diff --git a/README.md b/README.md index f7e9f4f..a614fc7 100644 --- a/README.md +++ b/README.md @@ -23,6 +23,12 @@ This package is basically a wrapper / guide for using various packages such as S ```bash git clone git@github.com:choderalab/harbor.git cd harbor -mamba env create -f devtools/environment_macos.yml + +# this creates a mamba / conda environment and install all the packages needed for the program +mamba env create -f devtools/environment.yml + +# this installs harbor into the harbor environment +# use pip install -e. if you want to develop it and have it be an editable install +conda activate harbor pip install . ``` diff --git a/data/Mpro_combined_labeled.sdf b/data/Mpro_combined_labeled.sdf new file mode 100644 index 0000000..1a978c2 --- /dev/null +++ b/data/Mpro_combined_labeled.sdf @@ -0,0 +1,56638 @@ +ALP-POS-477dc5b7-2 + -OEChem-03302316413D + + 40 43 0 1 0 0 0 0 0999 V2000 + 9.0820 0.6770 21.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5500 -0.3960 21.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0120 -1.2570 22.6250 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.0710 -0.9860 23.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7860 -0.4190 25.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8290 0.5240 24.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4660 -0.8840 22.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7870 0.0810 23.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0960 0.5540 23.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0870 0.0480 23.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4790 -1.4100 22.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7700 -0.9490 22.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0420 -1.7050 21.2670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4860 -0.8880 20.7760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7330 -0.2390 19.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6100 0.5420 20.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1450 0.6180 21.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0570 1.3790 21.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3770 2.0900 20.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7880 2.0560 19.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9150 1.2860 19.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3940 1.2110 17.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4390 0.4830 17.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0700 -0.2250 18.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9421 -2.3197 22.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2971 -0.2690 23.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5964 -1.9356 24.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0538 0.0995 25.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2426 -1.2452 25.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5598 1.4837 24.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3369 1.3185 24.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0957 0.4292 23.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2538 -2.1761 21.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2026 -1.8175 21.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6580 0.0667 22.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7237 1.4268 22.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5123 2.6773 21.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2497 2.6209 18.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8765 1.7825 17.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9062 -0.8336 18.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 28 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 32 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 37 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 39 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 40 1 0 0 0 0 +M END +> +ClC=1C=CC=2NCCC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1 + +> +Mpro-x12171_0A + +> +ALP-POS-477dc5b7-2 + +$$$$ +MAK-UNK-6435e6c2-8 + -OEChem-03302316413D + + 21 21 0 0 0 0 0 0 0999 V2000 + 10.1780 -0.7290 22.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2820 -0.1030 21.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1790 -0.1530 20.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5510 -0.2150 18.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6690 0.9130 18.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2170 1.0310 19.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9870 0.4820 20.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5470 0.5830 21.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0330 -0.7430 21.1270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7980 0.3080 17.8220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6090 0.9110 20.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0664 -0.0979 22.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6214 -0.8087 23.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4914 -1.7316 22.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4768 -0.7019 18.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0754 1.3305 17.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2885 1.5374 19.6408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5919 1.1255 21.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4205 -0.4276 22.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3117 1.1237 22.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7584 -1.5954 21.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 12 1 0 0 0 0 + 1 13 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 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6.5450 -6.1380 22.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8240 -5.7490 25.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6020 -2.5020 23.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7680 -1.5440 23.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7720 -1.7480 22.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7940 -0.8290 22.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0450 -1.1130 21.4840 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8600 0.2910 23.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8740 0.4830 24.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8390 -0.4280 24.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0334 -3.0995 17.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6632 -1.5903 18.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3840 -3.1761 18.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8088 -1.9268 22.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6116 -3.5579 21.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1298 -0.8149 19.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2290 -0.2564 21.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5112 -2.2753 21.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5261 -0.6468 21.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9544 -1.4052 23.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0111 -3.9943 22.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9820 -4.3214 24.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6086 -3.1754 24.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1356 -4.6731 23.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7969 -6.9419 22.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6559 -5.6612 21.8969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5110 -6.5604 23.1958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1141 -6.5793 25.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7687 -6.1349 25.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3989 -5.0076 25.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2707 -2.5470 24.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9458 -3.4970 23.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7512 -2.6226 22.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6625 1.0044 23.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9134 1.3476 25.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0787 -0.2681 25.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 22 1 0 0 0 0 + 1 23 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 25 1 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2750 0.3250 23.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3400 0.9370 23.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0040 0.5420 23.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0600 1.1810 24.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6720 0.9980 24.5300 N 0 0 3 0 0 0 0 0 0 0 0 0 + 7.6090 2.2130 24.7490 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2130 3.1470 25.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3570 1.6190 25.1020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4460 3.0070 23.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8050 4.4060 23.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3890 4.5860 23.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7820 4.7850 22.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7040 5.4210 23.6510 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2600 6.3770 22.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5970 -0.4720 23.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1180 -0.7850 22.9110 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.3160 -0.3820 24.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5660 -0.0560 21.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1040 0.9530 21.2260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4270 -0.5900 21.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6770 -0.1180 20.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5040 0.6750 20.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 0.9150 21.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8680 1.7210 21.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2610 2.3280 20.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7330 2.1110 19.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8590 1.2760 19.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3970 1.0220 17.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4650 0.2670 17.6610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0770 -0.2760 18.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2680 -1.9354 21.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3025 0.6576 23.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6503 1.7354 24.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1954 0.7134 25.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2804 2.2564 25.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4527 3.0997 22.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8302 2.3566 22.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7865 3.7134 23.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1063 5.4506 24.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7860 5.7948 21.7098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4662 4.0575 21.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9178 7.0688 23.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8414 5.8508 21.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4468 6.9440 22.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0036 -1.8681 22.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5538 -1.0640 24.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2402 -0.4369 23.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0782 -1.4110 21.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4159 0.4538 22.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4722 1.8885 22.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4099 2.9758 20.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2444 2.5795 18.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9066 1.4715 17.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9496 -0.8845 18.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 35 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 36 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 18 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 37 1 0 0 0 0 + 7 38 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 2 0 0 0 0 + 9 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 39 1 0 0 0 0 + 12 40 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 43 1 0 0 0 0 + 15 44 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 45 1 0 0 0 0 + 17 46 1 0 0 0 0 + 17 47 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 48 1 0 0 0 0 + 20 49 1 0 0 0 0 + 20 50 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 33 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 30 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 52 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 53 1 0 0 0 0 + 28 29 2 0 0 0 0 + 28 54 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 55 1 0 0 0 0 + 30 31 2 0 0 0 0 + 31 32 1 0 0 0 0 + 31 56 1 0 0 0 0 + 32 33 2 0 0 0 0 + 33 57 1 0 0 0 0 +M END +> +COC1(CS(=O)(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2)CC1 + +> +Mpro-P1986_0A + +> +EDJ-MED-76744c27-4 + +$$$$ +MED-COV-4280ac29-31 + -OEChem-03302316413D + + 41 43 0 0 0 0 0 0 0999 V2000 + 6.9530 -2.2370 20.8200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4150 -3.0910 19.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0530 -3.4430 19.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0220 -2.9400 19.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0770 1.9540 24.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0660 2.2190 25.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0730 1.2630 25.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0960 0.0660 25.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1230 -0.2500 24.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0500 -3.3600 22.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7440 -2.9860 22.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9080 -1.1320 20.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1730 -1.5280 21.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1030 -2.5210 23.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1890 -1.4900 23.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2090 -1.7000 22.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2130 -0.7410 22.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1770 0.4400 23.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1350 0.7230 23.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8710 -2.1760 22.9690 N 0 3 0 0 0 0 0 0 0 0 0 0 + 8.4009 -3.6989 18.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8319 -2.0982 18.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0379 -3.5868 19.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8473 2.6934 24.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0264 3.1753 26.0162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2870 1.4759 26.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3178 -0.6570 25.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8354 -3.8502 23.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6013 -4.0546 22.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1561 -2.3664 22.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1877 -3.9064 21.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1829 -0.7816 19.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4222 -0.3146 21.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7477 -2.2254 21.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7731 -0.6259 21.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4667 -3.4920 23.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8766 -2.5965 24.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2412 -2.6277 22.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0140 -0.9455 21.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9517 1.1728 22.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3469 -1.5362 23.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 11 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 19 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 15 2 0 0 0 0 + 9 19 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 20 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 38 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 40 1 0 0 0 0 + 20 41 1 0 0 0 0 +M CHG 1 20 1 +M END +> +CC(=O)N1CCN(Cc2cccc3ccccc23)CC1 + +> +Mpro-x0830_0A + +> 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0 0 0 0 0 0 0 0 0 0 + 12.9360 -0.7770 22.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6450 -3.4300 24.9420 N 0 3 0 0 0 0 0 0 0 0 0 0 + 7.6940 -5.5480 26.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0510 -2.8660 23.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0200 0.4820 23.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9700 1.3790 19.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1450 -1.6320 21.2730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1280 -1.3875 21.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0682 -4.5878 24.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5928 -2.9616 24.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3676 0.4745 23.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5490 -4.2247 25.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4352 -5.3459 24.5376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6440 1.5990 24.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0266 1.7608 17.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4261 -0.9686 24.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4561 -1.6016 23.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3310 -1.8875 21.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9341 -3.6700 27.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8027 -4.7932 26.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1411 -0.5965 18.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6943 -6.0126 26.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1952 -4.3745 27.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1880 0.7951 21.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7546 -2.7203 25.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1485 -2.7972 23.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7041 -3.5331 22.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2729 0.9606 24.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0693 1.9529 19.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 2 0 0 0 0 + 1 15 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 27 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 19 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 17 2 0 0 0 0 + 7 16 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 19 2 0 0 0 0 + 11 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0 0 0 0 0 0 0 0 0 0 0 0 + 6.5870 -19.8680 -1.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5980 -20.5420 -0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1730 -25.6710 2.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7330 -26.6950 4.3360 F 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0080 -23.2560 -0.1450 N 0 3 0 0 0 0 0 0 0 0 0 0 + 6.0330 -21.7780 -0.6740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8245 -25.1057 4.3034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3405 -23.4821 2.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8167 -23.2407 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0076 -24.9817 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6102 -25.2817 0.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4001 -24.1130 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6346 -23.3654 -2.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5237 -20.5844 -2.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5428 -18.8472 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6651 -20.1238 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2882 -26.2869 2.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7839 -22.6681 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5624 -22.9130 0.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 12 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 12 2 0 0 0 0 + 6 14 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 15 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 24 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 +M CHG 1 14 1 +M END +> +FC=1C=CC=C(CNCC2=CC=CO2)C1 + +> +Mpro-x0350_0A + +> +AAR-POS-0daf6b7e-36 + +$$$$ +NAU-LAT-8502cac5-6 + -OEChem-03302316413D + + 37 40 0 1 0 0 0 0 0999 V2000 + 8.9440 1.3610 21.0430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3910 0.2850 21.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8120 -0.6420 22.3970 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.2750 -0.0620 23.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3490 0.7830 24.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3020 -0.5320 22.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5370 0.3230 23.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8160 0.6430 24.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8900 0.0880 23.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3780 -1.1010 21.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6570 -0.7750 22.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0070 -1.4480 21.4930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4860 -0.2440 20.3980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7600 0.1960 19.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0190 1.3850 19.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7880 1.6080 17.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2990 0.6670 17.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9010 -0.2490 18.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4380 2.1780 20.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0570 2.3630 20.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5080 3.2630 21.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3210 3.9690 22.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6900 3.7720 22.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2560 2.8760 21.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4845 -1.6794 22.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3690 0.5333 23.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0454 -0.8648 24.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9741 1.3095 24.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9012 0.3264 23.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2181 -1.7851 21.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3051 -1.2071 20.5971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2489 2.4592 17.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4171 1.8092 19.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4387 3.4121 21.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8882 4.6737 22.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3226 4.3196 22.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3246 2.7198 21.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 10 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 28 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 18 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 19 1 0 0 0 0 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0 0 + 8.3970 0.2870 21.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9290 1.0820 21.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0750 -0.0440 21.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1200 0.6670 21.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1440 1.4090 21.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0520 1.5580 23.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2400 0.5920 19.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0760 -0.0140 18.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6920 0.3440 17.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6540 1.1300 17.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3130 1.3220 18.9590 N 0 3 0 0 0 0 0 0 0 0 0 0 + 4.3100 2.0540 19.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2010 2.1050 20.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4836 0.2824 22.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1546 1.8154 23.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9388 -1.8744 21.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2708 0.1144 25.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2304 1.5715 25.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2354 -0.6555 25.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8208 0.9045 24.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9262 -1.4411 23.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7659 -0.8468 22.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9747 2.0205 23.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1916 2.1950 23.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9222 0.5672 23.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8362 -0.6130 19.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1375 1.5673 16.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6030 2.5933 18.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4005 2.6720 21.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 26 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 18 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 22 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 38 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 39 1 0 0 0 0 + 24 40 1 0 0 0 0 +M CHG 1 22 1 +M END +> +CC=1C=CN2C=NN=C2C1NC(=O)C3CCOC=4C=CC(Cl)=CC34 + +> +Mpro-x12136_0A + +> +JAG-UCB-52b62a6f-11 + +$$$$ +DUN-NEW-f8ce3686-23 + -OEChem-03302316413D + + 42 44 0 0 0 0 0 0 0999 V2000 + 7.0000 0.7960 24.9130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6770 0.8240 25.4590 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4790 1.2350 26.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8070 1.8180 24.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3800 1.9790 24.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7510 3.0810 24.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2760 3.2230 24.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3410 2.4640 23.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0130 2.5640 23.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4480 3.4300 24.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.5310 4.2000 25.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8230 4.0960 25.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9920 -0.8030 25.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2920 -1.3190 26.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6820 -2.5640 26.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7740 -3.3120 25.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4940 -2.7970 24.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1090 -1.5400 24.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7880 -1.1490 22.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7950 -3.5240 22.4710 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6950 -2.0850 22.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2880 -1.8870 20.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2650 -2.7720 19.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6550 -3.8380 19.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0790 -2.3410 18.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0709 1.8690 23.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8646 1.0335 24.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2598 2.2177 25.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2526 4.0308 24.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8852 2.8524 22.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6710 1.7889 22.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7273 1.9626 23.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5007 3.5053 25.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8680 4.8841 26.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5328 4.7008 25.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2220 -0.7514 27.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1309 -2.9537 27.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2948 -4.2771 25.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7750 -1.0250 20.6615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0132 -3.1101 17.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6861 -1.3891 18.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1298 -2.2101 18.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 13 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 27 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 29 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 32 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 36 1 0 0 0 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0 0 0 + 13.5040 0.5020 22.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0200 -0.6980 22.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0970 -1.7670 21.3540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6900 -1.0510 22.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8010 -0.1690 22.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3130 -0.4530 22.9440 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.6680 0.1530 24.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7040 0.2110 21.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1510 1.2610 21.2400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6130 -0.4130 21.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8140 0.0040 20.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6940 0.8600 20.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2210 1.1840 21.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1290 1.9880 21.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4630 2.5220 20.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8780 2.2410 19.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9940 1.3950 19.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4390 1.0270 17.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4640 0.2170 17.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1180 -0.2750 18.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5095 1.6831 25.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7773 2.9458 25.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4976 3.1818 22.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3477 4.5081 21.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8587 4.0125 22.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7907 5.4448 22.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0028 2.3122 23.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5453 0.7608 22.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3412 -2.0041 21.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1331 -1.5378 22.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5736 0.1121 24.0894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9754 -0.4261 25.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3410 -1.2642 21.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7318 0.7892 22.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7802 2.2105 22.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6093 3.1652 20.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3516 2.6668 18.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9108 1.4311 17.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9466 -0.9406 18.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 31 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 8 35 1 0 0 0 0 + 8 36 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 37 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 38 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 39 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 30 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 44 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 45 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 46 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 47 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 48 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 49 1 0 0 0 0 +M END +> +CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1=O + +> +Mpro-P1835_0A + +> +EDJ-MED-015fb6b4-2 + +$$$$ +MAT-POS-fa06b69f-6 + -OEChem-03302316413D + + 41 43 0 1 0 0 0 0 0999 V2000 + 7.1820 -0.3940 18.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5540 -0.3080 19.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4950 0.6990 19.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9610 1.5060 17.9800 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8540 2.4340 18.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8810 2.1340 20.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8140 1.1320 20.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8250 -1.0710 20.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8480 -2.0310 20.3930 C 0 0 3 0 0 0 0 0 0 0 0 0 + 7.5580 -3.3110 19.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5280 -3.6190 19.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0700 -1.7620 21.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5000 -0.5510 21.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5890 0.9260 21.6430 S 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7930 1.7180 22.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8460 0.8690 22.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6750 -0.4080 22.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6380 3.0170 23.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4710 3.4720 24.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6300 4.9750 24.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3590 5.6360 24.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6080 5.2270 22.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3610 3.7370 22.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2032 3.1792 18.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2512 2.6139 20.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9791 0.7473 21.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2552 -0.9355 21.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2498 -1.6872 19.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3217 -4.0703 19.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1555 -2.5230 21.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8217 -1.9562 20.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7025 1.1533 23.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3972 -1.2034 22.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9899 3.1907 25.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4613 2.9974 24.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1739 5.3106 24.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2051 5.2404 23.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6403 5.7500 22.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1718 5.4961 21.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7026 3.4765 23.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8793 3.4472 21.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 29 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 2 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 18 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 34 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 38 1 0 0 0 0 + 22 39 1 0 0 0 0 + 23 40 1 0 0 0 0 + 23 41 1 0 0 0 0 +M END +> +O=CC(NC(=O)C1=CC=CS1)=CC1=CC=C(S1)N1CCOCC1 + +> +Mpro-x11894_0A + +> +MAT-POS-fa06b69f-6 + +$$$$ +LON-WEI-b8d98729-18 + -OEChem-03302316413D + + 65 67 0 1 0 0 0 0 0999 V2000 + 9.0250 1.2390 21.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0190 1.0820 21.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0230 -0.0440 21.3990 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.3420 0.1890 20.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1380 0.8760 19.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6650 1.3190 18.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4090 1.0400 17.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5610 0.3600 17.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9960 -0.0570 18.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4200 -1.4470 21.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6700 -1.6090 22.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6990 -1.7750 23.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9150 -1.9470 24.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0820 -1.9310 23.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4800 -2.0520 24.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9700 -0.7090 24.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5380 -3.1190 25.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0690 -1.7710 22.3330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8830 -1.6250 21.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6440 -2.5190 21.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4990 -2.3780 20.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2610 -3.8990 21.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9550 -4.7100 20.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6200 1.9440 22.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2540 3.2000 22.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6510 4.3600 22.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2930 4.3320 21.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3170 5.5720 22.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5140 5.6380 23.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0910 4.4820 23.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4780 3.2430 23.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1300 1.9980 24.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4420 1.4570 25.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2123 0.1452 22.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5698 1.0647 20.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7380 1.8688 18.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0425 1.3883 16.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9159 -0.6218 18.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7806 -1.7698 24.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9570 -2.0911 25.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1703 -2.3628 23.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9704 -0.8311 25.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0195 0.0152 23.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2734 -0.3418 25.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5560 -3.1651 25.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8280 -2.8622 26.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2714 -4.0971 24.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8696 -1.5146 20.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3517 -3.7967 21.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8616 -4.4337 22.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4218 -5.7027 20.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8661 -4.8245 20.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3562 -4.1875 19.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8461 1.6898 23.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5476 3.9582 22.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0182 5.3486 21.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3222 3.6689 20.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8895 6.4766 22.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9996 6.5913 23.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0276 4.5420 24.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1131 1.2163 23.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1725 2.2378 24.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9696 0.5573 25.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4589 2.2220 26.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3995 1.2006 25.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 35 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 36 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 37 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 38 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 19 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 40 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 17 45 1 0 0 0 0 + 17 46 1 0 0 0 0 + 17 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8.6090 1.0070 24.2180 N 0 3 0 0 0 0 0 0 0 0 0 0 + 10.0150 1.3060 24.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6030 -0.4760 22.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0090 0.5580 23.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3670 0.8600 23.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3100 0.1610 23.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5580 -1.1830 22.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8890 -0.8380 22.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0460 -1.6140 21.1220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4680 -0.5150 20.9120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7420 0.0100 19.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6310 0.8710 20.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1370 1.1430 21.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0800 1.9890 21.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4630 2.6030 20.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9010 2.3720 19.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9920 1.5010 18.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4880 1.2190 17.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5090 0.4100 17.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1080 -0.1710 18.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0119 -1.8951 22.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3114 -0.5939 23.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7566 -1.0177 24.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3191 1.5448 23.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0597 1.2623 25.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1732 2.3833 24.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2123 1.0552 25.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6876 1.6519 24.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3602 0.3955 23.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2573 -1.9954 21.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0981 -1.3432 21.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6030 0.6747 22.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7214 2.1817 22.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6294 3.2692 20.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4110 2.8578 18.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0034 1.6934 16.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9386 -0.8306 18.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 26 1 0 0 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11.6530 0.4410 24.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4080 -0.0500 24.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4050 -1.3030 22.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2660 -0.9050 22.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8950 -1.2860 22.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3050 -0.2700 21.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8320 0.8260 21.2700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1790 -0.6800 20.8400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4980 -0.0530 19.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8390 -0.2030 18.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2380 0.4270 17.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2360 1.2490 17.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7650 1.4980 19.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4160 0.8210 20.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9570 1.0590 21.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9230 1.9150 21.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7040 2.3840 19.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2870 2.6060 20.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2240 3.6620 20.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5030 4.0590 19.7480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8870 4.9210 21.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2090 3.1230 21.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7471 0.4875 23.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7463 1.0997 25.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5369 0.2356 24.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3285 -2.0196 21.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9725 -2.2525 21.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2180 -1.3859 23.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7796 -1.5341 21.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6482 -0.8776 18.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7484 1.7613 16.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4329 0.5551 22.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5876 2.0613 22.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2067 2.9002 18.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0896 4.9014 19.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1173 5.6757 21.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4335 4.6761 22.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5890 5.3197 20.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4537 3.8949 22.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7171 2.2327 21.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7243 2.8522 22.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 27 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 35 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 37 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 25 1 0 0 0 0 + 23 38 1 0 0 0 0 + 24 39 1 0 0 0 0 + 24 40 1 0 0 0 0 + 24 41 1 0 0 0 0 + 25 42 1 0 0 0 0 + 25 43 1 0 0 0 0 + 25 44 1 0 0 0 0 +M END +> +CC(C)(O)C=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1 + +> +Mpro-P2075_0A + +> +MAT-POS-c20a539d-4 + +$$$$ +EDJ-MED-49816e9b-1 + -OEChem-03302316413D + + 31 32 0 0 0 0 0 0 0999 V2000 + 10.5130 0.7520 22.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3510 0.5570 17.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6510 -0.9380 22.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2070 1.0020 19.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8630 0.2950 23.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5980 1.3070 21.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3320 -0.4670 22.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7620 1.6830 18.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0730 -0.8260 21.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8270 -0.6690 20.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3730 1.1660 20.9490 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2460 0.0710 19.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1650 -0.0140 21.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7600 -0.1100 18.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7800 1.1340 23.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4080 -1.3280 22.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3640 1.4440 17.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9480 -2.0930 22.5680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6676 1.3995 23.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8559 0.5996 23.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8290 2.0853 21.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1391 0.3952 21.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3817 1.6628 21.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9519 2.3931 18.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8254 -1.7927 21.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1654 -0.5753 21.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9643 -1.7329 20.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5455 -0.8404 18.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9233 2.0920 23.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2736 -2.2842 21.6512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0214 2.0003 16.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 15 2 0 0 0 0 + 1 19 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 5 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 2 0 0 0 0 + 4 12 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 16 2 0 0 0 0 + 8 17 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 13 1 0 0 0 0 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0.4310 19.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6610 0.8400 18.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5720 0.3770 17.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4960 -0.3600 18.4160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1700 0.7890 20.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0790 1.5600 20.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7440 1.9950 19.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5180 1.6480 18.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5384 -0.5858 23.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9312 -2.0146 22.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2942 0.7772 24.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6718 1.3928 24.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3243 0.2744 23.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2015 -2.1269 21.5213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4487 -1.7671 21.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4288 0.4546 21.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4614 1.8449 21.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8675 2.6082 19.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2566 1.9892 17.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 20 1 0 0 0 0 + 15 16 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 28 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 29 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 30 1 0 0 0 0 + 20 31 1 0 0 0 0 +M END +> +ClC=1C=CC=C(CC(=O)NC2=NN=C3C=CC=CN23)C1 + +> +Mpro-x12026_0A + +> +PET-UNK-e44ffd04-1 + +$$$$ +MAT-POS-fce787c2-6 + -OEChem-03302316413D + + 34 36 0 0 0 0 0 0 0999 V2000 + 14.0250 -1.5640 21.5230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7100 -0.7940 22.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9420 0.2410 23.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5490 0.8080 23.5810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8770 0.8620 23.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5850 0.4570 23.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4190 -1.2050 22.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3460 -0.5690 22.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9360 -0.9860 22.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9260 -2.2880 21.9670 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1720 -0.9470 23.5020 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3130 -0.0670 21.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6130 1.1180 21.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5050 -0.6810 20.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4640 -0.2420 19.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4400 0.6520 20.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0360 0.7630 21.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9700 1.5450 21.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2650 2.2620 20.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6180 2.1980 19.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7050 1.3860 19.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0560 1.2080 17.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9930 0.3780 17.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6460 -0.3360 18.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0546 1.6629 24.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7549 0.9401 24.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2441 -2.0145 21.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6845 -1.6615 20.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5778 0.2222 22.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6753 1.6039 22.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4293 2.8764 21.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0658 2.7698 18.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5237 1.7884 16.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3777 -1.0470 17.8486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 25 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 29 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 30 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 31 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 32 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 33 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 34 1 0 0 0 0 +M END +> +FC(F)(C(=O)NC=1C=NC=C2C=CC=CC12)C=3C=CC(Cl)=C(Cl)C3 + +> +Mpro-P0185_0A + +> +MAT-POS-fce787c2-6 + +$$$$ +BEN-DND-93268d01-7 + -OEChem-03302316413D + + 34 35 0 0 0 0 0 0 0999 V2000 + 13.2070 -1.6960 22.0270 F 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0310 -1.6670 23.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8430 -2.4500 24.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6920 -2.3820 25.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7580 -1.5300 26.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9480 -0.7550 25.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0570 -0.8270 23.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1090 -0.0290 23.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9620 -0.8650 22.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1140 -0.0550 21.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4580 1.0600 21.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9800 -0.6530 21.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1350 -0.0780 20.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9440 0.5800 20.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5560 0.7530 21.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4640 -0.1120 18.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7100 0.4330 17.7120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5740 1.0290 18.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1590 1.1250 19.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5808 -3.1023 23.7136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3062 -2.9967 26.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6558 -1.4649 27.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2239 -0.0875 25.7054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6650 0.7690 23.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6881 0.4188 22.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3963 -1.7156 21.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3218 -1.2390 23.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7227 -1.5309 21.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3334 1.3301 22.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5979 1.2899 21.9189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4533 -0.2350 22.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3795 -0.6064 18.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9464 1.4592 17.3206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2300 1.6204 19.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 32 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 33 1 0 0 0 0 + 19 34 1 0 0 0 0 +M END +> +CC=1C=CN=CC1NC(=O)CCC=2C=CC=CC2F + +> +Mpro-x10598_0A + +> +BEN-DND-93268d01-7 + +$$$$ +DUN-NEW-f8ce3686-24 + -OEChem-03302316413D + + 52 54 0 0 0 0 0 0 0999 V2000 + 11.0760 5.0810 22.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0660 -2.2540 20.8870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9350 -1.8030 23.0190 N 0 3 0 0 0 0 0 0 0 0 0 0 + 10.1080 5.7350 23.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4800 0.9080 23.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9360 -1.0730 20.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0310 -3.9340 19.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1730 -2.1030 23.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3640 4.7900 23.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4250 0.1180 23.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4840 -1.0750 22.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9890 2.2420 24.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1670 2.2760 23.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7240 -2.6720 22.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7300 -2.9310 19.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5160 0.2940 22.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0040 -2.9590 23.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2200 -1.4150 21.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2750 -2.4100 18.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8160 5.9160 22.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5320 0.9530 24.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2650 6.1520 24.6780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3680 -1.2640 23.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9510 3.4830 23.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4260 -1.8390 22.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9102 4.7796 21.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4846 -1.0306 23.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1624 -0.7764 19.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4305 -0.2439 21.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9789 -1.9403 24.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4260 -3.1599 23.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0626 5.6046 23.2574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2324 4.7312 24.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2899 -1.5517 21.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4880 3.1082 24.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1580 -1.8691 22.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1087 -3.5829 22.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3391 0.8827 22.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7334 -3.1684 24.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5066 -3.8371 22.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7138 -2.2526 21.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8841 -0.5381 21.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9379 -3.0613 17.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9077 -1.3871 18.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3744 -2.4038 18.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0966 6.4542 23.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0012 6.4953 21.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4051 4.9308 22.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6895 0.6682 24.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9736 3.3908 23.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9829 3.5070 21.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4205 -2.9031 22.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 9 1 0 0 0 0 + 1 26 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 22 2 0 0 0 0 + 5 10 2 0 0 0 0 + 5 13 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 15 2 0 0 0 0 + 8 23 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 16 2 0 0 0 0 + 11 25 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 21 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 20 46 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 49 1 0 0 0 0 + 23 25 2 0 0 0 0 + 24 50 1 0 0 0 0 + 24 51 1 0 0 0 0 + 25 52 1 0 0 0 0 +M CHG 1 3 1 +M END +> +CC(=O)NCCC1=CNC=2C(CN3CCN(CC3)C(=O)CCl)=CC=CC12 + +> +Mpro-x10506_0A + +> +DUN-NEW-f8ce3686-24 + +$$$$ +VLA-UCB-50c39ae8-7 + -OEChem-03302316413D + + 47 50 0 1 0 0 0 0 0999 V2000 + 14.0310 -1.4340 20.8210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1390 -0.4740 21.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8230 0.4030 22.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1110 1.2120 23.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7270 1.1340 23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0930 1.9600 24.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8410 1.4350 25.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8780 1.1720 23.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7620 -0.5700 22.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0280 0.2530 22.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5110 0.2210 22.8980 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.9470 0.5080 21.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2610 1.5010 20.8860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0090 -0.3900 20.9590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9700 -1.7700 21.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8930 -2.3010 21.8680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8460 -2.5970 20.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2720 -4.0160 20.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1500 0.1160 19.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4850 -0.0170 18.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7450 0.4580 17.5520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6280 1.1090 17.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1760 1.3420 19.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9580 0.8220 20.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0000 2.0750 19.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6140 2.2740 20.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3690 1.7660 21.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5110 1.0550 21.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9010 0.4567 22.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6294 1.8995 24.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0323 0.4929 25.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3927 2.1642 25.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9642 0.7111 24.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6237 2.1245 23.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2552 -1.2809 21.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2106 -0.8019 23.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0161 -2.6320 21.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5053 -2.1144 19.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4210 -4.5679 19.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0969 -3.9963 19.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6077 -4.5139 21.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4000 -0.5363 18.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0243 1.4857 17.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4031 2.4802 18.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7133 2.8316 20.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0515 1.9339 22.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0821 0.6644 22.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 30 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 31 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 35 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 24 28 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 44 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 45 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 46 1 0 0 0 0 + 28 47 1 0 0 0 0 +M END +> +CCC(=O)N(C(=O)[C@@H]1CCOC2=C1C=C(Cl)C=C2)C1=C2C=CC=CC2=CN=C1 + +> +Mpro-P0179_0A + +> +VLA-UCB-50c39ae8-7 + +$$$$ +EDJ-MED-6af13d92-1 + -OEChem-03302316413D + + 46 48 0 0 0 0 0 0 0999 V2000 + 6.4300 1.1030 16.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8400 0.8250 17.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2530 -0.1960 18.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7810 1.5840 18.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1660 1.4650 19.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6230 0.4920 20.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0380 0.4410 21.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5490 -0.4530 22.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9910 1.3130 21.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5310 2.2310 21.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1180 2.3200 19.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7080 -0.4140 19.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1790 -1.6290 20.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5760 -2.6990 20.5650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2890 -1.4930 21.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7400 -2.5270 22.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2320 -2.5110 22.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6060 -1.1870 22.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9300 -0.8310 22.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1890 0.5010 23.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0830 1.2330 23.5210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2840 2.5090 24.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9800 -1.6700 22.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2780 -1.1820 22.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5330 0.1230 22.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4960 0.9730 23.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0555 -0.8457 18.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4233 2.2708 17.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5937 -0.1946 22.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9326 -0.3150 23.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4935 -1.5024 22.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5286 1.2689 22.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7085 2.8829 21.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7655 3.0498 19.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8287 -0.6562 21.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2798 -2.3557 23.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4288 -3.5096 21.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5422 -3.2424 23.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7088 -2.7564 21.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3092 2.9725 24.3397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8423 2.3841 25.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8559 3.1540 23.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7876 -2.6935 22.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0973 -1.8288 22.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5508 0.4835 22.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7010 1.9956 23.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 12 2 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 2 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 32 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 23 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 26 1 0 0 0 0 + 21 22 1 0 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20.8840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4080 -1.4760 21.3370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9300 -2.5140 22.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4270 -2.4670 22.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8010 -1.1220 22.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1330 -0.7820 22.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4200 0.5060 23.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3290 1.2360 23.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5480 2.5650 24.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1660 -1.5890 22.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4650 -1.1060 22.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7470 0.1570 22.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7320 0.9630 23.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1473 -0.9189 18.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6280 2.3211 17.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4832 -0.3606 22.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5974 1.1157 22.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7793 2.7670 21.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9008 3.0455 19.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9591 -0.6577 21.1739 H 0 0 0 0 0 0 0 0 0 0 0 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11.7810 0.8660 23.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2200 -0.4400 24.0530 N 0 0 3 0 0 0 0 0 0 0 0 0 + 11.6530 6.1490 23.5160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1710 4.6960 25.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4350 4.8220 23.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6790 4.7780 23.7810 S 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7982 -1.5389 25.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3147 0.0010 25.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2275 0.0301 24.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0674 -2.3698 23.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3620 -2.0754 24.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4323 -2.4986 22.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3339 -1.3928 21.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4269 -0.6376 23.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4706 -0.2950 21.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5710 2.1782 22.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3125 4.2882 22.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0971 2.0382 24.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3494 6.8940 24.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6059 5.9263 23.7219 H 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 8.9883 -1.2531 24.7795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4252 0.8633 25.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9903 0.9379 25.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5304 1.7171 24.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6519 -0.5686 25.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5768 0.1334 23.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8197 -1.6334 23.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2920 -1.3095 21.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7603 1.5936 22.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1128 1.6993 21.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7782 0.1052 21.9590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0899 2.0607 19.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0507 1.7634 16.9468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1453 -0.5529 18.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 23 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 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22.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7150 -1.0530 22.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8920 -1.8690 21.1680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4410 -0.6750 20.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6060 -0.2080 19.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5720 0.7150 20.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1510 0.7510 21.3810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0580 1.4550 21.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3090 2.1330 20.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7240 2.1160 19.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9070 1.4220 19.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3830 1.2390 17.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4170 0.4700 17.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9900 -0.2330 18.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3959 -0.7654 23.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8026 -2.0673 22.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1308 0.6254 24.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5106 1.1937 24.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1877 0.1352 23.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0781 -2.1192 21.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2330 -1.6143 21.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7286 1.5044 22.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4123 2.6647 20.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1538 2.6287 18.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8731 1.7574 16.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8188 -0.8724 18.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 30 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 32 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 33 1 0 0 0 0 +M END +> +ClC=1C=CC=C(CC(=O)NC=2C=NC=C3C=CC=NC23)C1 + +> +Mpro-x11530_0A + +> +MAT-POS-bb423b95-2 + +$$$$ +MAT-POS-968e8d9c-1 + -OEChem-03302316413D + + 37 40 0 1 0 0 0 0 0999 V2000 + 8.5410 0.9130 21.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2120 -0.2710 21.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7340 -1.2340 22.1880 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.2190 -1.5760 21.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1150 -0.7600 22.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7410 -0.9020 24.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4320 -0.6140 23.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4520 -0.5090 24.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2270 0.0570 25.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9790 0.5700 26.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1760 -0.0960 23.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9750 0.4990 25.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4220 1.2070 25.4510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5350 -0.8620 20.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7720 -0.4030 19.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8220 0.5820 19.2470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5400 1.0060 17.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2260 0.3400 17.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0050 -0.5760 17.7960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1610 0.9910 20.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9230 1.8160 20.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2020 2.4260 20.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1592 -2.1685 22.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3809 -2.6446 22.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4695 -1.3616 20.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1537 -1.0993 22.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0382 0.2997 22.5563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0219 0.0974 26.4590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7934 1.0218 26.9943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3648 -0.1604 23.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6171 -1.8586 20.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8388 1.7918 17.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1987 0.2635 21.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5142 2.0957 19.4408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0968 1.6432 21.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7341 3.1549 20.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3167 2.7023 21.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 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22.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4960 -2.7100 23.2900 N 0 3 0 0 0 0 0 0 0 0 0 0 + 8.3730 -3.9190 26.4730 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8110 -6.0970 28.4280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8238 -3.0975 17.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8693 -1.5310 18.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2684 -2.6537 18.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0907 -1.1958 20.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1354 -0.8837 21.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8467 -2.7599 22.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8632 -4.3445 21.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3357 -4.3618 23.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2688 -4.5750 22.3507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0303 -2.2331 24.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4462 -3.4741 23.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2582 -3.9156 25.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2925 -6.0317 24.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8869 -5.5241 24.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1051 -7.2001 26.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4730 -6.3544 26.8005 H 0 0 0 0 0 0 0 0 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+ 26 27 0 1 0 0 0 0 0999 V2000 + 23.6370 -8.0850 5.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.3870 -6.8070 6.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.7580 -6.7870 6.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4950 -7.9840 5.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.7680 -9.2390 5.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.5680 -10.4870 5.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9020 -10.5890 6.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 28.3680 -11.3720 8.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.4810 -13.3370 7.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2730 -12.5050 5.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.3580 -9.2600 5.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.9160 -11.1740 6.1930 N 0 0 2 0 0 0 0 0 0 0 0 0 + 28.3360 -12.7930 8.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 21.8520 -8.0630 5.7710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 23.8348 -5.9142 6.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.2854 -5.8819 6.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.5749 -7.9701 5.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9574 -11.1349 4.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.4804 -10.1887 4.5528 H 0 0 0 0 0 0 0 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11.0890 0.3540 23.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5830 0.5850 17.3890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4860 -1.1650 21.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3940 0.6120 23.8370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5780 0.8180 20.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8320 -0.9220 22.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0600 1.0110 21.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5780 -0.5090 22.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9440 1.4250 18.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5730 -0.0050 21.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4440 -0.5270 20.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1390 0.9730 20.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7370 0.0660 19.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0900 -0.7060 22.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1940 -0.0180 18.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2580 -0.0090 23.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4700 1.2810 17.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9820 -1.8490 21.1430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3903 0.8520 24.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1424 -1.8555 21.1440 H 0 0 0 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9.1440 -2.9770 23.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3700 -0.5150 21.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6470 -0.0300 19.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5290 0.8220 20.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0670 1.1630 21.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9920 1.9890 21.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3220 2.5120 20.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7220 2.2050 19.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8370 1.3580 19.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3070 1.0140 17.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3440 0.2160 17.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9880 -0.2810 18.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2576 -1.7285 21.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5630 1.8382 24.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1131 1.5240 25.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5817 1.9091 23.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3241 -0.8692 24.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1933 -0.0990 23.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9621 -4.0025 23.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1860 -2.8863 23.9437 H 0 0 0 0 0 0 0 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23.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1860 0.8440 22.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9100 -0.4370 22.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1890 -1.3790 21.7980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6280 -0.9390 22.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5690 -0.1290 22.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8220 1.1680 23.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1470 -0.6080 22.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5070 0.0730 21.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9680 1.1100 21.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4000 -0.5340 21.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5970 -0.0990 19.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4780 0.7440 20.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9910 1.0020 21.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9290 1.8340 21.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2960 2.4470 20.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7270 2.2300 19.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8260 1.3740 19.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3210 1.1180 17.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3420 0.3170 17.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9450 -0.2760 18.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8401 6.6526 26.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3791 8.3063 25.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0644 8.3232 27.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2222 9.2177 26.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6832 7.5640 27.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1840 5.7454 22.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4705 4.7798 24.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4217 4.1949 21.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9186 3.2659 22.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5650 4.1206 23.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8836 3.1385 25.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1387 5.6075 25.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6537 4.6918 25.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2051 1.1990 22.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4482 -1.9574 22.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0020 1.7891 23.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1513 -1.6957 22.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5640 -0.3758 23.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1214 -1.3811 21.4615 H 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 11.5870 -1.1760 22.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6120 -0.5730 22.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0510 -5.5420 26.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2800 -3.4180 25.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8590 1.4070 19.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2070 -4.9600 25.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1200 -3.9900 26.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1420 0.0080 18.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6270 -0.0820 21.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9050 -0.8010 22.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3940 -0.5170 21.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2060 0.8460 20.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8710 -2.9600 23.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9780 0.3340 23.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6470 0.0510 19.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1200 -1.5130 21.1630 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9674 -6.0667 26.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5644 -5.7722 28.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3176 0.4261 23.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9632 1.8337 17.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3555 -2.8980 25.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5946 1.4003 24.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0440 0.8028 21.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4687 -1.0308 24.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3710 -1.5115 23.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3167 -1.9222 21.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7094 -4.9924 27.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3420 -6.6027 26.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9759 -2.3609 25.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6275 -3.9797 24.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9477 1.9669 19.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6217 -5.5730 24.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2701 -4.9965 24.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0564 -3.9605 27.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7008 -3.3750 27.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0393 -0.5629 18.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9926 -1.2797 21.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2701 -3.5850 22.9131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9306 -3.0200 23.3007 H 0 0 0 0 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+ClC=1C=CC=C(C1)N(CCC2CCCCC2)C(=O)NC=3C=CC=NC3 + +> +Mpro-x10236_0A + +> +JOR-UNI-2fc98d0b-12 + +$$$$ +MAT-POS-90fd5f68-2 + -OEChem-03302316413D + + 41 43 0 0 0 0 0 0 0999 V2000 + 13.9860 -1.2650 21.5470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6530 -0.8040 22.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8690 0.0930 23.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7910 0.4890 24.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5210 0.0020 24.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3970 -1.3080 22.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3050 -0.8770 23.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9020 -1.2370 22.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2930 -0.1990 21.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8900 0.8340 21.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0790 -0.5310 21.2060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4260 -0.0130 20.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8250 -0.2770 18.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2520 0.2390 17.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2320 1.0680 17.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7070 1.4310 19.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3140 0.8630 20.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7830 1.2040 21.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7350 2.0710 21.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6260 2.3260 19.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1510 2.6530 20.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0230 3.6280 20.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6150 3.9490 21.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4510 4.0770 19.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1060 4.6260 19.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8587 0.4782 23.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9395 1.1796 25.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6893 0.3100 24.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2628 -2.0337 21.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9311 -2.2025 22.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2705 -1.3267 23.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5819 -1.2336 21.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6591 -0.9482 18.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7715 1.4942 16.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2153 0.7703 22.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3503 2.3120 22.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1640 2.7615 18.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9633 4.0345 18.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1590 4.9317 18.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6040 3.8621 19.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.0623 5.4999 20.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 27 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 35 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 37 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 38 1 0 0 0 0 + 25 39 1 0 0 0 0 + 25 40 1 0 0 0 0 + 25 41 1 0 0 0 0 +M END +> +CNC(=O)C=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1 + +> +Mpro-P2185_0A + +> +MAT-POS-90fd5f68-2 + +$$$$ +MAT-POS-932d1078-3 + -OEChem-03302316413D + + 43 46 0 1 0 0 0 0 0999 V2000 + 9.3100 1.1570 20.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8260 0.1630 21.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4470 -0.3830 22.8100 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.9610 -0.3640 22.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7240 -1.0460 21.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0950 -0.9640 21.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8170 -1.5390 20.9820 F 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7760 -0.2710 22.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0190 0.4120 23.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6350 1.1170 24.8310 F 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6350 0.3960 23.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9880 1.1490 24.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6480 0.7250 25.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8390 0.6410 23.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8650 -1.6040 23.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3160 -2.8340 22.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7110 -0.4450 21.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9140 -0.0030 19.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7610 0.7880 20.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3050 1.0660 21.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2120 1.8580 21.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5220 2.4140 20.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9170 2.1730 19.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0410 1.3510 19.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5040 1.0720 17.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5660 0.3290 17.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2390 -0.1910 18.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2454 -1.6303 21.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8552 -0.2648 22.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6741 -0.2660 25.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1741 1.4472 25.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8110 0.3367 24.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8234 1.6298 23.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7860 -3.6764 23.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1109 -2.8273 21.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3977 -2.9429 22.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4255 -1.2844 21.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8301 0.6450 22.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8820 2.0532 22.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6644 3.0433 20.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3684 2.6124 18.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9556 1.4923 16.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1002 -0.8034 18.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 11 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 27 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 38 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 40 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 41 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 25 42 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 43 1 0 0 0 0 +M END +> +CO[C@]1(CCOC=2C(F)=CC(F)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34 + +> +Mpro-P0661_0A + +> +MAT-POS-932d1078-3 + +$$$$ +ALP-POS-477dc5b7-5 + -OEChem-03302316413D + + 46 50 0 1 0 0 0 0 0999 V2000 + 9.4230 1.4070 21.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0000 0.4660 21.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6980 0.0410 22.9810 C 0 0 2 0 0 0 0 0 0 0 0 0 + 9.1250 0.9510 24.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9560 2.1960 24.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3210 1.8740 24.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2260 0.1770 22.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9270 1.1130 23.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2910 1.3070 23.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9860 0.5400 22.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9450 -0.6090 21.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3080 -0.4130 21.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1920 -1.3850 20.6920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8600 -0.2050 21.3200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5060 -1.5550 21.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6980 -2.2750 22.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3990 -1.4130 23.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0910 0.2270 20.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9160 1.0170 20.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3980 1.3870 21.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2860 2.1750 21.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6400 2.6450 20.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0910 2.3050 19.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2250 1.4720 19.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7190 1.0670 17.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7910 0.3080 17.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4490 -0.0840 18.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1049 1.2521 23.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0935 0.3805 25.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9225 2.8103 23.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5342 2.7653 25.1524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8055 2.0482 24.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0471 0.6845 22.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4424 -1.3633 21.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7214 -1.4728 22.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1264 -2.1378 20.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3546 -3.2053 22.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4091 -2.5155 21.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7599 -1.3728 24.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3546 -1.8951 23.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8904 1.0403 22.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9048 2.4356 22.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7750 3.2838 20.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5773 2.6754 18.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1884 1.3977 17.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3305 -0.6918 18.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 28 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 30 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 32 1 0 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-9.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1870 33.1320 -8.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1400 31.8980 -7.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7080 28.8580 -9.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1950 28.8740 -10.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0790 27.8870 -11.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4850 26.8550 -10.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + -4.5100 25.1600 -9.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -3.0100 26.8340 -9.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 + -2.1100 27.8410 -8.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.1830 31.0220 -8.2390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4320 29.7290 -9.2360 O 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3550 25.7610 -10.6470 O 0 0 0 0 0 0 0 0 0 0 0 0 + -3.5690 25.7230 -8.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7903 31.2047 -6.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.1317 30.3210 -8.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.3007 32.3048 -9.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.1691 32.6486 -8.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.8928 34.5909 -8.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0179 33.7369 -7.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.2263 33.0546 -10.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8225 34.7098 -9.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9502 32.8686 -9.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5822 33.9105 -7.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7810 31.3034 -7.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4579 32.2363 -6.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8893 29.6569 -11.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 + -3.4554 27.9152 -12.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 + -5.5268 25.3431 -9.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 + -4.3394 24.0765 -9.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7334 27.8134 -7.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 15 1 0 0 0 0 + 1 16 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 14 1 0 0 0 0 + 9 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0 0 0 0 0 0 0 0 + 7.2160 -0.0810 18.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6190 0.5340 17.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5060 1.2230 17.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5950 0.7040 20.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9440 1.3510 19.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8130 2.0940 19.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2707 0.7805 23.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3920 1.8047 24.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1016 0.9481 24.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5731 -2.0608 21.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8947 -1.6152 22.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2043 -1.3949 21.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1067 -0.6576 18.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0091 1.7099 16.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1984 0.7662 21.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4877 2.4802 18.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0233 2.8349 19.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 20 1 0 0 0 0 + 5 7 1 0 0 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22.4790 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0070 -0.5230 23.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3700 0.8710 24.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7800 1.0160 24.4890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3290 -0.0560 21.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8480 1.0150 20.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2830 -0.5920 20.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5090 -0.0100 19.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4020 0.8180 19.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9670 1.0080 21.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8950 1.8090 21.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2060 2.4590 20.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5890 2.3100 19.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6900 1.4830 18.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1170 1.2660 17.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1380 0.4920 17.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8030 -0.1250 18.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9927 -1.9827 21.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2980 1.3099 24.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6740 -1.9524 22.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9312 -0.5660 23.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2428 -1.2395 24.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1065 1.5787 23.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7920 1.1089 25.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0254 -1.5202 20.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4899 0.5134 22.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5802 1.9382 22.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3611 3.0869 20.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0484 2.8264 18.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5757 1.7634 16.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6306 -0.7604 17.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 26 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 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21.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0070 -0.8430 22.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1670 -1.5460 21.0110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5270 -0.5520 20.8090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7440 -0.0260 19.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6110 0.7870 20.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1680 1.0370 21.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1250 1.8860 21.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4680 2.5200 20.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8530 2.3110 19.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9310 1.4410 19.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4060 1.2240 17.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4430 0.4580 17.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0830 -0.1420 18.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0943 -1.8752 22.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3683 -0.4761 23.5695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7209 -1.0312 24.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5818 1.5914 23.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1455 1.2984 24.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3734 2.2520 24.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2429 0.7683 25.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7897 1.5578 24.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4654 0.3896 23.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3837 -1.9962 21.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2064 -1.4076 21.2153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6622 0.5492 22.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8093 2.0649 22.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6440 3.1853 20.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3320 2.8126 18.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8890 1.7150 16.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9292 -0.7656 18.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 28 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 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18.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4470 0.8570 21.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2140 -3.4710 25.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2950 1.6160 21.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8910 2.0400 19.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8790 -1.0540 22.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1230 -1.4000 23.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9960 -6.2240 26.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9670 -4.5710 26.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5360 -2.7120 23.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9810 -0.5050 23.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2730 -0.9370 24.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2710 -5.9690 28.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2510 -1.1340 24.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1080 0.0990 21.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5830 -0.2290 18.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3730 1.1860 21.0140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1710 0.5300 20.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6260 1.7090 18.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8020 -2.1590 25.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0870 -3.7370 24.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7710 -4.5670 25.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5277 -1.3631 21.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7559 -1.6253 20.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5870 -2.4074 22.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1114 -6.7691 27.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1244 1.1336 22.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5183 0.9144 24.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7682 0.5325 22.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7046 1.8811 21.9007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9946 2.6338 19.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8278 -0.8352 21.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4385 -5.4830 26.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7291 -7.2370 26.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2092 -2.9291 22.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7233 -0.6363 25.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9172 -5.0392 28.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2078 -6.7932 29.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9234 -0.1212 24.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3121 2.0426 17.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1293 -1.9421 26.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4159 -4.7496 23.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0977 -5.4645 25.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 25 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 10 1 0 0 0 0 + 4 25 2 0 0 0 0 + 5 24 1 0 0 0 0 + 5 32 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 15 2 0 0 0 0 + 6 34 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 18 2 0 0 0 0 + 9 20 1 0 0 0 0 + 9 36 1 0 0 0 0 + 9 37 1 0 0 0 0 + 10 27 2 0 0 0 0 + 10 28 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 27 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 2 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 39 1 0 0 0 0 + 14 28 2 0 0 0 0 + 14 40 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 41 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 23 1 0 0 0 0 + 17 22 1 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 18 31 1 0 0 0 0 + 19 30 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 45 1 0 0 0 0 + 22 46 1 0 0 0 0 + 22 47 1 0 0 0 0 + 23 29 2 0 0 0 0 + 23 48 1 0 0 0 0 + 24 26 2 0 0 0 0 + 28 49 1 0 0 0 0 + 29 50 1 0 0 0 0 + 30 51 1 0 0 0 0 + 31 52 1 0 0 0 0 +M END +> +O=C(CN1N=NC=2C=CC=CC12)N(CC=3C=CSC3)C=4C=CC(NC(=O)C5CC5)=CC4 + +> +Mpro-x10870_0A + +> +ALP-POS-c59291d4-3 + +$$$$ +WAR-XCH-79d12f6e-6 + -OEChem-03302316413D + + 40 41 0 0 0 0 0 0 0999 V2000 + 7.5030 -2.5470 23.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0470 -5.1850 29.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6790 -1.1300 25.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0680 -4.8430 28.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7950 -4.2600 22.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3670 -3.4000 23.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7250 -3.5730 19.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2920 -2.7050 18.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1970 -5.6230 27.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1360 -5.3120 26.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9730 -4.2040 26.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0310 -3.9300 25.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8330 -3.4120 26.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8940 -3.7370 27.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8700 -1.6340 22.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2790 -2.4590 21.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2350 -3.4240 21.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2410 -1.4880 25.6110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8570 -4.3940 19.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5460 -1.9930 25.3150 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5261 -5.1749 30.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2346 -4.4437 29.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6356 -6.1858 28.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6252 -4.9083 22.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9470 -4.8817 21.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5120 -2.7742 23.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0795 -4.0354 24.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8068 -2.9526 17.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1091 -1.6474 19.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3748 -2.8804 18.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3486 -6.4904 28.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0080 -5.9385 26.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8165 -4.6971 25.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5802 -3.9539 24.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4708 -2.9381 25.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0159 -3.1196 27.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0078 -1.0032 22.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7087 -0.9960 22.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4623 -1.7885 20.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2025 -3.0055 21.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 15 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 20 2 0 0 0 0 + 4 9 2 0 0 0 0 + 4 14 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 19 2 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 32 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 20 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 16 1 0 0 0 0 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10.3320 -0.0160 23.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7400 -0.0230 22.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8960 1.0920 23.5800 S 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1160 0.4350 22.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6790 -0.5930 21.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3120 -0.8890 22.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1430 -2.1470 23.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9910 -2.1410 24.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9570 -3.1290 25.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7180 -4.0250 25.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6310 -4.9150 26.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8900 -5.7540 26.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1390 -4.8750 26.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2020 -3.9990 25.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4978 -1.7760 20.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2966 -1.5387 21.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3022 0.1309 22.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3505 1.3729 23.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9046 2.5323 21.5114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4399 2.5218 19.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9223 1.7193 17.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1808 -0.7048 18.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9711 1.0220 23.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3106 -0.4580 24.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1296 0.8067 22.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3053 -1.1308 21.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7713 -1.6722 21.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8584 -2.7519 22.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0308 -2.5873 23.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9600 -1.1309 24.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0737 -2.3187 23.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8904 -2.5169 26.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8217 -3.3887 25.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7553 -4.6664 24.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4962 -4.2777 27.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7665 -5.5873 26.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8307 -6.2882 27.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9588 -6.4824 25.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1243 -4.2268 27.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0299 -5.5195 26.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2905 -4.6485 24.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0855 -3.3471 25.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 29 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 31 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 33 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 36 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 21 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 20 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 39 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 44 1 0 0 0 0 + 22 45 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 28 1 0 0 0 0 + 23 46 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 25 26 1 0 0 0 0 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0 0 0 0 + 21.8130 -23.3190 17.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.2670 -22.2480 17.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.3260 -22.1400 15.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.7990 -20.8840 15.0360 C 0 0 1 0 0 0 0 0 0 0 0 0 + 19.9480 -20.0340 15.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.9060 -20.0420 14.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.8680 -19.6740 13.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 22.8750 -19.7460 15.2500 O 0 5 0 0 0 0 0 0 0 0 0 0 + 25.4078 -28.7024 17.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.7029 -27.6793 15.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.3245 -25.5083 14.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4121 -24.0939 13.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.8942 -23.1338 13.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4846 -22.2992 13.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.3178 -25.6786 19.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.7479 -23.3725 18.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.7774 -21.4670 17.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.1482 -21.2128 14.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.5918 -19.1426 15.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.0855 -20.6220 16.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.5520 -19.7235 16.8353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 10 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 22 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 27 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 31 1 0 0 0 0 + 17 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 +M CHG 1 20 -1 +M END +> +C[C@@H](C(O)=O)C1=C(C)C2=C(C=C1)C1=C(N2)C=CC(Cl)=C1 + +> +Mpro-x11223_0A + +> +MAK-UNK-0d6072ac-20 + +$$$$ +MAT-POS-e9e99895-13 + -OEChem-03302316413D + + 57 60 0 1 0 0 0 0 0999 V2000 + 13.9280 -1.2350 21.4320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6680 -0.5610 22.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9500 0.3760 23.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5510 1.0140 23.6270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9300 0.8630 24.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6310 0.4470 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3670 -0.9780 22.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3300 -0.4690 22.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8840 -0.9120 22.7090 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.8520 -2.4130 22.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0490 -0.6610 23.8940 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4510 0.4840 24.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5710 1.5450 23.6550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6280 0.3730 25.5150 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.0670 1.3870 26.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7900 2.0180 27.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1700 0.7680 25.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6910 1.2040 26.5880 N 0 3 2 0 0 0 0 0 0 0 0 0 + 3.4150 1.9340 26.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3470 -0.1220 21.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9690 0.8200 20.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1490 -0.5300 21.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4820 0.0030 19.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3960 0.9110 20.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8680 1.2350 21.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8140 2.0980 21.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2370 2.6820 20.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7080 2.4030 19.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8000 1.5140 18.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3230 1.1740 17.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3250 0.3300 17.4750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8740 -0.2340 18.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1464 1.5677 24.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8361 0.8381 24.6007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1552 -1.6978 21.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8151 -2.7265 22.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4667 -2.6174 21.5110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2516 -2.9726 23.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9093 -1.4414 24.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6802 -0.6489 25.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6086 0.8721 27.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7147 2.1582 26.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7806 1.9866 28.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7027 3.0612 26.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1041 1.5878 24.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5878 -0.0926 24.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5701 0.3988 27.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1126 2.2317 27.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5361 2.8314 25.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6421 1.2847 26.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6956 -1.2748 21.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3047 0.7938 22.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4269 2.3273 22.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4077 3.3635 20.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2458 2.8626 18.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8753 1.6329 16.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6858 -0.9284 18.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 33 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 34 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 35 1 0 0 0 0 + 8 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0 0 0 0 0 0 + 13.8620 -0.8690 21.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4530 -0.8910 22.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5030 -1.8810 23.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5300 -1.9770 24.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5270 -3.3900 24.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8350 -3.7000 25.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8440 -5.0960 26.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6580 -5.2990 27.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3510 -5.0090 26.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3490 -3.6090 25.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4004 -1.7255 20.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2353 -1.1710 21.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2670 0.5895 22.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4395 2.1153 22.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1711 3.1978 21.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7124 2.7552 18.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1382 1.5534 17.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2204 -0.9258 18.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3776 1.3879 23.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4589 0.1366 24.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.5029 0.1695 22.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4132 -1.4806 21.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8017 -1.5278 21.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1266 -2.4985 22.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4834 -2.2604 23.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8295 -1.2619 25.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5179 -1.7311 23.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4262 -4.1015 24.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6631 -3.6308 24.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9801 -2.9565 26.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7994 -5.8465 25.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7747 -5.2257 26.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6515 -6.3403 27.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7545 -4.6197 28.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2123 -5.7502 25.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5216 -5.0859 27.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4127 -3.4694 25.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4052 -2.8677 26.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 29 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 31 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 33 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 36 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 21 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 20 2 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 39 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 44 1 0 0 0 0 + 22 45 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 28 1 0 0 0 0 + 23 46 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 47 1 0 0 0 0 + 24 48 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 49 1 0 0 0 0 + 25 50 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 51 1 0 0 0 0 + 26 52 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 53 1 0 0 0 0 + 27 54 1 0 0 0 0 + 28 55 1 0 0 0 0 + 28 56 1 0 0 0 0 +M END +> +O=C(CC=1C=NC=C2C=CC=CC12)N(CCC3CCCCC3)CC4=CC=CS4 + +> +Mpro-P0016_0A + +> +ALP-POS-64a710fa-1 + +$$$$ +MAT-POS-590ac91e-25 + -OEChem-03302316413D + + 35 37 0 1 0 0 0 0 0999 V2000 + 9.7860 0.8840 21.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2860 -0.1730 21.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1150 -0.6580 21.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2900 -0.1010 20.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6750 -0.0780 18.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9130 0.4310 17.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7220 0.9300 18.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2500 0.9490 19.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0370 0.4380 20.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5780 0.5130 21.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9650 -1.0740 22.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4560 -0.7580 22.8870 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.8490 0.3600 23.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6640 -0.3690 24.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4410 -1.4250 24.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4800 -1.8470 23.0430 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4460 -1.0040 21.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7928 -1.5054 21.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6367 -0.4922 18.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0941 1.3414 17.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2747 1.3588 19.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5956 1.0057 21.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4981 -0.5035 22.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3061 1.0913 22.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4187 -0.9925 23.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9008 -2.1071 22.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4541 1.1271 23.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9581 0.8290 24.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3503 0.3260 25.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0021 -0.8370 25.6576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3670 -1.0052 23.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6869 -2.2767 24.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1605 -2.8983 22.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2457 -0.2734 21.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1161 -1.4446 20.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 21 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 27 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 +M END +> +CC=1C=CN=CC1NC(=O)CC23CC3CCC2 + +> +Mpro-x10478_0A + +> +MAT-POS-590ac91e-25 + +$$$$ +JAN-GHE-83b26c96-3 + -OEChem-03302316413D + + 38 40 0 1 0 0 0 0 0999 V2000 + 14.1630 -1.5720 21.0790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8980 -0.9160 22.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2000 0.0790 22.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1860 0.5740 23.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8920 0.0920 23.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6150 -1.4050 21.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5890 -0.8820 22.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1440 -1.2930 22.4550 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.3580 -1.4460 23.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5440 -0.2780 21.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1210 0.7730 21.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3600 -0.6420 20.9150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6530 0.0640 19.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5310 0.8520 20.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8550 1.4990 19.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3360 1.3410 17.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4080 0.6070 17.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0490 -0.0180 18.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0680 1.0360 21.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7350 1.1650 21.8130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6760 1.4270 23.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9370 1.4620 23.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8110 1.2020 22.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2059 0.4634 23.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4042 1.3396 24.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1121 0.4768 24.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4090 -2.1903 21.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1570 -2.2729 21.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3231 -1.7423 23.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8319 -2.2176 24.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3550 -0.4878 24.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9484 -1.4924 21.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9837 2.1048 19.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8121 1.8428 17.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9154 -0.6151 18.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7547 1.5943 23.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1720 1.6530 24.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8866 1.1402 22.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 25 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 27 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 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0 0 0 0 0 0 + 5.3738 0.3141 22.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3700 1.6536 22.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2786 2.8768 20.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1910 2.7526 18.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 28 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 29 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 30 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 31 1 0 0 0 0 + 20 32 1 0 0 0 0 +M END +> +ClC=1C=CC=C(CC(=O)NC=2N=CN3C=CC=CC23)C1 + +> +Mpro-x11493_0A + +> +EDJ-MED-50fe53e8-3 + +$$$$ +MAT-POS-3b92565d-1 + -OEChem-03302316413D + + 38 40 0 0 0 0 0 0 0999 V2000 + 9.1190 0.5810 20.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5110 -0.4690 21.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9310 -1.4500 22.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3240 -1.0830 22.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4370 -1.5450 21.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6890 -1.0570 22.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0560 -1.6050 21.3140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8780 -0.1260 23.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7860 0.3160 23.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5160 -0.1720 23.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3780 0.1690 24.3470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4700 1.1990 25.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3980 -0.8370 20.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6630 -0.0980 19.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5040 0.5990 19.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0710 0.6230 21.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9710 1.3400 21.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2460 2.0580 20.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6290 2.0810 19.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7680 1.3590 18.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2430 1.3800 17.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3210 0.7270 17.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0030 0.0130 18.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2342 -1.3906 23.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9289 -2.4727 21.7698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3199 -2.2845 21.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8664 0.2530 23.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9180 1.0353 24.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4820 1.3607 25.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1880 0.8998 26.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8113 2.1305 24.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0534 -1.7546 20.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6197 0.0657 22.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6628 1.3475 22.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3679 2.6054 21.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0582 2.6556 18.6976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6937 1.9644 16.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8815 -0.5159 17.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 24 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 23 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 33 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 35 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 37 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 38 1 0 0 0 0 +M END +> +COC=1C=CC(Cl)=CC1CC(=O)NC=2C=NC=C3C=CC=CC23 + +> +Mpro-x11609_0A + +> +MAT-POS-3b92565d-1 + +$$$$ +MIC-UNK-91acba05-6 + -OEChem-03302316413D + + 43 46 0 1 0 0 0 0 0999 V2000 + 13.9600 -1.6320 21.2970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6380 -1.0270 22.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3700 -1.4970 22.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8850 -0.1020 23.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8350 0.3500 24.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5390 -0.1040 23.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4580 0.3280 24.5550 N 0 0 3 0 0 0 0 0 0 0 0 0 + 9.6710 1.2590 25.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3000 -1.0300 22.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9020 -1.5060 22.4290 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.9830 -1.4390 23.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0690 -0.0710 24.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4650 -0.5680 21.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0620 0.4790 21.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3750 -0.9800 20.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6560 -0.2600 19.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5450 0.5240 20.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0680 0.5430 21.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9840 1.2970 21.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3280 2.0690 20.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7580 2.0980 19.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8740 1.3240 19.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3570 1.2930 17.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3880 0.5570 17.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0090 -0.1950 18.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2060 -2.2260 21.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8863 0.2684 23.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0212 1.0555 24.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7084 1.4803 26.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3548 0.8067 26.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1105 2.1910 25.2761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9374 -2.5400 22.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9440 -1.6216 23.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2917 -2.2130 24.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5752 0.6751 23.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5566 -0.1168 25.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0427 -1.9000 20.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5695 -0.0470 22.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6342 1.2919 22.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4676 2.6535 21.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2439 2.7158 18.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8557 1.9069 17.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8442 -0.7955 17.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 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0 0 0 0 0 0 0 0 0 0 + 12.8350 -0.7950 22.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4990 -1.1350 22.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2640 0.1510 23.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3360 0.7640 24.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9790 0.4690 24.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0190 1.2170 24.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6340 1.0080 24.4850 N 0 0 2 0 0 0 0 0 0 0 0 0 + 7.5480 1.9140 25.2320 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9250 1.9680 26.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2550 1.4570 24.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7990 3.3550 24.5780 N 0 0 3 0 0 0 0 0 0 0 0 0 + 7.7390 3.7010 23.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3720 4.2240 22.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4100 5.6520 22.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4090 6.7660 22.1330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2580 4.4520 25.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5510 -0.4900 23.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0700 -0.8060 22.9460 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.3060 -0.4030 24.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5050 -0.0460 21.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0390 0.9740 21.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3700 -0.5770 21.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6280 -0.1130 20.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4620 0.6850 20.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8930 0.9050 21.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7990 1.7070 21.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2230 2.3390 20.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7190 2.1450 19.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8390 1.3010 19.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3810 1.0370 17.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4370 0.2670 17.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0310 -0.2810 18.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1900 -1.8944 21.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3102 0.4106 23.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6693 1.4858 24.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1311 0.8559 25.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2515 2.2914 24.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4917 4.4761 22.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9691 2.8003 22.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0341 3.6593 21.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6616 4.0735 23.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3794 5.3638 24.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5165 4.6326 26.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2225 4.1825 25.8911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9454 -1.8862 22.7796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6160 -1.0344 25.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2237 -0.5135 24.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0143 -1.3935 21.6688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3313 0.4314 22.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3765 1.8519 22.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3740 2.9906 20.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2551 2.6378 18.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9035 1.4921 17.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8940 -0.9051 18.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 35 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 36 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 18 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 37 1 0 0 0 0 + 7 38 1 0 0 0 0 + 8 9 1 0 0 0 0 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21.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2090 0.2070 21.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9540 -0.4520 22.9320 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.4550 -0.1390 22.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2700 -0.8510 22.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5900 -0.4790 21.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5460 -1.2990 20.6760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1550 0.5590 22.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3770 1.2520 23.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0420 0.9050 23.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1020 1.8000 24.8570 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3850 3.1970 24.7320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2440 1.1760 26.1400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5760 1.5470 24.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2470 0.1240 24.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7690 -1.9840 22.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9930 -0.2980 21.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1710 0.1270 20.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9900 0.8740 20.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5780 1.3590 21.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1820 1.9680 21.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8810 2.8270 20.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9760 2.0080 19.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2570 1.2170 19.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7530 0.8180 18.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8860 0.1330 17.9620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5740 -0.2110 19.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8699 -1.6912 21.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1907 0.8263 22.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8049 2.0548 24.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1703 2.2054 23.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5790 -0.4294 25.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1586 0.0142 24.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3059 -2.4232 23.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6984 -2.2243 23.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1706 -2.3968 21.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6427 -1.0351 22.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6085 0.5039 22.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3000 2.1214 22.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4430 1.1547 21.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1027 2.5910 22.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8643 3.2370 20.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6063 3.6526 20.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1283 1.3076 19.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9194 2.6887 18.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1845 1.0786 17.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4852 -0.7777 18.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 2 0 0 0 0 + 11 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 27 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 22 1 0 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0 0 0 + 6.5490 -0.1430 19.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4330 0.6750 20.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9500 0.8250 21.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8480 1.5940 21.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1900 2.2660 20.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6360 2.1770 19.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7660 1.3780 19.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2760 1.2450 17.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3230 0.4910 17.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9280 -0.1850 18.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2585 -0.9987 23.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7924 -2.2477 22.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8798 0.5249 24.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2237 1.2137 24.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0125 0.1874 23.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1023 -2.2949 21.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9455 -1.6791 20.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4590 0.3256 22.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4873 1.6786 22.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3192 2.8636 20.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1248 2.7186 18.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7834 1.7909 16.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7704 -0.8073 18.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 31 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 32 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 33 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 34 1 0 0 0 0 +M END +> +ClC=1C=CC=C(CC(=O)NC=2C=NC=C3C=CC=CC23)C1 + +> +Mpro-x10959_0A + +> +ADA-UCB-6c2cb422-1 + +$$$$ +ALP-POS-a577c8a2-1 + -OEChem-03302316413D + + 40 43 0 1 0 0 0 0 0999 V2000 + 9.3690 1.1220 21.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8730 0.1040 21.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7590 -0.4880 21.2770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9800 -0.0650 20.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7890 0.6860 20.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2880 0.9530 21.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1700 1.7170 21.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4940 2.2520 20.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9350 2.0240 19.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0890 1.2340 19.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6100 0.9850 18.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7070 0.2780 17.7810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3590 -0.2300 18.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4880 -0.6070 22.9830 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.9880 -0.3670 23.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8320 -1.1090 22.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1640 -0.7640 22.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1750 -1.6540 20.9870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8230 -0.1880 24.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0940 1.2470 24.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6230 1.5360 24.9750 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8040 0.9220 26.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8790 2.9380 24.8390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5630 0.6620 23.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9040 0.9960 23.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7050 0.2880 22.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4528 -1.3182 21.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7985 0.5460 22.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8076 1.9073 22.9094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6116 2.8537 20.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4000 2.4491 18.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0803 1.3968 17.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2472 -0.8125 18.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3231 -1.6870 22.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4436 -1.9536 21.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7383 -0.3633 24.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2483 -0.7640 25.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6500 1.9037 23.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3185 1.8051 24.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7427 0.5569 22.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 19 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 26 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 23 2 0 0 0 0 + 21 24 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 25 39 1 0 0 0 0 + 26 40 1 0 0 0 0 +M END +> +ClC=1C=CC2=C(C1)C(CNS2(=O)=O)C(=O)NC=3C=NC=C4C=CC=CC34 + +> +Mpro-P2099_0A + +> +ALP-POS-a577c8a2-1 + +$$$$ +TRY-UNI-714a760b-12 + -OEChem-03302316413D + + 30 31 0 0 0 0 0 0 0999 V2000 + 14.0330 -1.6570 21.4790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7480 -0.8870 22.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0570 0.0960 23.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0240 0.7090 23.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7060 0.3570 23.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4470 -1.2670 22.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4170 -0.6190 22.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1100 -0.8310 22.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5740 -0.1020 21.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1180 0.8940 20.8200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3850 -0.5870 20.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6890 0.0420 19.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5170 0.7730 20.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0210 0.9980 21.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1570 -0.0200 18.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5400 0.5750 17.4190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4130 1.2500 17.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8740 1.3680 18.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0836 0.3819 23.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2485 1.4654 24.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9061 0.8381 24.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2318 -2.0536 21.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5519 -1.5448 22.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9973 -1.4083 21.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7854 1.5392 22.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0951 1.5912 21.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8202 0.0276 21.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0619 -0.5757 18.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8985 1.7275 16.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9578 1.9196 19.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 20 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 28 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 29 1 0 0 0 0 + 18 30 1 0 0 0 0 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5.3450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 25.4547 6.4158 11.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.8016 5.7720 9.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.8646 2.4274 6.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.0678 0.7747 6.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4905 0.3963 6.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.7225 0.3376 4.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.2523 1.1200 3.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.5696 2.4592 5.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.9555 2.8769 3.8227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.0467 1.6589 10.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.7008 2.2954 12.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.3669 6.3441 14.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.7931 6.8822 13.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.1115 3.5385 7.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 13 1 0 0 0 0 + 1 15 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 19 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 16 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 31 1 0 0 0 0 +M END +> +NC(=O)C=1C=CC(NC(=O)[C@@H]2CCCO2)=CC1 + +> +Mpro-x0499_0A + +> +AAR-POS-0daf6b7e-41 + +$$$$ +MAT-POS-590ac91e-27 + -OEChem-03302316413D + + 30 31 0 1 0 0 0 0 0999 V2000 + 11.8050 0.8720 23.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9910 0.1760 23.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9160 -0.6580 22.8100 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.5360 -1.9790 22.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5050 -2.8150 23.4920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2440 -2.5680 24.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9600 -1.0850 23.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3050 0.1650 21.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0260 0.9050 21.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9720 0.1800 21.5480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1830 0.3410 20.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8270 0.6570 20.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2140 0.8940 21.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6800 0.1550 19.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9530 0.3300 17.9820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6780 0.6970 18.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0810 0.8560 19.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9433 -2.4185 21.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5704 -1.8240 21.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4568 -3.1592 23.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2902 -2.8326 25.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9098 -0.9127 23.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1879 -0.5387 24.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4652 0.0615 22.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7209 1.7386 22.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1450 1.1258 21.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3282 -0.0096 22.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7109 -0.1475 18.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0831 0.8788 17.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0394 1.1336 19.4450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 14 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 29 1 0 0 0 0 + 17 30 1 0 0 0 0 +M END +> +CC=1C=CN=CC1NC(=O)C2(CCOC2)C#N + +> +Mpro-x10610_0A + +> +MAT-POS-590ac91e-27 + +$$$$ +LON-WEI-8f408cad-3 + -OEChem-03302316413D + + 31 32 0 0 0 0 0 0 0999 V2000 + 6.4580 -5.0740 21.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7170 -3.4870 20.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7790 -4.7100 19.5560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5830 -4.4800 20.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3020 -4.8180 22.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4570 -4.3000 23.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5580 -5.5840 23.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4240 -6.0620 21.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5060 -3.8270 25.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1960 -3.9360 25.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5490 -2.6750 25.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3390 -1.6930 25.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4040 -5.2810 24.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9120 -6.3280 25.9370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6580 -4.7400 26.6680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6610 -5.1310 25.7200 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9440 -2.2160 25.9850 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6536 -3.0780 19.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6342 -2.6678 20.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6823 -3.9980 20.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7933 -5.7527 23.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0661 -4.0699 22.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0880 -4.1447 24.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9950 -3.3457 23.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0179 -4.6761 22.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8345 -6.3691 23.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7979 -6.2179 21.0741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9023 -7.0114 22.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7233 -4.8560 24.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5308 -2.5143 24.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9920 -0.6949 25.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 16 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 30 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 16 1 0 0 0 0 + 14 16 2 0 0 0 0 + 15 16 2 0 0 0 0 +M END +> +CC(=O)N1CCN(CC1)S(=O)(=O)c2cccs2 + +> +Mpro-x0689_0A + +> +LON-WEI-8f408cad-3 + +$$$$ +MAT-POS-fce787c2-4 + -OEChem-03302316413D + + 35 37 0 1 0 0 0 0 0999 V2000 + 13.8310 -1.7960 21.8070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4970 -0.9870 22.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7150 0.0320 23.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3040 0.6540 23.7410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6450 0.6580 24.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3590 0.2960 23.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2040 -1.3470 22.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1220 -0.6880 22.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7180 -0.9420 22.3070 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.2510 -2.2840 22.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0630 -0.0830 21.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4820 1.0560 21.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0560 -0.6400 20.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3120 -0.0400 19.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2590 0.8590 19.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8370 1.1010 21.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8550 2.0130 21.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2390 2.7160 20.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6050 2.5120 19.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6260 1.5840 18.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0780 1.3570 17.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0450 0.5130 17.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6380 -0.1610 18.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8150 1.4280 24.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5242 0.7864 24.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0348 -2.1410 21.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1761 -0.5396 23.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7925 -2.8333 21.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8130 -1.5805 20.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2982 0.5572 22.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5559 2.1879 22.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4632 3.4308 20.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1122 3.0625 18.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6021 1.9095 16.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4271 -0.8493 17.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 24 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 23 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 30 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 32 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 33 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 34 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 35 1 0 0 0 0 +M END +> +OC(C(=O)NC=1C=NC=C2C=CC=CC12)C=3C=CC(Cl)=C(Cl)C3 + +> +Mpro-P0178_0A + +> +MAT-POS-fce787c2-4 + +$$$$ +ALP-POS-87c86d55-1 + -OEChem-03302316413D + + 48 51 0 0 0 0 0 0 0999 V2000 + 9.2450 1.3150 21.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9680 0.2940 21.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2160 -0.8510 21.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3280 -0.3720 19.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2050 0.3920 20.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3980 0.7850 21.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3080 1.5980 20.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0360 1.9970 19.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8510 1.6000 18.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9470 0.7880 18.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9230 0.2640 17.9400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7460 -0.4270 18.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2990 0.1150 22.9980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7070 1.2780 23.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0200 1.8430 23.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0390 3.1420 22.8480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2520 3.4620 22.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4320 2.2530 22.7810 S 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2160 1.2230 23.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1590 -1.1240 23.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9620 -2.2090 23.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8600 -3.3880 24.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2420 -1.2400 24.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1530 -2.4100 25.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9630 -3.5070 25.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8910 -4.6660 25.8770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6900 -5.0020 26.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7320 -5.8030 25.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9470 -1.5404 20.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6230 -1.3859 21.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6098 0.4703 22.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6622 1.9254 21.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1791 2.6239 19.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6392 1.9145 17.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9369 2.0570 23.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7913 0.9805 24.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5010 4.4301 22.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3779 0.2127 23.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6679 -2.1309 22.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4799 -4.2297 23.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5919 -0.4103 24.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4496 -2.4770 26.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8361 -5.9623 27.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4883 -4.2145 27.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8374 -5.0830 25.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5293 -6.6276 26.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5138 -6.1312 24.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7899 -5.5109 25.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 29 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 32 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 34 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 19 2 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 23 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 40 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 41 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 42 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 28 1 0 0 0 0 + 27 43 1 0 0 0 0 + 27 44 1 0 0 0 0 + 27 45 1 0 0 0 0 + 28 46 1 0 0 0 0 + 28 47 1 0 0 0 0 + 28 48 1 0 0 0 0 +M END +> +CN(C)C=1C=CC(=CC1)N(CC2=CSC=N2)C(=O)CN3N=NC=4C=CC=CC34 + +> +Mpro-x12143_0A + +> +ALP-POS-87c86d55-1 + +$$$$ +MAT-POS-1f3f1a6f-1 + -OEChem-03302316413D + + 37 39 0 1 0 0 0 0 0999 V2000 + 13.8470 -1.7930 21.6800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5010 -0.9910 22.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6970 0.0320 23.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2830 0.6520 23.6510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6070 0.6440 23.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3310 0.2520 23.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2190 -1.3760 22.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1170 -0.7400 22.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7060 -1.1200 22.2180 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.8490 -1.4520 23.3600 N 0 3 0 0 0 0 0 0 0 0 0 0 + 8.0530 -0.0860 21.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4330 1.0930 21.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1700 -0.6300 20.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1670 -0.0770 19.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2250 0.9070 20.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7900 1.0320 21.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7530 1.8600 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0900 2.5940 20.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4780 2.5230 19.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5550 1.6870 19.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9200 1.4880 17.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7880 0.5810 17.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3470 -0.1950 18.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7545 1.4212 24.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4828 0.7294 24.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0714 -2.1704 21.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8072 -2.0416 21.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1632 -2.1232 23.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4077 -1.8348 24.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3915 -0.6243 23.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2458 -1.6241 20.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2858 0.4645 22.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4459 1.9447 22.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2596 3.2264 21.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9599 3.1094 18.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4592 2.1188 16.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9975 -0.9854 17.8816 H 0 0 0 0 0 0 0 0 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4.0000 25.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0350 2.8120 25.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0460 2.1020 24.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2690 2.5630 24.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3240 1.7490 23.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4690 1.6460 22.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9730 1.5800 21.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9720 1.1050 19.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9820 0.1790 20.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8260 -0.1870 19.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7380 1.1880 17.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8590 1.6100 18.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8740 4.2400 25.2290 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4630 2.4020 23.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6890 0.3190 17.9560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1910 0.5700 23.7860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8410 5.3914 26.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.4767 4.5615 26.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.0487 2.4401 25.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.2992 1.1814 24.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5683 0.6322 22.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4415 2.1580 22.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1131 0.8944 20.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6444 2.5906 20.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1068 -0.2421 21.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6132 -0.9028 19.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6385 1.5844 16.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0896 2.3315 18.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5585 3.3946 23.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 20 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 18 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 17 2 0 0 0 0 + 12 28 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 17 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 16 31 1 0 0 0 0 +M 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21.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2170 1.2470 21.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5550 -0.2980 21.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7310 0.1130 20.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5230 0.8660 20.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9070 1.1370 21.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3760 0.5740 23.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7750 1.9250 21.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1970 2.4540 20.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7310 2.1970 19.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8910 1.3950 19.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4680 1.0940 18.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5630 0.3730 17.9700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1690 -0.0960 19.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5540 2.8629 23.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0888 2.1106 25.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9429 1.8305 23.5864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6787 1.6773 25.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0678 2.7466 26.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6233 3.1106 22.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3444 4.4240 21.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9937 4.1438 22.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1224 5.5173 22.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1959 2.2322 23.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6672 0.6791 22.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 -1.9876 21.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2390 -1.5444 22.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7828 0.0889 24.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2512 -0.4697 25.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2288 -1.0754 21.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4120 0.8926 23.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7272 0.9427 23.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3309 -0.5245 23.1329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3224 2.1371 22.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3168 3.0744 20.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2672 2.6074 18.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9783 1.4811 17.2607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0661 -0.6813 18.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 8 1 0 0 0 0 + 1 31 1 0 0 0 0 + 1 32 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 33 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 34 1 0 0 0 0 + 3 35 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 6 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 36 1 0 0 0 0 + 7 37 1 0 0 0 0 + 7 38 1 0 0 0 0 + 7 39 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 14 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 40 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 41 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 42 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 16 45 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 30 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 27 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 24 2 0 0 0 0 + 23 47 1 0 0 0 0 + 23 48 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 50 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 51 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 52 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 53 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 54 1 0 0 0 0 +M CHG 1 2 1 +M END +> +CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC=C(C)C23)C=4C=C(Cl)C=CC4C1=O + +> 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5.8613 6.1396 23.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7848 4.2307 21.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9656 6.0162 21.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6650 2.9651 22.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2081 3.8743 22.3964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3770 -0.2239 24.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9815 0.3189 23.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2897 2.8853 24.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1400 1.5185 25.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6230 -1.7014 21.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0320 0.6121 22.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6215 1.9863 24.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8942 -2.1540 21.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8893 -3.6838 23.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2677 -2.7882 24.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5810 -2.3080 24.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0982 -1.4143 22.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5762 -2.3347 21.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0927 1.0032 22.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0870 2.3475 22.8652 H 0 0 0 0 0 0 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8.1240 0.4280 24.5030 N 0 0 1 0 0 0 0 0 0 0 0 0 + 9.4850 0.7480 24.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9450 -0.9410 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7750 -1.0690 22.7060 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.2200 -0.6920 22.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5330 0.2140 24.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8660 0.5750 24.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8780 0.0310 23.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2460 -1.2400 22.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5550 -0.8760 22.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8250 -1.5910 21.5010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2360 -0.1390 21.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4450 1.0720 21.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5080 -0.7550 20.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5900 -0.2550 19.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6080 0.7320 20.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1250 0.9310 21.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0730 1.7680 21.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4600 2.4620 20.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8920 2.3160 19.3120 C 0 0 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8960 1.7091 16.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5263 -1.2252 18.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 9 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 8 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 34 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 35 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 36 1 0 0 0 0 + 10 37 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 38 1 0 0 0 0 + 11 39 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 40 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 41 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 43 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 32 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 45 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 46 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 47 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 48 1 0 0 0 0 + 29 30 2 0 0 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6.2990 -0.1420 18.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4970 2.6280 23.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0000 1.7970 18.4100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1690 1.2540 23.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2830 -2.4980 20.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9230 -2.4730 22.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4780 -0.2470 22.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7676 -0.6742 21.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1522 0.4767 21.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9378 -2.1024 23.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0903 -3.3879 22.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8513 1.7344 23.2894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4505 -2.9240 22.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8337 -2.2948 22.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5952 2.3340 19.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0522 -0.8490 18.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5786 3.1975 23.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1814 2.7146 24.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9841 3.0303 22.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7415 2.5781 17.8415 H 0 0 0 0 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V2000 + 13.9940 -1.4630 21.3920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6720 -0.8600 22.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9290 0.0510 23.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8660 0.5310 24.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5710 0.1140 23.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3900 -1.2910 22.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3180 -0.7800 22.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9000 -1.1370 22.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3370 -0.2110 21.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9750 0.7500 20.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0970 -0.5320 20.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4840 0.0290 19.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9440 -0.1180 18.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3760 0.4670 17.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2970 1.2260 17.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7440 1.4530 18.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3510 0.8490 19.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8080 0.8500 21.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8130 2.0730 22.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1340 2.8030 21.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6120 1.5530 23.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6580 2.9590 21.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9373 0.3841 23.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0457 1.2318 24.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7509 0.4906 24.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2206 -2.0183 21.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8900 -2.1656 22.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2629 -1.0778 23.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5800 -1.2085 21.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8102 -0.7410 18.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8276 1.6914 16.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8714 2.0779 18.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1155 3.7036 22.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9497 2.1420 22.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2968 3.0935 20.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6014 2.3965 24.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6546 1.0145 23.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4336 0.8689 23.7626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6519 3.8687 22.3023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7713 3.2360 20.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7114 2.4159 21.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 24 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 32 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 22 1 0 0 0 0 + 20 33 1 0 0 0 0 + 20 34 1 0 0 0 0 + 20 35 1 0 0 0 0 + 21 36 1 0 0 0 0 + 21 37 1 0 0 0 0 + 21 38 1 0 0 0 0 + 22 39 1 0 0 0 0 + 22 40 1 0 0 0 0 + 22 41 1 0 0 0 0 +M END +> +CC(C)(C)OC=1C=CN=CC1NC(=O)CC=2C=CC=C(Cl)C2 + +> +Mpro-P0906_0A + +> +JIN-POS-6dc588a4-6 + +$$$$ +ALP-POS-e0fe77e5-13 + -OEChem-03302316413D + + 47 51 0 1 0 0 0 0 0999 V2000 + 9.3570 1.2710 21.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9080 0.3120 21.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6110 -0.2130 22.9660 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.9800 0.5000 24.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5210 1.8980 24.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9670 1.8700 24.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1260 0.0410 22.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7090 1.1110 23.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0590 1.4070 23.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8310 0.6480 22.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9220 -0.7480 22.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2560 -0.4210 21.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2190 -1.3450 20.7660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7370 -0.2920 21.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3950 -1.6900 21.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9100 -2.1060 22.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3790 -1.7310 23.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0030 0.1810 20.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8270 0.9790 20.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2890 1.3900 21.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1690 2.1710 21.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5290 2.5800 20.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0060 2.2100 19.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1650 1.4040 19.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7190 1.0120 17.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8110 0.2700 17.7730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4180 -0.1310 18.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8921 0.5610 24.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1923 -0.0915 25.0888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2049 2.5325 23.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1255 2.3110 25.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3942 2.7298 24.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5040 2.2324 23.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8722 0.8889 22.3861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5016 -1.6034 21.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3008 -1.8012 21.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8414 -2.3425 20.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3270 -1.5957 23.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8001 -3.1947 23.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7255 -2.0292 24.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9586 -2.2694 22.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7719 1.0810 22.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7785 2.4726 22.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6450 3.1969 20.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4938 2.5356 18.3577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2218 1.3372 16.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3000 -0.7456 18.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 28 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 30 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 2 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 34 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 27 1 0 0 0 0 + 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6.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4780 -9.7180 5.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 27.3450 -11.1340 5.9810 N 0 3 0 0 0 0 0 0 0 0 0 0 + 27.9240 -13.0960 7.8970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 24.3240 -10.8400 3.9410 S 0 0 0 0 0 0 0 0 0 0 0 0 + 26.2522 -9.4084 3.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7027 -11.1472 3.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7758 -9.2945 5.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.5208 -10.5289 6.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.5413 -9.8500 7.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 29.0258 -10.7294 7.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.4575 -11.5976 9.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7132 -11.7091 8.7278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.0212 -13.3777 7.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2695 -14.4431 6.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9904 -12.8164 5.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.2123 -12.5665 5.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.4375 -7.9970 3.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.2431 -6.1214 4.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5521 -6.5259 6.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.0616 -8.8351 7.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.2692 -10.7295 6.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 28.0885 -10.9099 5.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 15 1 0 0 0 0 + 1 16 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 33 1 0 0 0 0 +M CHG 1 13 1 +M END +> +C(CN1CCOCC1)SC=2C=CC=CC2 + +> +Mpro-x0398_0A + +> +AAR-POS-0daf6b7e-28 + +$$$$ +JAN-GHE-83b26c96-2 + -OEChem-03302316413D + + 38 39 0 1 0 0 0 0 0999 V2000 + 13.9810 -1.6260 21.0670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9250 -0.6790 22.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4720 0.2480 22.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6280 0.9420 23.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2610 0.7140 23.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5630 -0.9060 22.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7140 -0.1970 22.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2070 -0.4150 22.7980 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.8350 -1.8050 23.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6770 0.1370 21.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1310 1.1650 20.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6230 -0.5290 20.9150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8590 -0.0600 19.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6520 0.6140 20.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1840 0.7270 21.3910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9860 1.1710 21.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8280 1.1370 23.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0840 1.5600 21.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9700 1.1760 18.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5260 1.0430 17.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6760 0.4030 17.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3180 -0.1440 18.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5366 0.4294 22.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0368 1.6635 24.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6141 1.2509 24.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1604 -1.6288 21.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8045 0.2820 23.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7454 -1.9443 23.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3364 -2.5835 22.7602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1582 -1.8787 24.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3728 -1.4119 21.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8298 0.4377 22.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8258 1.5002 23.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9533 0.1046 23.6964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5894 1.7812 23.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0361 1.6991 19.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0005 1.4829 16.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2379 -0.6773 18.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 24 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 25 1 0 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0 0 0 0 0 0 0 0 0 0 0 + 4.4280 1.1060 22.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6340 1.6940 21.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9940 1.6450 19.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1910 1.0040 19.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6420 0.9640 18.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7830 0.4140 17.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5420 -0.1570 18.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1260 -1.0540 22.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3650 -1.8990 23.1320 N 0 3 0 0 0 0 0 0 0 0 0 0 + 8.7200 -1.1020 24.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8070 -1.9830 25.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2200 -2.9030 23.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3700 -3.8590 24.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5600 -3.1140 25.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4100 -3.4560 26.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6880 -2.8010 27.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1240 -4.6750 27.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8708 -1.6118 21.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1864 0.0122 22.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1271 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0 0 0 0 0 0 + 7.4230 -1.7030 18.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5860 -0.4090 18.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6120 -0.0080 19.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1130 1.1880 18.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0180 2.0090 19.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6110 -3.1300 20.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8040 -4.5360 22.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4920 -5.5500 23.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0680 -5.9600 21.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4990 -2.0970 19.9360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6690 0.5400 17.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6850 -3.4990 21.8960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7530 1.4990 17.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8350 -3.6660 19.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0364 -0.6871 20.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9223 -0.9169 21.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1489 -2.1714 21.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9415 -2.5015 17.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4348 -1.5218 18.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3074 -0.5430 20.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3429 2.2822 20.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8277 2.9226 19.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0955 1.4127 19.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7628 -4.2698 22.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5586 -5.4363 23.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9574 -5.9534 24.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8305 -6.1400 21.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2293 -6.6572 21.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3422 -3.0387 22.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 16 1 0 0 0 0 + 1 17 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 12 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 14 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 15 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 13 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 30 1 0 0 0 0 +M END +> +CN(CC=1C=C(C)ON1)C(=O)NC2CC2 + +> +Mpro-x0397_0A + +> +AAR-POS-d2a4d1df-9 + +$$$$ +EDJ-MED-c3ea9889-6 + -OEChem-03302316413D + + 40 44 0 0 0 0 0 0 0999 V2000 + 14.0530 -1.4770 20.9620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9400 -1.4340 22.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6670 -0.9460 22.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3600 -1.8670 23.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4850 -1.8000 24.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2100 -1.2890 24.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3690 -1.2270 25.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0740 -0.6790 25.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2790 0.6040 24.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5810 -1.3870 23.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7890 -0.8600 23.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3630 -0.3090 23.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9310 0.1910 21.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4480 1.1790 21.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8070 -0.3610 21.1700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0600 0.1030 20.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3990 -0.1330 18.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7140 0.3160 17.6720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6230 1.0290 17.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1480 1.3630 19.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9960 2.1570 19.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6320 2.4390 20.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5190 3.1970 20.8810 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8900 0.8870 20.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4340 1.2290 21.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3200 1.9960 21.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3565 -0.6347 21.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3595 -2.2531 23.6841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7894 -2.1399 25.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3305 -0.6007 25.9499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4254 1.2977 24.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2023 1.1556 24.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9504 -2.4154 23.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4905 -1.3689 23.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4673 -1.1814 21.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2826 -0.7238 18.5429 H 0 0 0 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+FC=1C=CC=2C(NC(=O)C3(CC4C3)C=5C=C(Cl)C=CC5O4)=CN=CC2C1 + +> +Mpro-P2243_0B + +> +EDJ-MED-c3ea9889-6 + +$$$$ +MAT-POS-5cd9ea36-22 + -OEChem-03302316413D + + 58 61 0 1 0 0 0 0 0999 V2000 + 13.9860 -1.8350 21.4480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8420 -0.8790 22.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4990 -1.1850 22.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3030 0.1220 23.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4020 0.8010 23.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0410 0.5040 23.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1440 1.2130 24.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7120 0.9870 24.6970 N 0 0 3 0 0 0 0 0 0 0 0 0 + 7.5320 1.9710 25.1470 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6890 2.1860 26.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3120 1.4640 24.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8810 3.3330 24.3950 N 0 0 3 0 0 0 0 0 0 0 0 0 + 7.4620 3.4840 22.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5110 4.5330 24.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5500 5.6830 25.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7530 5.4340 26.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1060 6.2670 27.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5810 -0.4830 23.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0950 -0.7430 22.9020 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.3440 -0.3390 24.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5740 -0.0040 21.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1450 0.9820 21.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4400 -0.5190 21.1400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7150 -0.0510 20.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5640 0.7650 20.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0760 1.0980 21.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9820 1.9010 21.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3180 2.4110 20.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7470 2.1190 19.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8780 1.2910 19.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3800 0.9650 17.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4440 0.2020 17.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0820 -0.2840 18.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1597 -1.9632 21.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3528 0.3749 23.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7600 1.5758 24.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3905 0.8536 25.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3409 2.2934 24.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7748 4.4706 22.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9291 2.6968 22.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3674 3.3977 22.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9261 4.2573 25.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3241 4.8656 24.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1158 6.6151 25.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9074 5.7787 24.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4604 6.0391 28.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1567 6.0886 27.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9755 7.3208 27.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9468 -1.8214 22.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5513 -1.0892 24.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2674 -0.3328 23.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0715 -1.3294 21.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5775 0.7104 22.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6298 2.1417 22.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4543 3.0444 20.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2192 2.5231 18.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8631 1.3634 16.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9483 -0.9048 18.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 35 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 36 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 18 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 37 1 0 0 0 0 + 7 38 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 2 0 0 0 0 + 9 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 13 41 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 42 1 0 0 0 0 + 14 43 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 44 1 0 0 0 0 + 15 45 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 46 1 0 0 0 0 + 17 47 1 0 0 0 0 + 17 48 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 49 1 0 0 0 0 + 20 50 1 0 0 0 0 + 20 51 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 52 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 33 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 30 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 53 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 54 1 0 0 0 0 + 28 29 2 0 0 0 0 + 28 55 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 56 1 0 0 0 0 + 30 31 2 0 0 0 0 + 31 32 1 0 0 0 0 + 31 57 1 0 0 0 0 + 32 33 2 0 0 0 0 + 33 58 1 0 0 0 0 +M END +> +COCCN(C)S(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1 + +> +Mpro-P1978_0A + +> +MAT-POS-5cd9ea36-22 + +$$$$ +MAT-POS-e6dd326d-6 + -OEChem-03302316413D + + 50 53 0 1 0 0 0 0 0999 V2000 + 9.2890 1.1700 21.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8010 0.1750 21.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4600 -0.4650 22.8950 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.9610 -0.1780 22.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8270 -0.9130 22.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1770 -0.6130 22.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2220 -1.4380 20.9860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7050 0.3740 22.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8660 1.0890 23.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5080 0.8190 23.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7490 1.6450 24.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3080 1.5610 24.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8060 0.1600 24.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2210 -1.9850 23.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9180 -2.5660 24.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6370 -3.7800 24.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7910 -4.5250 24.2080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4280 -4.0650 25.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3540 -5.4230 26.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6540 -0.3850 21.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9060 0.0890 20.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7690 0.9220 20.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2750 1.2240 21.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1790 2.0210 21.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5220 2.5630 20.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9620 2.3090 19.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0920 1.4820 19.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5860 1.1730 17.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6420 0.4040 17.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2710 -0.1200 18.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4462 -1.7107 21.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7636 0.5870 22.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2667 1.8509 24.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8508 1.9272 25.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9980 2.2027 23.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0383 -0.4683 25.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7165 0.1946 24.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1421 -2.1626 23.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5733 -2.4772 22.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6435 -2.0329 24.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0391 -5.5398 27.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3253 -5.6392 26.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6411 -6.1220 25.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3110 -1.1935 21.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7741 0.8169 22.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8190 2.2324 22.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6559 3.1905 20.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4438 2.7425 18.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0702 1.5900 17.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1259 -0.7524 18.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 33 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 40 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 44 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 30 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 45 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 46 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 47 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 48 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 49 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 50 1 0 0 0 0 +M END +> +COC(=O)NCC1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34 + +> +Mpro-P1200_0A + +> +MAT-POS-e6dd326d-6 + +$$$$ +MAT-POS-dc2604c4-1 + -OEChem-03302316413D + + 54 58 0 1 0 0 0 0 0999 V2000 + 8.6220 6.8220 22.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9510 5.9030 22.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0460 4.7470 22.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6900 4.9220 23.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7930 4.9240 21.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7330 3.3860 22.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9580 2.6490 24.4250 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7250 2.0550 24.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5750 3.6230 25.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0270 1.4390 24.2240 N 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4290 1.6880 24.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6530 0.0130 24.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3650 -0.5840 22.9630 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8580 -0.2780 23.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3290 0.8510 23.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6750 1.1990 23.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5590 0.4420 22.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7630 -1.0600 22.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0950 -0.6830 22.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2020 -1.6290 21.2610 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7540 0.0640 21.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2720 1.0320 21.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5820 -0.4810 21.2960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7850 -0.0540 20.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6140 0.7320 20.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0910 0.9780 21.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9610 1.7290 21.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2940 2.2700 20.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7590 2.0660 19.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9260 1.2920 19.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4360 1.0250 18.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5060 0.2820 17.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1500 -0.2360 18.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2150 4.0740 23.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4539 5.8542 23.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3945 4.0774 21.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6334 5.8576 21.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1295 2.6935 22.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7264 3.5025 22.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6604 2.7530 24.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5937 1.4214 25.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9806 -0.4946 25.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5633 -0.0912 24.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2060 -1.6721 22.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0338 2.0765 24.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5973 0.7290 22.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4261 -1.9534 21.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2456 -1.2687 21.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5932 0.5659 22.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5831 1.9034 22.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4006 2.8567 20.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2332 2.4979 18.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9196 1.4544 17.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0211 -0.8429 18.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 34 1 0 0 0 0 + 4 35 1 0 0 0 0 + 5 36 1 0 0 0 0 + 5 37 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 38 1 0 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-OEChem-03302316413D + + 55 59 0 1 0 0 0 0 0999 V2000 + 9.3220 1.5030 21.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9610 0.4060 21.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9400 -0.3340 21.3040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0970 0.0550 20.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9110 0.8250 20.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4200 1.2050 21.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3110 1.9900 21.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6340 2.4430 20.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0530 2.0920 19.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1950 1.2710 19.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6870 0.8890 17.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7730 0.1520 17.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4430 -0.2450 18.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7690 -1.6260 21.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0920 -1.8170 22.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5630 -0.3710 23.0100 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.0950 -0.2330 23.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9130 -1.0030 22.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2550 -0.6890 22.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2320 -1.5390 20.9920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8210 0.3270 22.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0270 1.0380 23.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6630 0.7740 23.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8380 1.5650 24.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9300 0.1970 24.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4070 1.5610 24.5310 N 0 3 1 0 0 0 0 0 0 0 0 0 + 8.6240 2.4410 25.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7120 3.3820 24.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6250 3.7140 25.0900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1330 3.7850 23.4300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2830 4.5250 22.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9323 0.8675 22.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9551 2.2625 22.7906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7685 3.0785 20.7977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5097 2.4429 18.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1435 1.2188 17.1110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3255 -0.8484 18.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9271 -1.5882 22.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6026 -2.4359 21.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9425 -2.3731 23.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8192 -2.3497 22.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5026 -1.8344 21.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8694 0.5636 22.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4698 1.8103 24.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9669 1.1255 25.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1966 2.6049 24.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8346 0.2044 24.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2156 -0.4352 25.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3635 1.9914 23.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0048 1.8188 26.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3175 3.0437 25.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0691 3.5703 23.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8418 4.7488 21.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3970 3.9215 22.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9657 5.4656 22.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 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+ +$$$$ +MAT-POS-bfd29aac-1 + -OEChem-03302316413D + + 54 58 0 1 0 0 0 0 0999 V2000 + 8.2900 6.7810 22.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7020 5.8080 22.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9980 4.5250 22.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7890 4.3580 21.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5910 4.5540 23.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9680 3.3780 22.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2510 2.8090 24.6290 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0180 2.3240 25.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9590 3.8320 25.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2520 1.5330 24.5000 N 0 0 3 0 0 0 0 0 0 0 0 0 + 8.8210 0.1300 24.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6780 1.7140 24.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5140 0.8910 23.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9890 -0.2020 23.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8440 -0.9810 22.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1800 -0.6360 22.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2290 -1.5950 21.2360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6950 0.4580 22.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8630 1.2100 23.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4920 -0.4670 23.1190 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.8670 0.1530 21.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3530 1.1410 21.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7310 -0.4550 21.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9900 -0.0690 20.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5130 -0.2930 19.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9490 0.1560 17.8770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8150 0.8580 17.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7830 0.6430 20.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9730 0.9990 21.4020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1150 0.7370 22.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1660 1.1410 19.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9980 1.7910 19.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8840 1.6990 20.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5136 5.1578 21.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5753 3.3798 21.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1690 5.4987 23.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2308 3.7207 23.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5999 2.5129 22.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9449 3.6909 22.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1177 -0.4404 25.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7278 0.0885 24.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9404 2.7765 24.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8796 1.3923 25.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4643 -1.8474 21.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7348 0.7260 22.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2653 2.0611 24.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3182 -1.5531 23.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3903 -1.2311 21.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4273 -0.8623 18.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3701 1.2316 17.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0526 1.1828 23.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2651 1.1793 23.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1343 -0.3491 23.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2885 2.2995 19.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 34 1 0 0 0 0 + 4 35 1 0 0 0 0 + 5 36 1 0 0 0 0 + 5 37 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 38 1 0 0 0 0 + 6 39 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 2 0 0 0 0 + 7 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 40 1 0 0 0 0 + 11 41 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 42 1 0 0 0 0 + 12 43 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 44 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 47 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 48 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 28 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 49 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 31 1 0 0 0 0 + 27 50 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 31 2 0 0 0 0 + 29 30 1 0 0 0 0 + 29 33 1 0 0 0 0 + 30 51 1 0 0 0 0 + 30 52 1 0 0 0 0 + 30 53 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 33 2 0 0 0 0 + 32 54 1 0 0 0 0 +M END +> +CN1N=CC=2C=NC=C(NC(=O)C3CN(CC=4C=CC(Cl)=CC34)S(=O)(=O)CC5(CC5)C#N)C12 + +> +Mpro-P2070_0A + +> +MAT-POS-bfd29aac-1 + +$$$$ +RAL-THA-2d450e86-30 + -OEChem-03302316413D + + 33 35 0 0 0 0 0 0 0999 V2000 + 9.0050 0.9940 20.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5010 -0.0860 21.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1130 -0.9870 22.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5480 -0.6320 22.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8640 0.4200 23.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1130 0.8400 23.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1200 0.1980 23.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6020 -1.2980 22.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8920 -0.8680 22.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2050 -1.6060 21.4060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3720 -0.5710 20.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5910 0.0010 19.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4660 0.8070 20.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0140 0.9810 21.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9340 1.7720 21.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2560 2.4310 20.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6560 2.2960 19.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7650 1.4770 19.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2160 1.2830 17.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2520 0.5230 17.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9120 -0.0930 18.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5220 -0.8985 23.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0772 -2.0258 21.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0516 0.9343 24.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1351 0.5159 23.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4140 -2.1405 21.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0491 -1.4457 21.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5307 0.4815 22.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6040 1.8868 22.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4063 3.0544 20.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1228 2.8178 18.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6824 1.7863 16.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7564 -0.7091 18.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 30 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 32 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 33 1 0 0 0 0 +M END +> +ClC=1C=NC=C(CC(=O)NC=2C=NC=C3C=CC=CC23)C1 + +> +Mpro-P0126_0A + +> +RAL-THA-2d450e86-30 + +$$$$ +AAR-POS-0daf6b7e-15 + -OEChem-03302316413D + + 31 32 0 0 0 0 0 0 0999 V2000 + 6.5690 -5.2270 21.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7760 -3.6340 20.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7550 -4.7490 19.6770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6280 -4.5950 20.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5140 -6.1730 22.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7440 -5.6510 23.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7540 -4.4680 24.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5000 -5.0070 22.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1490 -3.8910 25.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6520 -2.6390 26.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6810 -1.6360 26.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4240 -2.1940 25.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6830 -5.4180 24.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1570 -6.4430 25.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1940 -5.2450 26.7490 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0740 -5.3530 25.8680 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4530 -3.9090 25.7550 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9410 -1.3570 25.6200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6609 -3.1628 19.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7724 -2.8577 21.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7279 -4.1842 20.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8329 -6.2984 21.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9636 -7.1437 22.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2481 -4.7069 22.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9871 -6.3891 23.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4423 -4.3580 24.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3170 -3.4892 23.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9790 -5.9599 23.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2697 -4.2836 22.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6552 -2.4450 26.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8904 -0.5768 25.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 16 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 31 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 18 1 0 0 0 0 + 13 16 1 0 0 0 0 + 14 16 2 0 0 0 0 + 15 16 2 0 0 0 0 +M END +> +CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(Cl)s2 + +> +Mpro-x1402_0A + +> +AAR-POS-0daf6b7e-15 + +$$$$ +MAT-POS-90fd5f68-28 + -OEChem-03302316413D + + 45 47 0 1 0 0 0 0 0999 V2000 + 2.8550 0.6880 23.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8270 2.1090 24.1380 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0970 2.6820 25.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2700 2.6970 23.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9610 2.7060 23.1140 N 0 0 2 0 0 0 0 0 0 0 0 0 + 4.5060 4.0420 23.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1620 2.0990 21.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1920 1.1790 21.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5970 0.7820 20.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9070 1.3260 19.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8320 2.2200 19.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4710 2.5830 20.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7000 -0.0890 20.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0270 -0.3510 18.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3880 0.1600 17.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3620 0.9680 17.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4430 -0.5680 21.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5440 -0.0210 21.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0220 1.0600 21.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1630 -0.8580 22.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6240 -0.5440 23.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6000 -1.1540 22.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9180 -0.7570 22.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1190 -1.5060 21.3900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3040 0.2210 23.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3400 0.7960 24.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0110 0.4170 23.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2342 3.7917 23.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1262 2.4218 22.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4722 2.2462 24.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2497 4.3040 22.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6908 4.7805 23.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9852 4.0416 24.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6898 0.7617 22.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2897 2.6204 18.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6378 3.2553 20.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8573 -1.0154 18.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8397 1.3796 17.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1159 -1.4173 21.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6138 -0.6701 23.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0707 -1.9197 22.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3295 -1.9330 21.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3363 0.5314 23.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6240 1.5431 24.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2679 0.8739 24.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 4 28 1 0 0 0 0 + 4 29 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 31 1 0 0 0 0 + 6 32 1 0 0 0 0 + 6 33 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 35 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 38 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 40 1 0 0 0 0 + 20 41 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 27 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 42 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 25 43 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 44 1 0 0 0 0 + 27 45 1 0 0 0 0 +M END +> +CN(C=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1)S(=O)(=O)C + +> +Mpro-P2203_0A + +> +MAT-POS-90fd5f68-28 + +$$$$ +EDJ-MED-9e38fd34-1 + -OEChem-03302316413D + + 39 42 0 1 0 0 0 0 0999 V2000 + 14.0430 -1.5380 21.1220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9160 -0.7620 22.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3950 0.1460 23.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5010 0.8410 23.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5640 -1.0140 22.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6670 -0.2910 22.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1370 0.6210 23.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0590 1.1990 24.4240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8710 0.7460 23.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7620 1.0940 24.3390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1560 -0.2650 22.8230 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.5730 -1.6360 23.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5550 0.3120 21.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9300 1.4100 21.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5870 -0.4090 20.8740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8010 0.0080 19.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6680 0.8410 20.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1710 1.1120 21.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0910 1.9270 21.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4520 2.5150 20.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8890 2.2830 19.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0010 1.4350 18.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4830 1.1340 17.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5090 0.3310 17.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1390 -0.2100 18.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4575 0.3088 23.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8546 1.5407 24.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2161 -1.7532 21.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1510 1.8691 25.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7644 -2.3736 22.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0514 -1.9686 24.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4886 -1.5404 23.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4136 -1.3274 21.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6545 0.6668 22.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7298 2.1164 22.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6025 3.1611 20.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3832 2.7495 18.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9824 1.5879 16.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9730 -0.8656 18.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 27 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 25 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 34 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 36 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 37 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 23 38 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 39 1 0 0 0 0 +M END +> +CC1(C(=O)NC=2C=NC=C3C=CC=CC23)C(=O)NC=4C=CC(Cl)=CC41 + +> +Mpro-P0766_0A + +> +EDJ-MED-9e38fd34-1 + +$$$$ +MAT-POS-e9e99895-2 + -OEChem-03302316413D + + 64 67 0 1 0 0 0 0 0999 V2000 + 13.6890 -1.2960 21.5500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4210 -0.6200 22.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7150 0.2210 23.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3420 0.7260 23.9200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7010 0.6820 24.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3930 0.3280 24.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1080 -0.9630 22.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0760 -0.4830 23.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6100 -0.8130 22.7330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.5000 -2.2950 22.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7730 -0.5740 23.9190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3440 0.5980 24.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3480 1.6540 23.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9180 0.5890 25.8830 C 0 0 2 0 0 0 0 0 0 0 0 0 + 5.5390 0.1870 25.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0830 0.1900 27.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2320 1.5690 27.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1040 1.9670 26.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6470 1.9760 27.9020 N 0 3 1 0 0 0 0 0 0 0 0 0 + 7.0820 3.1440 28.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5370 4.4670 28.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8110 2.9600 30.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1480 0.1290 21.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4230 1.3230 21.5780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5040 -0.4650 20.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5370 -0.0390 19.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4790 0.8620 19.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0370 1.0750 21.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9410 1.8470 21.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2360 2.4530 20.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6240 2.2890 19.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7470 1.4860 18.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1250 1.1950 17.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0890 0.3540 17.2590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7540 -0.2460 18.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9287 1.3182 25.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6035 0.6861 24.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8837 -1.6012 21.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4524 -2.5385 22.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1258 -2.4969 21.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8432 -2.9134 23.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4853 -1.3908 24.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5514 -0.1273 26.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0238 -0.1054 27.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6796 -0.5276 27.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6233 2.2874 27.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8929 1.5485 28.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1699 2.2367 26.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5215 2.7023 25.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1333 1.2081 28.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1754 3.2039 28.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9005 5.2875 28.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8787 4.6254 27.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4375 4.4447 28.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1500 3.8512 30.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7320 2.8191 30.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3546 2.0761 30.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7710 -1.4206 20.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5757 0.6194 22.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6207 1.9863 22.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3725 3.0601 20.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0703 2.7755 18.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5915 1.6922 16.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5245 -0.9507 17.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 36 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 37 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 38 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 39 1 0 0 0 0 + 10 40 1 0 0 0 0 + 10 41 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 42 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 43 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 44 1 0 0 0 0 + 16 45 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 46 1 0 0 0 0 + 17 47 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 48 1 0 0 0 0 + 18 49 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 50 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 51 1 0 0 0 0 + 21 52 1 0 0 0 0 + 21 53 1 0 0 0 0 + 21 54 1 0 0 0 0 + 22 55 1 0 0 0 0 + 22 56 1 0 0 0 0 + 22 57 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 58 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 35 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 32 1 0 0 0 0 + 28 29 2 0 0 0 0 + 28 59 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 60 1 0 0 0 0 + 30 31 2 0 0 0 0 + 30 61 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 62 1 0 0 0 0 + 32 33 2 0 0 0 0 + 33 34 1 0 0 0 0 + 33 63 1 0 0 0 0 + 34 35 2 0 0 0 0 + 35 64 1 0 0 0 0 +M CHG 1 19 1 +M END +> +CC(C)N1CCOC(C1)C(=O)NC(C)(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=CC(Cl)=C(Cl)C4 + +> +Mpro-P0640_0A + +> +MAT-POS-e9e99895-2 + +$$$$ +PET-UNK-7374c256-2 + -OEChem-03302316413D + + 49 52 0 0 0 0 0 0 0999 V2000 + 9.0100 1.5210 21.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9110 0.4440 21.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2490 -0.7490 21.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3280 -0.3260 19.9840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1940 0.4240 20.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3760 0.7980 21.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2530 1.5620 20.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9690 1.9430 19.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8070 1.5760 18.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9280 0.8030 18.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9070 0.2810 17.9480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7410 -0.3910 18.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3820 0.2340 22.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9450 1.3680 23.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3820 1.5820 23.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8540 2.7830 22.9930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1980 2.7330 22.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5450 1.4750 22.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4460 0.7150 23.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3090 -1.0250 23.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1710 -2.0620 23.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0840 -3.2820 23.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3600 -1.2270 24.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2830 -2.4380 25.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1470 -3.4900 24.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0970 -4.6850 25.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0270 -4.9780 26.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9960 -5.7780 25.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0305 -1.3757 20.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6982 -1.3359 21.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6037 0.5059 22.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5910 1.8653 21.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0864 2.5307 19.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5923 1.8841 17.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3823 2.2751 23.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8487 1.1799 24.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2930 3.6046 22.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5489 1.0898 22.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4337 -0.3337 23.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9110 -1.9131 22.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7449 -4.0857 23.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6760 -0.4317 24.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5463 -2.5745 26.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1811 -5.9786 27.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0336 -4.2280 27.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0587 -4.9482 26.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7905 -6.6323 25.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8419 -6.0796 24.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0369 -5.4499 25.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 29 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 32 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 34 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 19 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 23 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 41 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 42 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 43 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 28 1 0 0 0 0 + 27 44 1 0 0 0 0 + 27 45 1 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 9.6640 -0.4010 22.9930 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.1920 -0.2550 23.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7690 0.6270 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1450 0.8580 23.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9420 0.2350 22.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0060 -0.9260 22.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3630 -0.6570 22.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3560 -1.4330 20.9050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9680 0.1600 24.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5180 1.4740 24.5870 N 0 3 2 0 0 0 0 0 0 0 0 0 + 10.9240 1.3500 25.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6960 2.2680 25.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6510 3.1100 24.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5320 3.2910 25.2650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0300 3.6060 23.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1630 4.4280 22.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1460 5.8790 23.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8460 6.9210 22.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2310 6.7850 22.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0362 0.8902 22.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0213 2.2283 22.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7660 3.0192 20.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4734 2.4198 18.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0630 1.1835 17.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3694 -0.7584 18.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0178 -1.6036 22.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6598 -2.4374 21.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0514 -2.4062 23.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8947 -2.3697 22.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5947 1.5340 24.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0006 0.4437 22.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5803 -1.6481 21.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8881 0.2526 24.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1362 -0.5263 25.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5391 1.9820 23.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3379 2.3576 25.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9611 0.7905 25.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1807 1.5851 26.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3548 2.9393 26.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9541 3.4051 23.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5240 4.3802 21.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1390 4.0294 22.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7640 6.0676 24.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6326 6.6243 21.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2333 7.7954 22.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0367 6.3886 22.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6374 7.5596 23.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 35 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 37 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 38 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 39 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 40 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 41 1 0 0 0 0 + 14 42 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 43 1 0 0 0 0 + 15 44 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 21 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 26 1 0 0 0 0 + 19 20 2 0 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0 0 0 0 + 8.4720 -2.2020 22.9890 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.7550 -1.4400 23.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8900 -0.6700 24.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0440 0.0420 24.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0520 -0.0310 23.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9720 -0.7740 22.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8120 -1.4860 22.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8700 -1.9670 21.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1880 0.6720 23.9560 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0080 -3.0850 21.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9240 -4.3540 19.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7510 -3.5820 23.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9848 -3.0636 17.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0482 -1.6029 18.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4251 -2.7564 18.9101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7854 -4.5911 22.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8739 -3.0706 23.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2192 -4.4322 24.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7827 -5.3853 22.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7374 -1.8724 23.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0772 -0.6263 25.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1451 0.6419 25.5074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7921 -0.8035 21.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7264 -2.0875 21.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2765 -1.0410 21.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6802 -1.8703 20.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 14 1 0 0 0 0 + 1 15 2 0 0 0 0 + 2 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 +M END +> +Fc1ccc(cc1)C2CN(CCO2)C(=O)C + +> +Mpro-x0759_0A + +> +AAR-POS-d2a4d1df-33 + +$$$$ +EDJ-MED-be9e6f63-3 + -OEChem-03302316413D + + 62 66 0 1 0 0 0 0 0999 V2000 + 8.2940 6.5810 22.8430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6040 5.6760 22.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7330 4.4960 22.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3400 4.5660 23.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5130 4.6430 21.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4960 3.1770 22.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8660 2.5370 24.3950 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7060 1.8680 24.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4450 3.5950 25.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0140 1.4100 24.1850 N 0 0 2 0 0 0 0 0 0 0 0 0 + 8.6990 -0.0310 24.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4070 1.7430 24.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3480 0.8860 23.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9060 -0.2720 23.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8260 -1.0450 22.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1370 -0.6220 22.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2330 -1.5090 21.1880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5810 0.5200 22.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6880 1.2600 23.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4200 -0.5840 22.9480 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.7860 0.0170 21.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2770 0.9890 21.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6280 -0.5730 21.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7880 -0.1830 20.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1660 -0.2400 18.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4830 0.3010 17.8420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3630 0.9530 18.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8320 1.0870 19.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5440 0.4660 20.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9700 0.5070 21.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7920 1.1490 22.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6340 1.7930 19.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1370 1.8420 21.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9820 2.6170 21.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1020 3.6160 20.4200 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8490 4.8360 20.3620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7860 2.9450 19.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3920 3.9270 21.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8903 3.6700 23.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0264 5.4578 23.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1911 3.8040 21.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3272 5.5918 21.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8940 2.4242 22.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4488 3.3236 22.2433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0708 -0.5131 25.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6137 -0.1897 24.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5897 2.8034 24.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5864 1.5620 25.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5143 -1.9679 21.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6105 0.8326 22.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0337 2.1418 24.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2874 -1.6757 22.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3349 -1.3749 21.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0818 -0.7614 18.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8217 1.4107 17.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4754 0.0207 22.6193 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3552 1.1207 23.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1067 2.2962 18.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0135 2.9267 22.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0259 4.6001 20.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.9222 2.9781 21.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1659 4.3979 22.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 39 1 0 0 0 0 + 4 40 1 0 0 0 0 + 5 41 1 0 0 0 0 + 5 42 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 43 1 0 0 0 0 + 6 44 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 2 0 0 0 0 + 7 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 20 1 0 0 0 0 + 11 45 1 0 0 0 0 + 11 46 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 47 1 0 0 0 0 + 12 48 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 20 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 49 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 50 1 0 0 0 0 + 19 51 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 52 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 53 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 29 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 54 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 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0 0 0 0 0 0 0 0 0 0 0 + 4.9420 0.5570 20.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9630 -0.3970 20.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3910 -1.5530 20.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5920 -2.4640 21.1340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6470 -1.5920 21.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0650 -2.7230 22.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7550 -2.2250 23.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8540 -1.3160 23.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4650 -0.1820 22.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7350 -0.6590 21.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1830 -1.6270 23.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5140 -2.2620 24.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8360 -2.5870 24.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8310 -2.2850 24.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5130 -1.6580 22.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2000 -1.3230 22.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2429 -1.0029 18.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8740 2.3375 17.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3023 3.2702 19.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2039 3.1169 21.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8214 1.3467 23.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5832 -0.2728 22.4543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1789 -3.3106 22.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7612 -3.3586 21.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0258 -1.6901 24.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1569 -3.0839 24.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8007 0.4826 22.9208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3682 0.3705 22.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4506 -1.1701 20.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3104 0.2110 20.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7409 -2.4991 25.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0865 -3.0798 25.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8575 -2.5382 24.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2948 -1.4265 22.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9628 -0.8281 21.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 11 2 0 0 0 0 + 3 26 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 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22.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4690 0.6000 23.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8400 0.8000 23.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6990 0.0960 22.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7990 -1.0430 22.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1600 -0.8150 22.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2150 -1.6390 20.9860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7410 -0.2650 21.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5470 -1.5730 21.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9190 -1.8580 22.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8680 0.2090 20.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7150 1.0040 20.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3020 1.3680 21.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2110 2.1690 21.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4840 2.6530 20.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8450 2.3380 19.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9640 1.5040 19.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4050 1.1690 17.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4770 0.4360 17.6650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1760 -0.0240 18.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9557 -0.1351 23.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8093 1.1576 24.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2395 1.5063 24.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7661 0.2556 23.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4079 -1.7854 21.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7739 -1.5187 22.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2709 -2.3418 20.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8352 -2.4841 23.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5802 -2.3501 21.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8573 1.0071 22.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9114 2.4281 22.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6251 3.2844 20.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2729 2.7278 18.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8295 1.5352 17.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0488 -0.6240 18.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 26 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 2 0 0 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0 0 0 0 0 0 0 + 3.2350 2.3200 20.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7260 2.1380 19.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8640 1.3250 19.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3990 1.0730 17.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4640 0.3150 17.6110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0710 -0.2330 18.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9530 -0.9150 22.9350 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4210 -0.6060 23.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7790 0.3470 24.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1170 0.7220 24.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0890 0.1800 23.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4170 -1.1910 22.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7280 -0.7770 22.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9420 -1.4370 21.4720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1200 -0.5290 24.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3760 0.8720 24.4950 N 0 3 2 0 0 0 0 0 0 0 0 0 + 9.7450 1.0270 25.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3880 1.4080 25.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6630 2.6460 24.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4700 2.8210 25.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3930 3.5100 24.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9900 3.9850 22.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9670 5.0480 22.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3830 5.3500 22.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0405 -1.4902 21.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4043 0.4579 22.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4226 1.8348 22.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3719 2.9509 20.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2419 2.6184 18.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9091 1.5265 16.9910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9414 -0.8442 18.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8270 -1.9870 22.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3982 1.4480 25.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1164 0.5033 23.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1630 -1.9620 21.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0518 -0.6634 23.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3983 -1.1683 25.0088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3143 1.4026 23.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9816 2.0998 25.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7899 0.5893 26.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6395 0.6261 25.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9029 1.6655 26.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2511 3.8460 24.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9709 3.2313 22.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2158 5.0230 21.9978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5108 5.4508 23.7173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9780 5.9771 23.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6831 5.5493 21.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 33 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 35 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 38 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 40 1 0 0 0 0 + 18 20 1 0 0 0 0 + 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0 + 4.7740 1.5990 18.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1430 -0.2780 21.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3760 0.0520 19.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9020 -0.0340 18.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4920 0.2670 24.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8590 -1.0600 22.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5660 1.4090 25.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5520 -0.2810 23.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4830 -1.1720 22.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7420 1.1430 21.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9760 -0.6430 20.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7930 0.7110 20.9920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8630 0.8720 25.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5830 -1.1660 22.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3690 1.4660 17.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7870 -0.4610 23.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7530 -1.9660 21.1720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4017 0.9467 25.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9127 2.2392 18.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7369 -0.6970 18.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6984 2.3876 24.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0268 1.5401 26.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6237 -0.1772 23.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9602 -1.7950 21.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9431 1.8979 21.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3359 0.2022 21.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5496 1.5016 21.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5094 -1.4523 21.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6981 -1.5622 22.9825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1840 -2.0010 22.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9675 2.0352 16.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 21 2 0 0 0 0 + 2 6 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 7 2 0 0 0 0 + 3 9 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 11 2 0 0 0 0 + 4 14 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 13 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 18 2 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 17 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 19 1 0 0 0 0 + 13 27 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 22 2 0 0 0 0 + 15 30 1 0 0 0 0 + 16 31 1 0 0 0 0 + 16 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 20 35 1 0 0 0 0 + 20 36 1 0 0 0 0 + 21 37 1 0 0 0 0 +M END +> +CC=1C=CN=CC1NC(=O)CN2C(=O)COC=3C=CC(Cl)=CC23 + +> +Mpro-x10638_0A + +> +BAR-COM-0f94fc3d-48 + +$$$$ +AAR-POS-0daf6b7e-5 + -OEChem-03302316413D + + 36 37 0 0 0 0 0 0 0999 V2000 + 6.7670 -4.2380 21.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0300 -3.0670 19.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6300 -4.9420 19.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4220 -4.1610 20.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8550 0.5180 28.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9120 1.3780 28.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2550 1.0560 27.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5360 -0.1300 26.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1100 -5.1660 22.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5090 -4.4130 23.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5740 -3.5610 24.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1910 -2.6170 23.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8040 -3.4200 21.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8540 -2.3100 26.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4810 -1.0130 26.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1430 -0.6700 28.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0440 -2.7980 25.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9000 -2.8790 26.5520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6426 -3.1381 18.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7664 -2.0869 19.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1242 -3.1788 19.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3721 0.7697 29.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6882 2.3034 28.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5150 1.7319 26.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0189 -0.3695 25.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3092 -5.7027 21.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8517 -5.8882 22.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6972 -3.7627 23.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1069 -5.1364 24.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3655 -4.2324 24.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4115 -1.9526 22.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9729 -2.0140 23.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5939 -4.0739 22.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2361 -2.7333 21.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8887 -1.3365 28.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0593 -2.6343 25.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 9 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 16 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 24 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 18 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 35 1 0 0 0 0 + 17 36 1 0 0 0 0 +M END +> +CC(=O)N1CCC(CC1)NC(=O)c2ccccc2 + +> +Mpro-x1351_0A + +> +AAR-POS-0daf6b7e-5 + +$$$$ +ALP-UNI-3735e77e-2 + -OEChem-03302316413D + + 39 42 0 1 0 0 0 0 0999 V2000 + 8.7590 0.9280 21.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3040 -0.1830 21.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8590 -1.0450 22.5290 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.0690 -0.8600 23.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3200 0.5160 24.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7280 0.8210 24.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3110 -0.6910 22.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6550 0.2180 23.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9920 0.5230 24.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4280 1.5290 25.3550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9960 -0.0390 23.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3320 -1.2760 22.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6470 -0.9390 22.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8990 -1.6520 21.2870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2810 -0.7490 20.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5410 -0.2060 19.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4450 0.6620 19.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9270 0.8620 21.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9080 1.7460 21.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3490 2.4670 20.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8010 2.2960 19.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8550 1.3870 18.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3690 1.1710 17.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3630 0.3420 17.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9190 -0.3250 18.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7965 -2.1020 22.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9946 -0.9777 23.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3894 -1.6202 24.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8886 1.2617 23.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8198 0.5823 25.3894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0305 0.2205 23.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0925 -1.9935 21.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0183 -1.6693 20.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3442 0.3079 22.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5339 1.8853 22.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5512 3.1679 20.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3520 2.8576 18.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9212 1.7180 16.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7226 -1.0084 18.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 27 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 29 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 32 1 0 0 0 0 + 13 14 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 25 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 34 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 36 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 37 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 23 38 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 39 1 0 0 0 0 +M END +> +ClC=1C=C(Cl)C=2OCCC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1 + +> +Mpro-P0111_0A + +> +ALP-UNI-3735e77e-2 + +$$$$ +MAT-POS-5cd9ea36-14 + -OEChem-03302316413D + + 54 57 0 1 0 0 0 0 0999 V2000 + 14.0680 -1.5170 21.2660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9090 -0.7330 22.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5810 -1.0990 22.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3310 0.2540 23.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3990 0.8840 23.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0450 0.5580 23.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0520 1.2610 24.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6670 1.1030 24.3290 N 0 3 2 0 0 0 0 0 0 0 0 0 + 7.6640 1.7780 25.1820 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.9090 2.0160 26.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9820 2.9780 24.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1100 3.6150 25.0990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3880 3.2720 23.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8200 4.3720 22.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6320 -0.4370 22.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1580 -0.7440 22.8170 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.3840 -0.3120 24.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6410 0.0130 21.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1710 1.0500 21.1890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5030 -0.4910 21.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7500 0.0360 19.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5700 0.7930 20.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0680 0.9950 21.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9670 1.7760 21.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3100 2.3870 20.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7510 2.2190 19.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8890 1.4170 19.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4070 1.2290 17.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4950 0.5200 17.6160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1370 -0.0530 18.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2789 -1.8947 21.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3735 0.5324 23.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7254 1.6404 24.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1351 0.8416 25.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2959 2.3333 24.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6221 1.5628 23.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8471 1.0417 25.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0401 2.5291 27.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0583 1.0509 27.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8059 2.6398 26.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1076 2.7174 22.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3044 4.4280 21.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7402 4.2079 22.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9845 5.3143 23.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0235 -1.8245 22.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6990 -0.9205 24.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3057 -0.4475 23.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1569 -1.3345 21.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5627 0.5253 22.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6050 1.9188 22.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4423 3.0009 20.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2285 2.7011 18.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8836 1.6917 17.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0228 -0.6285 18.4203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 32 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 15 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 34 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 36 1 0 0 0 0 + 9 10 1 0 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0 0 0 0 0 0 0 0 0 0 0 + 6.6240 -3.3530 21.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4230 -2.4010 21.6810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7150 -1.7560 22.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5000 -2.3400 22.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4320 -3.3450 21.7440 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5810 -5.7614 19.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8435 -5.6449 20.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3793 -4.6781 19.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9232 -4.7867 20.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2560 -3.6330 19.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3643 -2.2038 21.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0584 -0.9416 23.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6956 -2.0591 23.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 8 1 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 2 0 0 0 0 + 4 5 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 14 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 15 1 0 0 0 0 +M CHG 1 1 1 +M END +> +N=CC1=NC=CN1 + +> +Mpro-x2119_0A + +> 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0 0 0 0 0 0 0 0 0 0 + 6.4930 0.5990 17.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0960 -0.0590 18.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2725 -0.8189 23.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7313 -2.1284 22.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9624 0.5979 24.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3292 1.2066 24.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0531 0.1779 23.2711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0310 -2.1530 21.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9415 -1.6008 21.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0969 0.6720 22.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1825 2.2684 21.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9054 1.8313 16.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9805 -0.6338 18.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 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-1.1020 22.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1500 0.4050 23.2120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6520 -0.0380 18.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1440 -0.5560 22.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0140 0.6090 23.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2670 -5.1760 22.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4370 -0.7680 20.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4570 -6.4580 22.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6860 -0.4280 22.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3800 1.0370 19.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5820 -1.8970 22.4400 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8710 -0.1440 23.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5578 -3.3327 21.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0014 -2.8716 23.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8752 -4.3856 24.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0079 -2.0574 21.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9509 1.5195 17.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9929 -2.0431 24.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9397 -3.4419 23.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1028 0.4176 21.4128 H 0 0 0 0 0 0 0 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-1.9804 21.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6528 -0.2780 22.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9678 1.3131 24.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7049 1.1901 25.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1252 -0.5197 24.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0146 -0.9098 22.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8138 -1.4512 20.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 18 1 0 0 0 0 + 1 19 2 0 0 0 0 + 2 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 23 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 31 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 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6.7650 -0.1040 18.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2260 0.5330 17.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1480 1.2630 17.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1080 0.7080 20.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6200 0.9720 21.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6590 1.9140 21.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2960 2.2460 22.7430 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5460 1.4210 18.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5120 2.3540 19.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0800 2.5950 20.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8370 1.2472 24.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1005 -2.2132 21.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4083 1.5518 24.6269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4262 0.1368 25.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4178 0.8267 23.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3028 -1.9757 24.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8549 -1.5335 23.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7420 -2.3550 21.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3936 -1.0408 21.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6664 -0.6713 18.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6981 1.7711 16.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0080 0.4311 22.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0589 2.8822 18.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2934 3.3117 20.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 6 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 2 0 0 0 0 + 5 8 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 24 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 24 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 38 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 26 2 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 25 39 1 0 0 0 0 + 26 40 1 0 0 0 0 +M END +> 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9.7330 0.9630 21.2340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3370 -0.1840 21.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1790 -1.1660 22.2450 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.5160 -0.6600 22.4320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4650 -1.1420 21.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0680 -2.1690 22.1870 F 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4370 -0.2160 21.4910 F 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6220 -1.3840 23.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1790 -0.6900 20.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2850 -0.0820 20.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1070 0.5320 20.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8460 0.7480 21.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2200 1.0210 19.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5360 0.9260 18.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6690 0.3840 17.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5180 -0.1150 18.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2111 -2.1298 21.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0471 -1.4126 20.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2603 -2.0961 24.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5992 -0.4259 24.1760 H 0 0 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+$$$$ +EDG-MED-0da5ad92-15 + -OEChem-03302316413D + + 30 31 0 0 0 0 0 0 0999 V2000 + 13.8930 -1.8570 21.4560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6940 -1.0220 22.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1010 -0.1360 23.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1400 0.4190 24.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7970 0.1410 24.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3590 -1.3160 22.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3910 -0.7030 22.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9270 -0.8940 22.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4730 -0.0550 21.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0710 0.9640 21.1330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3310 -0.4850 20.9260 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6520 0.1310 19.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4440 0.8310 20.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8450 0.9710 21.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2340 0.1300 18.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6830 0.7920 17.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5430 1.4570 17.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8940 1.4940 19.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1442 0.1190 23.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4390 1.0693 25.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0567 0.5865 24.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0693 -2.0179 21.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7523 -1.9546 22.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3352 -0.6109 23.5559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9317 -1.3255 21.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5567 1.4898 22.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9132 1.5521 21.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6278 -0.0270 21.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1121 1.9839 16.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9654 2.0352 19.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 20 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 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3 0 0 0 0 0 0 0 0 0 0 + 8.6560 -1.1020 24.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7480 -2.0170 24.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2960 -2.8190 23.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4630 -3.7990 24.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5370 -3.0750 25.5230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3520 -3.3240 26.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9900 -2.4340 27.5950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5420 -4.7300 27.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0303 -1.7203 21.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6118 -0.8108 22.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1868 1.9400 21.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8823 0.7718 23.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3474 0.9559 23.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6519 2.1240 22.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2530 1.3866 19.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8334 1.4661 17.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4068 -0.5227 18.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7935 -1.6520 21.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8234 -0.3683 22.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7739 -2.4188 22.5615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3509 -0.5935 24.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0479 -0.3530 23.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2249 -1.4314 25.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0109 -2.4744 24.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9038 -3.3764 23.0930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9572 -2.2546 24.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8848 -4.4389 23.9541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1328 -4.4238 25.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3091 -4.7820 28.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8708 -5.4030 26.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5856 -5.0366 27.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 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0 0 0 0 0 0 0 0 0 0 0 + 5.4600 0.7730 20.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8280 0.9800 21.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1000 -0.8230 22.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5270 -0.5860 23.0350 N 0 3 0 0 0 0 0 0 0 0 0 0 + 10.8990 -0.7280 24.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3710 -0.4300 24.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2450 -1.3030 23.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7980 -1.2330 22.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3200 -1.5200 22.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8376 -1.0738 21.7983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1677 -0.5447 18.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0064 1.5528 17.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9214 1.8120 19.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9022 1.5635 21.4854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5938 0.0031 22.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5278 1.5240 22.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5385 -0.3911 23.6736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9164 -1.9066 22.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7396 0.3470 22.7447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2985 -0.0274 25.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6904 -1.7586 24.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5632 0.6261 24.4358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6205 -0.6174 25.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2871 -0.9585 23.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1777 -2.3444 24.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0037 -0.2258 21.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3600 -1.9758 21.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0226 -1.4170 21.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1237 -2.5484 22.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 21 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 25 1 0 0 0 0 + 11 26 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 30 1 0 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+> +CC=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1 + +> +Mpro-P0887_0A + +> +RUB-POS-1325a9ea-4 + +$$$$ +EDG-MED-971238d3-1 + -OEChem-03302316413D + + 40 43 0 1 0 0 0 0 0999 V2000 + 9.3360 1.3260 21.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8820 0.2740 21.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5910 -0.5020 22.6870 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.0930 -0.2510 22.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9390 -1.0500 21.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2910 -0.7690 21.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3320 -1.7550 20.8580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8350 0.2870 22.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0090 1.0850 23.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6530 0.8000 23.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9400 1.5430 24.2990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5020 1.3910 24.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0580 -0.0340 24.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3280 -1.9020 22.5930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7770 -0.3100 21.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0020 0.1200 19.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8540 0.9320 20.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4240 1.3040 21.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3100 2.0760 21.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5740 2.5160 20.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9490 2.1880 19.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0990 1.3900 19.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5420 1.0200 17.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6120 0.2730 17.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3090 -0.1640 18.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5419 -1.8803 21.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8952 0.4871 22.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4155 1.9215 23.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1151 1.7101 25.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0821 2.0340 23.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4515 -0.6869 24.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9590 -0.0807 24.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9639 -2.3797 23.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4738 -1.1486 21.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9843 0.9728 22.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9996 2.3463 22.6375 H 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 + 2.4800 2.4970 24.0910 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3090 2.1900 23.3290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4940 2.1840 25.4870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8370 4.2020 23.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5002 1.4233 25.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8055 2.5787 25.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4664 3.0123 22.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4028 4.5547 21.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9380 4.2473 22.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1191 5.5027 22.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0872 2.2287 23.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6759 0.7698 22.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5129 -1.9526 21.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2973 -1.6043 22.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6871 -0.0490 23.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0895 -0.6005 24.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5303 -1.3470 21.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8182 1.6372 17.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0754 -0.6318 18.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8228 0.4017 22.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5460 2.8051 21.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2343 2.5888 18.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9359 0.8425 23.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0147 4.7976 24.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7719 4.4405 24.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9489 4.4386 22.8366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 36 1 0 0 0 0 + 4 37 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 38 1 0 0 0 0 + 8 39 1 0 0 0 0 + 8 40 1 0 0 0 0 + 8 41 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 42 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 43 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 44 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 45 1 0 0 0 0 + 17 46 1 0 0 0 0 + 17 47 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 26 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 27 1 0 0 0 0 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0 0 + 8.7330 0.2040 24.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0340 -0.6560 22.9250 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.5880 0.0400 21.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1240 1.0680 21.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5440 -0.5410 21.0450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8400 0.0470 19.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6530 0.7400 20.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1480 0.9240 21.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0120 1.7780 21.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3000 -0.0210 18.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6480 0.5290 17.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5060 1.1740 17.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9740 1.2970 19.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2879 0.2119 23.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6508 1.4301 24.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1333 -2.1437 21.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5681 -0.4276 25.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8455 0.8301 23.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6246 -1.6730 23.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2493 -1.4391 21.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8746 -0.0617 22.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9565 1.3579 22.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2899 2.6835 21.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2256 -0.5418 18.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9715 1.6228 17.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0416 1.8198 19.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 23 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 21 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 29 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 32 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 33 1 0 0 0 0 + 21 34 1 0 0 0 0 +M END +> +OCC=1C=CN=CC1NC(=O)C2COC=3C=CC(Cl)=CC23 + +> +Mpro-x10338_0A + +> +JAG-UCB-a3ef7265-3 + +$$$$ +LON-WEI-8f408cad-7 + -OEChem-03302316413D + + 32 33 0 0 0 0 0 0 0999 V2000 + 7.1210 -2.3770 20.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3910 -2.4850 18.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8870 -3.8230 19.6260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7370 -2.9400 19.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0210 -1.2390 20.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7030 -2.8760 22.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9150 -3.2690 22.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0200 -2.5600 23.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1020 -1.5110 23.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2030 -1.4400 22.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9140 -0.2960 23.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1380 -0.4280 24.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2310 -1.6520 21.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8460 -2.1470 23.0910 N 0 3 0 0 0 0 0 0 0 0 0 0 + 12.2810 0.7240 24.2380 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9767 -3.0577 17.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1942 -1.4136 18.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4764 -2.6536 18.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3413 -0.8952 19.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4979 -0.4225 21.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1479 -2.0884 22.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0544 -3.7541 21.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5849 -3.6011 23.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4337 -4.0949 22.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4233 -3.4854 23.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7120 -2.7489 24.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4449 -2.2286 22.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7770 -0.0631 22.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5181 -0.3326 25.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7638 -2.4492 21.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8951 -0.7833 21.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3808 -1.4116 23.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 6 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 13 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 12 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 27 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 32 1 0 0 0 0 +M CHG 1 14 1 +M END +> +CC(=O)N1CCN(Cc2ccsc2)CC1 + +> +Mpro-x1386_0A + +> +LON-WEI-8f408cad-7 + +$$$$ +VLA-UCB-29506327-1 + -OEChem-03302316413D + + 41 45 0 1 0 0 0 0 0999 V2000 + 9.1290 1.3480 21.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7290 0.3070 21.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2430 -0.3550 22.8870 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.6400 0.3900 24.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4620 1.6020 24.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8120 1.2370 24.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7650 -0.2780 22.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4440 0.5670 23.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8120 0.7550 23.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5400 0.0590 22.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5190 -0.9910 21.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8930 -0.8260 21.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8400 -1.8340 20.8600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7830 -0.5560 21.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7370 -1.7650 21.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9490 -2.6750 21.5510 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6570 -1.6840 22.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8870 -0.1900 19.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7140 0.5590 20.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1780 0.7070 21.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0240 1.4070 21.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3520 1.9970 20.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8370 1.9030 19.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0270 1.1810 19.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5680 1.0240 17.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6650 0.3320 17.6390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2970 -0.2580 18.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6216 0.7177 23.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5991 -0.2980 24.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4619 2.3155 23.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0117 2.0752 25.3650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3056 1.4391 24.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6065 0.2072 22.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0353 -1.6662 21.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9101 -2.4590 23.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6901 0.2594 22.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6318 1.5015 22.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4349 2.5370 20.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3095 2.3824 18.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0523 1.4994 17.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1881 -0.8267 18.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 28 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 30 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 27 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 36 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 37 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 38 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 39 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 25 40 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 41 1 0 0 0 0 +M END +> +ClC=1C=CC=2OCCC3(NC(=O)N(C3=O)C=4C=NC=C5C=CC=CC45)C2C1 + +> +Mpro-x12686_0A + +> +VLA-UCB-29506327-1 + +$$$$ +LON-WEI-adc59df6-27 + -OEChem-03302316413D + + 63 64 0 1 0 0 0 0 0999 V2000 + 9.3830 1.1800 20.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4810 1.0040 21.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3970 1.7050 22.9310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3990 2.6930 23.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7650 2.0670 23.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8630 3.0580 23.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0040 4.0650 22.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2970 4.6600 22.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3640 -0.0120 21.5040 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.6910 0.2640 20.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5250 1.0160 20.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0240 1.4130 18.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7120 1.0380 17.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8290 0.3040 17.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2850 -0.0780 18.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7330 -1.4300 21.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8680 -2.4380 21.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7330 -2.2090 21.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3000 -3.8710 21.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2960 -4.4490 20.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9770 -1.6830 22.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0080 -1.8170 23.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2180 -1.9840 24.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4210 -2.0040 23.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7600 -2.0350 24.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9680 -0.6910 25.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7800 -3.1580 25.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9520 -2.2530 23.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3750 -1.8890 22.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1710 -1.7340 21.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6181 1.5477 23.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4920 3.4349 22.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0662 3.1932 24.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6774 1.3804 24.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0517 1.4999 22.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6408 3.5394 24.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8141 2.5104 23.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3638 5.4366 22.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4667 5.1135 23.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0599 3.8896 22.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5886 0.2220 22.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0090 1.2910 21.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1199 2.0001 18.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3269 1.3544 16.7779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1728 -0.6923 18.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7698 -3.9352 22.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3970 -4.4988 21.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5309 -5.4913 20.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8470 -4.4154 19.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2197 -3.8518 20.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0878 -1.7907 24.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2280 -2.1006 25.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9257 -0.7004 25.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9808 0.1100 24.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1473 -0.5128 25.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7491 -3.1569 26.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9726 -2.9930 26.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6322 -4.1278 25.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8839 -2.2671 24.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8338 -3.2125 23.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9926 -1.4357 22.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2943 -1.9213 21.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1585 -1.6524 20.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 32 1 0 0 0 0 + 4 33 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 34 1 0 0 0 0 + 5 35 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 36 1 0 0 0 0 + 6 37 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 38 1 0 0 0 0 + 8 39 1 0 0 0 0 + 8 40 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 41 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 42 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 43 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 44 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 45 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 20 49 1 0 0 0 0 + 20 50 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 30 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 52 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 28 1 0 0 0 0 + 26 53 1 0 0 0 0 + 26 54 1 0 0 0 0 + 26 55 1 0 0 0 0 + 27 56 1 0 0 0 0 + 27 57 1 0 0 0 0 + 27 58 1 0 0 0 0 + 28 59 1 0 0 0 0 + 28 60 1 0 0 0 0 + 28 61 1 0 0 0 0 + 29 30 2 0 0 0 0 + 29 62 1 0 0 0 0 + 30 63 1 0 0 0 0 +M END +> +CCC(N(C(C(NCCCOC)=O)c1cnccc1)c1ccc(C(C)(C)C)cc1)=O + +> +Mpro-x3113_0A + +> +LON-WEI-adc59df6-27 + +$$$$ +PET-UNK-c9c1e0d8-3 + -OEChem-03302316413D + + 41 44 0 1 0 0 0 0 0999 V2000 + 9.4210 1.2350 21.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9980 0.2460 21.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6970 -0.2890 22.9520 C 0 0 2 0 0 0 0 0 0 0 0 0 + 11.2020 -0.0700 22.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8100 0.8960 23.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1670 1.1570 23.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9400 0.4510 22.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9850 -0.8110 22.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3350 -0.5350 21.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2960 -1.4500 20.7750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8450 -0.3820 21.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3980 -1.7170 21.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8820 -2.0160 23.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3790 -1.7560 23.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0950 0.1360 20.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9600 0.9770 20.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4560 1.3690 21.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3410 2.1520 21.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6820 2.5980 20.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1350 2.2600 19.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2780 1.4370 19.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7790 1.0320 17.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8390 0.2480 17.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4680 -0.1810 18.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3213 0.2988 23.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2193 1.4494 24.4060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6244 1.9132 24.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9918 0.6672 22.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5405 -1.5966 21.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2986 -1.7513 21.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7984 -2.4768 21.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3497 -1.3698 23.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6785 -3.0705 23.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7160 -1.9933 24.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9082 -2.3978 22.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9619 1.0431 22.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9685 2.4268 22.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8032 3.2179 20.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6169 2.6236 18.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2672 1.3826 17.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3284 -0.8203 18.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 27 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 36 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 38 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 40 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 41 1 0 0 0 0 +M END +> +ClC=1C=CC=C(C1)C2CCCN(C2=O)C=3C=NC=C4C=CC=CC34 + +> +Mpro-P0019_0A + +> +PET-UNK-c9c1e0d8-3 + +$$$$ +MAT-POS-90fd5f68-21 + -OEChem-03302316413D + + 44 46 0 0 0 0 0 0 0999 V2000 + 14.0400 -1.3530 21.6460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6920 -0.9010 22.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8850 0.0090 23.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7970 0.3720 24.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5380 -0.1410 24.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4480 -1.4320 22.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3420 -1.0190 23.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9470 -1.3630 22.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4370 -0.2710 21.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1990 0.5490 21.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1030 -0.2420 21.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3750 0.0220 20.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8330 -0.2090 19.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2720 0.2680 17.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1970 1.0260 18.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2200 0.8510 20.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6200 1.3720 19.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5560 2.2940 19.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1300 2.7050 20.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7340 1.2860 21.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7170 2.2080 21.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2240 2.6150 23.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4160 1.9020 23.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6690 3.7670 23.7280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5510 4.7210 23.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3260 4.1270 25.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8623 0.4285 23.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9298 1.0569 25.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6990 0.1455 24.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3331 -2.1658 21.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9703 -2.3192 22.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2775 -1.4509 23.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5529 -0.4348 22.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7138 -0.8240 18.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7303 1.4045 17.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0751 2.6771 18.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3278 3.4247 20.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1686 0.8877 22.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7512 5.5705 23.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4989 4.2256 22.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0663 5.0843 22.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7800 5.0973 25.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2327 4.1976 25.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7070 3.3566 25.7895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 28 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 30 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 17 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 36 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 38 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 26 1 0 0 0 0 + 25 39 1 0 0 0 0 + 25 40 1 0 0 0 0 + 25 41 1 0 0 0 0 + 26 42 1 0 0 0 0 + 26 43 1 0 0 0 0 + 26 44 1 0 0 0 0 +M END +> +CN(C)C(=O)C=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1 + +> +Mpro-P2229_0A + +> +MAT-POS-90fd5f68-21 + +$$$$ +MAT-POS-1bed62cf-3 + -OEChem-03302316413D + + 54 58 0 1 0 0 0 0 0999 V2000 + 9.1230 1.3100 21.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6680 0.2630 21.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6080 -0.4530 21.1860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8090 -0.0140 20.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6740 0.8250 20.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1560 1.1450 21.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0830 1.9780 21.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4710 2.5370 20.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9220 2.2470 19.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0260 1.3810 19.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5460 1.0460 17.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6080 0.2710 17.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2180 -0.2300 18.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4650 -1.7310 21.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5630 -2.5000 21.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6270 -1.9300 22.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1690 -0.5100 22.9550 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.6940 -0.3990 23.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5400 -1.1990 22.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8910 -0.9100 22.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9270 -1.8370 21.2020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4350 0.1200 22.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6060 0.8800 23.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2410 0.6350 23.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3900 1.4830 24.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4750 0.1470 24.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9770 1.5090 24.3510 N 0 3 1 0 0 0 0 0 0 0 0 0 + 8.1820 2.3920 25.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3430 3.4010 24.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3280 3.8790 24.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7500 3.7170 23.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9630 4.5520 22.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6174 0.7234 22.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7053 2.2053 22.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6325 3.2057 20.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4314 2.6828 18.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0454 1.4475 16.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0909 -0.8464 18.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2887 -2.3921 23.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3993 -2.5623 22.2357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1435 -2.0315 21.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4925 0.3325 22.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0274 1.6773 24.3772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4566 1.0751 25.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7787 2.5120 24.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3879 0.1749 24.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6932 -0.4405 25.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9639 1.9212 23.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5066 1.7711 25.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8667 2.9432 25.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6298 3.3666 22.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4956 4.6771 21.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9888 4.0754 22.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8076 5.5368 22.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 33 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 35 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 38 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 26 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 24 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 42 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 43 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 44 1 0 0 0 0 + 25 45 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 46 1 0 0 0 0 + 26 47 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 48 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 49 1 0 0 0 0 + 28 50 1 0 0 0 0 + 29 30 2 0 0 0 0 + 29 31 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 51 1 0 0 0 0 + 32 52 1 0 0 0 0 + 32 53 1 0 0 0 0 + 32 54 1 0 0 0 0 +M CHG 1 27 1 +M END +> +CNC(=O)CN1CC=2C=CC(Cl)=CC2C3(CC(=O)N(C3=O)C=4C=NC=C5C=CC=CC45)C1 + +> +Mpro-P2113_0A + +> +MAT-POS-1bed62cf-3 + +$$$$ +PET-UNK-1901c25b-1 + -OEChem-03302316413D + + 52 55 0 0 0 0 0 0 0999 V2000 + 9.2640 0.9690 21.1230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8990 -0.0640 21.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9000 -0.9770 20.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0420 -0.2460 19.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9090 0.5080 20.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5030 0.6300 21.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4220 1.3910 22.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6970 2.0680 21.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0370 1.9710 19.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1470 1.1860 19.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5580 1.0470 18.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6180 0.3460 17.6600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3290 -0.2710 18.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3780 -0.4420 22.8890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4020 0.3940 23.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8020 -0.0140 23.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0540 -0.9300 22.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7140 -1.2760 21.9840 S 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1150 -0.1670 23.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 0.4280 23.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9600 -1.6250 23.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0680 -1.5280 24.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7970 -2.6300 25.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5460 -2.8570 23.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2710 -3.9650 24.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4060 -3.8700 25.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1960 -4.9570 26.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2540 -5.9330 26.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3170 -4.8520 27.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4514 -1.7762 20.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2434 -1.4194 21.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0569 0.1136 22.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1293 1.4659 23.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8550 2.6782 21.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4557 2.4964 19.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9744 1.5407 17.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1966 -0.8332 18.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2423 1.4356 23.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3001 0.3221 24.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2851 -1.3848 21.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1205 0.0302 23.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0223 1.1587 24.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5834 -0.5856 24.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1079 -2.5351 26.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2197 -2.9492 22.4629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7287 -4.9139 23.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9019 -6.7150 26.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5268 -6.3888 25.2687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1339 -5.4334 26.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2869 -5.8170 27.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6969 -4.0749 27.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3033 -4.5844 26.8481 H 0 0 0 0 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+CN(C)C=1C=CC(=CC1)N(CC=2C=CSC2)C(=O)CC=3C=NC=C4C=CC=CC34 + +> +Mpro-x11790_0A + +> +PET-UNK-1901c25b-1 + +$$$$ +SIM-SYN-f15aaa3a-1 + -OEChem-03302316413D + + 45 47 0 0 0 0 0 0 0999 V2000 + 6.0050 -4.2640 19.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6070 -3.2030 19.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1580 -2.5300 18.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8500 -2.5930 20.8250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6690 -1.3920 20.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9450 -1.7740 21.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6440 -2.3920 23.0090 N 0 3 0 0 0 0 0 0 0 0 0 0 + 7.7380 -3.5530 22.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4790 -3.1870 22.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9000 -2.7820 23.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9340 -1.6600 23.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9020 -0.6490 24.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8520 0.3620 24.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8450 0.3790 23.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8790 -0.6120 22.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9340 -1.6290 22.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6420 -3.5100 25.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1810 -4.7760 25.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8670 -5.5020 26.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0190 -4.9690 27.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4930 -3.7040 27.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8080 -2.9750 25.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9222 -3.1416 17.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7023 -1.5350 18.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2491 -2.4253 18.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9054 -0.9633 20.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1205 -0.6511 21.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5022 -2.4915 21.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5561 -0.8730 21.8579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1847 -1.7073 23.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2626 -4.3555 22.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4583 -3.9072 23.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8924 -2.4626 22.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8775 -4.0917 21.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3404 -3.5533 23.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1293 -0.6508 25.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8182 1.1379 25.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5887 1.1621 23.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6407 -0.5940 21.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9736 -2.4053 21.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8515 -5.1975 24.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2858 -6.4872 26.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7690 -5.5391 28.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8363 -3.2812 27.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4011 -1.9830 25.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 23 1 0 0 0 0 + 3 24 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 14 2 0 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0 0 0 0 0 0 0 0 0 0 0 + 7.2980 -0.5700 21.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6300 -0.0760 20.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0840 -0.2590 18.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5150 0.2720 17.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4520 1.0430 17.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8760 1.3320 19.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4690 0.7330 20.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8710 0.9740 21.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7680 1.7680 21.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7490 2.1680 19.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1960 2.3820 20.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9850 3.2450 20.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6000 3.9660 19.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3510 3.1480 21.7330 O 0 5 0 0 0 0 0 0 0 0 0 0 + 14.0992 0.5035 23.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2917 1.3825 25.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9653 0.6798 24.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2395 -1.8827 21.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9362 -2.0147 22.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3903 -0.8223 23.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8893 -1.3700 21.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9597 -0.8748 18.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9947 1.4797 16.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2964 0.5210 22.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3285 1.9268 22.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3143 2.6476 18.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 26 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 34 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 36 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 24 1 0 0 0 0 +M CHG 1 24 -1 +M END +> +OC(=O)C=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1 + +> +Mpro-P2177_0A + +> +MAT-POS-90fd5f68-38 + +$$$$ +EDG-MED-10fcb19e-1 + -OEChem-03302316413D + + 51 54 0 1 0 0 0 0 0999 V2000 + 6.0900 2.8030 24.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7900 2.2090 24.6670 S 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6830 0.7970 24.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9040 3.0020 25.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0060 2.5690 23.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3680 2.1320 21.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5890 2.5410 20.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9120 2.1810 19.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4760 1.3340 21.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8450 0.9300 20.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0460 1.3720 19.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4420 0.9940 18.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5130 0.2600 17.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2570 -0.1540 18.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9970 0.1280 20.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8200 -0.3070 21.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9620 0.2600 21.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4660 1.2690 21.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6080 -0.4460 22.9140 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.3320 -1.8240 22.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7600 -2.7660 23.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1030 -0.2150 22.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9390 -0.8440 22.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2770 -0.5110 21.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3120 -1.3460 20.8700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8170 0.4520 22.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9990 1.0850 23.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6560 0.7400 23.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9370 1.3450 24.8180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5130 1.4370 24.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9170 0.1010 24.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8999 2.5602 26.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4421 2.8672 26.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8151 4.0757 25.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0183 2.6656 23.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7161 3.1526 21.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2955 2.5167 18.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0709 1.0127 22.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8330 1.3245 17.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1273 -0.7539 18.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5217 -1.1358 21.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4878 -3.7835 23.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8512 -2.6997 23.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2694 -2.5369 24.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5433 -1.5867 21.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8631 0.7105 22.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4029 1.8383 24.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0152 1.7883 25.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3400 2.1593 23.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0488 -0.6144 24.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8441 0.2307 23.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 4 32 1 0 0 0 0 + 4 33 1 0 0 0 0 + 4 34 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 35 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 11 2 0 0 0 0 + 8 37 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 38 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 39 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 40 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 22 1 0 0 0 0 + 19 31 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 42 1 0 0 0 0 + 21 43 1 0 0 0 0 + 21 44 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 28 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 46 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 47 1 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 48 1 0 0 0 0 + 30 49 1 0 0 0 0 + 31 50 1 0 0 0 0 + 31 51 1 0 0 0 0 +M END +> +COC1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC(NS(=O)(=O)C)=CC34 + +> +Mpro-P1661_0A + +> +EDG-MED-10fcb19e-1 + +$$$$ +VIR-GIT-7b3d3065-2 + -OEChem-03302316413D + + 39 40 0 0 0 0 0 0 0999 V2000 + 6.9620 -4.3460 21.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0480 -3.0970 19.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6730 -4.9800 19.6210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5050 -4.2170 20.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2570 -4.8750 29.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8180 -4.4810 28.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7250 -3.3190 27.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8860 -3.4460 22.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2040 -2.8490 23.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6680 -3.9560 24.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7550 -4.8760 23.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4920 -5.4430 22.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9620 -3.4090 25.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8990 -3.9200 26.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9770 -5.1420 27.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5040 -3.5620 26.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8800 -2.8430 25.2890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5825 -3.1337 18.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8202 -2.1317 19.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1377 -3.2082 19.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7620 -4.0577 29.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2730 -5.7841 29.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2905 -5.3463 28.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3379 -4.1898 29.8219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6704 -3.1695 27.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1082 -2.4122 28.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7722 -4.0128 22.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1944 -2.6371 21.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9288 -2.2377 23.8436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3672 -2.2158 22.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5277 -4.5497 24.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4194 -5.7003 24.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8818 -4.3068 23.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3537 -6.0310 22.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8150 -6.0911 21.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3896 -3.0762 27.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4173 -4.1301 26.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0317 -5.3772 28.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5040 -5.9941 27.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 8 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 17 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 15 39 1 0 0 0 0 +M END +> +CC(=O)N1CCC(CC1)C(=O)N2CCCCC2 + +> +Mpro-x1380_0A + +> +VIR-GIT-7b3d3065-2 + +$$$$ +EDJ-MED-37aac4bd-4 + -OEChem-03302316413D + + 43 46 0 1 0 0 0 0 0999 V2000 + 9.3000 1.1990 21.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8430 0.1400 21.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4670 -0.6380 22.7820 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.9680 -0.4510 22.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7540 -1.1070 21.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1220 -1.0070 21.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8670 -1.6230 20.9450 F 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7780 -0.2960 22.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9950 0.3490 23.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5840 1.0730 24.7780 F 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6120 0.2840 23.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9340 0.8890 24.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5610 1.1920 24.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8150 -0.0410 24.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1220 -2.0150 22.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5000 -2.9370 23.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7530 -0.4520 21.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0040 0.0020 19.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8550 0.8150 20.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4010 1.1650 21.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3160 1.9800 21.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6310 2.4790 20.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0280 2.1690 19.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1480 1.3300 19.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6290 1.0030 17.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6920 0.2470 17.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3480 -0.2380 18.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2952 -1.6865 21.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8562 -0.2480 22.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0768 1.5842 25.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5247 1.9529 23.7105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8276 -0.7927 24.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7747 0.2330 23.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1758 -3.9507 23.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5931 -2.9223 23.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0216 -2.6459 24.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4467 -1.2993 21.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9194 0.7826 22.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9896 2.2374 22.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7746 3.1195 20.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4835 2.5668 18.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0948 1.3952 16.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2089 -0.8625 18.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 11 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 27 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 38 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 40 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 41 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 25 42 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 43 1 0 0 0 0 +M END +> +COC1(CCOC=2C(F)=CC(F)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34 + +> +Mpro-P0602_0A + +> +EDJ-MED-37aac4bd-4 + +$$$$ +RAL-THA-2d450e86-12 + -OEChem-03302316413D + + 35 37 0 0 0 0 0 0 0999 V2000 + 14.5360 -1.7700 20.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7650 -1.3490 21.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8140 -0.7840 22.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2460 0.0780 23.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3150 0.7570 23.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9590 0.5670 23.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4500 -0.9990 22.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5130 -0.3140 22.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0370 -0.5290 22.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4950 0.2580 21.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0230 1.2980 20.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3810 -0.2710 20.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5930 0.2490 19.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4890 1.0920 20.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1390 1.4460 21.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0600 2.2460 21.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2790 2.7330 20.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5800 2.4260 19.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6940 1.6020 19.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0590 1.2510 17.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0920 0.4850 17.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8280 0.0000 18.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3019 0.2163 23.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6449 1.4358 24.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2402 1.1105 24.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1196 -1.7014 21.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8665 -1.5992 22.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4906 -0.2244 23.4418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0770 -1.1427 21.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7337 1.0780 22.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8117 2.5023 22.7083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4267 3.3596 20.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9650 2.8137 18.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4545 1.6334 16.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6666 -0.6313 18.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 24 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 22 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 30 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 31 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 32 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 33 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 34 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 35 1 0 0 0 0 +M END +> +O=C(CC=1C=CC=C(C#N)C1)NC=2C=NC=C3C=CC=CC23 + +> +Mpro-P0074_0A + +> +RAL-THA-2d450e86-12 + +$$$$ +EDJ-MED-43f8f7d6-6 + -OEChem-03302316413D + + 54 58 0 1 0 0 0 0 0999 V2000 + 9.0180 1.1330 21.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5460 0.0600 21.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4640 -0.5170 21.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7030 -0.0260 20.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5740 0.8130 20.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0750 1.0720 21.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9990 1.8920 21.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3770 2.5080 20.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8140 2.2860 19.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9110 1.4240 19.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3900 1.1290 17.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4180 0.3320 17.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0450 -0.2220 18.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1310 -0.7080 22.8680 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.6030 -0.3790 23.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0150 0.7520 23.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3630 1.1180 23.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2970 0.3740 23.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5610 -1.1450 22.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8850 -0.7450 22.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0510 -1.6420 21.4120 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3920 -0.2880 24.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7560 1.0770 24.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0410 1.5650 24.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3430 2.6460 24.9440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6480 1.9660 24.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7210 3.3790 24.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8530 4.3460 25.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6920 3.4930 22.9500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8160 4.4250 22.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5410 4.9570 22.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8760 6.3330 22.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2080 5.9390 22.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1693 -1.3904 21.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5529 0.6143 22.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6278 2.0633 22.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5399 3.1687 20.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3192 2.7716 18.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8845 1.5832 17.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8818 -0.8721 18.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0041 -1.7888 22.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6777 1.9868 24.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3365 0.6670 23.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2696 -2.0447 21.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3081 -0.3336 23.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6564 -0.9780 24.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7302 1.5019 24.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5824 2.0444 25.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3012 2.9105 22.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5744 4.0790 21.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5993 4.6166 22.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5253 4.7423 24.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9920 6.1948 22.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4913 6.3188 21.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 35 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 37 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 38 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 39 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 40 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 41 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 42 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 44 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 45 1 0 0 0 0 + 22 46 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 26 1 0 0 0 0 + 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0 0 0 0 0 0 0 0 0 0 0 0 + 13.1170 1.5280 24.6870 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6800 -0.5920 21.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9030 -0.0720 19.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7580 0.7110 20.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3140 0.9410 21.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2390 1.7470 21.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5530 2.3570 20.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9350 2.1590 19.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0420 1.3320 19.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5040 1.1140 17.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5650 0.3770 17.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2330 -0.1960 18.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9448 -0.7185 23.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3350 -1.9981 22.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5606 -2.0857 21.3269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7048 0.2396 23.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6492 0.8649 24.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3381 -1.4261 21.4698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8330 0.4726 22.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9206 1.9105 22.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7089 2.9946 21.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3872 2.6379 18.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9587 1.5767 17.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0927 -0.8001 18.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 23 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 10 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 22 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 31 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 32 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 33 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 34 1 0 0 0 0 +M END +> +FC=1C=C(F)C=C(CC(=O)NC=2C=NC=C3C=CC=CC23)C1 + +> +Mpro-P0075_0A + +> +RAL-THA-2d450e86-16 + +$$$$ +TRY-UNI-2eddb1ff-7 + -OEChem-03302316413D + + 40 42 0 1 0 0 0 0 0999 V2000 + 13.3650 6.8310 22.0800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3830 5.6270 22.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7740 4.3770 21.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9760 4.9240 23.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6420 3.6170 22.7170 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.7580 2.8360 23.5460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4220 1.5760 23.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3970 0.6660 22.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9910 -0.5810 22.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1920 -1.7270 21.7660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6550 -0.9330 22.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0750 1.2440 23.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6840 -0.0150 22.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2190 -0.3740 22.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5370 0.3390 21.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9560 1.4080 20.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4340 -0.2790 20.8840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6760 0.2320 19.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5820 1.0780 20.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1310 1.3970 21.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0310 -0.0200 18.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3810 0.5000 17.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3470 1.3090 17.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9180 1.6170 18.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6884 4.2660 21.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0278 4.2084 20.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4645 5.1906 24.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4873 3.0740 22.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4446 0.9250 22.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3680 -1.9145 21.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3312 1.9621 23.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1273 -1.4599 22.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7225 -0.0902 23.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1416 -1.1348 21.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9515 1.8839 22.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2640 2.0729 21.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8483 0.4667 21.9795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8738 -0.6681 18.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8190 1.7450 16.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0720 2.2724 19.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 25 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 21 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 35 1 0 0 0 0 + 20 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 38 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 39 1 0 0 0 0 + 24 40 1 0 0 0 0 +M END +> +CC=1C=CN=CC1NC(=O)CC=2C=C(Cl)C=C(OC3CC(=O)N3)C2 + +> +Mpro-P0045_0A + +> +TRY-UNI-2eddb1ff-7 + +$$$$ +MAT-POS-a13804f0-3 + -OEChem-03302316413D + + 39 42 0 1 0 0 0 0 0999 V2000 + 13.8500 -1.6330 21.5380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5250 -0.9110 22.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7630 0.0300 23.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0360 0.4030 23.6260 F 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2280 -1.2520 22.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1570 -0.6640 22.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4400 0.2700 23.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7400 0.6310 24.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7250 -1.0280 22.4100 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.9110 -0.9140 23.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0860 0.4590 24.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4700 0.8550 24.5240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2430 -0.0750 21.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5450 1.1190 21.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5660 -0.6710 20.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5810 -0.1570 19.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6260 0.8200 19.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1930 0.9520 21.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1550 1.7790 21.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5060 2.5240 20.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8930 2.4480 19.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9520 1.5920 18.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2880 1.3620 17.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1460 0.4450 17.1210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7420 -0.3000 18.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0413 -1.9801 21.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9427 1.3673 24.8186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6808 -2.0634 22.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8466 -1.0789 23.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2580 -1.6753 24.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6139 1.1945 23.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5769 0.4693 25.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7999 -1.6314 20.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6918 0.3898 21.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8377 1.8522 22.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6869 3.1702 20.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3870 3.0463 18.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8119 1.9765 16.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4062 -1.0808 17.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 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0 0 0 0 0 0 0 0 0 0 0 + 11.4420 -1.1950 22.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0430 0.2410 23.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0270 0.7880 24.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7040 0.3740 23.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6200 0.9870 24.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2760 0.7780 24.1490 N 0 3 2 0 0 0 0 0 0 0 0 0 + 7.2100 1.3260 24.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7300 2.7080 24.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9640 3.3350 25.2920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1500 3.1810 23.3920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5950 4.3790 22.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4060 -0.6110 22.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9560 -0.9460 22.5800 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0770 -0.6270 23.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4620 -0.0500 21.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6890 1.1630 21.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6940 -0.6790 20.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7130 -0.1890 19.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7280 0.7750 20.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3140 0.9520 21.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2460 1.7470 21.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5520 2.4250 20.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9180 2.3030 19.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0000 1.4630 19.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2980 1.1580 17.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1890 0.2570 17.2900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8560 -0.3930 18.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2318 -1.9883 21.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0598 0.5869 23.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2608 1.5472 24.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6610 0.5289 25.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8041 2.0682 24.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2517 1.2913 23.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3531 0.6375 24.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5799 1.3890 26.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8764 2.6918 22.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0965 4.5717 21.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5176 4.2378 22.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7502 5.2351 23.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8564 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0 0 0 0 0 0 0 + 8.9970 -1.1560 22.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3950 -0.2110 21.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9310 0.8580 21.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2620 -0.6580 21.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5690 -0.0920 19.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9490 -0.2520 18.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3250 0.3020 17.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2710 1.0710 17.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4300 0.7270 20.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7690 1.3360 19.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6390 2.1490 19.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1630 2.3240 20.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9090 0.9420 21.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7800 1.7050 21.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1580 1.8120 23.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1930 2.5500 23.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6770 1.0440 24.0320 O 0 5 0 0 0 0 0 0 0 0 0 0 + 14.0233 0.5082 23.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1518 1.3543 25.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8655 0.5419 24.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3114 -2.0753 21.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9917 -2.1750 22.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3822 -1.1277 23.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8662 -1.4898 21.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8118 -0.8694 18.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7641 1.5233 17.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1461 2.6382 18.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2973 2.9493 20.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4063 0.4996 22.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 26 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 17 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 34 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 36 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 24 1 0 0 0 0 +M CHG 1 24 -1 +M END +> +OC(=O)C=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1 + +> +Mpro-P2183_0A + +> +MAT-POS-90fd5f68-37 + +$$$$ +AAR-POS-d2a4d1df-8 + -OEChem-03302316413D + + 27 28 0 1 0 0 0 0 0999 V2000 + 9.4450 -5.4560 26.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2070 -4.0760 25.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0750 -2.0990 24.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1440 -1.0920 22.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6120 0.2730 23.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9340 1.1730 23.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9590 0.4200 22.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6330 -0.8470 22.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4050 -1.5010 22.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6190 -1.5690 21.5760 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6430 -3.0010 26.2950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5570 -1.8210 25.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2680 -0.5240 22.8710 N 0 3 1 0 0 0 0 0 0 0 0 0 + 9.5940 -3.6570 24.0980 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4846 -5.8806 26.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9063 -6.1234 25.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1149 -5.3528 27.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9273 -1.6284 22.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3797 -0.3182 23.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8516 -0.3146 24.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7735 0.9507 24.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6364 1.8895 22.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2822 1.7210 24.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9840 0.7114 23.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0702 -2.0299 21.5145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5800 -2.2283 23.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1717 0.0626 22.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 15 1 0 0 0 0 + 1 16 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 11 2 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 12 2 0 0 0 0 + 3 14 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 18 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 7 1 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18.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6510 -0.4090 22.8280 C 0 0 2 0 0 0 0 0 0 0 0 0 + 9.0980 0.3300 24.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6510 1.7360 24.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0860 1.7400 24.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1680 -0.1370 22.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7690 0.9330 23.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1210 1.2090 23.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9060 0.4170 22.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9850 -0.9410 21.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3310 -0.6430 21.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3080 -1.5890 20.7460 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4260 -1.9430 22.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2950 -2.4070 23.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2020 -1.8540 23.7680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5070 -3.5040 24.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3350 -4.2830 24.9800 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.4790 -4.8230 26.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8530 -5.4390 26.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9580 -4.4590 26.3220 C 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 + 8.2290 3.7190 25.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6630 3.6510 22.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8780 4.9730 23.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9930 5.4040 21.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4030 4.9850 23.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6760 6.0270 23.5820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5730 6.7640 22.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2420 1.0730 23.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6070 1.3620 23.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4800 0.4940 22.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9850 -0.6610 22.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0840 -1.7540 21.5370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6370 -0.9720 22.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7450 -0.0980 23.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2550 -0.3850 22.9810 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.5760 0.2580 24.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6550 0.2160 21.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0800 1.2600 21.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5850 -0.4460 21.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7860 -0.0560 20.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6710 0.8030 20.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1540 1.0710 21.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0880 1.9100 21.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4930 2.5320 20.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9560 2.3080 19.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0440 1.4300 19.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5400 1.1240 17.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5460 0.2910 17.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1400 -0.2770 18.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6812 3.8722 22.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1642 2.9816 22.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9663 6.4602 21.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8708 4.7624 21.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9456 5.7354 23.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8502 4.0376 23.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0984 7.5237 23.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3067 6.0756 22.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0014 7.2575 21.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9838 2.2727 23.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5352 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0 0 0 0 0 0 0 0 + 8.3930 -1.9670 21.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6270 0.2120 23.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2720 -1.4810 22.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7590 -3.2010 20.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2090 -1.1410 23.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3830 -0.1260 24.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5320 -3.8470 23.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3610 -4.6720 25.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5540 -2.7850 18.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5650 -3.3300 22.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2200 -5.4080 25.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5940 -3.5210 24.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6670 -1.2740 21.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6960 -3.7690 19.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8450 -1.8000 23.0060 C 0 0 2 0 0 0 0 0 0 0 0 0 + 11.5840 0.5530 24.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6770 -3.0920 23.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4225 -5.5962 24.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2520 -2.3545 20.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1250 -0.9689 21.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5578 0.7567 23.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1457 -2.2749 21.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5738 0.1350 24.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0754 -4.9908 26.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0140 -3.0793 17.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6913 -1.6936 18.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5369 -3.2784 18.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9993 -2.4920 22.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8712 -4.1392 22.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0334 -6.2992 25.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4952 -2.9507 24.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4737 -1.6221 22.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3536 -2.0965 20.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0299 -0.4331 20.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1265 -1.0977 23.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7086 1.3480 24.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 5 2 0 0 0 0 + 2 6 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 10 2 0 0 0 0 + 3 14 1 0 0 0 0 + 3 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0 0 0 0 0 0 + 8.7860 -1.5490 22.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0070 -1.6480 21.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1840 -1.7790 22.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1790 -1.8170 23.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 -1.8760 24.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7110 -2.1180 23.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4310 -3.0040 25.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6900 -0.5480 25.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9520 -1.7410 24.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7690 -1.6060 23.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1540 0.0200 21.4770 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.2280 1.0720 21.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1360 1.3060 21.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0680 1.7050 22.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0770 2.6020 23.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3090 1.8510 23.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5090 0.2740 20.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3600 1.0440 20.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6480 0.1780 17.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8660 1.3810 18.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5410 0.9260 17.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1030 -0.1380 18.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3933 -3.7644 21.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7765 -4.3615 22.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6346 -5.6162 20.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1590 -4.6859 20.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7758 -4.0888 19.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0350 -1.6224 20.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1226 -1.8530 22.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6138 -2.1512 24.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5981 -3.0749 23.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8030 -1.3017 23.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3745 -3.0254 26.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5939 -2.8260 26.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2871 -3.9681 25.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6240 -0.5902 26.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7501 0.2698 24.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8443 -0.3691 26.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9225 -1.7881 25.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8296 -1.5447 24.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3516 0.2328 22.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2229 1.5585 23.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3596 3.3370 22.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6523 3.1251 24.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0449 2.5586 24.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0370 1.1169 24.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7444 1.3289 23.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8503 1.3809 20.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9756 1.9842 18.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1558 1.1872 16.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9887 -0.7527 19.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 28 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 30 1 0 0 0 0 + 4 31 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 16 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 15 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 34 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 13 1 0 0 0 0 + 11 35 1 0 0 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0 0 0 0 0 0 0 0 0 + 11.9890 0.7240 23.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6620 0.3580 23.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5690 0.9770 24.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2200 0.6500 24.1250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0910 1.2690 24.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0480 0.6100 24.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2190 2.5230 25.2810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3850 -0.6160 22.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9500 -1.0050 22.4980 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0860 -0.7540 23.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4470 -0.1440 21.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9880 0.9210 21.0260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3440 -0.6280 20.7150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5960 -0.0140 19.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4950 0.8210 20.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0670 1.0200 21.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0080 1.8360 21.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3190 2.4860 20.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6930 2.3260 19.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7900 1.4950 19.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2260 1.2940 17.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2420 0.5150 17.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8980 -0.1150 18.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2347 -1.9875 21.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0467 0.4450 23.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2101 1.4726 24.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6717 0.6078 25.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6914 2.0701 24.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4584 2.9633 25.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0752 3.0198 25.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8993 -2.0680 22.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4214 -1.4014 24.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0339 -0.9737 23.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0249 -1.5262 21.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5853 0.5197 22.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7033 1.9773 22.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4810 3.1227 20.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1478 2.8375 18.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6961 1.8089 16.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7249 -0.7506 18.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 29 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 31 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 14 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 27 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 39 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 41 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 42 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 25 43 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 44 1 0 0 0 0 +M END +> +NC(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1 + +> +Mpro-P0851_0A + +> +MAT-POS-dd3ad2b5-3 + +$$$$ +MIC-UNK-08cd9c58-1 + -OEChem-03302316413D + + 33 35 0 0 0 0 0 0 0999 V2000 + 8.9120 0.8090 21.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3560 -0.2410 21.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8570 -1.0950 22.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3120 -0.8020 22.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6770 0.1510 23.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0080 0.4960 23.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9970 -0.1080 23.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3080 -1.4360 22.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6270 -1.0760 22.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8520 -1.8540 21.2670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2490 -0.7000 20.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5450 -0.0820 19.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3790 0.6810 20.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8510 0.8160 21.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7360 1.5750 21.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1420 2.2020 20.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5900 2.1230 19.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7180 1.3640 18.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3080 1.2240 17.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3910 0.5240 17.3730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9910 -0.1180 18.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2594 -0.8792 23.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7487 -2.1568 22.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9156 0.6298 24.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2755 1.2382 24.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0333 0.1720 23.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0493 -2.2080 21.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8858 -1.5711 21.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3282 0.3202 22.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3211 1.6877 22.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2559 2.7928 20.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8226 1.7386 16.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8740 -0.6988 18.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 31 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 32 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 33 1 0 0 0 0 +M END +> +ClC=1C=CC=C(CC(=O)NC=2C=NC=C3N=CC=CC23)C1 + +> +Mpro-x11548_0A + +> +MIC-UNK-08cd9c58-1 + +$$$$ +JAN-GHE-83b26c96-11 + -OEChem-03302316413D + + 34 35 0 0 0 0 0 0 0999 V2000 + 8.6970 0.5120 21.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9650 -0.4640 21.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1590 -1.3800 22.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6090 -1.2970 23.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5770 -1.8000 22.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9000 -1.4350 22.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0170 -0.4920 24.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3430 -0.1400 24.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3010 -0.5810 23.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7190 -0.1000 23.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9110 -0.7990 20.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3980 -0.0170 19.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3010 0.8220 19.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7530 1.0600 21.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7740 1.4920 18.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3710 1.3540 17.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4490 0.5930 17.4180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9430 -0.0860 18.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5288 -1.0489 23.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8967 -2.4136 22.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2933 -2.4862 21.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6345 -1.8221 21.6893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2886 -0.1358 24.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6379 0.4896 25.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1399 -0.3729 24.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3143 -0.5676 22.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7430 0.9935 23.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4560 -1.6670 20.9732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5361 1.5013 21.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 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+ 39 40 0 0 0 0 0 0 0999 V2000 + 6.0480 -4.6560 20.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7310 -3.6650 20.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1200 -2.7280 19.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1500 -3.3360 21.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8980 -4.2190 22.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0860 -3.4990 23.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8700 -2.1110 21.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1050 -1.3300 22.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8250 -2.2290 24.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0460 -1.4890 25.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8220 -1.4070 25.1680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8070 -0.9300 26.1640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3720 -0.1320 27.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8380 1.1730 27.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6020 1.9470 28.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8720 1.4160 29.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6570 2.0940 30.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2010 3.4120 30.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3130 0.1310 29.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5740 -0.6380 28.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6986 -3.0973 18.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7275 -1.7217 19.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2163 -2.6849 19.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3395 -5.1028 22.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8600 -4.5365 23.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1022 -3.2250 23.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9512 -4.1653 24.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8618 -2.3826 22.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9878 -1.4758 20.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7074 -0.4668 23.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1508 -0.9767 22.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7912 -2.5304 24.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7909 -1.0989 26.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4266 1.5869 26.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9415 3.8281 31.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2953 3.3676 30.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7846 4.0538 29.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7031 -0.2431 30.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1576 -1.6311 28.1792 H 0 0 0 0 0 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29.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6280 3.7020 30.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4040 1.4270 29.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8590 0.3840 29.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7750 -0.1770 24.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0660 -0.4520 25.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7250 -2.7630 24.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4990 -2.4350 23.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8410 -1.4930 25.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4290 -0.2470 26.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0740 0.5030 28.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8220 1.6660 28.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4820 -1.3770 23.7480 N 0 3 0 0 0 0 0 0 0 0 0 0 + 10.1200 -1.5640 25.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0090 -2.3770 25.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5030 -0.5450 27.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0053 -0.3118 22.7640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8150 -2.0242 22.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6160 -0.7934 21.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9371 3.5841 29.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3561 4.5266 30.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6654 4.0639 30.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4912 3.3315 31.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4540 1.3283 30.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2702 -0.5152 28.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0376 0.1121 23.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4964 0.6413 24.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8123 -0.7061 26.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5173 0.4506 25.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9290 -3.4810 24.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4100 -3.2128 25.5048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0225 -3.3393 23.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7945 -2.1018 22.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3261 0.2068 27.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9654 0.4665 25.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7693 1.7717 28.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0961 -1.6707 24.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 19 1 0 0 0 0 + 1 20 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 14 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 4 1 0 0 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5.8320 4.9150 23.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4610 2.9740 23.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5610 2.1440 24.7130 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3150 1.4910 24.9670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0670 3.0720 25.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6800 0.9800 24.5300 N 0 0 3 0 0 0 0 0 0 0 0 0 + 10.0730 1.2510 24.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3730 -0.4230 24.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1450 -0.7980 22.9340 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.6170 -0.4550 23.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0240 0.5810 23.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3600 0.9790 23.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2890 0.3560 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5680 -1.1090 22.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8850 -0.6930 22.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0650 -1.5290 21.3620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5880 -0.0600 21.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1450 0.9310 21.2380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4360 -0.5740 21.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7000 -0.1030 20.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5340 0.6990 20.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9630 0.9150 21.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8650 1.7130 21.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2870 2.3430 20.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7880 2.1520 19.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9140 1.3170 19.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4580 1.0540 17.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5140 0.2810 17.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1140 -0.2670 18.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7871 5.4755 21.0722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6854 4.0729 21.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5828 6.7949 22.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2435 5.6194 22.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1191 5.5225 24.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1553 4.1097 24.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7512 2.3981 22.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4637 2.9150 22.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2471 2.3370 24.8903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2557 0.8650 25.9197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6799 -1.0762 25.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2930 -0.5362 24.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0466 -1.8808 22.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6742 1.7882 24.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3168 0.6875 23.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2761 -1.9361 21.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0662 -1.3756 21.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4030 0.4415 22.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4422 1.8555 22.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4339 2.9896 20.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3219 2.6417 18.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9825 1.5121 17.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9838 -0.8821 18.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 35 1 0 0 0 0 + 4 36 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 37 1 0 0 0 0 + 5 38 1 0 0 0 0 + 6 39 1 0 0 0 0 + 6 40 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 41 1 0 0 0 0 + 7 42 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 2 0 0 0 0 + 8 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 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0 0 0 0 + 7.1200 0.1240 21.3940 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5560 0.2520 20.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2820 0.0020 18.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8890 0.3840 17.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7290 1.0400 17.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9260 1.3190 18.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3210 0.9150 19.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4650 1.2250 21.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6380 -0.4030 23.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7370 -1.4880 23.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4690 -2.5740 22.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6020 -2.1460 24.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1230 -0.8460 23.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4680 0.2610 23.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6950 0.8850 23.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6000 0.4040 22.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2830 -0.7030 22.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0530 -1.3230 22.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4572 0.0259 22.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2168 -0.5316 19.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4027 1.3695 16.6506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9947 1.8485 18.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5682 1.7752 20.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1640 0.2862 21.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0378 1.8399 21.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9201 0.4501 23.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6907 -0.8305 23.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2364 -3.3583 22.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4759 -3.0146 22.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5026 -2.1264 21.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3758 -2.9193 24.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7258 -1.3841 25.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6072 -2.6066 24.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7720 0.6373 24.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9433 1.7504 24.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5537 0.8939 22.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9960 -1.0893 21.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8123 -2.1856 21.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 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19.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2810 0.3850 23.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7930 1.0260 21.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7610 -0.6330 23.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8650 1.4420 18.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1440 -0.3430 21.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0270 -0.7490 20.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8740 0.5560 21.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4580 -0.0830 19.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4030 -1.0420 22.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9790 -0.2190 18.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1460 0.8710 24.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9040 -1.1410 22.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4550 1.2540 17.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8400 -1.5310 22.1970 I 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0217 0.7313 24.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2541 0.7962 24.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9793 1.7628 21.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3992 0.0832 21.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5803 1.4120 21.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0154 2.1013 18.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5725 -1.5736 21.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6314 -0.7529 23.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3773 -2.1316 22.6326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8124 -0.8896 18.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2339 1.6522 25.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8223 -1.9343 21.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0540 1.7931 16.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 15 2 0 0 0 0 + 1 19 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 17 2 0 0 0 0 + 3 5 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 2 0 0 0 0 + 4 12 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 16 2 0 0 0 0 + 8 17 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 2 0 0 0 0 + 9 13 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 25 1 0 0 0 0 + 12 14 2 0 0 0 0 + 13 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 29 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 31 1 0 0 0 0 +M END +> +CC=1C=CN=CC1NC(=O)CC=2C=CC=C(I)C2 + 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-4.5670 23.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1060 -4.5150 24.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8800 -3.5810 23.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3170 -2.7040 22.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7120 -5.3950 25.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3010 -4.8740 26.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0760 -5.5020 27.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1330 -6.0290 27.4470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5205 -2.0522 20.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9075 -1.2110 20.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7481 0.5627 21.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2568 1.6271 19.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8895 1.5783 17.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3581 -0.5094 18.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5867 -0.1022 23.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5770 1.7003 26.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1116 1.3643 25.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2100 0.0206 25.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8597 1.5068 24.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4536 -0.1720 24.4413 H 0 0 0 0 0 0 0 0 0 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43 46 0 1 0 0 0 0 0999 V2000 + 14.1300 -1.5250 21.3280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9050 -0.7750 22.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5950 -1.1710 22.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2680 0.2060 23.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2920 0.7920 24.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9560 0.4050 23.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9490 0.9330 24.6990 N 0 0 3 0 0 0 0 0 0 0 0 0 + 10.2860 1.8590 25.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6000 -0.5700 22.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1500 -0.9510 22.7130 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.3280 -0.7400 24.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5220 0.6760 24.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5960 -0.1040 21.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1520 0.9220 21.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4540 -0.5740 21.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7320 -0.0300 19.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6300 0.8300 20.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1560 1.0880 21.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1050 1.9350 21.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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28.3296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9742 -0.7491 27.2672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5206 -1.1674 28.0798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 11 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 28 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 31 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 32 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 33 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 34 1 0 0 0 0 + 21 35 1 0 0 0 0 + 22 36 1 0 0 0 0 + 22 37 1 0 0 0 0 + 22 38 1 0 0 0 0 +M END +> +CCOC1=C(CN2C(=O)C(O)C3=C2C=CC(Br)=C3)C=CC=C1 + +> +Mpro-x11258_0A + +> +LOR-NOR-30067bb9-6 + +$$$$ +MAT-POS-78e1d523-1 + -OEChem-03302316413D + + 39 42 0 1 0 0 0 0 0999 V2000 + 9.0960 1.1310 21.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6090 0.0550 21.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1960 -0.7610 22.5650 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.3910 -0.5750 23.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4180 0.8760 24.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0800 1.4380 24.7420 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6670 -0.4470 22.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1170 0.5500 23.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4740 0.8650 23.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3920 0.1830 22.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6110 -1.1400 22.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9470 -0.8050 22.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0830 -1.5910 21.0250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5260 -0.5070 20.8180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7530 0.0050 19.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6250 0.8310 20.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1670 1.0890 21.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1010 1.9160 21.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4410 2.5210 20.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8410 2.3010 19.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9400 1.4520 18.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4110 1.2000 17.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4460 0.4240 17.3790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0870 -0.1530 18.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1205 -1.8221 22.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3484 -0.8764 23.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8251 -1.2074 24.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0320 1.5076 23.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7712 0.9803 25.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8079 1.6425 24.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4435 0.4226 22.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2966 -1.9408 21.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2389 -1.3936 21.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6670 0.6260 22.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7700 2.0997 22.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6022 3.1727 20.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3149 2.7784 18.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8932 1.6707 16.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9273 -0.7899 18.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 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0 0 0 0 0 0 + 7.4020 -0.4580 21.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6960 0.0510 19.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2530 -0.0360 18.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7460 0.5810 17.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6280 1.2910 17.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9750 1.4080 18.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5200 0.7770 20.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1360 -0.7650 22.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5870 -0.6060 22.7830 N 0 3 2 0 0 0 0 0 0 0 0 0 + 11.2530 -1.9140 22.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7530 -1.7600 22.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3200 -0.9030 23.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5500 0.4070 23.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0450 0.1650 23.9600 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.2420 1.4300 24.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7120 2.7310 23.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7790 3.7750 24.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6450 5.3420 24.3000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2620 6.0240 25.4980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8630 5.7190 23.6540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3410 5.4990 23.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9836 -1.2203 21.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1426 -0.6346 18.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2103 1.8022 16.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0618 1.9784 19.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0375 0.8475 21.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6711 -0.3723 23.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8952 -1.8332 22.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8749 -0.0938 21.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0339 -2.4741 23.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8677 -2.4698 21.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2214 -2.7546 22.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9776 -1.2831 21.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2661 -1.4699 24.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3706 -0.6699 23.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8877 0.9036 24.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7564 1.0567 23.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9059 -0.4966 24.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2074 1.2574 23.9485 H 0 0 0 0 0 0 0 0 0 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20.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8310 0.4340 20.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6410 0.8440 18.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6200 0.2720 18.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3940 -0.4660 18.8150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0080 0.8790 21.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9830 1.7620 20.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7800 2.1760 19.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5980 1.7150 18.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6546 -0.7273 23.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1313 -2.0561 22.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2834 0.8574 24.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6261 1.5849 24.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3447 0.5750 23.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3802 -2.0314 21.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3557 -1.8279 21.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1605 0.5484 22.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3357 2.1324 21.6661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9777 2.8628 19.3412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4290 2.0255 17.5215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 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12.6350 -0.1370 24.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7670 2.1000 19.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0910 1.4680 20.9740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1120 -1.8690 25.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9260 -4.3520 27.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7220 0.9650 18.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0370 -1.0430 23.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4620 -2.3310 23.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2350 -3.3720 24.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2790 -0.7590 22.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8470 0.0370 23.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2300 1.0270 20.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5840 1.7130 18.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5890 0.8560 23.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6270 -1.0770 24.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0870 1.7610 20.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8880 0.3950 21.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9720 -6.2400 28.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4530 0.0650 22.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1670 -3.5060 27.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3260 -0.8270 24.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5960 -3.1430 25.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9960 -0.6610 20.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0310 0.6370 19.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6720 0.4050 17.7630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1610 -5.0048 25.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5636 -6.3817 27.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9707 -5.4975 28.8448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4702 0.4141 25.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8724 2.6708 19.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5677 -1.6927 26.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9723 -2.5174 22.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5559 -4.3706 23.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8357 -0.7675 21.3002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4859 0.7693 21.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3403 1.9873 17.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3435 1.2830 24.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7695 1.6694 22.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3268 -1.3613 25.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4366 2.0738 21.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2350 -7.1911 29.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5982 -5.5333 29.5055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1911 -6.4175 27.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9401 0.1568 24.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3418 -1.1014 21.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6341 -1.4458 20.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 27 1 0 0 0 0 + 2 31 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 30 2 0 0 0 0 + 4 28 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 32 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 20 2 0 0 0 0 + 6 34 1 0 0 0 0 + 7 18 2 0 0 0 0 + 7 21 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 22 2 0 0 0 0 + 9 26 2 0 0 0 0 + 9 27 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 25 2 0 0 0 0 + 11 18 1 0 0 0 0 + 11 29 2 0 0 0 0 + 11 30 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 24 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 27 2 0 0 0 0 + 14 38 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 39 1 0 0 0 0 + 16 19 1 0 0 0 0 + 17 21 2 0 0 0 0 + 17 29 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 24 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 44 1 0 0 0 0 + 21 45 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 28 1 0 0 0 0 + 23 46 1 0 0 0 0 + 23 47 1 0 0 0 0 + 23 48 1 0 0 0 0 + 26 49 1 0 0 0 0 + 28 50 1 0 0 0 0 + 28 51 1 0 0 0 0 +M END +> +CCC(=O)NC=1C=CC(=CC1)N(CC=2C=CSC2)C(=O)CN3N=NC=4C=CC=CC34 + +> +Mpro-x10871_0A + +> +ALP-POS-c59291d4-2 + +$$$$ +MIC-UNK-66895286-1 + -OEChem-03302316413D + + 26 27 0 0 0 0 0 0 0999 V2000 + 9.3540 0.8930 20.8550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6500 0.0240 21.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1200 -0.8120 22.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5920 -0.5690 22.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0280 0.4040 23.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3710 0.7430 23.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3010 0.0980 22.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5310 -1.2370 21.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8640 -0.8990 22.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0280 -1.8200 21.1760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3450 -0.1530 21.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8280 0.1540 19.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5280 0.2080 19.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5210 0.4560 18.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7720 0.5270 17.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5710 0.3360 18.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5570 -0.5297 23.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9529 -1.8771 22.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3130 0.9028 24.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6925 1.5114 24.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3455 0.3696 22.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2178 -2.0175 21.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7177 -0.5238 21.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6599 0.0746 19.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6910 0.5743 17.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6498 0.3229 18.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 20 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 24 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 26 1 0 0 0 0 +M END +> +ClC=1C=CC=C(CC(=O)NC=2C=NNC2)C1 + +> +Mpro-x11532_0A + +> +MIC-UNK-66895286-1 + +$$$$ +EDG-MED-971238d3-4 + -OEChem-03302316413D + + 42 45 0 1 0 0 0 0 0999 V2000 + 10.6630 1.2720 24.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2380 1.1360 21.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3750 -0.6150 22.8810 C 0 0 1 0 0 0 0 0 0 0 0 0 + 4.1520 1.9520 21.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5080 2.4820 20.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9440 2.1910 19.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1510 -1.6130 21.0380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0580 1.3430 19.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5680 1.0240 17.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2750 -0.2090 18.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3550 1.0810 21.1630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8940 0.0150 20.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7890 0.1060 21.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0480 -2.0500 22.8340 N 0 3 0 0 0 0 0 0 0 0 0 0 + 7.6320 -0.4230 21.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7310 0.8100 20.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8780 -0.3680 22.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7460 -1.0770 22.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0860 -0.7470 22.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6010 0.2590 22.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7600 0.9360 23.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4130 0.6140 23.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2430 1.3430 24.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6360 0.2690 17.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6600 -0.0070 24.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7275 0.7339 22.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7923 2.1860 22.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6548 3.1301 20.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4326 2.6130 18.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0527 1.4221 17.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1530 -0.8146 18.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7683 -2.5717 23.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1763 -2.2085 23.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9770 -2.3445 21.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2637 -1.2053 21.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3738 -1.8779 21.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6491 0.5141 22.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1495 1.7090 24.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7288 1.7205 25.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0779 2.0371 23.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7741 -0.6890 24.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5916 0.1148 23.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 22 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 16 1 0 0 0 0 + 2 26 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 28 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 16 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 24 2 0 0 0 0 + 10 31 1 0 0 0 0 + 11 13 2 0 0 0 0 + 12 15 1 0 0 0 0 + 12 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0 0 0 0 0 0 + 6.2140 -0.3000 21.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1960 0.2740 22.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5530 -1.6340 21.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1110 -2.6140 22.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5750 -2.4090 23.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9410 -1.7690 23.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3490 -1.1360 24.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5670 -0.4840 24.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0190 0.2230 25.8230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2100 0.2240 27.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7860 -1.7510 22.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0180 -1.1260 22.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4180 -0.4880 23.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6270 0.1270 23.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5690 0.0920 22.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9832 -1.7282 17.9013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8539 -3.7010 19.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8146 -5.1392 20.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5817 1.5471 20.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8523 1.3183 22.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5127 -0.3148 23.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2100 0.2366 23.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8557 -1.7591 23.9609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6185 -3.3853 23.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7085 -1.1535 25.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6983 0.8294 27.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2229 0.6509 26.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0879 -0.8077 27.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4729 -2.2365 21.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6640 -1.1334 21.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4840 0.6248 23.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8147 -0.9535 22.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1345 0.5775 21.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 12 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 13 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 29 1 0 0 0 0 + 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23.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3670 -4.8080 23.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9670 -5.8770 23.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0870 -4.6830 23.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2190 -5.8310 22.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2198 -1.4404 20.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3079 0.7182 22.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3471 2.0396 22.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9117 2.9833 21.2320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4437 2.6396 18.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8811 1.5569 17.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9153 -1.0253 18.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5436 -1.6812 21.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7817 0.7472 22.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2626 1.9188 24.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8730 1.7482 25.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9295 2.0778 23.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2264 -0.6251 24.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8064 -0.0318 23.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5295 -2.4054 21.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 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1.3960 19.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6130 1.0250 18.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7110 0.2990 17.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4200 -0.1110 18.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6760 -0.3820 22.9120 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.1840 -0.2150 22.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9980 -0.9790 22.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3480 -0.7010 22.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3280 -1.6340 20.9490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0080 0.0490 24.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3600 1.4590 24.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8940 1.6370 24.9850 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2260 3.0270 24.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0160 0.9560 26.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8030 0.7660 23.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1600 1.0410 23.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9350 0.3100 22.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5919 -1.1217 21.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6987 0.6278 22.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3238 2.2587 22.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4729 1.2212 22.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1400 2.6397 22.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7972 3.3202 20.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5197 3.7966 20.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0454 1.4887 19.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8206 2.9080 18.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0308 1.3444 17.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3028 -0.7089 18.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4786 -1.4579 22.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5720 -1.7875 21.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9161 -0.0564 24.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3757 -0.5738 25.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9691 2.1600 23.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6067 1.8205 24.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9863 0.5287 22.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 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0.9540 23.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0540 1.8170 24.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8450 1.2610 25.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8690 0.8970 23.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8140 -0.8230 22.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0530 0.0290 22.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5350 -0.0010 22.9100 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.9470 0.3190 21.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2780 1.3120 20.9120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9560 -0.5450 21.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7750 -1.8790 21.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6360 -2.4450 22.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5330 -2.6170 20.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8620 -3.9110 20.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1210 -0.0420 19.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4630 -0.2230 18.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7950 0.3190 17.5800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7630 1.1040 17.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3120 1.3930 19.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0020 0.7860 20.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1880 2.2110 19.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7570 2.4040 20.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4110 1.7980 21.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5060 1.0080 21.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9215 0.2904 22.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6006 1.7590 24.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0936 0.3566 25.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3781 2.0017 25.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0191 0.3578 24.4197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5081 1.8181 23.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3312 -1.5774 21.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2412 -1.0346 23.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9192 -2.8587 21.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9635 -1.9615 20.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9290 -4.4039 19.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4695 -3.6827 19.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4252 -4.5799 20.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3214 -0.8394 18.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2316 1.5525 17.0346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6668 2.6867 18.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8996 3.0336 20.9028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0505 1.9527 22.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0005 0.5463 22.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 30 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 31 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 35 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 24 28 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 44 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 45 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 46 1 0 0 0 0 + 28 47 1 0 0 0 0 +M END +> +CCC(=O)N(C(=O)C1CCOC2=C1C=C(Cl)C=C2)C1=C2C=CC=CC2=CN=C1 + +> +Mpro-P0041_0A + +> +MAT-POS-090737b9-1 + +$$$$ +DUN-NEW-d8381160-1 + -OEChem-03302316413D + + 41 43 0 1 0 0 0 0 0999 V2000 + 22.0140 4.7310 26.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 + 22.8470 4.6000 25.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.7780 5.2540 24.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 24.0110 3.6450 25.3180 C 0 0 1 0 0 0 0 0 0 0 0 0 + 24.4020 3.3830 26.7970 C 0 0 2 0 0 0 0 0 0 0 0 0 + 25.2780 4.4380 27.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.0150 5.3170 26.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7440 6.3380 27.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.7560 6.4870 28.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 26.0440 5.6110 29.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.3140 4.5880 28.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.0630 2.0130 26.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.0630 1.2920 25.8710 N 0 3 1 0 0 0 0 0 0 0 0 0 + 23.6510 2.2430 24.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.5070 0.0030 25.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.3070 -0.8130 24.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.3620 -1.2000 25.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1960 -1.7770 25.5630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 20.9390 -1.9890 24.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.8200 -1.6620 23.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.0200 -1.0720 23.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0240 5.8887 23.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.4798 5.1139 23.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.8849 4.0213 24.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.4806 3.2776 27.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.0187 5.2018 25.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.3053 7.0202 26.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.3216 7.2879 29.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.0557 5.7231 30.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.7670 3.8998 29.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.0265 2.0785 26.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.2135 1.5419 27.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.2719 1.1216 26.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.1807 2.0246 23.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.5660 2.1707 24.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.1492 0.1729 24.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.0746 -0.5392 26.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.5833 -1.0230 26.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.9946 -2.4387 24.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5760 -1.8634 22.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.7326 -0.8135 22.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 39 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 40 1 0 0 0 0 + 21 41 1 0 0 0 0 +M CHG 1 13 1 +M END +> +NC(=O)[C@@H]1CN(Cc2cccnc2)C[C@H]1c1ccccc1 + +> +Mpro-x2929_0A + +> +DUN-NEW-d8381160-1 + +$$$$ +PET-UNK-c9c1e0d8-3 + -OEChem-03302316413D + + 41 44 0 1 0 0 0 0 0999 V2000 + 9.1160 1.0010 21.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7140 0.0000 21.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3960 -0.5200 22.8820 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.8940 -0.2550 22.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4570 0.7060 23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8190 0.9550 23.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6450 0.2330 22.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7210 -0.9710 21.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0810 -0.7260 21.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1110 -1.6880 20.9740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6180 -0.6770 21.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0000 -1.8730 21.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5120 -2.1450 23.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0240 -1.9600 23.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8740 -0.1120 20.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7400 0.7300 20.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2290 1.0850 21.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1250 1.8810 21.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4850 2.3760 20.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9560 2.0900 19.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0970 1.2680 19.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6510 0.9600 17.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7210 0.1920 17.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2940 -0.3310 18.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0054 0.0975 23.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8256 1.2647 24.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2392 1.7163 24.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7090 0.4171 22.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3032 -1.7140 21.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9116 -1.7210 21.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2214 -2.7471 21.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0331 -1.4465 23.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2619 -3.1782 23.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3763 -2.1818 24.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5032 -2.6483 22.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7202 0.7205 22.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7463 2.1277 22.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6059 2.9934 20.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4542 2.4940 18.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1734 1.3756 16.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1497 -0.9734 18.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 27 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 36 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 38 1 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 3.0340 2.6250 20.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5270 2.3240 19.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6260 1.4430 18.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1770 1.0870 17.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2050 0.2610 17.5650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7570 -0.2510 18.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2209 0.0774 23.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4671 -1.6523 21.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9234 -1.5803 21.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1533 0.6563 24.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6087 0.7474 25.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3507 -1.8959 21.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9357 -2.6255 20.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0957 -1.4871 23.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3867 -3.2117 23.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3263 -2.2178 24.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7518 -2.7054 22.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0952 0.8150 22.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1999 2.3291 22.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1920 3.2953 20.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0751 2.7614 18.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7338 1.5136 16.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5950 -0.9209 18.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 9 2 0 0 0 0 + 6 27 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 36 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 38 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 40 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 41 1 0 0 0 0 +M END +> 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4.4780 -8.0080 24.7460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9460 -6.9190 23.9730 S 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7892 -5.4396 26.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5973 -4.1417 25.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4179 -3.7161 26.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1547 -6.5434 25.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3465 -6.6581 23.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0200 -3.4228 19.3535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9814 -2.6666 20.9823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8156 -4.2392 20.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3449 -4.6247 21.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9065 -4.3378 24.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3265 -3.6287 23.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9328 -5.5929 25.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3482 -4.9461 25.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4744 -6.9320 21.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9452 -7.0685 22.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8979 -2.4911 22.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7397 -2.4270 24.3183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 19 1 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 10.5930 -0.5950 22.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0970 0.3690 23.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2900 1.0300 24.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2980 0.1760 25.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3600 -0.4250 24.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1020 -0.8600 22.7910 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.5300 -0.0930 21.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1820 0.7620 21.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2190 -0.3350 21.3530 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4170 0.0580 20.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9300 0.3120 19.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1040 0.5410 20.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4110 1.2980 19.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0160 1.5020 18.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2430 1.0150 18.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8000 1.2710 16.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1670 1.8860 19.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6320 1.7260 21.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2940 0.9810 22.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4970 0.3960 21.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3632 0.2986 22.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8116 1.4511 24.3580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1248 -2.0200 21.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8077 -0.6413 25.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7055 0.7650 25.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8771 -1.3094 24.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5938 0.3212 23.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9296 -1.9355 22.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7503 -0.8745 22.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9117 -0.0630 18.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4896 2.0607 17.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6364 2.4663 19.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6833 2.1844 21.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8544 0.8617 23.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9931 -0.1861 22.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 27 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 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0 0 0 0 0 0 0 + 14.0524 0.5177 23.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4721 -2.0358 21.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9473 -1.6437 21.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3740 0.2513 22.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4452 1.7144 22.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4136 2.9056 20.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7449 1.6455 17.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7400 -0.9079 18.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 31 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 32 1 0 0 0 0 + 20 21 2 0 0 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0 0 0 0 0 0 0 0 0 0 + 8.9090 -1.4110 22.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9590 0.0010 19.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8060 0.8030 20.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3260 1.1210 21.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2230 1.9100 21.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5390 2.4180 20.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9560 2.1400 19.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0950 1.3290 19.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5790 1.0220 17.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6500 0.2800 17.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3150 -0.2100 18.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2542 1.5506 23.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0915 -0.0180 24.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3137 1.8245 25.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1739 0.2538 25.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4559 1.8907 24.1262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8201 0.4244 22.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2852 -1.5779 21.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2274 -2.1811 23.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8412 0.7329 22.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8806 2.1402 22.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6688 3.0390 20.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4120 2.5424 18.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0399 1.4186 16.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1903 -0.8120 18.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 28 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 30 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 27 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 36 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 37 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 38 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 39 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 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17.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4020 1.1320 17.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9120 1.3130 19.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1349 0.0285 23.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3058 -1.4874 23.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3625 -2.2944 21.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1484 -0.7734 21.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5212 0.4884 22.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8776 0.2494 24.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3191 -0.8697 25.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8724 -2.9077 24.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4309 -1.7886 22.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0532 -2.9646 24.1488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5833 -1.3875 24.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1093 -1.4134 21.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8471 1.4571 22.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1615 1.5564 21.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8520 -0.0321 22.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0409 -0.7097 18.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8656 1.5836 17.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0185 1.8979 19.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 14 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 33 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 +M END +> +CC=1C=CN=CC1NC(=O)CC2CC3(CC3)C2 + +> +Mpro-x10801_0A + +> +MAT-POS-590ac91e-24 + +$$$$ +LOR-NOR-30067bb9-15 + -OEChem-03302316413D + + 24 25 0 1 0 0 0 0 0999 V2000 + 10.7910 -0.4930 23.3510 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2000 -1.3900 22.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2380 -2.2680 21.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1050 -3.0140 21.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8800 -4.1250 20.4810 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.5320 -5.2480 21.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3960 -4.3950 20.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7430 -5.2010 20.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9430 -3.6500 21.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9380 -2.8450 22.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0570 -1.2030 23.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9080 -1.9390 23.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7280 -1.7470 24.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7320 -2.4240 24.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9160 -0.7440 25.0530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8710 -0.5320 26.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1354 -2.3736 21.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1626 -3.8753 19.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9087 -5.7471 21.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0066 -3.6798 22.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0524 -0.4925 24.4104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1413 0.3150 26.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9244 -0.3119 25.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7531 -1.4384 26.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 20 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 21 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 24 1 0 0 0 0 +M END +> +COC(=O)C1=C2NC(=O)C(O)C2=CC(Br)=C1 + +> +Mpro-x11204_0A + +> +LOR-NOR-30067bb9-15 + +$$$$ +AAR-POS-d2a4d1df-20 + -OEChem-03302316413D + + 38 40 0 0 0 0 0 0 0999 V2000 + 13.8710 -1.3430 23.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8990 0.7960 18.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1060 1.8690 19.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4730 1.5490 20.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6210 0.8170 21.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3680 0.4170 20.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 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-8.1140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 17.0820 3.2700 -14.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9200 3.9580 -12.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 17.2940 2.3660 -5.7270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 18.6890 3.6390 -6.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 17.5190 2.7720 -7.1270 S 0 0 0 0 0 0 0 0 0 0 0 0 + 16.5068 2.3653 -15.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.4442 1.3472 -14.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2137 2.6297 -14.5286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.0185 1.8421 -13.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.3941 0.4515 -11.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8453 0.2608 -9.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.2758 3.9658 -8.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2199 3.0183 -7.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.9566 4.5562 -7.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 16.5197 2.8702 -9.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 17.3420 0.5876 -7.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 16 1 0 0 0 0 + 1 17 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 12 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 9 1 0 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20.7750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6020 -1.3900 19.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7340 -0.2330 18.8790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9130 0.3790 17.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1710 1.4030 17.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2030 1.8540 18.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9510 1.3250 19.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7280 0.2650 19.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7330 -0.7990 21.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7280 -1.7020 22.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9940 -1.0000 22.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2130 -1.3320 22.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3730 -0.6620 22.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3310 0.3360 23.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1300 0.6590 23.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9670 -0.0020 23.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8111 -1.7005 23.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1842 -4.1349 23.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2172 -3.5047 24.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6010 -4.5504 24.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5828 -8.1517 23.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7267 -7.3618 25.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6532 -6.6556 23.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6215 -1.2239 18.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1958 -2.3151 18.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6990 0.0085 17.0096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5892 2.6738 17.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1676 1.7272 19.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5508 -0.1756 20.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2806 -0.2086 20.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2699 -0.1222 22.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2350 -2.1050 23.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0017 -2.5295 21.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2577 -2.1215 21.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3111 -0.9212 21.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2334 0.8620 23.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0965 1.4285 24.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0315 0.2609 24.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 28 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 19 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 42 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 26 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 45 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 46 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 47 1 0 0 0 0 + 26 48 1 0 0 0 0 +M END +> +CN1C=C(CNC(=O)N(CCC=2C=CC=CC2)CC=3C=CC=NC3)N=N1 + +> +Mpro-x3305_0A + +> +BAR-COM-4e090d3a-47 + +$$$$ +MAT-POS-de59a476-2 + -OEChem-03302316413D + + 38 40 0 1 0 0 0 0 0999 V2000 + 13.8840 -1.6020 21.3570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5660 -0.9150 22.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7780 0.1240 23.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3780 0.6670 23.5270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7010 0.7510 23.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4170 0.3310 23.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2810 -1.3470 21.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1900 -0.7200 22.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7880 -1.1630 22.2330 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.0210 -1.6080 23.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3500 -0.5490 24.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1010 -0.1860 21.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6000 0.9150 21.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9900 -0.6570 20.6710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2950 -0.0770 19.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2200 0.8160 19.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7490 1.0870 21.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7410 1.9820 21.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1490 2.6460 20.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5650 2.4170 19.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6140 1.5030 18.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1220 1.2560 17.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1170 0.4230 17.2430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6740 -0.2260 18.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8617 1.5674 24.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5776 0.8276 23.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1231 -2.1758 21.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9387 -2.0642 21.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7810 -0.9658 24.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0922 0.1697 24.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6618 -0.0375 23.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6220 -1.5164 21.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1945 0.5777 22.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4006 2.1755 22.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3517 3.3505 20.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0900 2.9374 18.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6687 1.7814 16.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4760 -0.9156 18.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 25 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 33 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 34 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 35 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 36 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 37 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 38 1 0 0 0 0 +M END +> +COC(C(=O)NC=1C=NC=C2C=CC=CC12)C=3C=CC(Cl)=C(Cl)C3 + +> +Mpro-P0135_0A + +> +MAT-POS-de59a476-2 + +$$$$ +ALP-POS-1cbc2fae-1 + -OEChem-03302316413D + + 43 46 0 1 0 0 0 0 0999 V2000 + 9.7110 1.0220 21.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1510 0.1330 21.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8630 -0.5560 22.9760 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.3570 -0.2120 22.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1710 -0.8880 22.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4960 -0.5190 21.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4840 -1.3750 20.7270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0560 0.5050 22.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2780 1.1680 23.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9480 0.8060 23.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0140 1.6610 24.9190 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2420 3.0670 24.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2220 1.0450 26.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4830 1.3490 24.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2040 -0.0850 24.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6950 -2.0820 22.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9180 -0.3340 21.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1290 0.0340 20.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9260 0.7800 20.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4150 1.1030 21.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2550 1.8140 21.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5560 2.2530 20.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0110 1.9740 19.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1970 1.2210 19.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7060 0.8790 18.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8180 0.1810 17.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4980 -0.2260 19.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7672 -1.6973 21.4317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0888 0.7842 22.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7017 1.9613 24.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0310 1.9945 23.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6244 -0.6454 25.1421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1175 -0.2505 24.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1977 -2.5836 23.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6246 -2.3352 22.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1426 -2.4164 21.8915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5233 -1.0125 22.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9503 0.7824 22.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8779 2.0369 22.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6452 2.8196 20.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4623 2.3302 18.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1538 1.2073 17.2728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3994 -0.7983 18.8657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 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-1.7220 22.0430 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3950 -0.9070 22.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4610 0.1860 23.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9820 0.9080 23.8040 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2960 0.7410 23.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0720 0.2180 23.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1670 -1.4090 22.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9900 -0.8440 22.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6520 -1.3510 22.1630 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.8980 -1.8460 23.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9980 -3.2630 23.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9310 -3.9620 22.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8430 -5.3660 22.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7400 -5.9370 22.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9340 -0.3110 21.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0840 0.8910 21.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3040 -0.8120 20.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3660 -0.2320 19.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4170 0.7500 19.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9880 0.8940 21.1300 C 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 3.6723 1.8466 22.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5474 3.1804 20.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2262 3.0163 18.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6563 1.9371 16.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2464 -1.1215 17.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 28 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 30 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 34 1 0 0 0 0 + 12 35 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 27 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 40 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 41 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 42 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 43 1 0 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0 0 + 5.9700 -5.4900 24.4840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3990 -5.1010 26.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7690 -6.8220 26.1700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3550 -5.5300 26.0010 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7730 -1.2880 26.1690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8577 -3.2010 19.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9931 -2.7696 21.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9081 -4.1714 20.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7308 -4.0645 25.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5445 -5.7388 25.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1732 -6.3427 21.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4261 -7.0835 22.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4235 -4.9218 23.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4025 -6.6458 23.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5052 -4.1301 24.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2222 -3.4695 23.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3027 -5.5758 23.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2766 -3.8631 22.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3682 -2.7311 26.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5559 -1.0523 26.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 10 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 14 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 18 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 34 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 18 2 0 0 0 0 + 17 18 2 0 0 0 0 +M END +> +CC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(Cl)cc2 + +> +Mpro-x1308_0A + +> +AAR-POS-d2a4d1df-44 + +$$$$ +MIK-ENA-5d9157e9-6 + -OEChem-03302316413D + + 47 50 0 1 0 0 0 0 0999 V2000 + 9.4460 1.3530 21.2610 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1230 0.2770 21.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9690 -0.3750 22.8640 C 0 0 2 0 0 0 0 0 0 0 0 0 + 11.2050 0.4820 23.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0100 1.7230 23.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0600 2.6180 23.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7570 4.2070 24.4870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3230 2.3070 23.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5530 1.0630 22.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5030 0.1630 22.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8550 -1.3960 22.0110 S 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6900 -1.2110 20.8630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2880 -2.2990 23.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3860 -1.8790 21.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3630 -1.8340 22.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0340 -0.3500 24.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0430 -0.4230 21.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1970 -0.0440 20.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0280 0.7190 20.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6320 1.1440 21.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1730 1.5580 21.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8110 2.5250 20.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9880 1.8870 19.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2740 1.1100 19.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7320 0.7390 18.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8360 0.0190 17.8630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5440 -0.3680 18.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0429 1.9834 24.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1236 3.0279 23.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5410 0.7933 22.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1131 -1.6666 20.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4730 -2.3860 22.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7612 -2.3018 23.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5483 -0.7976 24.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7635 0.6903 24.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1228 -0.9247 23.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8251 -1.2723 21.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8067 0.3017 22.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2602 1.9962 22.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5375 0.6637 21.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0033 2.0437 22.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7612 2.8311 20.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4610 3.4098 20.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1464 1.2000 19.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9738 2.6821 18.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1578 1.0528 17.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4308 -0.9627 18.7688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 2 0 0 0 0 + 11 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 27 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 38 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 42 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 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25.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3020 0.8640 26.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8460 1.7520 27.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5680 0.3120 26.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3640 0.6500 28.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9000 1.5510 28.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6390 2.1220 28.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1700 3.1710 29.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1865 -2.8297 21.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4101 -3.7843 19.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7060 -5.5665 21.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5282 -2.7294 21.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6643 -1.0146 23.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6222 -0.1779 24.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8885 1.4490 25.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8067 -0.2808 25.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8516 2.1639 27.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9347 -0.3867 26.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3451 0.2116 28.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5267 1.8136 29.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9595 3.3601 30.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9450 4.1020 29.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2633 2.8159 30.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 17 21 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 32 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 33 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 34 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 35 1 0 0 0 0 + 22 36 1 0 0 0 0 + 22 37 1 0 0 0 0 +M END +> +CC1=CC(COC(=O)C2=C3NC(=O)C(O)C3=CC=C2)=CC=C1 + +> +Mpro-x11208_0A + +> +LOR-NOR-30067bb9-2 + +$$$$ +MAT-POS-bb423b95-7 + -OEChem-03302316413D + + 37 39 0 0 0 0 0 0 0999 V2000 + 13.9560 -1.7520 21.3210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7150 -0.9140 22.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0670 0.1170 23.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0730 0.7340 23.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7540 0.3310 23.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4060 -1.3130 22.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4050 -0.6860 22.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9620 -1.0810 22.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3460 -0.3060 21.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8810 0.7240 21.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1920 -0.7530 20.8920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5830 -1.9930 21.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5430 -0.0840 19.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4240 0.7290 20.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8990 0.9190 21.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7910 1.6900 21.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1620 2.3180 20.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6410 2.1790 19.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7830 1.3770 19.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3150 1.1650 17.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3740 0.3990 17.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9670 -0.2030 18.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0953 0.4368 23.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3269 1.5337 24.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9886 0.8143 24.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1587 -2.1082 21.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9078 -2.1575 22.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4024 -0.8663 23.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6572 -2.1904 20.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2848 -2.8274 21.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3496 -1.8933 22.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3815 0.4478 22.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3995 1.8133 22.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2846 2.9225 20.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1477 2.6825 18.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8318 1.6552 16.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8300 -0.8207 18.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 24 1 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0 0 0 0 0 + 12.2230 -0.9200 22.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7540 -1.3630 22.0650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2030 -0.1220 23.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7980 -0.3300 23.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9780 0.1470 24.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0810 0.7940 25.6840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9010 0.9480 26.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9460 -0.8760 20.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3350 -0.0700 19.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2400 0.7400 19.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7190 0.8220 21.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6980 1.5370 18.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2610 1.5240 17.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3190 0.7700 17.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8360 -0.0190 18.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7962 -1.7473 22.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7519 -2.5676 21.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1163 -2.0341 21.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1169 0.2814 24.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8493 -0.0908 24.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1507 1.4835 27.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1513 1.5222 25.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4936 -0.0434 26.7262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4874 -1.7258 20.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5148 1.1905 21.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8631 1.5121 21.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3986 -0.1769 21.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8417 2.1621 19.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8260 2.1555 16.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6791 -0.6447 18.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 10 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 26 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 20 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 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0 0 0 + 9.1790 -2.1180 22.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8890 -0.5550 20.9180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9640 -0.1740 19.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8540 0.6590 20.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3610 0.8360 21.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1980 1.5110 21.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4760 2.0540 20.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9230 1.9410 19.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1230 1.2440 19.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5940 1.0250 17.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6490 0.2790 17.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2840 -0.3230 18.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3340 -1.7315 21.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7368 0.3579 22.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3055 1.5315 24.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0334 -0.4221 25.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1297 1.1090 25.8776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9426 -0.5594 24.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2263 1.0298 23.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6103 -2.5120 23.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0977 -2.3191 22.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6569 -2.6083 22.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8060 -1.5173 21.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9149 0.4304 22.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8366 1.6230 22.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5498 2.5722 20.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3571 2.3869 18.6824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0610 1.4946 17.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1088 -0.9751 18.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 25 1 0 0 0 0 + 17 18 1 0 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0 0 0 0 0 0 0 + 8.1000 3.4380 24.6320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5940 3.9010 23.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4090 4.5010 25.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5160 -0.4240 23.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0280 -0.6820 22.8930 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.2530 -0.2800 24.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4980 0.0820 21.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0210 1.1260 21.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4000 -0.4710 21.1020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6740 0.0070 19.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5220 0.8270 20.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9900 1.1040 21.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8980 1.9100 21.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2880 2.4920 20.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7590 2.2500 19.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8790 1.4060 19.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3950 1.0980 17.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4450 0.3150 17.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0590 -0.2010 18.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0952 -1.8200 21.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2943 0.4079 23.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7042 1.5224 24.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1664 0.6011 25.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3493 2.1899 25.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0533 4.8690 23.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8477 3.1644 22.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5014 4.0165 23.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7618 5.3933 25.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5034 4.7519 26.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1934 4.1544 26.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8764 -1.7577 22.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4596 -1.0021 24.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1753 -0.2753 23.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0646 -1.3174 21.5156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4554 0.6712 22.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5035 2.0978 22.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4352 3.1403 20.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2731 2.7064 18.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9032 1.5272 16.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9208 -0.8281 18.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 32 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 15 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 34 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 2 0 0 0 0 + 9 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 30 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 46 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 47 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 48 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 49 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 50 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 51 1 0 0 0 0 +M END +> +CN(C)S(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1 + +> +Mpro-P1015_0A + +> +MAT-POS-4223bc15-2 + +$$$$ +MAT-POS-590ac91e-5 + -OEChem-03302316413D + + 34 35 0 1 0 0 0 0 0999 V2000 + 9.5850 1.0480 21.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1510 -0.0100 21.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8750 -0.7590 22.6450 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.3200 -1.0230 22.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2770 -1.5910 23.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6980 -1.8260 22.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3530 -0.7160 23.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8290 0.0950 23.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0180 -0.6040 21.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1730 -0.0880 20.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9510 0.5130 20.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5100 0.6510 21.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1760 1.0350 19.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6260 0.9530 18.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7890 0.3910 17.7870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5390 -0.1200 18.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3719 -1.7191 22.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2794 -1.7352 21.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7382 -0.0680 21.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8356 -2.3162 23.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2258 -2.7151 23.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0410 -1.5995 21.8347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4396 0.3291 23.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6243 -0.7865 24.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3510 -0.4286 24.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3213 1.0602 23.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7815 0.2681 24.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7578 -1.4711 21.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2461 1.2520 22.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5293 1.1480 21.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4326 -0.3465 22.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2271 1.5022 19.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0051 1.3650 17.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4786 -0.5826 18.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 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0 0 + 9.9090 1.1380 24.4590 N 0 0 3 0 0 0 0 0 0 0 0 0 + 10.1750 2.3890 25.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5570 -0.4480 22.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0960 -0.7700 22.5220 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.3500 -0.7160 23.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5450 0.6300 24.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4660 0.1320 21.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7130 1.3340 21.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7200 -0.5210 20.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6780 -0.0700 19.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7530 0.9590 20.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4580 1.2820 21.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4780 2.1830 21.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7460 2.8100 20.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9900 2.5370 19.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9880 1.6000 19.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1990 1.1960 17.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0330 0.2390 17.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7230 -0.3790 18.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3021 -1.8825 21.3549 H 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 11.8800 0.5050 23.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6470 -0.1290 23.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4800 -1.7190 22.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4270 -1.2300 22.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0530 -1.8650 22.8940 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.8630 -2.8890 24.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5940 -3.5270 23.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8280 -2.5240 21.6100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3240 -1.8930 20.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0920 -0.6870 20.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0880 -2.7150 19.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8750 0.5374 23.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0322 1.3687 24.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8497 0.2364 24.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3388 -2.5895 21.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2996 -1.0744 23.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6518 -3.6517 23.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9415 -2.3789 24.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0809 -3.1218 23.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0618 -3.4925 21.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7127 -2.0618 18.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0335 -3.1788 18.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3469 -3.5002 19.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 16 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 18 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 23 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 26 1 0 0 0 0 +M END +> +CC(=O)NC(CO)C1=CC(Cl)=CC=C1 + +> +Mpro-x3324_0A + +> +DAV-CRI-3edb475e-4 + +$$$$ +MAT-POS-5cd9ea36-15 + -OEChem-03302316413D + + 52 55 0 1 0 0 0 0 0999 V2000 + 9.2870 0.8060 21.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7160 -0.1970 21.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5720 -0.6850 21.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8280 -0.1490 19.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7000 0.6810 20.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2240 0.9270 21.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1540 1.7480 21.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5160 2.3790 20.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9250 2.1600 19.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0140 1.2940 19.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4680 1.0050 17.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5080 0.2280 17.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1610 -0.3220 18.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2230 -0.9610 22.8280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.6940 -0.6280 23.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0650 0.3970 23.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3880 0.8360 23.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3370 0.2720 23.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6700 -1.2380 22.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9710 -0.7700 22.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1690 -1.5020 21.2330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4140 -0.5460 24.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6740 0.8620 24.3650 N 0 3 2 0 0 0 0 0 0 0 0 0 + 10.0580 1.0340 24.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7040 1.4480 25.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0700 2.7420 24.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9080 3.0190 25.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8460 3.5300 24.0570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3360 4.1830 22.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8880 5.5410 22.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3080 6.5920 22.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2123 -1.5222 21.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7145 0.4587 22.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7990 1.9095 22.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6899 3.0478 20.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4149 2.6505 18.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9332 1.4454 17.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0117 -0.9482 18.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1076 -2.0420 22.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6760 1.6300 24.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3512 0.6432 23.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4103 -2.0695 21.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3417 -0.6851 23.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7091 -1.1673 24.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5974 1.3646 23.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2754 2.1098 24.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1536 0.5716 25.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9017 0.7141 25.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2159 1.6535 26.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7979 3.6755 24.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6099 3.5805 21.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2404 4.2505 22.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 33 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 35 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 38 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 40 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 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23.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2920 0.0890 24.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1120 -0.5550 23.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1750 -1.3850 22.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5470 -1.2790 22.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5910 -2.0750 21.0710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3810 -0.6550 20.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1440 -1.8990 21.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2030 -2.6280 21.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2030 -2.1170 22.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5740 -0.1110 19.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5380 0.8120 20.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0540 1.0550 21.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0640 1.9700 21.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5050 2.6850 20.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9270 2.4790 19.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9500 1.5380 19.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4270 1.2770 17.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3930 0.4120 17.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9480 -0.2570 18.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 + 4.7470 0.7430 21.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6340 1.4740 18.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1710 1.5020 17.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2650 0.8160 17.1780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8470 0.0520 18.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6930 -1.5320 21.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9870 -1.0930 22.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2020 -1.5510 22.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3740 -1.1560 22.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8800 -1.8280 22.1570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3810 -0.3000 23.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9710 -0.2440 23.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1640 0.1350 24.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2530 0.9710 25.3800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0610 1.5740 25.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3050 0.6260 26.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8750 -0.5060 27.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8990 -1.1450 28.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1000 0.7910 27.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8900 -0.3260 27.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5960 -0.5490 28.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6454 -1.7147 20.5946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5320 1.1572 21.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8506 1.3780 21.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4967 -0.2756 21.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7486 2.0482 19.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6825 2.1100 16.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7204 -0.5211 17.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9455 -1.7075 22.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8645 -2.4649 21.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2274 -2.2116 21.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3103 0.0223 24.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0318 0.1201 24.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3368 2.4583 26.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4198 1.8810 25.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9148 0.2876 28.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1462 -1.4881 28.3014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7692 -0.6119 29.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 6 30 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 31 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 33 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 38 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 39 1 0 0 0 0 + 20 40 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 24 2 0 0 0 0 + 22 23 1 0 0 0 0 + 23 25 2 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 41 1 0 0 0 0 + 26 42 1 0 0 0 0 + 26 43 1 0 0 0 0 +M END +> +CC1=NOC(COC=2C=C(Cl)C=C(CC(=O)NC=3C=NC=CC3C)C2)=N1 + +> +Mpro-x11723_0A + +> +CHO-MSK-6e55470f-5 + +$$$$ +MAT-POS-2bb0cf2b-2 + -OEChem-03302316413D + + 39 42 0 1 0 0 0 0 0999 V2000 + 13.9400 -1.8090 20.9230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9630 -0.9010 22.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5780 -0.0540 22.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8020 0.6500 23.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5930 -1.0560 22.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7940 -0.3390 22.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4230 0.5080 23.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7180 1.2570 24.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5310 0.6070 25.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5720 0.2930 24.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2810 -0.4410 22.8730 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.7990 0.1780 21.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3510 1.1510 21.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6890 -0.3920 21.0360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9400 0.1400 19.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3760 -0.0290 18.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7350 0.4600 17.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5970 1.1270 17.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7540 0.8590 20.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0110 1.2780 21.2660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3070 1.0880 22.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0560 1.3370 19.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8950 1.9890 19.4550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9290 1.9260 20.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6521 0.0588 22.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2662 1.3053 24.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1417 -1.7307 21.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8138 -0.3327 25.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0266 1.2661 25.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7685 -0.3507 24.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1406 1.2338 23.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9911 -1.5019 22.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3727 -1.2497 21.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2851 -0.5879 18.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0697 1.5237 16.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2689 1.5641 22.9221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5102 1.5444 23.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3650 0.0120 22.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1598 2.3541 21.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 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0 0 0 0 0 0 0 0 0 0 0 + 5.5190 0.5410 20.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0670 0.6550 21.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9970 1.4430 21.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3230 2.1460 20.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7140 2.0640 19.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8200 1.2610 19.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2920 1.1600 17.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3470 0.4470 17.3500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0000 -0.2210 18.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7750 -1.4310 22.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2050 -1.1680 22.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2340 -1.4080 22.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5330 -0.8910 22.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5320 -1.1170 21.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3890 -1.3190 20.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7200 -0.1240 23.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6860 0.0540 24.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4270 -0.4690 24.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0695 -1.8833 20.7982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5759 0.1112 22.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6726 1.5192 22.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4792 2.7651 20.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1759 2.6162 18.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7579 1.6988 16.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8641 -0.7975 18.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1203 -1.2600 23.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6741 -2.4737 22.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0615 -2.0071 21.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1556 -1.4997 19.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6841 0.3145 23.7433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8473 0.6021 25.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6185 -0.3358 24.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 22 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 20 2 0 0 0 0 + 18 19 3 0 0 0 0 + 19 33 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 34 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 35 1 0 0 0 0 + 22 36 1 0 0 0 0 +M END +> +O=C(CC=1C=CC=C(C#C)C1)NC=2C=NC=C3C=CC=CC23 + +> +Mpro-x11458_0A + +> +PET-UNK-c9c1e0d8-2 + +$$$$ +MAT-POS-5d20d11c-1 + -OEChem-03302316413D + + 28 28 0 1 0 0 0 0 0999 V2000 + 9.7440 1.0290 21.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1850 0.0580 21.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8340 -0.7040 22.7590 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.9290 0.0530 23.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6210 0.8340 24.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9250 0.1050 25.4360 F 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4400 1.8980 24.2040 F 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4230 -2.0240 22.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9580 -0.3890 21.2480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1560 0.0850 20.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9210 0.7010 20.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4370 0.9330 21.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1470 1.0940 19.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6100 0.8700 18.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7890 0.3060 17.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5410 -0.0770 18.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0781 -0.8896 23.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5621 1.1318 24.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8770 -2.5325 23.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6281 -2.6567 21.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1924 -1.8432 21.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5773 -1.1349 21.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1536 1.5747 22.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4536 1.4252 21.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3501 -0.0317 22.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1908 1.5709 19.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9834 1.1677 17.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4971 -0.5361 18.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 18 1 0 0 0 0 + 8 19 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 26 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 28 1 0 0 0 0 +M END +> +C[C@@H](OC(F)F)C(=O)NC=1C=NC=CC1C + +> +Mpro-x11708_0A + +> +MAT-POS-5d20d11c-1 + +$$$$ +BAR-COM-0f94fc3d-59 + -OEChem-03302316413D + + 36 38 0 1 0 0 0 0 0999 V2000 + 5.1430 0.9020 21.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5880 -0.4270 20.8680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8840 1.1870 21.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2270 0.8580 23.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0490 1.3120 20.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2130 -0.4220 22.6640 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.6320 0.7350 19.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8360 0.0400 19.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3250 -0.0730 18.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5760 1.1470 17.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9350 0.4140 23.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0380 -0.6570 22.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0890 -1.2350 21.5390 F 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4560 0.5260 23.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2950 0.3320 23.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7720 -1.1200 21.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7290 1.2400 23.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7180 0.4760 17.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9330 1.3850 20.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6210 0.2450 21.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9870 1.2970 18.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7300 -0.5340 22.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8271 0.7940 22.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3397 -1.3117 21.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3983 1.6114 24.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7118 -1.3613 22.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2365 -0.6296 18.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0864 1.5982 16.7756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1662 0.1056 24.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0332 1.5362 23.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3014 0.6851 23.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5993 -1.8940 21.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6837 1.4716 23.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0033 0.2662 23.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3867 2.0210 23.6253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0563 1.8329 18.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 23 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 11 2 0 0 0 0 + 4 15 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 20 2 0 0 0 0 + 6 14 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 21 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 18 2 0 0 0 0 + 9 27 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 21 2 0 0 0 0 + 10 28 1 0 0 0 0 + 11 14 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 16 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 22 2 0 0 0 0 + 16 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 21 36 1 0 0 0 0 +M END +> +CC(=O)NC=1C=CN=CC1NC(=O)C2CC=3C=CC(F)=CC23 + +> +Mpro-x10645_0A + +> +BAR-COM-0f94fc3d-59 + +$$$$ +MAK-UNK-6435e6c2-9 + -OEChem-03302316413D + + 35 36 0 1 0 0 0 0 0999 V2000 + 22.4860 14.9650 8.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.3720 14.8800 7.4810 C 0 0 2 0 0 0 0 0 0 0 0 0 + 20.6590 13.5380 7.7240 C 0 0 2 0 0 0 0 0 0 0 0 0 + 21.1390 12.4400 6.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4500 12.6040 6.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.6760 13.9360 5.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.5480 16.1050 5.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.7420 17.3670 5.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.3740 17.6210 4.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6620 18.7710 4.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.3320 19.6740 5.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.7070 19.4320 6.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.4230 18.2810 6.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.9010 15.0630 6.1360 N 0 3 2 0 0 0 0 0 0 0 0 0 + 19.2920 13.7270 7.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 23.0344 15.9102 8.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0489 14.9260 9.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.1772 14.1197 8.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6519 15.6847 7.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.8009 13.2811 8.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1584 11.5418 7.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.4276 12.2903 6.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.1905 12.5116 7.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.6065 11.8001 5.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.7406 14.1922 5.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4347 13.7994 4.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.2336 15.9323 5.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.1304 16.2963 6.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.6421 16.9233 3.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.3654 18.9623 2.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.7806 20.5697 4.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.4438 20.1352 7.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.7306 18.0973 7.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.0959 15.0998 5.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.8860 14.1249 8.2412 H 0 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0 0 0 0 0 0 0 0 0 + 13.2380 -1.9710 24.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9220 -4.5330 19.6160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5010 -3.1530 26.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1680 -5.0700 21.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0800 -2.8340 26.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8580 -2.0560 24.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1520 -4.3480 26.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1040 -3.7330 25.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6350 -0.9940 22.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2050 -2.4890 25.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3850 -2.5640 23.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8340 -3.0670 26.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5940 -1.4210 23.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2950 -1.0730 22.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2450 -2.6380 19.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4590 -3.8530 24.0910 N 0 3 0 0 0 0 0 0 0 0 0 0 + 9.4910 -1.9660 27.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5100 -2.6680 25.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6240 -4.8350 23.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9050 -1.5780 23.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0294 -4.6406 25.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0147 -2.9317 22.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7870 -1.7659 21.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2337 -3.6075 27.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4998 -5.7578 21.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1717 -5.5144 22.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0498 -5.4429 26.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9784 -3.9877 27.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1444 -4.2441 25.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9994 -2.6664 25.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9255 -0.5904 21.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2525 -2.4253 24.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9755 -1.8148 23.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3359 -2.2374 23.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5908 -3.4646 27.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6364 -1.3382 22.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5492 -0.7320 21.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7696 -2.7362 18.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0017 -1.6543 19.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3357 -2.7314 18.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4060 -4.1705 24.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5936 -4.4561 23.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6302 -5.7824 23.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8540 -1.6143 24.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 11 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 19 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 10 2 0 0 0 0 + 5 14 1 0 0 0 0 + 5 17 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 22 2 0 0 0 0 + 7 28 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 21 2 0 0 0 0 + 9 22 1 0 0 0 0 + 10 22 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 20 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 17 2 0 0 0 0 + 13 18 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 36 1 0 0 0 0 + 15 20 1 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 24 2 0 0 0 0 + 18 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 19 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 45 1 0 0 0 0 + 23 46 1 0 0 0 0 + 23 47 1 0 0 0 0 + 24 48 1 0 0 0 0 +M CHG 1 20 1 +M END +> +CC(N1CCN(CCNC(c2cccc3ccccc23)=O)CC1)=O + +> +Mpro-x10150_0A + +> +STE-KUL-2e0d2e88-2 + +$$$$ +ALP-POS-ce760d3f-2 + -OEChem-03302316413D + + 38 41 0 1 0 0 0 0 0999 V2000 + 9.5430 0.6080 21.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8390 -0.2250 21.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3740 -1.1090 22.7390 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.6730 -0.8520 24.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0910 0.4850 24.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5140 0.5770 24.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5870 0.6400 23.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2870 0.1570 23.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8500 -0.7850 22.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7810 -1.3050 21.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4840 0.1480 22.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0750 -0.8330 21.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2290 -1.5320 20.8850 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5230 -0.3690 21.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8020 -0.1030 20.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3180 -0.1680 18.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5690 0.9450 17.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9210 1.1130 19.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7260 0.3210 17.7870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7320 1.8530 19.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7590 1.4770 21.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9110 0.7500 21.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1630 2.0320 20.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5410 0.5490 20.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2503 -2.1667 22.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5832 -0.8587 23.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9508 -1.6449 24.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7792 1.2734 23.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5906 0.6359 25.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8959 1.3947 24.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4901 -2.0758 21.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4938 0.5288 22.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9773 -0.7180 22.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2744 -0.6530 18.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0901 1.3511 17.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2582 2.2996 18.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2972 1.6143 22.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3385 0.3317 22.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 28 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 11 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 2 0 0 0 0 + 17 35 1 0 0 0 0 + 18 20 2 0 0 0 0 + 18 24 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 36 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 23 2 0 0 0 0 + 21 37 1 0 0 0 0 + 22 24 2 0 0 0 0 + 22 38 1 0 0 0 0 +M END +> +ClC1=CC2=C(OCC[C@H]2C(=O)NC2=C3C=CN=CC3=CN=C2)C=C1 + +> +Mpro-x12659_0A + +> +ALP-POS-ce760d3f-2 + +$$$$ +EDG-MED-0da5ad92-18 + -OEChem-03302316413D + + 33 34 0 0 0 0 0 0 0999 V2000 + 6.4770 0.5540 17.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3750 -0.4700 20.9740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5760 0.9570 20.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2770 -0.1690 23.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5210 -0.5870 22.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9320 1.5390 19.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5280 0.0090 21.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6860 0.1420 19.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1230 -0.0490 18.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4100 0.4250 23.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3970 -1.2040 22.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0430 0.2090 23.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7550 -1.0030 22.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0830 1.2080 21.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1820 -0.8110 18.2760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1170 0.9840 21.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0300 -0.7370 22.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4060 1.3120 17.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8360 -1.9150 21.1160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9865 -1.2988 21.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3396 0.0171 23.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0654 2.1650 19.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7993 1.0586 24.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0152 -1.8383 21.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3771 0.6648 24.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2077 1.8734 21.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8002 0.2524 22.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8818 1.6811 22.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3333 -0.8112 17.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5598 -1.1915 19.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5206 -0.3417 23.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7926 -1.8050 22.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8874 1.7690 16.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 18 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 8 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 10 2 0 0 0 0 + 4 13 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 2 0 0 0 0 + 5 17 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 16 2 0 0 0 0 + 7 17 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 23 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 24 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 17 31 1 0 0 0 0 + 17 32 1 0 0 0 0 + 18 33 1 0 0 0 0 +M END +> +CC=1C=CN=C(N)C1NC(=O)CC=2C=CC=C(Cl)C2 + +> +Mpro-x10494_0A + +> +EDG-MED-0da5ad92-18 + +$$$$ +BEN-DND-7e92b6ca-4 + -OEChem-03302316413D + + 40 42 0 0 0 0 0 0 0999 V2000 + 7.2470 -1.3700 21.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7830 1.6400 18.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7470 -2.4090 22.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8310 0.8620 17.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4150 1.1210 16.8520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9470 -1.2680 22.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2610 -2.3910 22.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5510 0.3550 23.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0100 0.4470 21.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6340 0.8330 24.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3690 0.2710 24.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1050 2.3630 19.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2420 -0.1700 18.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6080 0.5380 20.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6790 -0.3500 20.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1600 1.5210 19.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5090 2.2340 21.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1080 -1.5120 20.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7300 -1.2930 23.3340 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4260 -2.5340 20.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2100 -0.6990 22.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0130 -0.7760 23.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9610 1.2910 22.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7739 -0.5269 21.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4427 2.3403 17.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3372 -2.2439 23.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4183 -3.3901 22.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6864 -2.0906 21.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6112 -3.3408 22.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6692 -2.2757 21.4911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5305 0.8043 23.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3645 -0.2801 22.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9052 1.6489 24.6926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6608 0.6444 24.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7547 3.1113 19.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0354 -0.8360 18.5034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6827 2.8766 21.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1847 -1.0688 24.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9311 -1.0817 21.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4935 1.2112 23.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 1 0 0 0 0 + 1 18 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 26 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 6 21 2 0 0 0 0 + 6 22 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 29 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 10 2 0 0 0 0 + 8 21 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 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0 0 0 0 0 0 0 0 0 0 0 0 + 3.3770 2.4280 19.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7760 -0.4490 20.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1620 -1.6540 20.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6440 -2.7250 20.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0730 -1.5350 21.8300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3520 -2.6370 22.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8370 -2.9770 22.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8860 -0.3350 22.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3700 -0.6910 22.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6440 -1.7790 23.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9830 -1.9610 23.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2440 -2.7600 24.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2140 -3.4260 25.1750 F 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0740 -1.3520 22.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3530 -1.5230 23.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5660 -2.2930 24.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5060 -2.9210 25.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1316 -0.9580 18.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7909 2.4134 17.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3372 -0.4210 22.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5374 1.1539 22.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9048 2.9428 21.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1141 3.2379 19.3137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0657 -2.3347 23.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7700 -3.5219 22.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0484 -3.7370 23.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0996 -3.3737 21.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6825 0.4069 21.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6240 0.0887 23.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6558 -1.0118 21.0454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9582 0.1941 22.3419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9246 -0.7451 21.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1918 -1.0499 22.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5659 -2.4040 24.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6657 -3.5229 26.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 11 2 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 2 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23.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1220 1.0180 21.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5880 -0.0320 21.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9430 1.3450 19.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4690 1.2080 17.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2450 -0.0120 18.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1120 0.4600 23.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5570 -1.2330 22.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6230 -0.5290 22.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8930 -0.9100 22.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3310 -0.5660 23.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6090 0.5580 17.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1230 0.9950 21.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6050 0.7750 20.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7880 0.0550 19.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0630 -1.8090 21.2600 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1568 -1.4380 21.2471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0321 -1.8893 22.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3387 0.3740 23.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2356 1.6690 21.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 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-2.2510 24.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5760 -1.3980 23.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0060 -3.1600 19.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8050 -4.5020 24.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4760 1.0790 25.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9450 -4.6000 21.5660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6250 1.7510 26.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4930 -2.5150 24.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0350 -1.2750 25.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8980 -5.4280 23.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3133 -1.6191 23.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9761 -0.4920 22.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1204 -2.2766 22.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8626 0.1131 24.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5680 -0.8341 26.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5868 -3.1691 26.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4233 -1.3870 26.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1893 -1.8435 24.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8741 -0.2802 23.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8450 -6.3917 21.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4500 -6.4147 22.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1387 -2.0575 26.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9683 -3.7131 25.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6115 0.0988 27.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2980 1.6607 26.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9826 0.6419 24.8245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6382 -0.3186 26.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0416 -1.2275 23.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9667 -0.1819 24.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2948 -2.8450 23.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0723 -2.8261 21.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8090 -4.2542 22.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2316 -3.2227 24.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7397 -2.0290 25.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3814 -0.4359 23.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8128 -1.5729 22.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5411 -3.1123 18.5782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7704 -2.2423 20.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0966 -3.2533 19.4652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6946 -5.0636 24.7603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2555 -4.1481 25.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6802 1.7393 25.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8407 2.6761 26.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6911 -3.4626 23.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7549 -1.8418 26.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7017 -6.3410 24.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9481 -4.9129 23.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 13 1 0 0 0 0 + 1 23 1 0 0 0 0 + 1 25 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 26 1 0 0 0 0 + 2 27 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 28 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 17 1 0 0 0 0 + 4 20 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 32 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 34 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 36 1 0 0 0 0 + 9 37 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 19 1 0 0 0 0 + 10 38 1 0 0 0 0 + 10 39 1 0 0 0 0 + 11 23 1 0 0 0 0 + 11 40 1 0 0 0 0 + 11 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4.7360 5.6270 23.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9850 6.2880 22.5870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3940 6.4150 22.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0570 5.0610 22.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5790 0.6990 24.5470 N 0 0 3 0 0 0 0 0 0 0 0 0 + 9.9530 0.9680 24.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3020 -0.6960 24.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0930 -0.9490 22.8740 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.5610 -0.6140 23.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9460 0.3320 24.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2860 0.7060 24.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2370 0.1630 23.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5340 -1.1910 22.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8520 -0.7920 22.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0600 -1.5360 21.3640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5130 -0.1280 21.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0640 0.8920 21.2950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3640 -0.6250 21.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6470 -0.1330 20.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5000 0.6990 20.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9200 0.9270 21.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8290 1.7370 21.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2640 2.3640 20.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7780 2.1670 19.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8990 1.3220 19.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4500 1.0470 17.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4920 0.2520 17.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0630 -0.3110 18.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3854 2.9077 22.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7349 2.2974 22.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3273 4.7306 24.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7767 3.6213 23.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1604 3.7861 24.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6500 5.5725 24.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2023 6.2071 24.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5552 6.9660 21.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8452 6.9719 23.1904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1407 5.1977 22.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6483 4.5237 21.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1198 2.0550 25.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0968 0.5533 25.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6317 -1.3844 24.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2260 -0.8344 23.9775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0094 -2.0157 22.6187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5864 1.4322 24.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2666 0.4842 23.3435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2581 -1.9449 21.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9814 -1.4311 21.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3473 0.4533 22.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4013 1.8914 22.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4108 3.0129 20.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3259 2.6599 18.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9929 1.5142 17.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9138 -0.9543 18.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 11 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 35 1 0 0 0 0 + 4 36 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 37 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 38 1 0 0 0 0 + 6 39 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 40 1 0 0 0 0 + 7 41 1 0 0 0 0 + 8 9 1 0 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+ -OEChem-03302316413D + + 12 12 0 0 0 0 0 0 0999 V2000 + 13.0130 -27.3280 3.7990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9030 -26.6210 3.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7920 -27.3250 3.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8510 -25.2140 3.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0140 -24.5120 3.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1700 -25.2020 3.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1210 -26.5970 4.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0034 -28.3245 3.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9503 -24.7078 2.9595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0286 -23.4349 3.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0788 -24.6658 4.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0141 -27.1193 4.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 12 1 0 0 0 0 +M END +> +OC=1C=CC=CN1 + +> +Mpro-x1002_0A + +> +AAR-POS-0daf6b7e-37 + +$$$$ +DAR-DIA-842b4336-13 + -OEChem-03302316413D + + 25 26 0 0 0 0 0 0 0999 V2000 + 9.1080 0.5440 21.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4280 -0.4490 21.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8260 -1.4140 22.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0060 -0.7650 23.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0050 -0.0300 24.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2620 0.4910 24.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5930 -0.8300 22.4250 S 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2030 0.1370 23.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8680 0.5450 23.7400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2780 -0.7580 20.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6350 -0.0180 19.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2210 0.1430 18.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6390 0.8050 17.4370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4370 1.3460 17.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7780 1.2560 18.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3860 0.5570 19.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0037 -1.5482 23.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1054 -2.3898 22.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1200 0.1292 24.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 0 0 0 0 0 0 0 0 0 + 13.1320 0.0470 23.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9150 1.0860 21.0760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4000 -0.4960 22.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9610 1.3070 18.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4240 0.0170 21.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8020 -0.0800 19.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2190 -0.1280 18.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2170 0.7160 24.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3170 -1.1920 22.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8620 0.4370 23.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6640 -0.9210 22.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1090 1.4420 21.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4790 -0.6410 20.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2910 0.7190 21.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3940 -1.9560 22.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9150 -0.6450 22.7150 C 0 0 1 0 0 0 0 0 0 0 0 0 + 13.9120 -1.9930 21.3880 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4820 1.1910 17.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1858 0.2769 23.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0624 1.8754 19.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1041 -0.7002 18.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5605 1.4577 24.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9789 -1.9385 21.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1597 0.9508 24.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9635 1.3957 22.6544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2140 2.4917 21.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2402 0.9948 21.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2476 -1.5751 20.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1249 -2.0656 23.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4474 -0.0456 23.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9670 1.6937 16.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 20 2 0 0 0 0 + 2 6 2 0 0 0 0 + 2 8 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 10 2 0 0 0 0 + 3 13 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 7 2 0 0 0 0 + 5 11 1 0 0 0 0 + 5 12 2 0 0 0 0 + 5 18 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 18 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 15 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 25 1 0 0 0 0 + 12 26 1 0 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0 0 1 0 0 0 0 0 0 0 0 0 + 6.3500 0.4010 19.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1910 1.1500 19.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6980 1.4200 18.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3760 0.9090 17.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4790 0.1580 17.5690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9390 -0.0830 18.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5380 -1.0820 21.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7770 -2.1980 21.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4160 -3.5620 21.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2640 -4.4750 20.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6070 -2.1210 21.0980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8210 -1.1530 22.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9820 -1.4010 21.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2100 -1.4780 22.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3150 -1.3110 23.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6610 -1.4150 24.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5500 -2.4480 25.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8180 -1.8370 23.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0280 -0.0590 24.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1510 -1.0550 24.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9170 -0.9830 23.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8125 5.1978 24.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5966 5.1901 22.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1860 2.8615 21.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0901 1.7247 22.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1062 1.6096 23.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8160 2.8024 24.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2528 3.9345 23.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1254 3.7212 22.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0335 2.0048 23.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2210 0.4720 22.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6724 1.5232 20.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8063 2.0149 18.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9978 1.1258 16.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8248 -0.6929 18.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4877 -3.4221 21.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9381 -4.0486 22.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7421 -5.4448 20.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1957 -4.6300 20.2226 H 0 0 0 0 0 0 0 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+CCC(=O)N(C(C(=O)NCCC1=CC(F)=CC=C1)C1=CN=CC=C1)C1=CC=C(C=C1)C(C)(C)C + +> +Mpro-P0047_0A + +> +LON-WEI-adc59df6-47 + +$$$$ +EDJ-MED-0e996074-1 + -OEChem-03302316413D + + 37 40 0 1 0 0 0 0 0999 V2000 + 9.0030 1.3280 21.1560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5420 0.2440 21.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8980 -0.4090 22.8400 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.4110 -0.4660 22.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1680 -1.1360 21.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5510 -1.0680 21.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1990 -0.3210 22.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4730 0.3350 23.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0880 0.2360 23.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4470 0.8220 24.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1110 0.3360 25.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2440 0.3780 24.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6320 -0.4360 20.7440 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1480 -0.0120 19.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8870 0.5080 19.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8200 0.8600 18.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9370 0.6060 17.4330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7940 0.0380 18.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8710 0.7540 20.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0650 1.9070 21.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0160 1.9620 20.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5022 -1.4353 22.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6707 -1.7159 21.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1235 -1.6040 21.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2761 -0.2442 22.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9801 0.9155 24.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1734 -0.7036 25.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6487 0.9612 26.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2659 -0.0691 24.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1052 1.4254 23.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2891 -1.3045 21.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9512 1.2934 17.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3871 -0.1344 20.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7739 1.8231 22.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9663 2.5320 21.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9518 1.9187 20.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1442 2.6276 19.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 18 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 32 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 33 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 34 1 0 0 0 0 + 20 35 1 0 0 0 0 + 21 36 1 0 0 0 0 + 21 37 1 0 0 0 0 +M END +> +O=C(NC1=NN=CN1C2CC2)C3CCOC=4C=CC=CC34 + +> +Mpro-x11159_0A + +> +EDJ-MED-0e996074-1 + +$$$$ +DAR-DIA-eace69ff-36 + -OEChem-03302316413D + + 24 25 0 0 0 0 0 0 0999 V2000 + 6.6110 22.5580 -3.8210 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4890 22.8030 -2.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5530 22.0850 -1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4080 22.3420 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3030 23.7670 -1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1680 24.0290 -0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2170 23.3070 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3090 23.7250 1.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2850 24.6800 1.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8480 24.9000 0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9970 25.8220 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2740 25.2160 0.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4450 23.8640 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9448 21.3368 -2.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6801 21.8027 0.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0215 24.3017 -2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7530 23.3865 2.2292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5687 25.1866 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0083 26.0156 -1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8644 26.7707 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3129 25.1732 1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4149 23.4603 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6356 23.2182 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4127 23.8972 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 15 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 16 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 18 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 20 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 21 1 0 0 0 0 + 13 22 1 0 0 0 0 + 13 23 1 0 0 0 0 + 13 24 1 0 0 0 0 +M END +> +CNCC1=CNC=2C=CC(F)=CC12 + +> +Mpro-x3351_0A + +> +DAR-DIA-eace69ff-36 + +$$$$ +EDG-MED-0da5ad92-5 + -OEChem-03302316413D + + 35 36 0 1 0 0 0 0 0999 V2000 + 13.8710 -1.8970 21.2100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7300 -1.0490 22.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1930 -0.1730 23.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2790 0.4260 24.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9230 0.1640 23.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3840 -1.3080 22.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4630 -0.6910 22.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9770 -0.9380 22.6830 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.1580 -0.9020 23.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8000 -1.2200 23.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4580 0.0360 21.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7840 1.2140 21.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7050 -0.5270 20.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7100 -0.0620 19.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6590 0.7800 20.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2640 0.9280 21.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9850 -0.1670 18.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3230 0.5040 17.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3060 1.2770 17.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9450 1.4380 19.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2480 0.0413 23.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6224 1.0986 24.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2182 0.6303 24.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0475 -1.9865 21.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8752 -1.9504 22.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5647 -1.6356 24.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2135 0.1048 24.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7442 -2.1093 23.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8959 -1.5018 20.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1192 1.3099 22.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4236 1.6331 21.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9605 -0.0511 22.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7797 -0.8297 18.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7380 1.8022 17.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1113 2.0727 19.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 22 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 29 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 17 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 20 1 0 0 0 0 + 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0 0 + 7.5400 -0.4020 20.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7680 0.1090 19.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6430 0.9360 20.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2310 1.2470 21.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1710 2.0810 21.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4680 2.6390 20.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8240 2.3690 19.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9160 1.5080 19.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3420 1.2050 17.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3800 0.4330 17.5080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0640 -0.0910 18.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4853 -1.9829 21.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5322 0.5596 22.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8432 1.7320 24.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0181 2.0634 24.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9285 -0.5033 24.8272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0461 0.7336 23.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3631 -2.5154 23.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8033 -2.1380 22.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2292 -2.6183 21.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1950 -1.2269 21.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7625 0.8187 22.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8788 2.3070 22.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6317 3.2928 20.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2693 2.8149 18.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7852 1.6304 16.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9114 -0.7177 18.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 37 1 0 0 0 0 + 20 21 1 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0 0 0 0 0 0 0 0 0 0 + 6.4810 0.5050 17.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4350 1.3220 17.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8890 1.5820 18.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4480 0.9590 20.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3072 0.3823 23.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3662 1.1109 24.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1972 -1.9681 21.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7579 -1.3441 22.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3247 -1.6423 20.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5276 -0.4833 21.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8498 -0.7396 18.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9973 1.8007 16.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0495 2.2528 19.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0396 1.1343 21.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 21 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 27 1 0 0 0 0 + 18 28 1 0 0 0 0 +M END +> +O=C(CC=1C=CC=NC1)NC=2C=NC=C(C#N)C2 + +> +Mpro-x10178_0A + +> +DAR-DIA-23aa0b97-6 + +$$$$ +BEN-DND-c852c98b-10 + -OEChem-03302316413D + + 43 46 0 1 0 0 0 0 0999 V2000 + 9.5210 1.2370 21.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9320 0.2400 21.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3530 -0.4930 22.9820 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.6710 0.1800 24.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4460 1.4020 24.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7930 1.0520 24.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8670 -0.4260 23.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4900 0.3770 24.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8650 0.5450 24.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6420 -0.0920 23.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6720 -1.0980 22.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0390 -0.9160 22.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0260 -1.7670 21.0010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9020 -0.3090 21.0590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8890 0.1030 20.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7560 0.9000 20.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3070 1.1970 21.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2790 2.2400 21.8940 N 0 3 0 0 0 0 0 0 0 0 0 0 + 3.2300 2.0490 20.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7860 2.1990 19.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0450 1.3830 19.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5330 1.0910 18.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6320 0.3700 17.8110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2770 -0.1230 18.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0326 -1.5436 22.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6496 0.4760 23.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6292 -0.5296 25.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4804 2.1121 23.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9418 1.8719 25.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3266 1.1688 24.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7116 0.0561 23.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2265 -1.7569 21.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8359 -1.2881 21.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8999 0.2740 22.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1802 1.5256 22.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8585 2.2160 22.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7107 3.1305 21.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8038 1.0409 20.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4407 2.7995 21.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0320 1.8579 18.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0167 3.2590 19.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9894 1.4712 17.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1508 -0.7328 18.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 28 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 30 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 33 1 0 0 0 0 + 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S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1130 2.9100 25.8340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4020 1.3370 25.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7660 0.9820 24.4600 N 0 0 1 0 0 0 0 0 0 0 0 0 + 10.1500 1.2810 24.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1110 0.5550 23.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4520 0.9360 23.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3740 0.3080 23.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9620 -0.7390 22.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1290 -1.5560 21.3220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6420 -1.1510 22.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6950 -0.4870 23.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2210 -0.8390 22.9700 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.4750 -0.4470 24.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6380 -0.0650 21.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1780 0.9500 21.3320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4850 -0.5820 21.2780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7410 -0.1180 20.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5520 0.6540 20.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9790 0.8730 21.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8540 1.6370 21.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2530 2.2320 20.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7640 2.0500 19.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9120 1.2430 19.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4610 0.9840 17.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5380 0.2410 17.7640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1520 -0.2810 18.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9357 5.2962 21.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6822 4.8839 21.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5516 5.2060 24.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0124 5.6954 25.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2014 3.6844 24.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8411 5.2718 24.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7068 3.7629 23.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8402 2.4449 22.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4310 3.2197 22.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3231 2.3646 24.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3175 0.9557 25.8824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7754 1.7372 24.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4036 0.6337 23.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3449 -1.9823 21.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1101 -1.9193 22.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8346 -1.0427 25.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3934 -0.6027 24.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1180 -1.3839 21.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4384 0.4296 22.5351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4288 1.7790 22.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3736 2.8441 20.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2891 2.5252 18.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9711 1.4193 17.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0362 -0.8758 18.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 36 1 0 0 0 0 + 4 37 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 38 1 0 0 0 0 + 5 39 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 40 1 0 0 0 0 + 7 41 1 0 0 0 0 + 7 42 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 43 1 0 0 0 0 + 8 44 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 2 0 0 0 0 + 9 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 45 1 0 0 0 0 + 13 46 1 0 0 0 0 + 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20.9100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4240 -0.0720 19.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9200 -0.1540 18.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4170 0.5490 17.5350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3760 1.3480 17.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8030 1.4780 19.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3360 0.7780 20.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8130 0.9980 21.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5330 -1.2790 22.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7370 -0.6870 23.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0140 -1.0070 22.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1330 -0.3330 23.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5040 -0.7180 22.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6730 -1.3870 21.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9130 -2.1580 22.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9640 0.6750 24.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7040 0.9800 24.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5970 0.2940 24.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5526 -1.5978 21.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7501 -0.8174 18.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9604 1.9230 16.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9459 2.1199 19.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0095 1.7489 21.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4186 0.0510 21.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6297 1.3543 22.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6790 -1.2810 23.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7571 -2.3108 22.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1383 -1.7980 22.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3103 -0.0230 23.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7910 -1.6051 20.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5182 -1.1126 20.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2094 -2.9493 23.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9367 -2.4568 23.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8224 1.2262 24.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5836 1.7508 25.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6166 0.5253 24.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 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4.3280 1.5910 20.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0470 1.9490 19.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8600 1.5240 18.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9650 0.7320 18.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9570 0.2170 17.9960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8090 -0.4120 18.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5510 -0.4030 23.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5990 0.4000 23.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8630 -0.3880 23.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5930 -0.8450 22.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8600 -1.8600 23.2780 S 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4600 -1.6990 24.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3710 -0.8700 25.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0500 -1.5280 23.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6720 -2.7700 23.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2770 -3.8190 24.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9970 -1.3660 24.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6020 -2.4190 25.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2530 -3.6470 25.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0080 -4.6780 26.3000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8770 -4.8900 27.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7820 -4.3920 26.7940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0660 -5.7070 28.0960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9950 -6.0420 29.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6753 -1.8506 20.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4201 -1.3665 21.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6422 0.5053 22.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6841 1.9373 21.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1857 2.5652 19.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6387 1.8025 17.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8206 1.2579 22.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2394 0.7630 24.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3890 -0.5911 21.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9847 -2.1765 25.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9419 -0.6091 26.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4656 -2.9141 22.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7662 -4.7779 24.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4892 -0.4154 24.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7848 -2.2876 26.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7510 -5.3337 26.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9740 -6.0978 28.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3779 -6.7215 29.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6169 -5.1231 29.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1789 -6.5349 28.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 31 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 33 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 34 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 36 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 20 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 23 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 25 2 0 0 0 0 + 22 43 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 44 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 45 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 46 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 47 1 0 0 0 0 + 30 48 1 0 0 0 0 + 30 49 1 0 0 0 0 + 30 50 1 0 0 0 0 +M END +> +CNC(=O)NC=1C=CC(=CC1)N(CC=2C=CSC2)C(=O)CN3N=NC=4C=CC=CC34 + +> +Mpro-x11798_0A + +> +ROB-IMP-e811baff-1 + +$$$$ +AAR-POS-0daf6b7e-30 + -OEChem-03302316413D + + 33 34 0 1 0 0 0 0 0999 V2000 + 22.0580 20.1830 4.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.8370 19.3380 4.2740 C 0 0 1 0 0 0 0 0 0 0 0 0 + 21.2400 17.8440 4.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4520 16.3420 5.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.9550 15.1010 6.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.5720 13.9020 5.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.1720 12.7400 6.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1560 12.7660 7.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.5450 13.9450 7.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.9440 15.1210 7.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.8170 18.2360 6.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6590 19.2410 6.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5840 17.2990 5.5370 N 0 3 1 0 0 0 0 0 0 0 0 0 + 21.9450 21.3680 4.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 20.1790 19.7630 5.4560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 22.9504 19.6468 4.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.1537 20.3809 2.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.1563 19.4932 3.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.3946 17.2663 3.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.1095 17.7320 3.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.3820 16.6883 5.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.6517 16.0784 4.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.3726 13.8735 5.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.6553 11.8051 6.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.8473 11.8543 7.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.7521 13.9698 8.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.4559 16.0536 7.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.7406 18.7874 6.3240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.9367 17.7020 7.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8237 18.7354 7.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.0061 20.0831 7.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.7360 16.8546 5.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1178 21.7796 4.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 14 1 0 0 0 0 + 1 16 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 21 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 33 1 0 0 0 0 +M CHG 1 13 1 +M END +> +OCC1CN(CC=2C=CC=CC2)CCO1 + +> +Mpro-x1163_0A + +> +AAR-POS-0daf6b7e-30 + +$$$$ +PET-UNK-7fb4f80a-1 + -OEChem-03302316413D + + 41 43 0 0 0 0 0 0 0999 V2000 + 14.1530 -1.5290 21.5930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9280 -0.7960 22.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2950 0.1450 23.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3040 0.7340 24.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9730 0.3990 24.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6090 -1.1490 22.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6100 -0.5260 23.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1590 -0.7800 22.7940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7160 -0.0460 21.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1400 1.0760 21.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7710 -0.6910 20.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9020 -0.1540 19.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1360 -0.1810 18.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3960 0.4510 17.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3550 1.1500 17.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9660 1.2500 19.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7610 0.5720 20.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3510 0.6150 21.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2100 1.2590 22.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7970 1.9310 19.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4250 1.8930 21.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1600 2.3950 21.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8350 3.9600 21.3550 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4410 4.1790 20.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9470 4.6700 21.8870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4570 4.1520 22.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3318 0.4157 23.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5681 1.4558 25.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2086 0.8641 24.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3546 -1.9050 21.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0148 -1.8596 22.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5405 -0.4442 23.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6775 -1.6707 21.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9802 -0.7567 18.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7653 1.6775 17.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9536 0.1288 22.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9141 1.2769 23.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2013 2.4776 19.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1366 5.2043 22.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3676 3.5169 22.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7331 3.8555 23.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 2 0 0 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0 + 7.0010 -3.7840 20.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4450 -2.0860 27.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3810 -2.5340 26.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8530 -4.4150 22.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5050 -5.7500 22.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5730 -6.3370 23.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9890 -5.6200 24.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3480 -4.2930 24.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2800 -3.6840 23.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3700 -3.7440 25.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0770 -2.5500 26.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7570 -3.5340 25.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4860 -2.0890 25.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4271 -3.1358 22.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5109 -3.4115 19.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5738 -2.3311 20.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1256 -4.0353 20.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7091 -2.5560 28.2588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4692 -0.9917 27.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9577 -6.3194 21.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2970 -7.3699 23.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2620 -6.0880 24.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5554 -2.6511 23.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2742 -4.6822 26.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6908 -3.7668 25.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5709 -1.7577 26.2609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4507 -2.8423 27.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 14 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 15 1 0 0 0 0 + 6 16 2 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 24 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 15 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 27 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 +M END +> +CC(=O)Nc1cccc(c1)N2CCCC2=O + +> +Mpro-x1384_0A + +> +LON-WEI-8f408cad-1 + +$$$$ +AAR-POS-0daf6b7e-33 + -OEChem-03302316413D + + 28 29 0 0 0 0 0 0 0999 V2000 + 24.9020 -14.7780 24.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.0280 -15.1140 26.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.5450 -17.4390 25.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.7980 -18.0250 25.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.0700 -19.0580 24.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.1000 -19.5010 23.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.2930 -20.7060 21.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.7820 -20.1300 19.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.9470 -21.1480 18.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.3050 -21.9510 19.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.8280 -18.9410 23.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.5460 -17.8980 24.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.3610 -16.3920 26.1440 N 0 0 0 0 0 0 0 0 0 0 0 0 + 24.9400 -19.9330 20.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 23.5200 -21.7050 20.8100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 23.8570 -14.3140 26.8880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 24.4820 -20.5810 22.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 25.2852 -13.7514 24.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.7464 -15.4813 24.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.3019 -14.8604 23.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.5656 -17.6711 25.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.0440 -19.5245 24.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.3022 -19.4993 18.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.8024 -21.3090 17.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.6497 -22.7523 19.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0572 -19.3145 22.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5630 -17.4512 24.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.7552 -16.5571 26.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 18 1 0 0 0 0 + 1 19 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 12 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 22 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 14 2 0 0 0 0 + 7 15 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 14 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 15 2 0 0 0 0 + 10 25 1 0 0 0 0 + 11 12 2 0 0 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+ 8.7224 -3.1753 26.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3629 -4.8286 27.2181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5392 0.3500 24.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3994 -1.6232 25.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7349 -3.7968 22.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0622 -6.1376 25.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0089 -5.3061 24.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2124 -5.3594 22.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1947 -6.9752 23.4638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9184 -6.3825 23.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2670 -4.6473 23.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7783 -3.9966 25.8269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9966 -5.0627 27.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 4 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 14 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 18 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 19 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 14 2 0 0 0 0 + 9 20 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 15 1 0 0 0 0 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7.7050 -0.3290 21.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1140 0.3960 17.8170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5180 1.0170 21.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0879 0.3518 23.8597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2160 -1.3131 23.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3392 0.8584 22.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9468 -1.8856 21.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9668 -0.5369 21.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6093 -2.7376 23.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5747 -2.0725 21.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4545 -1.6538 24.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2925 -0.2231 23.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2244 -0.6523 25.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1147 0.8017 24.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1704 -1.5491 24.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8700 0.1584 25.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3538 0.8209 21.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2599 1.5990 19.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4548 1.2871 16.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7085 -0.4797 18.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2582 -1.0161 21.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 14 1 0 0 0 0 + 1 16 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 13 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 31 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 33 1 0 0 0 0 + 14 34 1 0 0 0 0 +M END +> +O=C(CC1CCCCC1)NC=2C=CC=NC2 + +> +Mpro-x0678_0A + +> +ALE-HEI-f28a35b5-9 + +$$$$ +ALP-POS-fe871b40-11 + -OEChem-03302316413D + + 43 46 0 1 0 0 0 0 0999 V2000 + 9.1360 1.2460 20.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6260 0.2270 21.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1590 -0.4520 22.7640 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.6550 -0.3070 22.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5410 -0.9850 22.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9030 -0.8180 22.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9970 -1.5370 21.1330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3840 0.0060 23.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7200 0.1630 23.4030 F 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5450 0.6970 24.1050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1830 0.5360 23.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3920 1.2370 24.8100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0630 1.5070 24.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3720 0.2330 23.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8230 -1.8360 22.5710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9790 -2.7050 23.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5390 -0.3670 20.9140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7760 0.0850 19.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6330 0.9100 20.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1880 1.2620 21.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1100 2.0840 21.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4230 2.5930 20.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8100 2.2810 19.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9240 1.4330 18.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3890 1.0970 17.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4410 0.3270 17.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1040 -0.1590 18.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1634 -1.6420 21.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9368 1.3463 24.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4790 1.9740 25.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1219 2.1955 23.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3020 -0.4523 24.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3609 0.4755 23.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6897 -3.7281 23.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0296 -2.6978 24.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3376 -2.3563 24.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2418 -1.2213 21.3404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7083 0.8750 22.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7898 2.3398 22.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5742 3.2421 20.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2629 2.6836 18.3424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8518 1.4938 16.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9593 -0.7890 18.2862 H 0 0 0 0 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0 0 0 0999 V2000 + 3.8630 2.0700 19.5890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8270 1.2310 19.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2660 0.1470 19.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7040 -0.5050 18.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4380 1.3570 17.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1890 -0.7300 19.5570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3730 0.5000 17.4690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5462 1.7962 20.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2258 3.0010 19.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8425 0.0227 20.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4480 -1.2039 17.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1386 2.1711 17.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 8 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 10 1 0 0 0 0 + 4 6 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 7 2 0 0 0 0 + 5 12 1 0 0 0 0 +M END +> +NC=1C=NC=NC1 + +> +Mpro-x0995_0A + +> +AAR-POS-d2a4d1df-18 + +$$$$ +EDJ-MED-e69ed63d-13 + -OEChem-03302316413D + + 55 58 0 1 0 0 0 0 0999 V2000 + 10.4840 2.6530 24.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2100 1.5300 24.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9430 1.0080 24.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0200 1.6150 25.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2700 2.8590 24.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2240 3.2030 25.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8210 3.5330 23.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2700 3.5240 22.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2500 4.6180 22.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8720 5.9970 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 0.7100 23.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5130 1.1530 23.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4380 0.4410 22.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0460 -0.7250 22.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2060 -1.6080 21.2240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7450 -1.1880 22.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7890 -0.4440 22.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3200 -0.7960 22.8400 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.6040 -0.3700 24.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7070 -0.0120 21.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1950 1.0410 21.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5820 -0.5590 21.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8070 -0.0700 20.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6350 0.7070 20.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0990 0.8840 21.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9760 1.6290 21.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3610 2.2250 20.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2400 2.9650 21.0060 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8040 2.1050 19.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9570 1.3180 19.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4670 1.0850 17.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5320 0.3420 17.6910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1700 -0.2150 18.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2692 0.8548 25.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5960 1.8852 26.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6479 4.0673 24.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0895 3.6659 21.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7881 2.5517 22.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7822 4.4897 21.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4821 4.5352 23.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0934 6.7591 22.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3374 6.1395 23.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6375 6.0941 21.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8129 2.0588 24.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4549 0.7935 22.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4707 -2.1193 21.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1956 -1.8767 22.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5176 -0.4412 23.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9014 -1.0438 24.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2643 -1.4080 21.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5887 0.4210 22.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5730 1.7503 22.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2896 2.5979 18.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9540 1.5431 17.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0345 -0.8250 18.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 34 1 0 0 0 0 + 4 35 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 37 1 0 0 0 0 + 8 38 1 0 0 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21.1760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7650 0.4040 21.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3000 -0.3310 22.8900 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8000 -0.3650 22.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7210 -1.0770 22.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0600 -0.7590 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2230 -1.5800 21.2970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5010 0.2160 23.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5800 0.8960 23.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2350 0.5940 23.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2100 1.1420 24.5840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9870 0.4530 24.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6930 -1.7430 22.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4180 -1.5240 21.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6790 -0.2760 21.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8590 0.1350 20.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1960 -0.1610 18.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5350 0.2780 17.6940 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4700 1.0400 17.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7160 0.9570 20.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2900 1.3690 21.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2160 2.1910 21.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8580 2.6250 22.9390 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9990 1.4210 19.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8780 2.2640 19.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4950 2.6410 20.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3985 -1.8584 21.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5539 0.4436 23.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9063 1.6493 24.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6714 -0.2413 24.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1869 1.1844 23.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3857 -2.4045 22.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4611 -2.1797 23.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2453 -2.3586 21.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5481 -1.4142 22.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0562 -0.7930 18.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9271 1.3926 17.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8118 1.0341 22.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3194 2.6126 18.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6384 3.2834 20.7640 H 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 9.0740 -0.1480 21.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7540 -0.3430 21.1730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9630 -0.0260 20.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4930 0.0810 18.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8310 0.5930 17.7130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5900 1.0300 17.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9730 0.9750 19.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6530 0.4360 20.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0190 0.4260 21.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7680 -1.1760 22.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9660 -1.6160 23.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1940 -2.7650 24.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2730 -3.1720 25.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0810 -2.4670 25.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2300 -2.9220 26.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5150 -4.0840 27.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6530 -4.7950 26.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5560 -4.3610 25.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6620 -5.1290 25.5470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4800 -4.7090 24.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2990 -3.5600 23.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2677 -0.7701 21.9353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5006 -0.2718 18.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0386 1.4493 17.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9669 1.3487 19.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0209 0.8852 21.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9262 -0.6115 21.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6472 0.9969 22.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0095 -2.0527 21.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6976 -0.7331 22.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5991 -0.8676 23.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8449 -1.5592 24.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3255 -2.3732 26.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8298 -4.4298 27.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8636 -5.6935 27.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3556 -5.3070 24.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0209 -3.2873 23.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 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3.4490 24.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8010 4.0940 25.2550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9360 3.7000 23.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1710 4.6440 22.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4330 0.9750 23.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8000 1.2430 23.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6590 0.3900 22.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1500 -0.7440 22.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2270 -1.8000 21.3980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8020 -1.0540 22.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9270 -0.1750 22.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4140 -0.3650 22.8560 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.8300 0.1450 24.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8100 0.4660 21.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1880 1.5660 21.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7680 -0.2310 21.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5940 -1.5520 21.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9410 -1.7990 22.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9200 0.2350 20.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7880 1.0480 20.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3780 1.3850 21.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2890 2.1830 21.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5580 2.6890 20.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9130 2.3930 19.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0270 1.5590 19.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4380 1.2100 18.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4920 0.4490 17.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2010 -0.0180 18.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6235 1.6228 25.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9848 2.7262 26.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7059 3.2229 22.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5883 4.6890 21.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1218 4.3170 22.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2234 5.6408 23.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1900 2.1231 24.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7156 0.6078 22.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4340 -1.9636 21.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7316 0.1180 24.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1744 -0.5103 25.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7799 -1.5318 22.5634 H 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 7.4420 -0.1250 18.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9990 0.0590 24.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6100 -2.0480 22.9700 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.1420 -1.0730 21.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5260 -1.3520 24.2640 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4570 0.9790 21.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9280 -0.4080 21.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4110 1.2990 21.0780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8060 -0.4030 22.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5280 0.9040 18.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4552 -2.5225 24.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5433 -0.9400 23.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3895 0.9168 22.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1478 1.6091 19.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3738 -0.6217 18.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8263 0.7824 23.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2913 0.3633 24.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2912 -3.0983 22.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0008 -0.5846 21.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 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25.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7193 -6.4152 23.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6899 -4.7199 23.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5795 -6.9532 22.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2859 -6.1769 21.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6356 -3.8860 22.2262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5518 -5.5812 22.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0211 -4.0492 24.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7503 -3.2618 23.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2353 -3.1457 19.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5104 -2.8938 20.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1153 -4.3844 20.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 12 2 0 0 0 0 + 10 24 1 0 0 0 0 + 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0 0 0 0 0 0 0 + 3.7050 1.9650 19.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8710 1.3000 19.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1940 1.1870 17.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1740 0.4350 17.3170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9050 -0.2540 18.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4825 -0.8990 23.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9436 -2.0697 22.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1578 0.6212 24.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5254 1.2215 24.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2583 0.1394 23.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2298 -2.1564 21.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0629 -1.6319 20.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8424 0.1772 22.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4802 2.3954 21.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0793 2.5112 18.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6025 1.7507 17.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6759 -0.8997 17.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 8.6750 -0.7990 22.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2720 -0.0190 21.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8590 1.0050 21.0120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1960 -0.5220 20.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7290 0.0220 19.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7360 0.9760 19.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0560 1.6960 20.4450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1510 -0.2640 18.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4340 0.4810 17.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5990 1.1960 18.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9038 0.2602 23.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1993 1.4255 24.6702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8178 0.8947 24.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8192 -2.0323 21.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4888 -1.8702 22.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0820 -0.4535 23.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7220 -1.3164 21.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4541 1.3672 21.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2248 2.7765 20.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9770 1.4864 20.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9305 -0.9686 17.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8812 1.8848 17.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 19 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 21 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 15 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 25 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 28 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 29 1 0 0 0 0 +M END +> +CN1C=NC=C1NC(=O)CC=2C=CC=C(Cl)C2 + +> +Mpro-x11473_0A + +> +PET-UNK-8df914d1-4 + +$$$$ +EDG-MED-70ae9412-1 + -OEChem-03302316413D + + 56 60 0 1 0 0 0 0 0999 V2000 + 9.2510 1.3630 21.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8590 0.2550 21.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9470 -0.4060 20.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8900 -0.0240 19.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8630 0.8840 20.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5330 1.1170 21.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4520 1.8810 21.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6570 2.4640 21.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9420 2.2860 19.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0420 1.4850 19.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3190 1.1820 17.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2680 0.3540 17.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0040 -0.2410 18.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4800 -0.4700 22.6480 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.7840 0.1610 23.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3330 1.5360 24.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7460 1.5070 24.4580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9810 -0.1700 22.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5080 0.8150 23.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8620 1.1070 23.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7190 0.4050 22.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8640 -0.8880 21.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2110 -0.5760 21.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2720 -1.3640 20.7780 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2890 -2.0070 22.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4570 -2.5890 23.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5520 -3.3890 24.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9710 -4.2830 23.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1920 -3.0360 25.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7200 -3.9530 26.9600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8200 -4.7210 26.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9970 -5.4730 27.9280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9500 -5.1570 28.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1590 -4.2260 28.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0459 -1.3989 20.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1456 0.6839 22.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2140 2.0326 23.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8061 3.0633 21.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3245 2.7592 18.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7151 1.6587 17.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7500 -0.9500 18.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7069 0.2469 23.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9396 -0.4928 24.7489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1461 2.1983 23.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8146 1.9297 25.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2442 1.8760 24.2219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7768 0.6230 22.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4989 -1.6827 21.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2749 -2.2366 22.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0288 -2.4558 21.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2882 -2.3789 24.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5839 -2.0308 26.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0954 -3.0281 26.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4816 -4.7204 26.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7833 -5.5918 29.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2663 -3.7849 28.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 35 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 36 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 37 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 38 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 39 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 40 1 0 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-0.8660 22.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5590 0.0260 23.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7600 0.5280 23.9220 F 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2750 -1.3230 22.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1030 -0.8960 22.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1970 -0.0290 23.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4210 0.4410 24.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7580 -1.3070 22.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2220 -0.2640 21.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4800 0.9330 21.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5540 -0.7680 20.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5300 -0.2120 19.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5650 0.6940 19.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2410 0.7600 21.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2270 1.5590 21.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4890 2.3300 20.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7630 2.3070 19.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8010 1.4860 18.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0530 1.3360 17.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9300 0.4880 17.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6260 -0.2670 17.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2256 -2.0154 21.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2964 0.2835 24.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4810 1.1211 25.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8653 -2.2638 21.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0489 -1.4277 22.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8306 -1.6914 19.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8047 0.1694 21.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9984 1.5898 22.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6902 2.9543 21.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1842 2.9197 18.8067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4925 1.9547 16.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3206 -0.9789 17.5120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 14 2 0 0 0 0 + 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21.2320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5290 -0.0080 20.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0620 -0.0540 18.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5130 0.5010 17.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3890 1.1820 17.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3070 0.7120 20.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7410 1.3530 19.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6170 2.1940 19.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0710 2.3750 20.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6990 0.9120 21.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5920 1.7150 21.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8930 1.7600 22.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4730 1.3300 23.9600 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6420 2.2060 22.9810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1720 0.4580 23.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3268 1.4179 24.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0140 0.6687 24.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3801 -2.1177 21.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0716 -2.0970 22.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4917 -1.0649 23.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6792 -0.6951 21.9656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9955 -0.5812 18.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9391 1.6347 16.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1860 2.6991 18.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2254 3.0364 20.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1129 0.4249 22.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1307 2.2034 23.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2116 2.5443 22.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 26 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 17 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 34 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 36 1 0 0 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14.1350 -1.8080 21.4900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6980 -1.0680 22.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8130 -0.1840 22.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6520 0.1760 24.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3020 -0.3420 22.8570 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.7390 0.4530 21.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1360 1.5340 21.2830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8460 -1.7820 22.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5190 -1.5600 21.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7060 -0.2540 21.1450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8650 0.1990 20.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7230 0.9920 20.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2790 1.2840 21.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1850 2.0760 21.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4870 2.6250 20.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8710 2.3670 19.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9880 1.5360 19.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4250 1.2180 17.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4830 0.4580 17.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1790 -0.0270 18.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6670 3.2105 22.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5400 4.4881 21.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0535 4.1308 22.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0686 5.5499 22.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3046 2.1627 26.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4225 0.7589 26.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2598 3.7533 27.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3777 2.3495 27.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0637 2.0779 24.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6104 0.5555 22.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3351 -1.9741 21.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8981 -0.5190 24.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5609 0.2112 24.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5718 -2.2794 21.8528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7088 -2.3817 23.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3329 -2.3502 21.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6855 -1.5268 22.5161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8135 0.8743 22.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8600 2.2771 22.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6341 3.2607 21.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3181 2.8004 18.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8623 1.6189 17.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0443 -0.6359 18.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 35 1 0 0 0 0 + 4 36 1 0 0 0 0 + 4 37 1 0 0 0 0 + 4 38 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 8 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 39 1 0 0 0 0 + 6 40 1 0 0 0 0 + 7 41 1 0 0 0 0 + 7 42 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 43 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 44 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 45 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 46 1 0 0 0 0 + 18 47 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 22 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 24 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 48 1 0 0 0 0 + 22 49 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 34 1 0 0 0 0 + 26 27 1 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 12.3770 0.9500 23.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3160 0.2510 23.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9100 -0.8350 22.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0980 -1.7530 21.4310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5820 -1.2150 22.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6220 -0.4910 22.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1520 -0.8190 22.8030 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.4080 -0.4780 24.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5770 -0.0100 21.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0280 1.0910 21.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5140 -0.5800 21.0250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7520 -0.0540 19.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6070 0.7410 20.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0940 0.8870 21.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9970 1.6570 21.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3890 2.3080 20.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2980 3.0740 21.0580 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8120 2.2180 19.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9370 1.4070 19.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4260 1.2020 17.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4670 0.4370 17.5970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1050 -0.1650 18.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0486 0.6855 25.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3052 1.8000 26.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4929 1.9153 23.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3188 3.5658 21.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7501 5.3800 22.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4717 4.8106 24.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3269 3.7556 23.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3630 5.7863 22.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1667 4.4603 22.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8882 5.2363 23.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6850 1.7920 24.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3533 0.5514 23.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2902 -2.0692 21.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0366 -1.8921 22.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6787 -1.2103 24.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3248 -0.5242 23.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2355 -1.4776 21.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5803 0.3798 22.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6101 1.7543 22.8346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3016 2.7532 18.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9175 1.7016 17.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9568 -0.7828 18.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 34 1 0 0 0 0 + 4 35 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 38 1 0 0 0 0 + 9 39 1 0 0 0 0 + 9 40 1 0 0 0 0 + 10 41 1 0 0 0 0 + 10 42 1 0 0 0 0 + 10 43 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 44 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 45 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 46 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 47 1 0 0 0 0 + 19 48 1 0 0 0 0 + 19 49 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 50 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 33 1 0 0 0 0 + 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24.4770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9730 -0.2270 23.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9390 -0.8590 24.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7360 -0.8600 23.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2300 -1.4810 21.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4700 -0.4560 21.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9570 0.6330 20.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2420 -0.8440 20.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5570 -0.1110 19.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5170 0.7560 20.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1290 0.9920 21.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9670 -0.1680 18.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4270 0.5850 17.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3960 1.3690 17.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9120 1.4780 19.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6737 -1.4829 27.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8882 -0.1782 26.6760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7580 -1.5055 25.8343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9937 0.3077 28.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9677 1.4978 27.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1736 1.5680 27.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2884 -1.4868 27.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2153 -1.6720 25.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0788 -0.2321 27.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8900 0.9893 26.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6211 -0.2444 22.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9851 -1.3651 24.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0842 -1.8511 21.3940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5611 -2.3198 22.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8160 -1.6524 21.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9886 1.4028 22.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2927 1.7054 21.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8219 0.0401 22.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7590 -0.8529 18.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9173 1.9468 17.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0695 2.1196 19.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 27 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 29 1 0 0 0 0 + 5 30 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 7 1 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Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5350 0.9790 24.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2260 0.6210 23.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9680 -1.1450 22.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9250 -0.4360 22.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4580 -0.8050 22.6880 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.3820 -2.2830 22.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6790 -0.6330 23.9250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0120 0.4210 24.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0370 1.5450 23.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2120 0.1810 25.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8320 -1.1820 25.6660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3500 -1.6390 26.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9430 0.1480 21.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1570 1.3530 21.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3430 -0.4460 20.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3860 0.0140 19.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3990 0.9930 19.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9470 1.2060 21.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9080 2.0520 21.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2620 2.7210 20.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6600 2.5590 19.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7360 1.6940 18.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1150 1.4050 17.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0040 0.4880 17.2210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5880 -0.1980 18.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7549 1.8078 24.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4250 1.1682 24.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7537 -1.9718 21.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3350 -2.5564 22.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9812 -2.4472 21.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7756 -2.9057 23.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6385 -1.4512 24.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8277 0.3911 26.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3198 0.8243 25.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0715 -2.7003 26.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1369 -1.5212 27.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4683 -1.0491 27.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6301 -1.3924 20.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4329 0.6904 22.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5870 2.2005 22.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4350 3.3774 20.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1507 3.0949 18.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6477 1.9705 16.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2744 -0.9829 17.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 30 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 32 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 17 1 0 0 0 0 + 10 33 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 42 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 29 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 43 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 44 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 45 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 46 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 27 47 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 48 1 0 0 0 0 +M END +> +COCC(=O)NC(C)(C(=O)NC=1C=NC=C2C=CC=CC12)C=3C=CC(Cl)=C(Cl)C3 + +> +Mpro-P0630_0A + +> +MAT-POS-e9e99895-11 + +$$$$ +DUN-NEW-f8ce3686-14 + -OEChem-03302316413D + + 40 41 0 1 0 0 0 0 0999 V2000 + 11.2350 6.0920 23.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2880 5.0260 24.0020 S 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6790 4.8120 25.2800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1110 5.2940 22.9480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1100 3.5280 23.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3060 3.5800 22.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9620 2.4020 22.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5570 2.3160 23.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2180 1.1300 23.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4380 1.1680 22.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1490 -0.1240 22.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1630 -1.2590 22.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2590 -1.3860 23.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5930 -0.1220 23.9850 N 0 0 2 0 0 0 0 0 0 0 0 0 + 9.1330 -0.2040 24.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6680 -0.7130 25.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1990 -0.7110 25.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3970 0.6820 25.7050 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3460 1.6340 26.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2470 0.3890 26.5030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8460 1.2150 24.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7196 4.4214 22.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4783 5.7771 22.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7212 4.5300 22.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8964 2.4384 22.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6221 2.2908 24.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7307 -0.0008 21.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8281 -0.3684 23.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5470 -1.0622 21.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7166 -2.1995 22.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4929 -2.1480 23.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8653 -1.6997 24.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7126 0.7998 23.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7598 -0.8860 23.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0380 -1.7376 25.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0612 -0.0593 26.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7459 -1.3894 24.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2955 2.1616 24.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7132 1.3660 23.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1835 0.4517 23.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 8 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 2 0 0 0 0 + 18 21 1 0 0 0 0 + 21 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 21 40 1 0 0 0 0 +M END +> +CS(=O)(=O)NCCN1CCCC=2C=CC(=CC12)S(=O)(=O)N + +> +Mpro-x10049_0A + +> +DUN-NEW-f8ce3686-14 + +$$$$ +ALP-POS-8b8a49e1-4 + -OEChem-03302316413D + + 38 40 0 1 0 0 0 0 0999 V2000 + 6.5590 1.1670 16.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0840 0.9080 18.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9150 1.4100 18.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4630 1.6250 19.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1970 0.6970 20.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8370 0.0540 19.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6720 0.6260 20.4260 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.4360 -0.1420 21.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6680 0.2120 21.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2940 1.1100 21.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2170 -0.5370 22.9990 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.5560 0.0040 24.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1420 1.3450 24.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5590 1.2480 24.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7200 -0.3410 23.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5720 -1.0330 22.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9280 -0.7700 22.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9750 -1.6450 21.1130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2840 0.5920 23.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6440 0.8560 23.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4720 0.1690 23.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2745 1.6692 17.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6615 2.6683 20.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3829 1.4266 19.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0902 1.0768 21.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7597 -0.3102 20.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4408 -0.9718 18.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9036 0.0425 18.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0612 1.6548 20.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0234 -0.9592 21.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9890 -1.6085 22.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4740 0.1118 24.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7315 -0.7005 25.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9684 2.0436 23.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6472 1.7239 25.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1724 -1.7710 21.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0555 1.5960 24.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5338 0.3662 23.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 21 2 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 37 1 0 0 0 0 + 21 38 1 0 0 0 0 +M END +> +ClC=1C=CC=2OCCC(C(=O)NC3CCNC(=O)C3)C2C1 + +> +Mpro-x12682_0A + +> +ALP-POS-8b8a49e1-4 + +$$$$ +EDJ-MED-92e193ae-1 + -OEChem-03302316413D + + 40 43 0 1 0 0 0 0 0999 V2000 + 9.1600 0.8370 20.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6010 -0.2000 21.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0810 -1.0170 22.5300 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.2380 -0.7430 23.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5000 0.6570 24.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9280 0.8800 24.4960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5380 -0.6850 22.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8940 0.2660 23.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2320 0.6390 23.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2050 0.0720 23.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5270 -1.2630 21.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8380 -0.8780 22.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0550 -1.6170 21.1480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5200 -0.7090 20.7070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7760 -0.1150 19.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6100 0.6260 20.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1030 0.7090 21.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9710 1.4220 21.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2950 2.0890 20.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7510 2.0510 19.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9160 1.3150 19.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4250 1.2120 17.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5060 0.5140 17.3550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1530 -0.1290 18.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9975 -2.0853 22.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1718 -0.8413 23.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4998 -1.4748 24.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1124 1.3904 23.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9851 0.7843 25.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2017 1.6849 25.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5086 1.3717 24.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2384 0.3701 23.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2686 -2.0133 21.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2137 -1.6103 21.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6191 0.2014 22.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5986 1.4668 22.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3984 2.6442 20.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2196 2.5863 18.5591 H 0 0 0 0 0 0 0 0 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-OEChem-03302316413D + + 49 52 0 1 0 0 0 0 0999 V2000 + 10.6820 2.9290 24.5060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3500 1.7950 24.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0610 1.3500 24.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1250 2.1260 25.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4960 3.3410 24.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7960 4.1080 25.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7200 3.5150 23.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0530 4.5470 22.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2780 0.8850 23.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6240 1.2410 23.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5070 0.4330 22.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0460 -0.7390 22.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1690 -1.7850 21.3360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7150 -1.1080 22.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8080 -0.2800 22.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3260 -0.5930 22.8770 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.6690 -0.0460 24.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7000 0.1490 21.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0860 1.2640 21.3400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6760 -0.4960 21.0980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9110 -0.0400 20.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7660 0.7760 20.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3070 1.0820 21.5750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2190 1.8800 21.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8040 2.1810 22.9770 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5240 2.4170 20.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9430 2.1520 19.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0670 1.3240 19.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5480 1.0190 17.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6090 0.2640 17.6170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2610 -0.2460 18.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3080 1.4530 25.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6582 2.4763 26.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3717 2.9131 22.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3933 4.5015 21.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9652 4.3882 22.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2946 5.5339 22.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9766 2.1543 23.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5447 0.7156 22.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3800 -2.0305 21.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1561 -1.6762 22.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5756 -0.1032 24.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9863 -0.6499 25.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4344 -1.3921 21.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8150 0.6864 22.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6587 3.0397 20.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4111 2.5788 18.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0151 1.4287 17.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1239 -0.8641 18.4717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 32 1 0 0 0 0 + 4 33 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 35 1 0 0 0 0 + 8 36 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 38 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 39 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 40 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 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6.9340 4.5450 22.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1570 0.9700 23.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5030 1.3290 23.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3990 0.5210 22.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9510 -0.6550 22.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0730 -1.6580 21.4000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6240 -1.0370 22.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7030 -0.2050 22.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2210 -0.5070 22.9190 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.5220 0.0540 24.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6200 0.2010 21.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0150 1.3040 21.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5850 -0.4480 21.1240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7880 -0.0040 20.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6290 0.7800 20.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1380 0.9840 21.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0250 1.7360 21.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3820 2.3150 20.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2990 3.0950 21.0810 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7780 2.1650 19.5330 C 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 + 4.8661 1.5666 17.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9770 -0.7926 18.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 32 1 0 0 0 0 + 4 33 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 35 1 0 0 0 0 + 8 36 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 38 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 39 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 40 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 44 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 31 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 28 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 45 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 46 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 27 47 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 30 1 0 0 0 0 + 29 48 1 0 0 0 0 + 30 31 2 0 0 0 0 + 31 49 1 0 0 0 0 +M END +> +CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(F)C=CC23)C=4C=C(Cl)C=CC4C1=O + +> +Mpro-P2224_0A + +> +MAT-POS-e119ab4f-1 + +$$$$ +LOR-NOR-30067bb9-18 + -OEChem-03302316413D + + 26 28 0 1 0 0 0 0 0999 V2000 + 11.9170 0.2150 22.7360 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2900 -0.2120 21.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1040 -1.4970 21.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8970 -1.8170 20.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4060 -3.0750 20.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.4940 -4.1840 20.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3130 0.7650 21.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1000 0.4400 21.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8950 -0.8610 20.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7360 -1.4400 20.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9430 -2.7580 19.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0960 -3.5330 19.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4620 -0.7500 19.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5230 0.3360 18.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5430 1.2910 18.9140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9290 2.0050 17.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0500 1.5940 17.3480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4520 0.4590 18.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8835 -2.2380 21.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9456 -3.2563 19.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8119 -4.1217 21.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4962 1.7691 22.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3252 1.1850 21.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7030 -1.4832 19.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1722 -0.3083 20.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3820 2.8697 17.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 22 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 13 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 24 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 18 2 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 18 1 0 0 0 0 +M END +> +OC1C(=O)N(CC2=NOC=N2)C2=C1C=C(Br)C=C2 + +> +Mpro-x11212_0A + +> +LOR-NOR-30067bb9-18 + +$$$$ +AAR-POS-d2a4d1df-12 + -OEChem-03302316413D + + 39 40 0 0 0 0 0 0 0999 V2000 + 3.0550 2.2660 23.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3300 1.5030 22.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0000 0.2710 21.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4280 0.3880 20.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4960 -0.3840 19.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8790 -0.2690 18.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2120 1.2820 18.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7590 1.2450 19.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7800 3.2560 23.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6750 4.6960 24.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6470 4.9500 25.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.8160 4.6400 24.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7640 3.2080 23.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4130 2.8510 23.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1990 2.4010 22.4890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2440 0.5430 17.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9780 3.2140 23.1660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0150 1.4220 24.2210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5029 1.2095 23.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2298 1.9966 22.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5108 -0.5969 22.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9121 0.1114 21.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0147 -1.0580 20.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7084 -0.8539 18.1088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7141 1.9272 17.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9274 1.8514 19.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8689 2.5711 24.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4982 4.8850 25.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7589 5.3833 23.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7099 4.3074 26.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.6971 6.0056 25.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.7557 4.7845 24.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.7849 5.3297 23.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.9525 2.5235 24.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 + -2.5491 3.0807 22.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3774 1.7623 22.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.3353 3.3610 22.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2040 3.1324 21.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0679 3.8744 22.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 17 1 0 0 0 0 + 1 18 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 16 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 16 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 17 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 17 39 1 0 0 0 0 +M END +> +O=C(NCCC=1C=CN=CC1)NC2CCCCC2 + +> +Mpro-x0540_0A + +> +AAR-POS-d2a4d1df-12 + +$$$$ +TRY-UNI-714a760b-16 + -OEChem-03302316413D + + 40 41 0 1 0 0 0 0 0999 V2000 + 7.8240 -0.3630 21.3240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6430 1.0220 18.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3810 -0.0700 23.1660 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.9230 0.2880 21.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9220 -0.2540 23.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9670 -1.4490 22.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4720 -1.7190 23.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9860 -0.6440 24.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8600 0.8370 20.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4370 -0.1250 18.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0410 0.0900 20.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1540 1.2810 19.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4060 1.2160 21.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9010 1.0610 24.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7680 0.3400 17.8460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4630 1.1830 21.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4410 -1.3390 22.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4610 -0.5130 24.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5477 -1.2005 21.7955 H 0 0 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11.1900 -1.2210 22.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0900 -0.6230 22.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3150 0.3570 23.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6140 0.7190 23.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6730 -1.0590 22.3370 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.8080 -0.9160 23.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8680 0.5140 24.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2550 0.9400 24.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1120 -0.2000 21.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6280 0.8680 20.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9960 -0.7030 20.6180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2220 -0.1180 19.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2470 0.8630 19.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7170 1.0140 21.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7480 1.9520 21.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2610 2.7720 20.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7440 2.6490 19.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7350 1.7050 18.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2030 1.4920 17.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0510 0.5380 17.2740 N 0 0 0 0 0 0 0 0 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10.1180 1.1500 24.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7220 0.9540 24.4050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7680 1.8930 24.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5720 1.6260 24.4900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2010 3.2980 24.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8590 3.9330 25.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0830 5.2280 25.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6080 5.4330 24.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0490 4.2390 23.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3420 4.1480 22.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6610 -0.4790 22.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1860 -0.8210 22.7930 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.4300 -0.4410 24.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6250 0.0040 21.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1330 1.0710 21.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5350 -0.5370 21.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8280 -0.0470 19.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7040 0.8130 20.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1230 1.0530 21.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0190 1.8490 21.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4520 2.4630 20.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9780 2.2690 19.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1050 1.4260 18.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6400 1.1160 17.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6600 0.2910 17.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2290 -0.2650 18.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3012 -1.8783 21.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4023 0.5062 23.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7551 1.6069 24.5841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2658 0.7132 25.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3293 2.2289 24.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1334 3.5105 26.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5879 5.9853 25.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2809 3.9245 22.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4271 5.1048 21.9081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7848 3.3460 21.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0616 -1.8943 22.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7497 -1.0938 24.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3490 -0.5607 23.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1891 -1.3844 21.4437 H 0 0 0 0 0 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0 0 0 0 + 23 32 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 47 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 48 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 49 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 50 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 31 1 0 0 0 0 + 30 51 1 0 0 0 0 + 31 32 2 0 0 0 0 + 32 52 1 0 0 0 0 +M END +> +CN1N=CC=C1C(=O)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2 + +> +Mpro-P1079_0A + +> +MAT-POS-4223bc15-40 + +$$$$ +TAT-ENA-80bfd3e5-4 + -OEChem-03302316413D + + 36 38 0 0 0 0 0 0 0999 V2000 + 13.5420 0.5140 23.1830 F 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3510 -0.0860 23.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1030 -1.3270 22.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9430 -1.9800 23.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4900 0.5440 24.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3170 -0.1040 24.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0230 -1.3670 24.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6920 -1.9810 24.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1600 -1.8450 25.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9730 -2.6980 23.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8540 -2.3780 21.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3630 -1.1560 21.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2680 -3.8820 23.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0120 -4.5290 24.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2160 -5.6190 24.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6620 -6.1200 23.5810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9120 -5.5100 22.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7220 -4.3450 22.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0770 -3.4370 21.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6960 -3.5800 19.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9060 -4.4550 19.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2690 -2.6490 18.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7955 -1.7814 22.2389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7478 -2.9760 22.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7204 1.5212 24.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6205 0.3750 25.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8714 -0.4980 21.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0720 -1.4570 20.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5183 -0.6180 20.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4483 -4.1621 25.6833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0006 -6.1115 25.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0332 -6.9977 23.6079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4981 -5.9078 21.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8603 -2.9094 17.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9995 -1.6113 19.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3643 -2.7488 18.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 24 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 13 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 19 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 30 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 32 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 22 34 1 0 0 0 0 + 22 35 1 0 0 0 0 + 22 36 1 0 0 0 0 +M END +> +CC=1C(C(=O)CCl)=C2C=CC=CN2C1C(=O)C=3C=CC(F)=CC3 + +> +Mpro-x11590_0A + +> +TAT-ENA-80bfd3e5-4 + +$$$$ +EDJ-MED-1981ceba-4 + -OEChem-03302316413D + + 53 57 0 1 0 0 0 0 0999 V2000 + 8.8770 6.8310 22.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0900 6.0420 22.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1040 4.9990 22.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0400 4.6730 24.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5370 3.5260 22.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6910 3.3590 24.1280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7010 2.0460 25.0500 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1060 2.4750 26.3440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4720 1.3510 24.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8720 1.1240 24.4730 N 0 0 1 0 0 0 0 0 0 0 0 0 + 10.2690 1.3260 24.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5330 -0.2860 24.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2830 -0.7310 22.9450 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.7660 -0.4170 23.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2040 0.6010 23.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5530 0.9520 23.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4640 0.3050 23.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6980 -1.0890 22.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0290 -0.7120 22.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1760 -1.5300 21.2890 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7180 -0.0060 21.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2990 0.9440 21.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5300 -0.4900 21.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7660 -0.0300 20.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6050 0.7770 20.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0770 1.0480 21.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9650 1.8290 21.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3260 2.3810 20.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7930 2.1490 19.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9360 1.3370 19.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4470 1.0350 17.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5110 0.2730 17.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1390 -0.2360 18.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1065 5.1989 22.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6327 5.3509 25.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0186 4.5972 24.7912 H 0 0 0 0 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+EDJ-MED-1981ceba-4 + +$$$$ +ANT-OPE-d972fbad-1 + -OEChem-03302316413D + + 38 39 0 0 0 0 0 0 0999 V2000 + 7.5020 -2.5100 18.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9100 -1.1150 18.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7960 -0.1030 18.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7720 0.1540 19.4660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7090 -0.4410 20.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8360 0.6420 21.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0480 1.7810 21.5820 N 0 3 0 0 0 0 0 0 0 0 0 0 + 5.0380 2.6610 22.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3300 3.4710 22.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2900 3.0720 23.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4240 3.8410 23.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4840 4.6930 22.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6150 5.4610 22.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5580 5.0650 23.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6510 5.8540 23.4230 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8670 2.2610 20.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7470 1.1250 19.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7480 0.4880 17.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3204 -3.2160 18.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6016 -2.8238 18.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2886 -2.4986 17.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1258 -1.1347 19.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8128 -0.8095 18.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7464 -0.9606 20.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5312 -1.1635 20.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5194 0.2140 22.8116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8895 0.9515 21.9142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1436 1.3787 21.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2378 3.3753 22.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8025 2.1565 23.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1498 2.1545 24.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1981 3.4861 24.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7211 5.0477 21.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7586 6.3793 21.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9483 2.8651 20.2330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7289 2.8893 19.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7627 0.6450 19.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8494 1.5365 18.2290 H 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 13.3940 0.1910 23.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4890 0.8270 23.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1400 0.4810 23.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2290 1.2250 24.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8050 0.9260 24.7300 N 0 0 3 0 0 0 0 0 0 0 0 0 + 7.6080 1.9070 25.1350 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3980 1.3640 24.6240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7560 2.1780 26.5230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9710 3.2410 24.3210 N 0 0 2 0 0 0 0 0 0 0 0 0 + 8.5030 4.3790 25.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3400 3.4690 23.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1820 4.4380 23.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3500 4.4500 23.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2360 5.3230 22.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4530 6.5320 22.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6970 -0.5380 23.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2130 -0.8350 23.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.4860 -0.4470 24.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6230 -0.0640 21.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1360 0.9720 21.3940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4920 -0.6100 21.2920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7310 -0.1460 20.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5670 0.6530 20.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0110 0.8670 21.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8850 1.6250 21.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2660 2.2190 20.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7620 2.0440 19.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9130 1.2470 19.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4340 0.9780 18.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4850 0.2040 17.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1030 -0.3340 18.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3053 -2.0306 21.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4318 0.4899 23.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8345 1.6076 24.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4987 0.9491 25.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3829 2.3048 24.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7033 5.2146 24.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7675 4.6934 25.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4374 4.0828 25.5762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0953 3.8759 22.3145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9711 2.5077 22.6160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5847 7.1709 21.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3903 6.2692 22.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7892 7.0740 23.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0766 -1.9125 22.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7794 -1.1472 25.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4019 -0.5200 24.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1557 -1.4394 21.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4845 0.4244 22.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4726 1.7636 22.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3842 2.8247 20.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2727 2.5172 18.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9440 1.4320 17.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9588 -0.9645 18.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 35 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 36 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 37 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 19 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 38 1 0 0 0 0 + 7 39 1 0 0 0 0 + 8 9 1 0 0 0 0 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0 0 0999 V2000 + 13.8850 -1.9520 21.2200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7140 -1.1620 22.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1280 -0.1770 23.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1790 0.4500 23.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8410 0.1010 23.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3880 -1.5230 22.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4290 -0.8690 22.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9620 -1.1100 22.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5220 -0.3330 21.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2900 0.4020 20.7930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2110 -0.4100 21.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5230 -0.0530 19.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0640 -0.0670 18.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5120 0.5090 17.5980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3660 1.1580 17.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2930 0.6470 20.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7080 1.2860 19.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5410 2.0640 19.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9760 2.1910 20.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6860 0.8130 21.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5500 1.5680 21.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8790 1.7590 22.7160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3910 1.1360 23.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1699 0.0997 23.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4827 1.2123 24.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1108 0.5891 24.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0951 -2.3106 21.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7941 -2.1837 22.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3757 -0.7805 23.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6410 -0.7736 21.8658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0025 -0.5830 18.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9085 1.6165 16.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0924 2.5633 18.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0781 2.7786 20.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1197 0.3426 22.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7456 1.3838 24.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4107 0.0452 23.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4112 1.4993 24.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9010 -1.0610 22.2980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1220 -3.1880 23.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6400 1.0650 16.9300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7160 1.0880 23.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2090 -0.6710 22.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7230 2.0490 21.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2750 -1.3380 21.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5410 -0.7740 21.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0480 0.7630 17.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3560 -1.6400 20.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2320 1.1100 22.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6130 0.9210 23.3100 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9600 -2.4780 22.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4730 -0.2760 18.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8590 0.4020 20.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3820 1.3790 19.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4390 2.5400 24.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9910 1.5200 18.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3080 1.1970 23.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6480 -2.6370 20.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2610 -1.9860 23.2240 C 0 0 2 0 0 0 0 0 0 0 0 0 + 13.7590 0.4260 22.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3130 2.1920 20.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1036 -0.7313 21.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6829 -0.4019 22.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0490 -2.8643 24.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5760 -3.8791 24.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3694 -3.6985 22.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9002 2.0097 23.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8820 2.6627 21.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1184 -2.2928 21.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3632 -1.2765 21.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1697 -2.6049 23.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1566 -3.4425 22.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2653 -0.9343 18.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4577 2.9122 24.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1443 2.5697 24.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8164 3.1739 23.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6332 2.2203 17.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9982 -1.4762 24.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7513 0.8520 22.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9427 2.9371 19.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 17 1 0 0 0 0 + 1 28 1 0 0 0 0 + 2 8 2 0 0 0 0 + 2 9 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 18 2 0 0 0 0 + 3 19 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 19 2 0 0 0 0 + 4 29 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 31 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 13 2 0 0 0 0 + 8 26 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 11 2 0 0 0 0 + 10 15 2 0 0 0 0 + 10 27 1 0 0 0 0 + 10 34 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 26 2 0 0 0 0 + 12 36 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 24 2 0 0 0 0 + 15 16 1 0 0 0 0 + 17 25 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 22 1 0 0 0 0 + 20 27 2 0 0 0 0 + 21 23 1 0 0 0 0 + 21 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 43 1 0 0 0 0 + 25 44 1 0 0 0 0 + 26 45 1 0 0 0 0 + 27 46 1 0 0 0 0 +M END +> +COC=1C=CC=CC1OC(C)CNC(=O)C2=CC(=O)NC=3C=CC(F)=CC23 + +> +Mpro-x10525_0A + +> +MAT-POS-590ac91e-39 + +$$$$ +JAG-UCB-a3ef7265-18 + -OEChem-03302316413D + + 34 35 0 0 0 0 0 0 0999 V2000 + 8.6730 0.8720 21.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3200 -0.2870 21.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9520 -1.4570 21.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9480 -0.9610 22.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2650 -0.7200 22.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1410 -0.0540 23.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5330 0.2980 22.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6820 0.3270 24.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5290 -0.5830 24.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3840 0.0650 25.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9050 0.4980 26.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4870 -0.6350 20.1570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6320 0.0130 19.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8500 1.1300 19.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5370 1.6940 20.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3480 1.5600 18.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7480 0.7980 17.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5550 -0.1920 17.9950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1663 -2.0348 22.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4685 -2.1013 21.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6157 -1.0593 21.6065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6806 -0.0518 21.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6669 1.3891 22.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2682 -0.1861 23.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3547 0.8423 25.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5163 -0.7979 24.5128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8487 0.2175 26.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5092 0.0033 27.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0082 1.5890 26.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5045 -1.6201 19.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0232 1.0941 21.6854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9042 2.7297 20.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4478 1.6833 21.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7022 2.4182 18.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 34 1 0 0 0 0 + 17 18 1 0 0 0 0 +M END +> +CC=1C=C(C)C=C(CC(=O)NC2=NN=CN2C)C1 + +> +Mpro-x11346_0A + +> +JAG-UCB-a3ef7265-18 + +$$$$ +ALP-POS-8b8a49e1-4 + -OEChem-03302316413D + + 38 40 0 1 0 0 0 0 0999 V2000 + 5.3920 -3.1310 21.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6430 -2.6520 22.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9990 -3.0420 23.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4760 -2.9120 24.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2640 -1.6220 24.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7020 -1.5960 22.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3390 -1.4990 23.8940 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.3830 -2.5090 24.0700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5580 -2.2230 24.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8620 -1.0880 24.9860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4820 -3.4210 24.8640 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.1590 -4.0410 26.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3750 -4.7190 26.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5030 -3.8320 26.8960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9230 -2.9720 24.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3720 -2.3400 23.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7000 -1.9810 23.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2560 -1.2700 21.9360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8490 -3.2210 25.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1790 -2.8460 25.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6050 -2.2140 24.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1023 -3.4651 23.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6148 -2.8971 25.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1238 -3.7668 25.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5746 -0.7688 24.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7447 -1.6107 25.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5023 -1.8071 21.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2457 -0.6221 22.2740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7952 -0.5022 23.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2114 -3.4427 23.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2653 -4.1732 24.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8309 -3.2472 26.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3534 -4.7808 26.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1347 -5.0859 27.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6421 -5.5689 26.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6830 -2.1320 22.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8761 -3.0456 26.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.6349 -1.9064 24.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 27 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 21 2 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 37 1 0 0 0 0 + 21 38 1 0 0 0 0 +M END +> +ClC=1C=CC=2OCCC(C(=O)NC3CCNC(=O)C3)C2C1 + +> +Mpro-P0026_0A + +> +ALP-POS-8b8a49e1-4 + +$$$$ +ERI-UCB-a0b0dbcb-4 + -OEChem-03302316413D + + 47 50 0 0 0 0 0 0 0999 V2000 + 6.5890 1.0860 16.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9110 0.8600 17.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1240 -0.2520 18.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9280 1.7350 18.2200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1900 1.6280 19.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4340 0.5520 20.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7240 0.4770 21.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7520 1.4190 21.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4930 2.4510 20.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2120 2.5710 19.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4280 -0.4370 19.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6270 -1.7090 20.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0790 -2.7340 20.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4060 -1.6910 21.7110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4160 -2.7740 22.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8320 -3.3050 22.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3440 -0.6010 22.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7460 -1.1560 22.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7630 -2.2040 23.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9460 -2.4610 23.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9580 -3.3610 24.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1350 -3.6080 25.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3050 -2.9720 25.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1380 -1.8260 23.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3170 -2.0910 24.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5940 -1.4710 23.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5640 -2.3630 23.6470 F 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0160 -0.5420 24.5830 F 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5010 -0.8770 22.5370 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8724 -0.9814 18.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7283 2.5036 17.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9327 -0.3176 22.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1933 1.3448 22.6783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7233 3.1717 21.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0156 3.3915 19.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0430 -2.3899 23.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7647 -3.5899 22.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8449 -4.0140 23.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1487 -3.8202 21.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3191 0.1361 21.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0518 -0.1146 22.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0650 -1.5819 21.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4339 -0.3478 22.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0475 -3.8640 25.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1371 -4.2986 26.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2158 -3.1617 25.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1425 -1.1252 22.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 11 2 0 0 0 0 + 3 30 1 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+ 9.2940 0.9510 21.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7760 -0.1140 21.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6360 -0.6070 21.0340 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9000 -0.0850 19.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7480 0.7200 20.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2460 0.9680 21.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1390 1.7460 21.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4840 2.3240 20.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9240 2.1120 19.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0590 1.2970 19.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5440 1.0110 17.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6010 0.2520 17.5610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2540 -0.2700 18.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3890 -0.9880 22.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8310 -0.6340 22.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1550 0.3170 23.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4630 0.7610 24.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4630 0.2490 23.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1610 -0.7250 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8550 -1.1720 22.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2733 -1.4405 21.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7463 0.5355 22.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7697 1.9130 22.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6185 2.9471 20.8068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4033 2.5688 18.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0182 1.4392 16.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1207 -0.8806 18.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8091 -0.8652 23.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3402 -2.0372 22.3302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3810 0.7146 24.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6986 1.5076 24.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4766 0.6080 23.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9425 -1.1382 21.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6315 -1.9479 21.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 25 1 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8260 2.5510 22.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0810 2.4650 21.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0620 1.9950 20.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2110 2.9040 22.4730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5250 3.8060 23.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4430 3.2140 21.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8790 4.1130 22.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1290 5.5060 22.6020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8650 6.5090 23.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9190 7.4670 23.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2250 7.1710 21.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9380 7.7550 21.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5540 6.6460 24.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3320 7.7580 25.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4340 8.7290 25.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7080 8.5860 23.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3385 0.8398 23.8019 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6455 2.5537 24.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8952 4.6408 20.9129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1245 6.3187 20.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1078 6.2917 21.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7937 4.5418 23.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8534 4.6731 23.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6068 3.3091 24.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0973 2.3469 21.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2848 3.7492 20.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7076 3.6549 23.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9953 5.7506 21.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5059 7.4270 20.8621 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2833 7.4385 22.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0296 8.8512 21.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2574 5.8883 25.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8641 7.8673 26.4154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2964 9.6098 25.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9872 9.3354 23.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 11 2 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 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21.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2180 2.3900 19.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6360 0.4980 20.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2400 1.5010 19.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8910 1.6060 18.2550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9130 0.7920 17.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5200 1.0330 16.8020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2640 -0.2570 18.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6810 -0.4450 19.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0640 -1.6570 20.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3310 -2.6450 20.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2090 -1.5860 21.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5850 -2.5900 22.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0540 -2.5510 22.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4730 -1.1790 22.6560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8130 -0.8880 22.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1240 0.4210 23.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0440 1.2110 23.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2720 2.6020 23.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8300 -1.7540 22.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1430 -1.3150 22.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4510 -0.0310 22.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4490 0.8370 23.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5318 1.3185 22.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8001 2.9970 21.2852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9077 3.1403 19.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5915 2.3255 17.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0392 -0.9451 18.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8284 -0.8201 21.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0184 -2.4075 23.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3333 -3.5858 22.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2315 -2.9436 23.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6120 -3.1550 22.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3154 3.0998 23.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9518 2.7248 24.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7247 3.0529 22.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5989 -2.7644 22.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9339 -1.9807 22.0533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 0.2968 22.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6963 1.8310 23.5244 H 0 0 0 0 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-1.2150 21.7550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6850 -0.8290 22.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7860 0.0520 23.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6290 0.4350 24.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4000 -0.0560 23.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4680 -1.3460 22.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3010 -0.9340 22.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9520 -1.3630 22.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3600 -0.3670 21.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6950 0.8170 21.3990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4260 -0.8860 20.5750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6320 -0.2160 19.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8410 -0.2760 18.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1620 0.4310 17.3350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2190 1.2520 17.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8710 1.4100 19.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5930 0.6430 20.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2150 0.7480 21.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1850 1.5490 21.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8210 2.2500 19.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4560 2.3110 20.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3810 3.0440 21.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1410 2.3740 21.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5720 4.3130 22.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7475 0.4359 24.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6856 1.1200 25.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5057 0.2485 24.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4228 -2.0665 21.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0665 -2.3312 21.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2606 -1.4744 23.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2806 -1.8728 20.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6100 -0.9443 17.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6807 1.8391 17.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7545 0.1812 22.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9235 1.5976 22.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2914 2.8562 18.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3909 3.1223 21.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7704 1.8059 20.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3232 1.6862 22.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5925 4.7513 22.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1399 4.1509 22.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1288 4.9987 21.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 26 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 34 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 36 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 24 1 0 0 0 0 + 23 37 1 0 0 0 0 + 23 38 1 0 0 0 0 + 23 39 1 0 0 0 0 + 24 40 1 0 0 0 0 + 24 41 1 0 0 0 0 + 24 42 1 0 0 0 0 +M END +> +CN(C)C=1C=CC=2C(NC(=O)CC=3C=CC=C(Cl)C3)=CN=CC2C1 + +> +Mpro-P2207_0A + +> +MAT-POS-90fd5f68-7 + +$$$$ +MAT-POS-c7771779-1 + -OEChem-03302316413D + + 40 43 0 1 0 0 0 0 0999 V2000 + 8.4920 0.9570 21.3750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1920 -0.2180 21.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6310 -0.9960 22.8270 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.0640 -0.5840 23.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1640 -1.2920 22.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4100 -0.6960 22.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7630 -1.5420 22.0150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6060 0.5590 23.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5290 1.2420 23.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2540 0.6780 23.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1510 1.4000 24.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8880 0.9270 24.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9270 1.6740 24.4370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7040 -0.5420 23.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5110 -2.4090 22.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5290 -0.9000 20.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5820 -0.4640 19.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5790 0.4990 19.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0370 0.6330 21.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0150 1.5050 21.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4860 2.2880 20.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9740 2.2010 19.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0230 1.3020 18.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5070 1.1090 17.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4020 0.1940 17.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8870 -0.5790 18.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0449 -2.2939 22.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5902 1.0038 23.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6751 2.2117 24.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3091 2.3353 24.5166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9405 -1.1170 24.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6586 -0.7260 23.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6685 -2.6853 23.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7448 -1.8755 20.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4385 0.0369 22.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6153 1.5847 22.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6802 2.9732 20.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5562 2.8238 18.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1220 1.7485 16.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5755 -1.3607 17.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 26 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 35 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 36 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 37 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 38 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 39 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 40 1 0 0 0 0 +M END +> +OC1(CC(=O)NC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34 + +> +Mpro-x12695_0A + +> +MAT-POS-c7771779-1 + +$$$$ +ALP-POS-6d04362c-1 + -OEChem-03302316413D + + 52 55 0 0 0 0 0 0 0999 V2000 + 9.0690 1.5970 21.2040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9690 0.5110 21.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3270 -0.6700 21.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4440 -0.2080 19.9780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2650 0.4630 20.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4470 0.8090 21.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3150 1.5650 20.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0100 1.9480 19.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8340 1.5930 18.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9730 0.8390 18.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9680 0.3680 17.9460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8380 -0.2670 18.6800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3860 0.2960 23.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3400 -0.9690 23.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4660 -1.1750 24.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3760 -2.4170 25.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1330 -2.0180 23.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0280 -3.2660 23.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1510 -3.4910 24.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0420 -4.7370 25.4620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1350 -5.6860 25.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1210 -4.9890 26.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9000 1.4320 23.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3200 1.7980 23.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5930 2.9350 22.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8880 3.2260 22.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9260 2.3830 22.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6720 1.2580 23.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3770 0.9710 23.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1171 -1.2942 20.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7496 -1.2666 21.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6818 0.5020 22.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6614 1.8601 21.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1198 2.5296 19.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5962 1.8951 17.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8532 -0.3604 25.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7002 -2.5610 26.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8342 -1.8572 22.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6310 -4.0801 23.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8545 -6.6158 25.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3505 -5.9043 24.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0296 -5.2578 25.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1934 -6.0433 26.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3813 -4.3423 27.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0929 -4.7713 26.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2560 2.3036 23.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8634 1.1734 24.8745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7872 3.5983 22.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0863 4.1146 21.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9324 2.6012 22.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4829 0.6028 23.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1873 0.0959 24.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 30 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 33 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 35 1 0 0 0 0 + 10 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0 0 0 0 0 0 0 0 0 + 24.0300 -20.5580 22.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.8460 -19.0710 22.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.2690 -22.1920 21.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4170 -23.3040 19.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0560 -24.6060 19.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5620 -25.4390 18.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.4320 -24.9740 17.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.7980 -23.6670 16.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.2940 -22.8360 17.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.2310 -18.8340 23.9260 N 0 3 0 0 0 0 0 0 0 0 0 0 + 22.8040 -21.2900 22.4880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 22.9540 -22.4170 20.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 21.2360 -22.7360 21.6600 O 0 0 0 0 0 0 0 0 0 0 0 0 + 24.0994 -17.1076 24.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.3807 -17.1290 23.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.8067 -17.5035 25.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.2765 -19.0910 23.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.6990 -19.4591 25.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.6951 -21.5425 24.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1234 -21.4560 23.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.4619 -20.6836 21.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.7224 -20.9665 23.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.8324 -18.5842 22.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.2209 -18.6414 21.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.1586 -24.9729 20.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.2776 -26.4529 18.7477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.0479 -25.6248 16.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.6966 -23.3001 15.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.5850 -21.8237 17.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.8489 -19.2359 24.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.8206 -21.9486 20.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 17 1 0 0 0 0 + 1 18 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 14 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 15 1 0 0 0 0 + 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0 0 0 0 + 6.4570 0.0990 19.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3730 0.9660 19.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8630 1.2720 21.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7820 2.0620 21.2910 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7720 1.9070 22.0420 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4970 0.1750 21.9600 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8850 -0.1400 18.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3220 0.4320 17.3470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2960 1.2630 17.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7810 1.5630 18.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9463 0.6420 23.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0655 1.6411 24.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7663 0.8685 24.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2119 -1.9873 21.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8944 -1.9846 21.9867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2875 -0.9278 23.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6985 -1.2613 21.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7103 -0.8192 18.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8396 1.7304 16.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9462 2.2391 18.9185 H 0 0 0 0 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0 0 + 7.8240 -3.5360 20.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7780 -1.8710 25.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0970 -1.4890 25.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0690 -2.4610 26.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7490 -3.8080 25.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7090 -5.3190 23.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4460 -5.8990 22.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5050 -4.8750 22.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7890 -4.3160 24.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0480 -5.4490 25.6210 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3600 -2.0800 26.1550 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5720 -5.0340 21.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0640 -4.5930 26.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8500 -4.6960 19.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0100 -5.0530 25.9270 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3820 -3.4811 25.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7527 -3.1508 19.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7831 -2.6965 20.9697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7747 -4.0752 20.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0093 -1.1127 25.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3598 -0.4461 26.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8821 -5.9859 23.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3075 -4.3295 23.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8242 -6.8979 22.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7590 -5.9805 21.2678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3114 -4.1871 22.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9342 -5.8548 23.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4833 -4.2694 24.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4206 -3.3050 23.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 14 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 10 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 20 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 19 2 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 16 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 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21.1350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8940 -0.2060 20.9630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8930 -1.4550 21.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1920 -2.4070 21.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0010 0.1790 19.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8490 0.9690 20.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4100 1.2990 21.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2980 2.0670 21.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5680 2.5490 20.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9470 2.2610 19.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0920 1.4620 19.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5300 1.1250 17.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6030 0.3880 17.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3140 -0.0660 18.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8547 0.2389 22.7556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5297 1.7597 24.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2732 -1.6931 21.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1600 2.3947 25.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3857 2.5684 23.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0970 -0.0570 24.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8227 0.7461 23.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4798 -3.4133 23.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1435 -2.8046 23.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7946 -2.2900 24.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9641 0.9370 22.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9823 2.3024 22.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6927 3.1571 20.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3708 2.6444 18.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9532 1.4918 16.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1894 -0.6626 18.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 30 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 31 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 36 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 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0.7750 18.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8530 0.2740 17.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6930 -0.3440 18.5810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4250 -0.3770 22.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9710 -1.5330 23.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5900 0.3130 23.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8030 -0.5850 23.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2720 -1.1180 24.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3050 -2.0370 24.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8280 -2.7500 26.0770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9120 -2.4240 23.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4600 -1.8750 22.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4130 -0.9650 22.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5610 -1.7466 20.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2308 -1.3436 21.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4525 0.5913 21.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5438 2.0693 21.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0937 2.6786 19.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5375 1.8457 17.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5916 -1.6395 24.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9205 -1.3887 23.8927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0589 -2.4410 22.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8046 1.1960 22.7521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3697 0.6324 24.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8310 -0.8148 25.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7215 -3.1388 23.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9252 -2.1578 21.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0675 -0.5465 21.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 23 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 14 29 1 0 0 0 0 + 14 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 22 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 35 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 36 1 0 0 0 0 + 22 37 1 0 0 0 0 +M END +> +CN(CC=1C=CC=C(Cl)C1)C(=O)CN2N=NC=3C=CC=CC23 + +> +Mpro-x11432_0A + +> +EDJ-MED-06d94977-2 + +$$$$ +RAL-THA-2d450e86-7 + -OEChem-03302316413D + + 34 36 0 0 0 0 0 0 0999 V2000 + 9.0090 0.8420 21.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4650 -0.1890 21.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0580 -1.0440 22.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5110 -0.7280 22.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5170 -1.4120 22.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8510 -1.1230 22.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8700 0.2580 23.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1990 0.5600 23.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1560 -0.1460 23.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4620 0.0890 23.6000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3040 -0.6570 20.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5610 -0.1220 19.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4510 0.7250 20.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9700 0.9580 21.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9140 1.7960 21.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2830 2.4380 20.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7020 2.2370 19.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7940 1.3760 19.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2790 1.1330 17.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3040 0.3380 17.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9160 -0.2700 18.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4866 -0.8735 23.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9755 -2.1012 22.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2543 -2.1842 21.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6305 -1.6529 21.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0987 0.7980 24.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4742 1.3305 24.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9310 -1.4762 21.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4457 0.4659 22.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5666 1.9609 22.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4537 3.1019 20.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1969 2.7386 18.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7825 1.6266 17.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7454 -0.9229 18.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 9 2 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 31 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 32 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 33 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 34 1 0 0 0 0 +M END +> +FC=1C=CC(CC(=O)NC=2C=NC=C3C=CC=CC23)=CC1 + +> +Mpro-P0069_0A + +> +RAL-THA-2d450e86-7 + +$$$$ +BAR-COM-4e090d3a-39 + -OEChem-03302316413D + + 36 38 0 1 0 0 0 0 0999 V2000 + 13.8630 6.9370 22.5470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6020 5.7580 22.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1540 4.6730 23.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7340 4.9100 22.1810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4130 3.7060 22.7360 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.4940 2.9090 23.5280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3480 1.6250 23.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3940 0.7300 23.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2350 -0.5740 22.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0430 -0.9830 22.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1560 1.2400 22.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0060 -0.0720 22.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8190 -0.5430 21.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7010 0.1480 21.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6540 1.3710 20.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4810 -0.7180 20.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5690 -0.1770 19.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9710 -0.1410 18.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3790 0.6130 17.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3560 1.3540 17.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8830 1.4270 19.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5090 0.6570 20.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2497 4.5758 23.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7855 4.6976 24.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9334 5.0394 21.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0579 3.1564 22.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3233 1.0444 23.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0471 -1.2779 22.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9198 -2.0076 21.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3518 1.9510 22.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8055 -1.5163 21.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8172 -1.7219 20.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9123 -0.7859 21.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8082 -0.7555 18.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8569 1.9596 17.2061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1686 0.6877 21.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 23 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 28 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 30 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 34 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 35 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 36 1 0 0 0 0 +M END +> +O=C(CC=1C=NC=NC1)NC=2C=CC=C(OC3CC(=O)N3)C2 + +> +Mpro-x2562_0A + +> +BAR-COM-4e090d3a-39 + +$$$$ +JAN-GHE-5a013bed-2 + -OEChem-03302316413D + + 32 34 0 0 0 0 0 0 0999 V2000 + 8.9480 0.9070 21.1690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5720 -0.2200 21.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9860 -0.8650 22.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4640 -0.6640 23.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9170 0.2780 23.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2540 0.6430 23.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1640 0.0520 23.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3880 -1.2980 22.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7160 -0.9310 22.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8570 -1.7470 21.2190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7440 -0.9590 20.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0800 -0.3560 19.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8960 0.3720 19.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6810 0.8480 18.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6790 0.3820 17.6000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4790 -0.3180 18.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1320 0.7930 20.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1190 1.7130 20.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8820 2.1920 19.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6580 1.7650 18.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4207 -0.4074 23.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7678 -1.9424 22.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2197 0.7313 24.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5884 1.3889 24.6848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2006 0.3551 23.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0665 -2.0737 21.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6081 -1.9301 20.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3663 -0.8145 17.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3182 0.4191 21.8339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5067 2.0623 21.4102 H 0 0 0 0 0 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26.4470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7770 3.3820 24.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5310 3.7830 23.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3820 5.2260 22.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2000 4.3270 22.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5260 0.8820 24.6020 N 0 0 3 0 0 0 0 0 0 0 0 0 + 9.9280 1.2310 24.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2740 -0.4930 24.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0660 -0.8540 22.8760 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.5300 -0.4970 23.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8990 0.5290 23.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2380 0.9120 24.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2040 0.2920 23.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5170 -1.1420 22.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8340 -0.7340 22.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0570 -1.5460 21.4760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5310 -0.1010 21.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1030 0.8820 21.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3740 -0.5910 21.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6490 -0.0990 20.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 + 14.3900 -1.3920 20.6410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1080 0.3620 22.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3890 0.9840 23.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0290 0.7440 23.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4300 1.2740 24.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1070 0.7920 25.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2180 0.6760 23.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3550 -1.5710 23.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2810 -2.6040 23.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0570 -0.3710 21.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2490 0.0100 20.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0470 0.7350 20.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5770 1.0370 21.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4390 1.7710 21.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7120 2.2340 20.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1220 1.9650 19.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2980 1.2140 19.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7940 0.9400 17.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9130 0.2730 17.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6110 -0.1790 18.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6098 -1.3492 21.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1676 0.5429 22.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8821 1.6492 24.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1959 -0.2010 25.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6382 1.4888 25.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2501 0.2484 24.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0599 1.6782 23.5561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7587 -3.5717 23.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0859 -2.6422 22.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7110 -2.3924 24.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7869 -1.1812 21.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1260 0.6820 22.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1013 1.9934 22.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8143 2.8120 20.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5436 2.3287 18.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2240 1.2975 17.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5189 -0.7290 18.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 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21.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2110 -1.3780 20.8160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2480 -1.5670 22.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8990 -2.2940 24.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6350 -1.7400 24.9360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6450 -3.6230 24.2170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1730 -4.4700 25.3030 C 0 0 2 0 0 0 0 0 0 0 0 0 + 9.8810 -5.8900 24.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6990 -5.7470 23.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8660 -4.3960 23.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6230 -4.1660 26.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1730 -4.3530 26.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2170 -3.5540 26.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0090 -4.0390 26.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2040 -5.2140 27.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5230 -5.4200 27.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3353 -0.8185 21.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7338 1.1304 22.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7390 2.5155 22.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5507 3.2040 20.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3457 2.5046 18.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0230 1.2521 16.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1476 -0.8021 18.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8617 0.8815 23.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0952 0.2071 24.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3756 2.6972 23.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1340 2.6498 24.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4698 2.3558 23.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8712 0.8842 22.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4619 -1.5230 21.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1588 -1.6810 23.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5810 -2.0549 22.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2655 -4.3467 25.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7507 -6.3012 24.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6257 -6.5457 25.6585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7126 -6.5416 23.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7537 -5.7922 24.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4140 -4.4812 22.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8883 -3.9258 23.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1075 -4.8382 27.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8597 -3.1222 26.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4219 -2.6226 25.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4148 -5.8771 27.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9731 -6.2523 27.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 39 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 40 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 41 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 42 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 43 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 44 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 45 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 18 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 46 1 0 0 0 0 + 15 47 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 48 1 0 0 0 0 + 16 49 1 0 0 0 0 + 17 19 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 22 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 50 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 51 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 52 1 0 0 0 0 + 23 24 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 53 1 0 0 0 0 + 25 54 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 32 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 33 1 0 0 0 0 + 29 55 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 56 1 0 0 0 0 + 30 57 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 58 1 0 0 0 0 + 31 59 1 0 0 0 0 + 32 60 1 0 0 0 0 + 32 61 1 0 0 0 0 + 33 34 1 0 0 0 0 + 33 62 1 0 0 0 0 + 33 63 1 0 0 0 0 + 34 35 1 0 0 0 0 + 34 38 1 0 0 0 0 + 35 36 2 0 0 0 0 + 35 64 1 0 0 0 0 + 36 37 1 0 0 0 0 + 37 38 2 0 0 0 0 + 37 65 1 0 0 0 0 + 38 66 1 0 0 0 0 +M END +> +ClC=1C=CC=2OCCC(CC(=O)N3CCCC3CN4C=CN=C4)(C(=O)NC=5C=NC=C6C=CC=CC56)C2C1 + +> +Mpro-P0805_0A + +> +EDG-MED-ba1ac7b9-21 + +$$$$ +MAT-POS-96f51285-5 + -OEChem-03302316413D + + 39 42 0 1 0 0 0 0 0999 V2000 + 13.9690 -1.7270 21.2830 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7380 -1.0680 22.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0710 -0.1680 23.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3780 0.0490 23.5790 F 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1140 0.4540 24.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4120 -1.3870 22.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4060 -0.7880 22.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7850 0.1390 23.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8870 0.7730 24.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4810 0.5660 24.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1740 -0.8340 23.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9440 -1.1240 22.6220 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.4680 -0.2600 21.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1970 0.5750 20.9240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1590 -0.3900 21.1410 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4730 -0.0170 19.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9840 -0.0620 18.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4360 0.5130 17.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3340 1.2200 17.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2830 0.7520 20.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7380 1.0170 21.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7140 1.9010 21.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2360 2.1830 22.8020 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7120 1.4050 19.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6270 2.2920 19.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1430 2.5370 20.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3903 1.1709 24.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1523 -2.1068 21.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9174 0.7563 25.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1616 1.2765 23.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4784 -1.5553 24.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0938 -0.9288 23.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8408 -2.1880 22.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5941 -0.8157 21.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9034 -0.6091 18.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8804 1.6851 16.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1323 0.5230 22.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1762 2.7815 18.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3211 3.2226 20.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 1 0 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0 + 6.8130 -0.0600 19.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3250 -0.1080 18.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3720 0.8450 23.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6800 -2.3230 22.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6430 -1.9410 24.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0200 0.5300 23.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2690 0.1450 23.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0750 0.8530 21.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4770 -0.6760 21.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1360 0.8610 21.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0530 -0.7880 22.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6250 1.1970 17.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7880 -0.8680 22.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9030 -1.7980 21.2560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4503 0.2619 24.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7975 -0.3792 25.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1148 1.8423 19.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0976 -1.9764 21.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2254 -0.6777 18.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7265 1.6373 24.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4919 -2.9613 23.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2643 -2.7644 22.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3302 1.0752 24.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3216 0.3864 23.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1924 1.5082 21.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7859 -0.1262 21.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8401 1.3088 22.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1282 -1.5420 21.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1488 1.6988 16.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 20 2 0 0 0 0 + 2 6 2 0 0 0 0 + 2 9 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 7 2 0 0 0 0 + 3 14 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 13 2 0 0 0 0 + 5 13 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 18 2 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 17 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 15 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 19 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 14 31 1 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0 0 0 0 0 + 5.7350 0.6660 20.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2460 0.8220 21.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2860 -0.1490 18.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5970 0.3970 17.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4840 1.0720 17.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0240 1.2290 19.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9196 -3.4655 26.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8691 -1.9820 24.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4026 -0.4693 23.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0161 -1.9509 25.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2011 0.4995 23.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2997 0.3669 22.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0622 -1.8183 21.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8483 -1.3360 23.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3705 -1.4313 21.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0114 1.3386 22.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3175 1.4119 21.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0518 -0.1708 22.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1842 -0.7001 18.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9154 1.5175 17.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1180 1.7852 19.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 21 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 32 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 33 1 0 0 0 0 + 19 34 1 0 0 0 0 +M END +> +CC=1C=CN=CC1NC(=O)CCC=2C=CC=C(Cl)C2 + +> +Mpro-x11513_0A + +> +ALP-POS-f13221e1-4 + +$$$$ +LON-WEI-9739a092-6 + -OEChem-03302316413D + + 57 61 0 0 0 0 0 0 0999 V2000 + 13.8030 7.8120 22.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0520 7.1770 23.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1600 7.9850 24.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8250 7.6870 24.4710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2420 8.6440 25.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1560 9.5030 25.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4090 9.0860 25.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0350 5.8320 23.5790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7330 5.0810 22.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9320 3.8640 22.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4970 5.0390 24.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7720 3.8000 24.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6370 3.0440 23.2830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3290 1.7060 23.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3400 0.7920 22.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9960 -0.4880 22.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2540 -1.5810 21.8220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9950 1.2820 22.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6690 -0.0110 22.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6830 -0.9030 22.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2210 -0.4320 22.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5080 0.2820 21.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7670 1.4460 21.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6840 -0.4840 20.6030 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6270 -0.1170 19.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6260 0.8230 20.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2270 1.0150 21.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1760 1.8310 21.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4720 2.4990 20.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8180 2.3550 19.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8970 1.5120 19.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2310 1.2480 17.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1510 0.3790 17.4260 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7930 -0.2970 18.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1888 8.6913 25.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9817 10.3536 26.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3684 9.5558 25.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8746 5.7344 21.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7137 4.7556 22.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9896 4.1879 21.6422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5136 3.2723 21.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3265 4.7283 25.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7919 5.6585 25.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4973 3.1640 25.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8620 4.1061 23.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3781 1.0836 22.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2089 1.9652 23.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4449 -1.9106 21.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1809 -1.5159 22.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7065 -0.2004 23.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8470 -1.4680 20.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7625 0.5082 22.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8906 1.9571 22.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6437 3.1379 21.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2657 2.8873 18.7647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7009 1.7908 17.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5018 -1.0477 18.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 35 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 36 1 0 0 0 0 + 7 37 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 38 1 0 0 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-OEChem-03302316413D + + 64 66 0 1 0 0 0 0 0999 V2000 + 9.2210 1.1710 20.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2290 1.1290 21.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9810 2.0390 22.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8900 3.1520 22.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6940 2.9190 24.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6030 4.1060 24.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8570 5.3350 24.4380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1330 5.5810 23.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1410 4.4770 22.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1400 0.0680 21.4390 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.4350 0.2780 20.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2950 1.0660 20.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7890 1.4310 18.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4440 0.9870 17.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5380 0.2190 17.7010 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0000 -0.1300 18.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5430 -1.3230 21.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7300 -2.3860 21.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5380 -2.2430 21.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3500 -3.7520 21.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1090 -4.3540 20.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7770 -1.4840 22.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7960 -1.4100 23.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9910 -1.5350 24.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1940 -1.7320 23.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5130 -1.8010 24.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5740 -3.0620 25.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7340 -1.8240 23.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6380 -0.5750 25.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1630 -1.8220 22.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9740 -1.7010 21.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1487 1.9557 23.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6043 3.2112 22.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0107 2.8114 25.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2970 2.0050 24.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1498 3.9668 25.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3191 4.1679 23.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5910 6.5338 23.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8483 5.6445 22.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6481 4.6636 21.9645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3841 4.4425 23.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3710 0.3145 22.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8025 1.3945 20.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9051 2.0469 18.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0523 1.2750 16.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8686 -0.7705 18.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4332 -3.6701 21.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9049 -4.4061 22.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5702 -5.3514 19.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0269 -4.4413 19.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5552 -3.7052 19.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8757 -1.2546 24.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9897 -1.4786 25.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5278 -3.0810 26.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7399 -3.0481 26.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4975 -3.9576 24.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6495 -1.8734 24.3768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6822 -2.7048 23.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7495 -0.9103 23.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5828 -0.6275 26.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6269 0.3371 24.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7939 -0.5522 26.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0827 -1.9891 21.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9732 -1.7746 20.7315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 33 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 34 1 0 0 0 0 + 5 35 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 36 1 0 0 0 0 + 6 37 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 38 1 0 0 0 0 + 8 39 1 0 0 0 0 + 9 40 1 0 0 0 0 + 9 41 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 42 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 43 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 44 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 45 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 46 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 47 1 0 0 0 0 + 20 48 1 0 0 0 0 + 21 49 1 0 0 0 0 + 21 50 1 0 0 0 0 + 21 51 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 31 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 52 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 53 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 30 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 29 1 0 0 0 0 + 27 54 1 0 0 0 0 + 27 55 1 0 0 0 0 + 27 56 1 0 0 0 0 + 28 57 1 0 0 0 0 + 28 58 1 0 0 0 0 + 28 59 1 0 0 0 0 + 29 60 1 0 0 0 0 + 29 61 1 0 0 0 0 + 29 62 1 0 0 0 0 + 30 31 2 0 0 0 0 + 30 63 1 0 0 0 0 + 31 64 1 0 0 0 0 +M END +> +CCC(N(C(C(NC1CCOCC1)=O)c1cnccc1)c1ccc(C(C)(C)C)cc1)=O + +> +Mpro-x3117_0A + +> +LON-WEI-adc59df6-39 + +$$$$ +LON-WEI-b8d98729-43 + -OEChem-03302316413D + + 63 65 0 1 0 0 0 0 0999 V2000 + 9.3800 1.4240 21.1060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3210 1.4150 21.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2770 0.3160 21.4760 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.5870 0.4900 20.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3790 1.1640 20.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8530 1.4820 18.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5590 1.0960 17.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7170 0.4280 17.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2020 0.1360 18.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7550 -1.0620 21.7610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9290 -1.2390 22.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2900 -1.2880 22.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9990 -1.3790 23.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5030 -1.4280 23.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8670 -2.4750 24.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1840 -1.7800 22.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0060 -0.0690 23.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1860 -1.4030 24.3610 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8360 -1.3150 23.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0280 -2.1900 21.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8170 -2.0960 21.2270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7570 -3.4900 21.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0890 -4.3680 20.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9610 2.3580 22.6300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7460 3.4520 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4700 4.7440 22.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2510 5.8020 23.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3010 5.5730 23.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9890 6.6970 24.3020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0770 6.5700 25.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5840 4.2890 24.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8070 3.2110 23.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0670 1.8440 24.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4904 0.5057 22.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8468 1.4417 20.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9183 2.0161 18.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1546 1.3468 16.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1320 -0.4104 18.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6686 -1.2582 21.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9589 -2.4993 24.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3885 -2.2158 25.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5154 -3.4637 24.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2737 -1.8146 22.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8290 -2.7623 21.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9390 -1.0164 21.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0962 -0.1098 24.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7613 0.6999 23.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5224 0.1817 24.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7830 -3.2670 20.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7880 -4.0415 22.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6619 -5.2995 19.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0637 -4.6063 20.4064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0587 -3.8319 19.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0479 2.2730 23.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6488 4.9188 21.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0427 6.8041 22.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5144 7.5611 25.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7088 6.1439 26.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8438 5.9070 24.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4170 4.1249 25.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2644 1.1291 23.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9401 1.8906 25.2115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1860 1.5158 25.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 35 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 36 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 37 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 38 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 19 2 0 0 0 0 + 12 13 2 0 0 0 0 + 12 39 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 17 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 15 42 1 0 0 0 0 + 16 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 16 45 1 0 0 0 0 + 17 46 1 0 0 0 0 + 17 47 1 0 0 0 0 + 17 48 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 49 1 0 0 0 0 + 22 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 23 52 1 0 0 0 0 + 23 53 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 54 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 32 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 55 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 56 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 31 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 57 1 0 0 0 0 + 30 58 1 0 0 0 0 + 30 59 1 0 0 0 0 + 31 32 2 0 0 0 0 + 31 60 1 0 0 0 0 + 32 33 1 0 0 0 0 + 33 61 1 0 0 0 0 + 33 62 1 0 0 0 0 + 33 63 1 0 0 0 0 +M END +> +CCC(=O)N(C(C(=O)NC1=C(C)C=C(OC)C=C1)C1=CN=CC=C1)C1=NOC(=C1)C(C)(C)C + +> +Mpro-x2694_0A + +> +LON-WEI-b8d98729-43 + +$$$$ +MAT-POS-8a69d52e-7 + -OEChem-03302316413D + + 42 45 0 1 0 0 0 0 0999 V2000 + 9.2200 1.5100 21.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8870 0.4220 21.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5390 -0.1420 23.0210 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.0480 -0.1110 22.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7240 -0.9810 22.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0930 -0.8760 21.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8990 -1.8800 20.7110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8240 0.0520 22.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1720 0.9060 23.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7990 0.8230 23.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2350 1.7110 24.4910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8150 1.9010 24.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0810 0.5820 24.3110 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.5720 0.8040 24.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9440 -0.3660 21.2070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0850 -0.0500 20.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8190 0.5480 20.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2970 0.6760 21.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1080 1.3120 21.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3870 1.8550 20.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8430 1.7490 19.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0610 1.0810 19.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5900 0.9420 18.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7530 0.3630 17.7760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4680 -0.1150 18.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2326 -1.1947 23.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1773 -1.7327 21.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8952 0.1121 22.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7328 1.6359 24.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4817 2.4166 25.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5774 2.5195 23.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3550 -0.0465 25.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0568 -0.1642 24.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2902 1.2877 25.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2807 1.4490 23.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8442 -1.2800 21.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8467 0.2653 22.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7259 1.3929 22.9839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4561 2.3664 21.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2705 2.1779 18.8299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0102 1.3322 17.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4128 -0.5866 18.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 25 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 37 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 39 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 23 41 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 42 1 0 0 0 0 +M END +> +C[C@@H]1COC2=C(C=C(Cl)C=C2)[C@@H]1C(=O)NC1=C2C=CC=CC2=CN=C1 + +> +Mpro-x12073_0A + +> +MAT-POS-8a69d52e-7 + +$$$$ +BEN-DND-c852c98b-5 + -OEChem-03302316413D + + 45 48 0 1 0 0 0 0 0999 V2000 + 14.2290 -1.6050 20.8670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1600 -0.7830 21.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6640 0.2200 22.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7940 0.9720 23.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8090 -1.0690 21.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9170 -0.3080 22.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4350 0.6980 23.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6690 1.4110 24.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2340 1.3130 24.2720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7680 -0.0770 23.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4200 -0.5280 22.6060 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.8090 0.2080 21.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2180 1.3060 21.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7590 -0.4260 20.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9100 0.0420 19.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1260 -0.1590 18.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3740 0.3550 17.4700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3430 1.1080 17.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7920 0.8510 20.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9890 1.4050 19.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8970 2.2390 19.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6060 2.5020 20.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4600 1.1450 21.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3840 1.9450 21.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9340 2.1910 23.5100 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6000 1.6910 23.6950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9790 1.6520 24.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9110 3.9340 23.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7257 0.4165 22.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1717 1.7701 24.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4448 -1.8801 21.3189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7760 1.6032 25.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9043 2.0049 23.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0495 -0.7720 24.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6743 -0.0760 23.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2324 -1.6046 22.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5604 -1.3425 21.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9644 -0.7768 18.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7317 1.5231 17.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2874 2.6719 18.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7728 3.1417 21.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0554 0.7384 22.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6371 4.1840 24.7406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9081 4.3411 23.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1735 4.3703 23.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 30 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 31 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 32 1 0 0 0 0 + 9 33 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 34 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 37 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 20 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 23 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 40 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 41 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 42 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 27 2 0 0 0 0 + 25 28 1 0 0 0 0 + 28 43 1 0 0 0 0 + 28 44 1 0 0 0 0 + 28 45 1 0 0 0 0 +M END +> +CS(=O)(=O)C=1C=CC=2C=NC=C(NC(=O)C3CCOC=4C=CC(Cl)=CC34)C2C1 + +> +Mpro-P0124_0A + +> +BEN-DND-c852c98b-5 + +$$$$ +MIC-UNK-45817b9b-1 + -OEChem-03302316413D + + 39 42 0 1 0 0 0 0 0999 V2000 + 9.1590 1.0860 21.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6430 0.0230 21.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2510 -0.8470 22.5070 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.5110 -0.5320 23.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 0.8000 24.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0310 1.4920 24.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1440 1.1980 24.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7210 -0.5570 22.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1080 0.5220 23.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4550 0.8700 23.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4130 0.1530 22.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6980 -1.2760 22.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0200 -0.9010 22.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2060 -1.7270 21.1750 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5090 -0.4710 20.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7720 0.0790 19.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6860 0.9490 20.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2330 1.2100 21.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1540 2.0190 21.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4750 2.6050 20.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8840 2.3970 19.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9990 1.5680 19.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4480 1.2850 17.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4570 0.4730 17.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0920 -0.1110 18.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1141 -1.9089 22.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4300 -0.5451 23.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7559 -1.3153 24.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4234 2.0332 24.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7507 1.6982 24.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4572 0.4171 23.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4215 -2.1248 21.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1575 -1.3187 21.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7478 0.7634 22.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8265 2.2041 22.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6164 3.2305 20.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3525 2.8687 18.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9354 1.7614 16.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9106 -0.7767 18.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 27 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 29 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 12 2 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 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0 0 0 0 0 0 0 + 9.5040 1.6940 24.4710 N 0 0 3 0 0 0 0 0 0 0 0 0 + 10.9250 1.6550 24.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9170 0.3540 24.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5860 -0.3270 23.0690 C 0 0 2 0 0 0 0 0 0 0 0 0 + 11.1120 -0.2000 23.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7040 0.8430 23.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0590 1.1050 23.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8300 0.3410 22.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9060 -1.0140 22.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2470 -0.7120 22.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2050 -1.6500 21.0300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0430 0.3740 21.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5050 1.3720 21.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9510 -0.3180 21.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7440 -1.5700 22.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0630 -1.7670 22.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0860 0.0750 20.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9340 0.9010 20.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4290 1.2700 21.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3140 2.0490 21.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6600 2.5240 20.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1020 2.1930 19.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2370 1.3610 19.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7060 0.9390 18.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7470 0.1400 17.9080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4050 -0.2690 19.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1581 5.6811 21.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1167 3.9024 21.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8621 6.0400 23.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8208 4.2613 23.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9920 2.9031 22.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4570 3.9187 22.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3214 2.6808 24.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0327 1.1974 25.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0931 -0.2505 25.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8348 0.4453 24.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5157 1.9188 24.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8757 0.5683 22.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4785 -1.8678 21.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9057 -1.4732 22.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5510 -2.4080 21.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8977 -2.2581 23.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7666 -2.3645 22.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9346 0.9292 22.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9363 2.2987 22.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7945 3.1606 20.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5818 2.5687 18.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1815 1.2910 17.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2539 -0.9201 18.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 36 1 0 0 0 0 + 4 37 1 0 0 0 0 + 5 38 1 0 0 0 0 + 5 39 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 40 1 0 0 0 0 + 6 41 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 2 0 0 0 0 + 7 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 42 1 0 0 0 0 + 11 43 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 44 1 0 0 0 0 + 12 45 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 46 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 47 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 48 1 0 0 0 0 + 19 20 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 26 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 49 1 0 0 0 0 + 24 50 1 0 0 0 0 + 25 51 1 0 0 0 0 + 25 52 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 35 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 32 1 0 0 0 0 + 28 29 2 0 0 0 0 + 28 53 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 54 1 0 0 0 0 + 30 31 2 0 0 0 0 + 30 55 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 56 1 0 0 0 0 + 32 33 2 0 0 0 0 + 33 34 1 0 0 0 0 + 33 57 1 0 0 0 0 + 34 35 2 0 0 0 0 + 35 58 1 0 0 0 0 +M END +> +ClC=1C=CC=2CN(CC3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1)S(=O)(=O)CC6(CC6)C#N + +> +Mpro-P2263_0A + +> +EDJ-MED-8bb691af-6 + +$$$$ +EDG-MED-ba1ac7b9-13 + -OEChem-03302316413D + + 63 68 0 1 0 0 0 0 0999 V2000 + 9.2980 1.2840 20.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8290 0.3730 21.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7260 -0.3040 21.1290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9110 0.0350 20.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7270 0.8040 20.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2140 1.0810 21.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0880 1.8380 21.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4220 2.3620 20.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8750 2.1230 19.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0320 1.3310 19.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5420 1.0390 17.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6180 0.2990 17.6310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2700 -0.1860 18.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4040 0.0760 22.9280 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.9470 0.1960 22.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7510 -0.6080 22.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1140 -0.3620 22.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0800 -1.2520 20.8980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7150 0.6190 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9420 1.3990 23.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5750 1.2060 23.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8830 2.1490 24.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5730 1.7580 24.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7520 1.2840 23.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9450 -1.1700 23.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2230 -2.5090 23.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2170 -2.6520 21.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4310 -3.5470 23.9120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4940 -4.6560 24.1650 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.8530 -4.4620 25.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5660 -3.7410 24.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1530 -4.9930 25.5930 C 0 0 2 0 0 0 0 0 0 0 0 0 + 9.4570 -5.7990 24.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0100 -4.5670 26.4370 N 0 3 2 0 0 0 0 0 0 0 0 0 + 8.7600 -5.4570 27.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4678 -1.1136 21.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7206 0.6879 22.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7118 2.0311 22.7148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5374 2.9641 20.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3483 2.5403 18.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0212 1.4450 16.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1419 -0.7959 18.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3138 -1.4145 21.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 + 2.8360 -1.6690 31.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4110 -4.3090 30.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9210 -3.5050 29.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3310 -2.4770 32.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6300 -2.1790 30.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2700 -2.6320 19.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6980 -2.6520 23.9440 N 0 3 0 0 0 0 0 0 0 0 0 0 + 5.9460 -4.5240 19.6300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9060 -3.6220 27.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4880 -1.9110 22.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7230 -3.5570 23.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0085 -4.4326 32.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7385 -5.1408 28.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8291 -3.6637 27.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8845 -3.4938 22.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6918 -2.2894 21.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6734 -5.1354 21.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1238 -5.1388 22.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0289 -3.3842 26.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2502 -1.1629 24.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7399 -1.0181 25.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6074 -0.6343 31.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6328 -5.3471 30.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4928 -2.0782 33.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2387 -1.5375 29.3203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8096 -2.7297 18.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0185 -1.6493 19.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3624 -2.7233 19.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3260 -3.2088 24.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2572 -1.3159 23.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8197 -1.2408 22.3784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9903 -2.9554 22.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2038 -4.1436 24.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 20 2 0 0 0 0 + 4 13 2 0 0 0 0 + 4 15 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 19 2 0 0 0 0 + 6 14 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 26 1 0 0 0 0 + 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1.6770 29.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8540 2.0100 28.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8360 2.9360 29.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6080 3.5440 30.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3820 3.2200 31.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7630 0.7150 29.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0500 0.0670 28.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2950 -1.0130 28.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4650 -1.5640 28.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5760 -1.4650 26.9500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8130 -2.5560 26.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5670 -3.8370 26.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4860 -4.5500 27.5800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2580 -5.6710 27.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8030 -5.6660 26.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3570 -4.4750 25.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6610 -0.9120 26.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1890 0.0250 25.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3420 0.5620 24.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0730 -0.5370 23.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1690 -0.2530 22.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3130 0.4120 23.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5800 -1.5150 22.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3243 0.0627 34.0558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7784 -0.1757 33.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4862 1.4116 33.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3626 -0.2171 30.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0308 1.5446 27.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2154 3.1854 28.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8206 4.2771 30.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1932 3.6954 32.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8253 0.3835 28.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8745 -2.6718 26.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5849 -2.3166 25.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4017 -6.4478 28.1314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4559 -6.4177 25.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6068 -4.1472 24.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3427 -0.3544 26.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2033 -1.7483 25.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5089 -0.5249 24.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6517 0.8694 25.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9572 1.1921 23.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0021 1.1601 24.8594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8161 0.4437 22.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1211 0.6015 22.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9754 1.3661 23.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6844 -0.2420 24.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4274 -1.3032 21.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8791 -2.2686 22.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7342 -1.8976 21.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 4 30 1 0 0 0 0 + 4 31 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 12 2 0 0 0 0 + 5 33 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 34 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 23 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 39 1 0 0 0 0 + 17 40 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 22 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 41 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 46 1 0 0 0 0 + 24 47 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 48 1 0 0 0 0 + 25 49 1 0 0 0 0 + 26 27 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 29 1 0 0 0 0 + 27 50 1 0 0 0 0 + 28 51 1 0 0 0 0 + 28 52 1 0 0 0 0 + 28 53 1 0 0 0 0 + 29 54 1 0 0 0 0 + 29 55 1 0 0 0 0 + 29 56 1 0 0 0 0 +M END +> +CC(C)OCCCN(CC1=CC=CO1)C(=O)NC2=CN(C)C(=O)C=3C=CC=CC23 + +> +Mpro-x12350_0A + +> +MAT-POS-b5746674-38 + +$$$$ +BAR-COM-0f94fc3d-41 + -OEChem-03302316413D + + 35 37 0 0 0 0 0 0 0999 V2000 + 6.5380 0.6270 17.4080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6320 -0.6450 23.4010 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4100 0.7490 19.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9440 0.5430 23.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3920 0.1360 24.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8480 1.4320 18.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2450 -0.3990 21.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5430 -0.0390 19.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0660 -0.0640 18.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5800 0.2750 24.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0740 -0.9200 22.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5400 0.7090 24.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6900 -0.0450 22.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7200 -1.1970 22.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8920 0.9580 21.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1320 -0.7780 20.7660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9050 0.6000 21.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6080 -1.2920 22.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4390 1.3500 17.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9850 -0.5850 23.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0390 -1.7330 20.8510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4210 1.2149 24.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4255 0.2715 24.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9552 2.0232 19.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9390 -0.6707 18.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6515 1.3698 25.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7428 0.1752 22.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2521 -1.8655 21.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0677 1.6861 21.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5272 0.0015 21.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7032 1.3387 22.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6954 -1.6347 21.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7132 -1.4692 23.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9912 -2.2524 22.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9897 1.8993 16.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 19 2 0 0 0 0 + 2 5 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 8 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 10 2 0 0 0 0 + 4 13 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 12 2 0 0 0 0 + 5 23 1 0 0 0 0 + 6 19 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 17 2 0 0 0 0 + 7 18 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 16 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 14 1 0 0 0 0 + 11 21 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 27 1 0 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0 0 0 0 0 0 0 0 + 5.5270 0.8410 20.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9240 1.0470 21.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2600 0.0360 18.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6650 0.5520 17.6210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5080 1.1970 17.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9160 1.3670 19.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3361 0.2341 23.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7610 1.2177 24.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3547 0.7555 24.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0693 -1.7246 21.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8656 -1.8022 22.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5389 -0.3885 23.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9612 -1.1791 21.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6260 1.6135 22.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9826 1.6079 21.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7232 0.0697 22.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1904 -0.4967 18.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0097 1.6070 16.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9837 1.9054 19.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 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23.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7500 0.7190 23.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0690 1.4950 24.8140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8640 0.8800 25.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9090 0.5180 24.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5930 -0.2920 23.0600 C 0 0 2 0 0 0 0 0 0 0 0 0 + 9.2060 -1.6650 22.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3880 -2.4980 24.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9650 0.3180 21.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4650 1.3000 21.2330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8300 -0.2790 21.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0780 0.1150 20.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5030 -0.0800 18.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8820 0.3970 17.7870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7710 1.0990 17.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1990 1.3690 19.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8680 0.8570 20.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2860 1.0960 21.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1120 1.7820 21.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9950 2.0880 19.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4680 2.2610 20.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8870 3.0280 20.8060 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5170 3.5450 19.5220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0130 2.1100 21.4680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0530 4.2980 21.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8110 5.4570 21.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9560 0.2698 22.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6075 1.5473 24.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4096 -1.6008 21.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1308 -0.0360 25.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3601 1.5809 25.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0865 -0.0818 24.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5044 1.4454 23.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0522 -3.5198 23.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4529 -2.5155 24.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7990 -2.0994 24.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4960 -1.0669 21.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4013 -0.6598 18.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2703 1.4899 17.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7820 0.7279 22.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6857 1.9516 22.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4902 2.5010 18.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1151 4.0955 22.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8225 6.2256 22.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8427 5.1523 21.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3392 5.8664 20.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 33 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 34 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 13 41 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 44 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 25 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 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0 0 0 0 0 0 0 + 7.8880 3.2230 24.0320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2280 3.5020 22.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4630 4.7890 22.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4890 -0.5300 23.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0180 -0.8470 22.9250 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.2070 -0.4910 24.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5070 -0.0850 21.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0770 0.9170 21.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3740 -0.5920 21.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6570 -0.0990 20.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4880 0.6960 20.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9240 0.9210 21.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8300 1.7250 21.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2460 2.3490 20.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7390 2.1510 19.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8650 1.3150 19.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4230 1.0710 17.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4940 0.3140 17.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0840 -0.2440 18.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1684 -1.8957 21.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2105 0.5094 23.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5383 1.5238 24.8853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0968 0.5616 26.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1451 2.1105 25.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2095 4.0293 24.5285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9912 3.5695 21.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5332 2.6811 22.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9816 4.9680 21.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6938 4.7280 23.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1519 5.6163 23.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9130 -1.9254 22.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4164 -1.2356 24.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1375 -0.5189 23.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0018 -1.4113 21.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3667 0.4494 22.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4155 1.8768 22.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3940 2.9968 20.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2671 2.6355 18.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9472 1.5295 17.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9580 -0.8534 18.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 32 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 15 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 34 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 17 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 2 0 0 0 0 + 9 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 36 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 37 1 0 0 0 0 + 13 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 14 40 1 0 0 0 0 + 14 41 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 45 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 30 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 46 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 47 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 48 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 49 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 50 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 51 1 0 0 0 0 +M END +> +CCNS(=O)(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1 + +> +Mpro-P2147_0A + +> +MAT-POS-5cd9ea36-17 + +$$$$ +LON-WEI-adc59df6-26 + -OEChem-03302316413D + + 60 61 0 1 0 0 0 0 0999 V2000 + 9.0120 1.2360 21.0310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1050 0.9570 21.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9320 1.5710 22.9800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6760 2.7690 23.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0610 3.9590 22.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0400 4.9460 22.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4490 6.1870 22.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0450 -0.0940 21.4510 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.3890 0.2040 20.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2710 1.0210 20.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8160 1.4760 18.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5040 1.0900 17.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5750 0.2920 17.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9840 -0.1460 18.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5010 -1.4750 21.7480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6880 -2.5230 21.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5250 -2.3550 21.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2800 -3.9050 21.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1660 -4.5200 20.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7510 -1.6680 22.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7820 -1.8170 23.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9940 -1.9480 24.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2000 -1.9090 23.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5370 -1.9130 24.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6610 -0.6170 25.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6400 -3.1080 25.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7380 -1.9830 23.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1540 -1.7760 22.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9490 -1.6640 21.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2741 1.1992 23.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6556 2.9096 24.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7177 2.6610 22.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6814 3.6746 21.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2319 4.3402 23.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2324 6.9522 22.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8704 6.1263 21.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7792 6.4579 23.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2425 0.0855 22.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7545 1.3024 20.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9478 2.1149 18.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1575 1.4524 16.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8314 -0.8149 18.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3415 -3.8448 21.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7423 -4.5312 22.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6035 -5.5291 20.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1056 -4.5848 19.7798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7048 -3.8984 19.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8595 -1.8302 24.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0037 -2.0828 25.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6162 -0.6116 25.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6265 0.2413 24.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8293 -0.5468 26.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6080 -3.0758 26.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8249 -3.0542 26.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5602 -4.0471 24.9368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6677 -1.9833 24.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6817 -2.9051 22.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7286 -1.1110 22.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0764 -1.7601 21.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9383 -1.5732 20.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 31 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 33 1 0 0 0 0 + 5 34 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 35 1 0 0 0 0 + 7 36 1 0 0 0 0 + 7 37 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 38 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 39 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 40 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 41 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 42 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 43 1 0 0 0 0 + 18 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 19 47 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 29 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 48 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 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0 0 0 0 0 0 0 + 13.3690 1.1700 23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0890 0.4880 22.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4940 -0.5560 22.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3430 -1.2890 20.7210 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1970 -0.9530 22.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4230 -0.2260 23.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9030 -0.4380 23.2080 C 0 0 2 0 0 0 0 0 0 0 0 0 + 9.1270 0.3850 24.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6420 -1.9390 23.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2790 0.0140 21.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8070 0.8930 21.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0970 -0.5430 21.4950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3180 -0.1980 20.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1260 0.5640 20.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6040 0.8870 21.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4310 1.5730 21.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7270 1.9880 20.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1920 1.7150 19.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3960 0.9920 19.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9000 0.6270 18.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9940 -0.0950 17.9570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6710 -0.4900 19.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3529 3.3930 23.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4055 2.1816 22.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1173 3.8635 21.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0793 4.9330 21.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6006 3.9777 22.9374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4188 5.5638 23.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8252 1.9783 24.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1077 0.7701 22.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7848 -1.8214 21.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0840 0.4916 23.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1537 -0.1674 25.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5583 -2.1275 23.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1152 -2.5214 22.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0666 -2.2400 24.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7415 -1.2690 22.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1428 0.5856 22.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0466 1.7952 22.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8020 2.5324 20.9724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6373 2.0531 18.7352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3572 0.9590 17.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5609 -1.0816 18.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 10 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 33 1 0 0 0 0 + 5 34 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 35 1 0 0 0 0 + 9 36 1 0 0 0 0 + 9 37 1 0 0 0 0 + 9 38 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 39 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 40 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 41 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 20 1 0 0 0 0 + 18 42 1 0 0 0 0 + 18 43 1 0 0 0 0 + 19 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 47 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 32 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 48 1 0 0 0 0 + 26 27 1 0 0 0 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-0.1410 18.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9580 -1.0670 22.6220 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.3850 -0.6610 22.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6580 0.3650 23.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9670 0.6900 24.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0220 -0.0050 23.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4440 -1.3590 22.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7420 -1.0190 22.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0540 -1.8710 21.9590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1410 -1.3060 23.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3700 -0.4030 24.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3470 0.7960 24.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5070 -0.9480 25.5570 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.5060 -2.3930 25.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3280 -2.9480 26.6190 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.9890 -1.7290 27.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0350 -0.5710 26.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3480 -3.9520 26.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7460 -3.8530 24.9100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8130 -4.9080 26.8830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2810 -5.2720 28.2030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3770 -6.1230 28.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0370 -6.7680 27.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9760 -5.7270 26.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9091 -1.4828 21.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4125 0.5598 22.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5478 2.0629 22.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4226 3.2226 20.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1699 2.9097 18.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7400 1.8132 17.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6727 -0.7993 18.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0405 -2.0335 22.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8429 0.9148 24.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1640 1.4870 24.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0431 0.2415 23.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2532 -2.1632 21.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1571 -2.2295 24.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4814 -0.5663 25.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6969 -3.4542 27.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0747 -1.8609 28.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9869 -1.5519 26.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5741 0.3872 26.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2180 -0.5057 27.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0997 -4.3758 28.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3470 -5.8449 28.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0949 -5.5008 29.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9557 -6.8846 29.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0813 -7.0263 27.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4921 -7.6755 27.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8308 -6.1988 25.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8936 -5.1205 26.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 37 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 38 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 39 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 40 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 41 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 42 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 43 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 22 1 0 0 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V2000 + 9.3290 0.5120 20.9790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5910 -0.3350 21.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3570 -0.6430 21.0110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6720 -0.0270 19.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5050 0.7250 20.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9170 0.8660 21.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9050 1.3460 19.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4640 1.2110 17.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5650 0.4960 17.5880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1480 -0.1120 18.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0080 -1.1110 22.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4080 -0.8960 23.0760 N 0 3 0 0 0 0 0 0 0 0 0 0 + 11.2110 -2.0690 22.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6810 -1.8540 23.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5520 -0.6190 24.5180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0200 -0.3960 24.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8210 -1.5590 24.4740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5400 -2.3480 25.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6330 -2.0020 25.7060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9550 -3.6610 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+ + 30 31 0 1 0 0 0 0 0999 V2000 + 23.8450 -8.1280 3.6010 N 0 0 2 0 0 0 0 0 0 0 0 0 + 25.2160 -7.2610 5.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.7970 -7.2960 4.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.7130 -7.7560 5.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.2460 -9.5550 3.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.0580 -7.4470 2.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.0920 -5.3990 1.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.5560 -7.3000 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 25.1560 -7.8030 -2.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.6240 -9.4770 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.3930 -8.1330 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.9070 -6.0560 2.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 24.4130 -5.9140 -0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 24.8660 -8.1690 -1.0730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 24.8990 -9.4740 -0.6480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 25.2059 -6.6520 6.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.5353 -8.2850 5.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9170 -6.8213 4.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.5469 -6.2668 4.5420 H 0 0 0 0 0 0 0 0 0 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23.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2140 -0.3540 22.9920 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.5750 0.2800 24.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6370 0.3250 21.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0370 1.4230 21.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6240 -0.3490 21.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8490 0.0530 20.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7080 0.8820 20.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0010 1.3890 19.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4530 1.0010 17.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4910 0.2030 17.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1620 -0.2450 18.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2320 1.2160 21.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1350 2.0070 21.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4730 2.5190 20.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8780 2.2260 19.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1520 3.6700 20.8500 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7200 4.9190 21.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3380 3.6710 19.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2190 3.0090 22.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2784 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34 1 0 0 0 0 + 34 53 1 0 0 0 0 + 34 54 1 0 0 0 0 + 34 55 1 0 0 0 0 +M END +> +CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(C=CC23)S(=O)(=O)C)C=4C=C(Cl)C=CC4C1=O + +> +Mpro-P2074_0A + +> +MAT-POS-2e8b2191-12 + +$$$$ +AAR-POS-d2a4d1df-16 + -OEChem-03302316413D + + 35 35 0 1 0 0 0 0 0999 V2000 + 7.8160 4.8510 22.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0410 -0.3190 20.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1190 0.3280 22.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0490 -1.8570 21.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4300 -1.6550 22.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5700 -1.7000 22.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3670 3.4730 22.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9300 1.0960 22.9160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.5970 0.4580 22.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3590 0.5210 21.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4780 1.4430 20.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2780 1.5240 19.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9710 0.6700 18.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8570 -0.2490 18.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0630 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-0.5020 20.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2920 -0.0250 19.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3470 0.9900 20.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9290 1.2300 21.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9040 2.0930 21.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2530 2.7720 20.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6230 2.5890 19.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6690 1.6900 19.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9950 1.3630 17.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8520 0.4200 17.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4500 -0.2610 18.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5220 1.2320 21.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7960 -0.5650 23.8080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0960 0.5410 24.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3540 1.6570 23.6690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9090 0.3230 25.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9040 1.2200 26.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9590 2.1820 26.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9940 2.3700 25.6280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3110 2.9370 27.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7830 2.9140 27.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1170 1.5480 26.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6160 2.8560 28.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2710 3.4840 28.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4110 1.9900 28.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8872 1.7278 24.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5731 1.0551 24.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9501 -1.8073 21.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5324 -2.5965 22.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1956 -2.5181 21.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9478 -2.8944 23.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3876 -1.4962 20.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4293 0.7221 22.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5988 2.2468 22.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4473 3.4507 20.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1145 3.1340 18.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5116 1.9209 16.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1129 -1.0635 18.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7356 -1.3141 24.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9843 0.4810 24.4626 H 0 0 0 0 0 0 0 0 0 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17.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0610 -0.2270 18.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2602 -1.3955 22.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1285 1.1510 23.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1107 -0.4358 24.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1430 1.5404 25.6303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0983 0.0214 25.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3485 1.8084 24.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8284 0.5187 22.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4545 -1.6456 21.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0395 -1.3053 20.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9422 0.8693 22.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6758 2.4077 21.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8552 1.7111 22.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6599 2.9108 22.8078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3101 3.8608 21.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0521 4.0462 20.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0833 2.0018 19.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9367 3.3082 18.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8529 1.6426 17.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 0 0 0 0 0 + 13.4320 -0.4360 22.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3890 -1.1930 20.8160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0180 0.5040 22.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2790 1.0500 23.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9540 0.6710 24.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2810 1.2680 25.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8790 1.5080 24.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1590 0.2460 24.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5509 2.2460 18.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0126 2.1127 22.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1081 0.8844 22.6766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2339 1.0446 17.2211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5019 -0.8730 18.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7266 -1.0564 21.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5348 -3.6943 23.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9921 -2.6947 23.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4874 -2.4177 24.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6802 -1.5497 21.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0417 0.8089 22.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7286 1.7629 24.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4004 1.8891 25.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7962 2.2603 24.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1727 -0.4816 25.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1176 0.4956 24.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 29 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 31 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 32 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 24 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 38 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 39 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 40 1 0 0 0 0 + 26 41 1 0 0 0 0 + 27 42 1 0 0 0 0 + 27 43 1 0 0 0 0 +M END +> +COC1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=C(F)C=CC34 + +> +Mpro-P1858_0A + +> +ALP-POS-6f6ae286-3 + +$$$$ +AAR-POS-0daf6b7e-16 + -OEChem-03302316413D + + 30 31 0 0 0 0 0 0 0999 V2000 + 7.0710 -2.9690 21.0210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2590 -2.5880 18.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8660 -4.2170 19.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6770 -3.3160 19.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7940 -5.3630 27.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6430 -3.7900 22.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8120 -4.1020 23.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9060 -2.0460 22.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8180 -1.7610 21.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5180 -2.5530 24.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8070 -3.6480 25.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6990 -4.6700 25.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5670 -5.7040 26.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3730 -2.8400 23.5310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4170 -1.4130 25.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0370 -3.8600 27.2430 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8371 -3.0051 17.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0111 -1.5184 18.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3520 -2.7113 18.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6718 -5.9759 28.3438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8799 -3.2439 22.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2152 -4.7311 21.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4721 -4.7037 23.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5755 -4.6609 22.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7215 -2.6023 21.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2938 -1.0940 22.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2833 -1.3341 20.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1141 -1.0328 21.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4047 -4.6759 24.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0360 -6.6711 26.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 13 2 0 0 0 0 + 5 16 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 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0 0 0 0 0 0 0 0 0 0 0 + 13.9250 -1.8400 21.5860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4800 -0.4850 20.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9630 0.0480 19.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7280 0.6500 19.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6010 1.0690 18.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6550 0.7620 17.3100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5340 0.1040 18.1540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7850 0.8520 20.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1380 1.8470 21.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0400 2.1400 20.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4384 -1.7658 22.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4840 0.6199 23.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9750 -0.8376 24.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1136 1.3546 24.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9574 0.2868 23.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1215 -2.0343 21.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1814 -1.4073 20.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7382 1.5867 17.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2415 -0.0404 20.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8983 1.6429 22.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0887 2.3971 21.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9930 2.1513 20.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1834 2.9055 19.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 23 1 0 0 0 0 + 4 24 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 10 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 25 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 27 1 0 0 0 0 + 11 12 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 18 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 29 1 0 0 0 0 + 17 18 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 30 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 31 1 0 0 0 0 + 20 32 1 0 0 0 0 + 21 33 1 0 0 0 0 + 21 34 1 0 0 0 0 +M END +> +ClC=1C=CC=2OCC(C(=O)NC3=NN=CN3C4CC4)C2C1 + +> +Mpro-x11186_0A + +> +NAU-LAT-8502cac5-2 + +$$$$ +MAT-POS-2db6411e-2 + -OEChem-03302316413D + + 36 37 0 0 0 0 0 0 0999 V2000 + 7.1400 -2.4960 18.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5890 -3.2670 19.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8260 -4.2050 19.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0790 -2.9610 20.9590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1200 -4.0170 21.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9270 -3.4420 23.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8180 -1.7180 21.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5800 -1.2560 22.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8610 -2.3360 23.6300 N 0 3 0 0 0 0 0 0 0 0 0 0 + 9.2690 -2.7750 23.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2640 -1.6810 23.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3810 -1.4840 23.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2540 -0.4520 23.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7370 -0.3210 22.4680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0300 0.4240 24.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0530 -0.8340 24.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9200 0.2180 25.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6570 1.0510 26.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7431 -2.9238 17.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8386 -1.4409 18.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2379 -2.5643 18.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3190 -4.7434 21.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0951 -4.5239 21.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8960 -3.0711 23.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1036 -4.2343 24.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8934 -1.8980 21.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4811 -0.9324 20.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2397 -0.4029 22.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5305 -0.9445 22.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6827 -1.9843 24.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4040 -3.5835 24.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4787 -3.1574 22.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5639 -2.1327 22.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7023 1.2489 24.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2081 -0.9971 25.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8071 1.9506 26.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 19 1 0 0 0 0 + 1 20 1 0 0 0 0 + 1 21 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 15 17 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 35 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 36 1 0 0 0 0 +M CHG 1 9 1 +M END +> +OC=1C=C(Cl)C=C(CN2CCN(CC2)C(=O)CCl)C1 + +> +Mpro-x11852_0A + +> +MAT-POS-2db6411e-2 + +$$$$ +MAT-POS-afb6844f-1 + -OEChem-03302316413D + + 41 43 0 1 0 0 0 0 0999 V2000 + 14.5700 -1.3580 20.7250 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5450 -0.6090 21.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0440 0.4260 22.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2130 1.0580 23.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2340 -1.0260 22.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3700 -0.3710 22.9130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8910 0.6500 23.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1810 1.2260 24.7430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7390 1.1610 24.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2570 -0.2260 24.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8870 -0.6870 22.9560 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.1740 0.0040 21.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5020 1.1240 21.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1160 -0.6830 21.2940 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2000 -0.2160 20.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4610 -0.3470 18.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6660 0.1540 17.9900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5640 0.8050 18.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0310 0.4470 20.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6680 0.5650 22.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1980 0.9760 19.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0820 1.6930 20.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2130 2.3620 19.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0714 0.7400 22.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5909 1.8646 24.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8778 -1.8579 21.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 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6.6480 -5.4210 21.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6730 -5.2800 20.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8440 -6.0330 19.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8750 -7.2450 22.5220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5020 -8.2760 26.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4680 -6.1100 22.3620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8290 -6.5030 21.9640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9500 -8.4830 24.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9130 -4.5220 23.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4274 -8.6579 20.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1841 -8.8041 20.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5017 -9.5129 21.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5039 -5.2814 23.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5235 -5.7101 25.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8291 -6.1306 25.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5407 -5.9853 22.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6815 -4.4133 22.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3448 -4.5888 19.8369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8283 -5.9652 18.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1807 -6.7176 20.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5718 -7.9494 22.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6534 -9.2178 26.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8598 -7.6906 26.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2992 -7.0557 22.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 16 1 0 0 0 0 + 1 17 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 13 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 11 1 0 0 0 0 + 5 14 2 0 0 0 0 + 6 12 1 0 0 0 0 + 6 15 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 30 1 0 0 0 0 +M END +> +CC(=O)NC(CC(N)=O)C(=O)NCC=C + +> +Mpro-x0981_0A + +> +AAR-POS-d2a4d1df-43 + +$$$$ +NAU-LAT-64f4b287-5 + -OEChem-03302316413D + + 37 38 0 1 0 0 0 0 0999 V2000 + 8.2470 -3.1070 20.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1830 -1.6960 20.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3100 -0.9260 20.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0900 -1.3520 21.9240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7310 -0.2470 22.8300 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.6720 1.1300 22.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4450 1.4360 21.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6590 1.9160 22.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8320 3.2840 22.7540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8590 4.0520 23.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9480 5.2410 22.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9000 3.3670 23.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3520 -2.0950 22.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4340 -1.2240 22.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7370 -1.2590 22.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6770 -0.3420 22.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3370 0.5850 23.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0560 0.6100 24.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0880 -0.2810 23.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6510 -0.2180 24.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4302 -3.2546 19.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2131 -3.2591 19.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 + 5.6780 0.6850 20.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1920 0.8350 21.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3740 -1.4160 22.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7320 -0.9620 22.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8440 -0.1860 23.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0840 0.2610 24.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1590 0.9790 25.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2280 -0.0440 23.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1200 -0.8250 22.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8820 -1.2860 22.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0888 -1.5101 21.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1474 -0.6575 18.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9799 1.7166 17.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1303 1.9030 19.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3068 1.4878 21.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9266 -0.1535 22.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9881 1.2800 22.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7074 -1.5346 23.1829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4786 -2.3813 21.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9587 0.0707 24.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6026 0.5802 26.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1916 0.3234 23.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0046 -1.0751 21.9371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8107 -1.9051 21.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 22 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 28 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 31 1 0 0 0 0 + 18 32 1 0 0 0 0 +M END +> +CC=1C=CN=CC1NC(=O)CC=2C=CC=C(O)C2 + +> +Mpro-x10359_0A + +> +ALP-POS-95b75b4d-2 + +$$$$ +AAR-POS-d2a4d1df-34 + -OEChem-03302316413D + + 34 35 0 0 0 0 0 0 0999 V2000 + 5.4990 -5.3540 24.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2000 -2.6040 26.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8180 -5.0600 26.7900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3650 -1.5100 26.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6980 -4.4970 20.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9070 -3.6210 20.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0020 -1.7020 25.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4800 -2.9660 25.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3190 -4.0670 25.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6910 -3.8940 25.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5510 -4.3640 24.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3920 -4.8480 22.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4910 -6.0510 22.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6370 -5.5750 23.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5310 -2.4080 26.1710 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5500 -5.0810 21.7680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9690 -6.4660 25.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8900 -4.6610 19.6490 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7750 -5.2920 25.8400 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7691 -0.5162 26.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8893 -3.2225 19.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8918 -2.7874 21.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8214 -4.2145 20.4808 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3383 -0.8506 25.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4128 -3.0989 25.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9070 -5.0577 25.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0906 -3.3994 23.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1829 -4.2402 24.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1508 -4.0889 22.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8898 -5.7873 23.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9452 -7.0177 22.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8627 -6.1725 21.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1393 -4.6336 22.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8781 -6.3354 23.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 14 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 10 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 24 1 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0 0 0 0 0 0 0 0 0 0 + 8.6750 -1.4860 22.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1990 -0.4320 21.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8460 0.5880 20.8730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0230 -0.7180 20.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4340 0.0270 19.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2950 0.8080 19.7320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7210 0.9430 21.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9930 0.0420 18.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4960 0.7760 17.1950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4050 1.5140 17.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7750 1.5460 18.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8232 0.3477 24.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5256 0.9136 25.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6193 0.0722 24.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3117 -1.8569 21.6105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9927 -2.3810 21.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8527 -1.7498 22.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5296 -1.5250 20.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4769 1.3797 21.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8372 1.5972 21.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4295 -0.0495 21.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8662 -0.5651 18.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9979 2.1160 16.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8839 2.1403 18.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 23 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 18 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 29 1 0 0 0 0 + 17 30 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 32 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 33 1 0 0 0 0 + 21 34 1 0 0 0 0 +M END +> +CC=1C=CN=CC1NC(=O)CC=2C=CC=C(C2)C(F)(F)F + +> +Mpro-x10247_0A + +> +JAN-GHE-83b26c96-14 + +$$$$ +BAR-COM-4e090d3a-49 + -OEChem-03302316413D + + 30 31 0 0 0 0 0 0 0999 V2000 + 7.9800 4.3890 22.5360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8750 3.2570 22.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8040 1.7920 22.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5080 1.2710 21.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2810 0.9400 20.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5520 1.7570 19.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5380 1.4800 18.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2540 0.4150 17.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9370 -0.4330 18.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9200 -0.2120 20.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4120 -1.3510 20.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6840 -2.3130 21.2140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6520 -1.2610 21.4760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1060 -2.1380 22.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4770 -1.7960 23.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8740 -1.6670 24.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5250 -1.3360 24.3810 S 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7270 -1.3570 22.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5630 -1.6050 22.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5165 1.4901 21.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1010 1.3438 23.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0013 2.6000 20.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9624 2.1027 17.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2825 0.2410 16.8425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4868 -1.2711 18.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2776 -0.5744 21.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4083 -2.0602 23.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1113 -3.1714 22.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2246 -1.7631 25.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4562 -1.6568 21.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 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20.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4110 0.0670 18.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7880 0.6180 17.6880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5880 1.1700 17.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6310 0.6380 20.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7630 0.7520 21.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0130 0.3430 22.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9710 1.1940 19.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7300 1.6300 19.5900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5860 1.3610 20.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6150 1.5860 21.6270 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5872 0.2653 22.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1349 1.4311 24.4569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2132 -1.8722 21.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9020 -0.5475 25.7060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9570 0.9615 25.9438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8821 -0.8606 24.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9425 0.7887 23.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0475 -1.7163 22.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3272 -1.3151 21.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3710 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58 1 0 0 0 0 + 34 59 1 0 0 0 0 + 34 60 1 0 0 0 0 + 34 61 1 0 0 0 0 + 35 36 1 0 0 0 0 + 36 37 2 0 0 0 0 + 37 62 1 0 0 0 0 +M END +> +CC1N(CCN2C=NN=C12)C(=O)CC3(CCOC=4C=CC(Cl)=CC43)C(=O)NC=5C=NC=C6C=CC=CC56 + +> +Mpro-P0904_0A + +> +EDG-MED-ba1ac7b9-19 + +$$$$ +RAL-THA-2d450e86-10 + -OEChem-03302316413D + + 34 36 0 0 0 0 0 0 0999 V2000 + 9.3380 0.9960 21.1660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8520 -0.0570 21.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5230 -0.8750 22.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9860 -0.5350 22.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3910 0.4590 23.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7280 0.8240 23.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6840 0.1980 23.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9500 -1.1810 22.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2630 -0.7930 22.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1860 -1.4080 21.3990 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6940 -0.5760 21.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9070 -0.0810 20.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7550 0.7060 20.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 + 8.1131 -0.8193 18.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 31 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 32 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 33 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 34 1 0 0 0 0 +M END +> +FC=1C=CC=C(CC(=O)NC=2C=NC=C3C=CC=CC23)C1 + +> +Mpro-P0064_0A + +> +RAL-THA-2d450e86-10 + +$$$$ +MAT-POS-7dfc56d9-1 + -OEChem-03302316413D + + 23 23 0 0 0 0 0 0 0999 V2000 + 13.7430 -2.4780 24.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3830 -0.2440 23.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6290 1.0810 23.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4120 1.1530 24.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7410 2.3660 24.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2950 3.4990 23.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5130 3.4240 23.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1780 2.2150 23.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0160 5.0730 22.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2610 -1.1810 24.5730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0780 -0.4590 22.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3170 6.1920 23.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1520 5.4220 25.2810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4380 5.0900 23.8840 S 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5872 -3.1081 25.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2017 -2.9093 23.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8172 -2.4309 24.0869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9875 0.2679 24.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7940 2.4289 24.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9388 4.3065 22.6667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1279 2.1535 22.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8275 5.9958 22.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1385 4.4546 22.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 10 1 0 0 0 0 + 1 15 1 0 0 0 0 + 1 16 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 11 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 8 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 19 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 20 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 12 14 2 0 0 0 0 + 13 14 2 0 0 0 0 +M END +> +COC(=O)C=1C=CC(=CC1)S(=O)(=O)N + +> +Mpro-x0161_0A + +> +MAT-POS-7dfc56d9-1 + +$$$$ +BRU-THA-92256091-17 + -OEChem-03302316413D + + 66 69 0 1 0 0 0 0 0999 V2000 + 5.1570 -2.0410 21.4640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3200 -2.2860 21.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6460 -3.7200 22.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7060 -4.6970 21.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2410 -5.8260 22.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4520 -5.6350 22.6920 N 0 3 0 0 0 0 0 0 0 0 0 0 + 7.7280 -4.3010 22.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2470 -1.3010 21.8070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5200 -1.4680 22.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6100 -1.4680 23.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8430 -1.5690 24.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6810 -1.5850 21.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9170 -1.6690 22.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9960 -1.6470 23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1240 -1.6530 24.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4400 -1.8230 23.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2730 -2.4640 24.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9480 -0.4610 23.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8680 0.0830 21.4180 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.1880 0.2450 20.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7300 -0.2900 18.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3230 0.0300 17.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3220 0.9100 17.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6870 1.4720 18.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1250 1.1200 19.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9500 1.1540 21.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8260 1.3540 20.8120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8430 1.8460 22.7790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7840 2.9030 23.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0580 2.3490 23.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0370 3.4370 24.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1050 3.7370 23.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9390 4.7770 23.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9860 5.0500 22.7980 F 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7740 5.5460 24.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7190 5.2360 25.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8600 4.1910 25.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7568 -6.7889 22.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6250 -3.8035 22.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7138 -1.3889 24.4295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9084 -1.5871 25.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6159 -1.6102 20.5993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8159 -1.7513 21.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3894 -2.4819 22.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2947 -2.6298 24.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3057 -1.8017 25.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8256 -3.4278 25.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9438 -0.5598 23.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2552 -0.0094 22.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0155 0.1805 24.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0825 0.3555 22.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5297 -1.0091 19.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9942 1.1951 16.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8710 2.1671 18.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6359 1.5293 20.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0967 1.6339 23.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0492 3.4549 22.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3036 3.5870 23.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7893 1.7879 24.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5411 1.6722 23.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2763 3.1620 22.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4426 6.3654 24.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5654 5.8104 26.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0421 3.9602 25.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0457 -6.3394 23.0810 H 0 0 0 0 0 0 0 0 0 26 0 0 + 4.8165 -4.5748 21.2837 H 0 0 0 0 0 0 0 0 0 26 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 38 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 39 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 12 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 40 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 41 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 42 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 43 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 44 1 0 0 0 0 + 17 45 1 0 0 0 0 + 17 46 1 0 0 0 0 + 17 47 1 0 0 0 0 + 18 48 1 0 0 0 0 + 18 49 1 0 0 0 0 + 18 50 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 26 1 0 0 0 0 + 19 51 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 25 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 52 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 23 53 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 54 1 0 0 0 0 + 25 55 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 56 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 57 1 0 0 0 0 + 29 58 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 59 1 0 0 0 0 + 30 60 1 0 0 0 0 + 31 32 2 0 0 0 0 + 31 37 1 0 0 0 0 + 32 33 1 0 0 0 0 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0 0 0 0 0 0 0 0 0 + 13.8310 -1.8370 21.5240 F 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6140 5.3230 22.7250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5240 1.4790 24.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5070 6.0440 24.6010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4218 6.5427 23.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3897 6.9187 21.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8158 5.2417 22.1911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7201 5.0452 24.4851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6486 5.6819 23.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2921 3.5162 21.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2138 3.3270 23.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7812 3.5926 24.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1285 -1.3458 24.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6900 -2.7337 22.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0489 0.7410 21.9097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5465 5.1835 21.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6891 1.3294 24.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 17 1 0 0 0 0 + 1 18 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 16 2 0 0 0 0 + 3 4 1 0 0 0 0 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21.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9460 0.8600 21.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1830 -0.5620 20.8820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5380 0.0530 19.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3960 0.8380 20.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8220 1.0560 21.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0490 -0.0500 18.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5110 0.5700 17.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4230 1.3170 17.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8380 1.4700 18.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9826 0.1974 23.3767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2812 1.2818 24.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9005 0.7530 24.5198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8985 -2.0839 21.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5934 -1.9614 22.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1728 -0.5513 23.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7611 -1.3794 21.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5752 1.5398 22.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9331 1.7001 21.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5387 0.0869 21.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9247 -0.6622 18.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9783 1.8281 16.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9519 2.0772 19.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 20 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 30 1 0 0 0 0 + 18 31 1 0 0 0 0 +M END +> +CC=1C=CN=CC1NC(=O)CC=2C=CC=C(Br)C2 + +> +Mpro-x11368_0A + +> +JAN-GHE-83b26c96-12 + +$$$$ +EDJ-MED-8c98ee63-2 + -OEChem-03302316413D + + 58 62 0 1 0 0 0 0 0999 V2000 + 9.5170 1.2720 21.1290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9950 0.3390 21.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8250 -0.2050 21.3130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0560 0.1660 20.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8500 0.9060 20.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3540 1.2610 21.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2200 2.0110 21.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5250 2.4470 20.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9530 2.1200 19.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1220 1.3380 19.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6250 0.9850 17.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7360 0.2870 17.7870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4230 -0.1030 18.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6120 -0.2140 23.0230 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.1290 -0.0210 22.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9150 -0.8100 22.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2720 -0.5690 22.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2120 -1.4340 20.8940 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8870 0.3980 22.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1230 1.1630 23.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7550 0.9550 23.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0650 1.7430 24.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9130 1.0800 25.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9400 0.6510 24.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3370 -1.7250 23.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9850 -2.0660 23.6590 N 0 3 0 0 0 0 0 0 0 0 0 0 + 7.6650 -3.4590 23.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5200 -4.2860 24.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3750 -5.3830 23.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9190 -5.7730 25.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5420 -4.0270 25.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3940 -4.9550 26.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5830 -5.0360 27.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4647 -0.9525 21.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8817 0.9328 22.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8610 2.2670 22.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6377 3.0503 20.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3962 2.4600 18.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0688 1.3043 17.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3291 -0.6681 18.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4681 -1.6026 21.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9533 0.5546 22.7778 H 0 0 0 0 0 0 0 0 0 0 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+> +Mpro-P0224_0A + +> +EDJ-MED-8c98ee63-2 + +$$$$ +AAR-POS-0daf6b7e-45 + -OEChem-03302316413D + + 27 27 0 0 0 0 0 0 0999 V2000 + 5.5500 -30.1100 10.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0160 -29.9100 9.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3260 -27.3840 9.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3820 -26.1960 9.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9370 -25.6230 10.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1030 -24.5190 10.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7300 -23.9910 9.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1860 -24.5590 8.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0130 -25.6560 8.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8940 -28.5970 8.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9060 -21.7100 7.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6640 -30.8680 8.7040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8220 -21.6370 10.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2320 -22.9350 9.2450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6390 -22.5500 9.1060 S 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5212 -31.1794 10.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5871 -29.7476 10.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 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17.9930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8460 0.3501 23.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1089 1.3607 24.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7471 0.7499 24.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8463 -1.9791 21.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4814 -1.8900 22.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0457 -0.4608 23.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5440 -1.0794 21.2558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4684 2.4619 20.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1244 2.4425 19.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2570 1.1360 20.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9575 -0.9523 18.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9099 1.7515 17.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 19 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 21 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 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4.8710 0.8800 21.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8170 1.7090 21.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1950 2.4180 20.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6130 2.2850 19.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6920 1.4230 19.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1660 1.2360 17.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1900 0.4560 17.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8190 -0.1870 18.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3189 -1.1268 23.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9581 -2.1871 22.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7847 0.4680 24.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0698 1.2393 25.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9665 0.4433 23.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2870 -2.0265 21.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8721 -1.5539 21.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3450 0.3432 22.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4643 1.8139 22.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3738 3.0801 21.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1177 2.8409 18.8057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6607 1.7628 17.1440 H 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 + 6.0480 0.3370 19.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0710 0.5380 25.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5130 -1.8150 23.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8850 1.0840 19.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0860 -0.8980 23.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4990 1.2610 24.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8350 0.1610 18.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4430 1.4530 17.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9400 -2.9590 25.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5530 -0.9300 23.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5730 0.5110 23.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7240 -2.8350 24.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7630 -1.0510 23.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5970 -1.6120 24.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8140 -0.0530 21.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5480 0.7020 17.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7620 0.5020 20.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2070 -1.7070 22.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5860 1.6660 18.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5580 -0.7660 25.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8156 -0.0459 21.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1290 -1.3131 22.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9004 -2.1587 25.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2210 1.2089 20.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6322 1.4173 23.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9017 2.2355 24.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7248 -0.4454 18.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2104 1.9173 16.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0893 -3.7579 25.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4169 -0.1396 22.5778 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8154 1.0687 22.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4735 0.4252 24.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9318 -3.5394 24.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5586 -0.3485 23.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1507 -2.5788 24.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4506 -1.7810 25.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8305 -2.7271 22.6398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4155 -1.2306 21.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7012 2.2737 18.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6842 -0.6467 24.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2539 -1.2784 26.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 18 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 12 2 0 0 0 0 + 3 16 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 9 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 13 1 0 0 0 0 + 6 15 2 0 0 0 0 + 6 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 14 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 19 2 0 0 0 0 + 10 30 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 22 2 0 0 0 0 + 11 31 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 16 2 0 0 0 0 + 13 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 23 1 0 0 0 0 + 17 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 20 2 0 0 0 0 + 21 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 22 42 1 0 0 0 0 + 23 43 1 0 0 0 0 + 23 44 1 0 0 0 0 +M END +> +O=C(NC=1C=CC=NC1)NC2(CC=3C=CC=CC3)CCOCC2 + +> +Mpro-x10800_0A + +> 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0 0 0 0 0 0 0 0 0 0 0 0 + 5.5120 1.2550 18.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9800 1.2610 19.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2074 0.7216 23.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4865 1.5450 24.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2323 0.5658 24.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3918 -2.0670 21.5202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5558 -1.4540 24.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1687 -1.0755 23.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3003 -3.3271 23.3529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9132 -2.9486 22.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2273 -1.7560 21.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8465 1.0553 22.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1728 1.2070 21.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8724 -0.4183 22.0718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1444 -0.6327 18.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9968 1.8065 17.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0689 1.8034 19.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 22 1 0 0 0 0 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0 0 0 0 + 7.0080 -0.4610 20.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1710 -0.0250 21.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7500 0.9930 20.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7070 -0.8610 22.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1360 -0.5040 22.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1880 -1.2320 22.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4890 -0.8150 22.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7900 -1.7190 21.5990 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4260 0.6000 23.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7390 1.0020 23.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7830 0.3000 23.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9551 1.7227 17.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1049 1.4199 21.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7241 -1.4109 20.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0754 -0.6959 23.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6664 -1.9222 22.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9889 -2.1176 21.5348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6208 1.1509 23.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9477 1.8655 24.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8056 0.6196 23.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 15 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 23 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 2 0 0 0 0 + 15 16 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 25 1 0 0 0 0 + 17 26 1 0 0 0 0 +M END +> +ClC=1C=CC=C(CC(=O)NN2C=NNC2=O)C1 + +> +Mpro-x10604_0A + +> +JAN-GHE-5a013bed-4 + +$$$$ +RAL-THA-2d450e86-26 + -OEChem-03302316413D + + 34 36 0 0 0 0 0 0 0999 V2000 + 9.3000 0.9330 21.1040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7770 -0.1100 21.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4440 -0.9910 22.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8880 -0.6350 22.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2280 0.4170 23.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2260 1.0930 24.2470 F 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5240 0.8380 23.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5400 0.2010 23.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9180 -1.2690 22.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2060 -0.8200 22.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1830 -1.3610 21.5130 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5870 -0.5700 21.0630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7990 -0.0380 20.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6670 0.7680 20.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2480 1.0230 21.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1780 1.8360 21.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4790 2.4320 20.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8420 2.2170 19.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9410 1.3780 19.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3830 1.1390 17.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4320 0.3890 17.6620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1090 -0.1790 18.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8861 -0.8994 23.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4021 -2.0326 22.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7429 1.6502 24.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5697 0.4991 23.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7089 -2.0978 21.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2241 -1.3796 21.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7807 0.5693 22.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8746 2.0154 22.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6384 3.0732 21.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2872 2.6901 18.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8306 1.5966 17.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9601 -0.7931 18.4152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 23 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 25 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 22 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 31 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 32 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 33 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 34 1 0 0 0 0 +M END +> +FC=1C=CC(F)=C(CC(=O)NC=2C=NC=C3C=CC=CC23)C1 + +> +Mpro-P0061_0A + +> +RAL-THA-2d450e86-26 + +$$$$ +AAR-POS-d2a4d1df-5 + -OEChem-03302316413D + + 20 20 0 0 0 0 0 0 0999 V2000 + 8.5340 -0.0770 27.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0890 -0.6240 26.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0500 -0.2610 24.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 -1.3910 23.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4810 -1.8050 22.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6130 -1.0720 22.5400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5050 -1.5120 21.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9120 0.0500 23.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2250 0.1790 25.7280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1860 -1.8150 20.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1330 0.4270 24.3230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6721 -0.6834 27.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3122 -0.1146 28.2125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2144 0.9650 27.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4095 -1.6658 26.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3117 -0.5862 25.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8041 -1.9442 24.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2186 -2.6820 22.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7954 0.6273 23.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6994 0.6686 26.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 12 1 0 0 0 0 + 1 13 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 9 1 0 0 0 0 + 3 11 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 18 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 10 3 0 0 0 0 + 8 11 2 0 0 0 0 + 8 19 1 0 0 0 0 + 9 20 1 0 0 0 0 +M END +> +CCNC=1C=CC(C#N)=CN1 + +> +Mpro-x0305_0A + +> +AAR-POS-d2a4d1df-5 + +$$$$ +AAR-POS-0daf6b7e-20 + -OEChem-03302316413D + + 18 18 0 0 0 0 0 0 0999 V2000 + 7.5280 -3.2020 21.3800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5740 -2.6420 19.3410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3860 -3.6150 19.4520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3730 -3.2140 20.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5320 -3.3080 22.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1040 -2.2080 23.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1350 -2.3970 24.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6380 -3.6670 24.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9710 -4.5480 22.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0450 -4.7290 23.5620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4730 -5.9530 21.7700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4670 -3.1059 21.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4022 -2.6539 18.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7365 -1.6066 19.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4612 -3.2474 19.5785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5228 -1.2282 22.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7740 -1.5687 24.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8788 -3.8125 25.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 16 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 17 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 +M END +> +CC(=O)Nc1cccnc1Cl + +> 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5.0890 0.9230 22.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8950 1.5130 18.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8860 2.3060 19.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8660 2.1580 20.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0952 0.4251 23.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2296 1.3140 24.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9225 0.5936 24.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3249 -1.9843 21.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0105 -2.1021 22.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4151 -1.0163 23.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9337 -1.5014 21.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7834 -0.9393 18.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9587 1.7054 16.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1116 1.2093 22.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3670 1.4571 23.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9613 -0.1616 22.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2157 2.9525 19.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 23 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 24 1 0 0 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0 0 0 0 0 + 6.2520 9.1850 12.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9320 10.4360 11.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0140 10.5380 10.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9790 10.4020 8.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4790 9.8320 6.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7860 8.5160 7.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3159 9.8196 8.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1478 11.0567 9.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3154 9.5361 11.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2144 7.5827 8.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5094 7.5141 8.9628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8639 7.0836 12.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9734 9.0860 13.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3977 11.3237 12.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7533 11.5045 10.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5979 11.4241 8.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0788 10.4150 8.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7694 10.5304 6.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3262 9.6598 6.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0739 7.7452 6.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6935 8.6437 7.0379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 7 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 11 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 19 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 21 1 0 0 0 0 + 10 22 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 25 1 0 0 0 0 + 12 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 13 28 1 0 0 0 0 +M END +> +OCC1(C2=NC=CC=C2)CCCC1 + +> +Mpro-x0887_0A + +> +AAR-POS-0daf6b7e-22 + +$$$$ +LON-WEI-adc59df6-3 + -OEChem-03302316413D + + 53 54 0 1 0 0 0 0 0999 V2000 + 9.0370 1.2760 21.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0790 1.0500 21.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8460 1.7020 22.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7810 2.6770 23.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0270 -0.0140 21.4670 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.3830 0.2500 20.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2530 1.0480 20.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8210 1.4890 18.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5420 1.1100 17.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6160 0.3170 17.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0020 -0.1090 18.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5070 -1.3840 21.7830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6980 -2.4420 21.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5320 -2.2860 21.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2910 -3.8250 21.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1550 -4.4840 20.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7640 -1.5640 22.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8220 -1.6140 23.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0430 -1.7440 24.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2310 -1.8200 23.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5780 -1.8820 24.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6180 -3.0570 25.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7570 -2.0440 23.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7870 -0.5760 25.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1580 -1.7840 22.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9440 -1.6590 21.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0018 1.5158 23.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3873 3.0897 24.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7492 2.1908 23.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9156 3.4897 22.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2170 0.1657 22.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7096 1.3252 20.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9441 2.1128 18.6913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2204 1.4736 16.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8502 -0.7755 18.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3571 -3.7569 21.7584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7664 -4.4326 22.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5945 -5.4917 20.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0903 -4.5580 19.8788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6810 -3.8824 19.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9130 -1.5513 24.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0743 -1.7872 25.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5934 -3.0746 25.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8186 -2.9330 26.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4702 -4.0025 24.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6951 -2.0830 24.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6381 -2.9759 22.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7856 -1.1897 22.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7506 -0.6100 25.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7874 0.2656 24.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9733 -0.4421 25.9790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0660 -1.8550 21.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9113 -1.6350 20.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 28 1 0 0 0 0 + 4 29 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 33 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 35 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 16 39 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 26 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 42 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 23 1 0 0 0 0 + 21 24 1 0 0 0 0 + 22 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 22 45 1 0 0 0 0 + 23 46 1 0 0 0 0 + 23 47 1 0 0 0 0 + 23 48 1 0 0 0 0 + 24 49 1 0 0 0 0 + 24 50 1 0 0 0 0 + 24 51 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 52 1 0 0 0 0 + 26 53 1 0 0 0 0 +M END +> +CCC(N(C(C(NC)=O)c1cnccc1)c1ccc(C(C)(C)C)cc1)=O + +> +Mpro-x3124_0A + +> +LON-WEI-adc59df6-3 + +$$$$ +RAL-MED-2de63afb-14 + -OEChem-03302316413D + + 36 38 0 1 0 0 0 0 0999 V2000 + 9.5280 -0.5630 21.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2480 4.3910 21.8040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8550 1.5630 19.0070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8280 -1.2180 22.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0950 3.7570 23.1110 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.9610 2.6180 23.3050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4250 0.8390 19.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8520 -0.2270 22.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0270 0.0080 18.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5230 0.0180 19.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3160 -0.5390 20.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5170 1.3680 22.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8210 5.5060 22.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1940 1.0690 22.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0680 -1.8450 22.4700 F 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8110 4.9680 23.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5050 0.3970 22.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1210 -0.8710 22.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4910 0.7110 17.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7880 1.3620 20.8950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2000 6.5410 21.7470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4200 1.4450 17.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6100 0.1930 21.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2297 -1.4838 22.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0116 4.1005 20.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5754 -2.2318 21.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0576 3.6303 23.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0075 0.8976 20.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8969 -0.5981 18.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6838 -0.4945 21.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5602 -1.5877 20.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4364 1.8366 22.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2163 5.5525 24.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8021 4.7596 24.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5338 0.6272 23.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9619 2.0036 17.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 8 1 0 0 0 0 + 1 23 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 13 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 7 2 0 0 0 0 + 3 22 1 0 0 0 0 + 4 8 2 0 0 0 0 + 4 18 1 0 0 0 0 + 4 26 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 14 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 19 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 23 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 14 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 21 2 0 0 0 0 + 14 32 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 35 1 0 0 0 0 + 19 22 2 0 0 0 0 + 20 23 2 0 0 0 0 + 22 36 1 0 0 0 0 +M END +> +FC=1C=C(NC(=O)CC=2C=NC=NC2)C=C(OC3CC(=O)N3)C1 + +> +Mpro-x10387_0A + +> +RAL-MED-2de63afb-14 + +$$$$ +EDG-MED-0da5ad92-2 + -OEChem-03302316413D + + 28 29 0 0 0 0 0 0 0999 V2000 + 9.0680 0.8800 20.9630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4900 -0.1230 21.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9870 -0.9270 22.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4590 -0.6960 22.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8970 0.1970 23.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2430 0.4970 23.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1780 -0.1010 23.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4010 -1.3160 21.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7380 -1.0080 22.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8990 -1.8270 21.1200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3580 -0.5750 20.8120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6810 0.0460 19.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2310 0.0370 18.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6970 0.6910 17.4400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5750 1.3840 17.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9460 1.4450 18.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5130 0.7690 19.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4239 -0.6283 23.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8207 -1.9962 22.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1800 0.6625 24.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5658 1.2011 24.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2275 0.1385 23.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0873 -2.0367 21.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9654 -1.4158 21.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1364 -0.5284 18.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1374 1.9257 16.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0326 2.0074 19.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0524 0.8027 20.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 18 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 21 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 23 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 25 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 16 1 0 0 0 0 + 15 26 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 27 1 0 0 0 0 + 17 28 1 0 0 0 0 +M END +> +ClC=1C=CC=C(CC(=O)NC=2C=CC=NC2)C1 + +> +Mpro-x10201_0A + +> +EDG-MED-0da5ad92-2 + +$$$$ +EDG-MED-0da5ad92-7 + -OEChem-03302316413D + + 44 45 0 0 0 0 0 0 0999 V2000 + 8.9630 0.6150 20.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3290 -0.3880 21.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1210 -0.7010 20.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4920 0.0070 19.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3760 0.8110 19.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8380 0.9810 21.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8210 1.5150 18.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3840 1.4110 17.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4540 0.6540 17.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9880 -0.0350 18.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8640 -1.3920 22.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2330 -0.9660 22.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3790 -1.4710 22.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6170 -0.9960 22.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0390 -1.6420 21.7320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7580 -0.0400 23.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6270 0.4410 24.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3730 -0.0030 23.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1980 0.5550 24.1800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8650 0.4830 25.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3730 0.6750 25.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5590 -0.4570 25.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0640 -0.2890 25.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6375 -1.4837 21.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6174 1.4161 22.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9652 1.6501 21.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5387 0.0007 21.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9538 2.1396 19.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9370 1.9710 16.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8484 -0.6564 18.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1795 -1.4486 23.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9361 -2.3805 21.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2987 -2.2349 21.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7371 0.3287 23.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7208 1.1560 24.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1522 -0.4994 25.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3935 1.2743 26.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1206 0.7339 26.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0983 1.6186 25.2129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7961 -0.5001 24.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8524 -1.4030 25.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5490 -1.1372 24.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8058 -0.2550 26.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7494 0.6478 24.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 18 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 40 1 0 0 0 0 + 22 41 1 0 0 0 0 + 23 42 1 0 0 0 0 + 23 43 1 0 0 0 0 + 23 44 1 0 0 0 0 +M END +> +CCCCOC=1C=CC(Cl)=CC1CC(=O)NC=2C=NC=CC2C + +> +Mpro-x11562_0A + +> +EDG-MED-0da5ad92-7 + +$$$$ +EDG-MED-ee636701-1 + -OEChem-03302316413D + + 58 61 0 1 0 0 0 0 0999 V2000 + 10.7490 3.1240 24.2350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4120 1.9710 24.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1800 1.5100 24.4060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2800 2.3680 25.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4050 3.3250 24.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4040 3.8140 24.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7740 3.6020 23.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0210 4.5050 22.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3110 0.9980 23.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6790 1.2730 23.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5510 0.3800 22.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0540 -0.7900 22.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1280 -1.8470 21.3560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7080 -1.1030 22.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8170 -0.1950 22.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3180 -0.4220 22.8220 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.7360 0.1220 24.1490 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.0430 -0.7940 25.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6780 0.3210 21.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0500 1.4480 21.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6790 -0.3430 21.0290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9000 0.1060 19.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7480 0.9120 20.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0010 1.4050 19.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4340 1.0370 17.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5060 0.2960 17.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2100 -0.1460 18.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3200 1.2670 21.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2340 2.0710 21.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5300 2.5580 20.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8870 2.2410 19.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1150 3.5880 20.8790 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2830 2.9590 21.8660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5360 3.8930 19.6000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7670 5.0680 21.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6132 1.7162 25.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8944 2.9713 25.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6001 3.1723 22.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5125 4.5794 21.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9991 4.1194 22.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9806 5.5005 22.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0584 2.1906 23.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6081 0.5962 22.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3499 -2.0436 21.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1039 -1.4979 22.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6424 0.1402 24.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6121 -0.3700 26.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6064 -1.7865 25.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1328 -0.8886 25.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4677 -1.2553 21.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8540 1.3821 16.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0860 -0.7442 18.4041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8636 0.8941 22.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9233 2.3275 22.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3169 2.6300 18.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9470 5.7746 21.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2890 4.8421 22.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4745 5.5162 20.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 36 1 0 0 0 0 + 4 37 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 38 1 0 0 0 0 + 8 39 1 0 0 0 0 + 8 40 1 0 0 0 0 + 8 41 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 42 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 43 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 44 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 19 1 0 0 0 0 + 16 45 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 46 1 0 0 0 0 + 18 47 1 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4.7690 0.2580 20.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1430 0.1220 21.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1130 0.9770 22.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7030 1.9700 21.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3330 2.1460 19.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8240 -0.6330 19.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1570 -1.8740 20.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3020 -2.7370 20.8850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3880 -2.0080 21.2300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5660 -1.1480 21.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8780 -3.0180 22.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2400 -2.3090 22.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5720 -2.0250 23.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3640 -0.9460 23.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0240 -0.2480 24.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9860 -0.7840 25.6960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6370 -0.1660 26.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4340 -0.5190 23.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1410 0.6120 23.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7900 1.3110 24.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7430 0.8820 25.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2400 -1.0406 18.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7396 2.2279 17.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4619 -0.6505 22.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6275 0.8646 23.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8839 2.6165 21.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0151 2.9355 19.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0544 -0.8670 20.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3987 -0.2470 21.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3843 -3.0043 23.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8849 -4.0456 21.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0101 -2.8375 21.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7923 -0.7050 27.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5003 -0.1974 27.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3498 0.8805 26.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7132 -1.0635 22.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9735 0.9485 22.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3373 2.2022 24.8124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4880 1.4236 26.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 11 2 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 29 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 23 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 26 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 38 1 0 0 0 0 + 22 39 1 0 0 0 0 + 22 40 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 41 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 42 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 43 1 0 0 0 0 + 26 44 1 0 0 0 0 +M END +> +COC=1C=CC=CC1OC2CN(C2)C(=O)C3=CC(=O)NC=4C=CC=CC34 + +> +Mpro-x12064_0A + +> +ERI-UCB-a0b0dbcb-9 + +$$$$ +RAL-THA-8416115c-5 + -OEChem-03302316413D + + 50 54 0 1 0 0 0 0 0999 V2000 + 8.5870 1.1570 21.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3280 -0.0420 21.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6070 -0.5910 20.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5850 -0.0510 19.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6200 0.8780 19.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3330 1.0380 21.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3110 1.8430 21.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5300 2.5320 20.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7750 2.4260 19.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8190 1.5950 18.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0500 1.3690 17.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9360 0.5110 17.1340 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6600 -0.1820 18.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9430 -1.0580 22.1740 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.3540 -0.6710 22.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5600 0.2580 23.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8460 0.6820 23.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9320 0.1690 23.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4560 -1.2000 21.9010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7240 -0.7710 22.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0910 -1.4220 21.3730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1120 -1.1800 23.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1020 0.1430 24.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4350 0.7500 24.3460 N 0 0 3 0 0 0 0 0 0 0 0 0 + 9.5310 1.9320 25.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6500 1.5750 26.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2620 0.4430 27.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2080 0.4620 28.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5560 1.6220 28.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2050 2.3190 27.6420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8350 -1.5437 20.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9320 0.5153 22.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1091 1.9439 22.7771 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7215 3.1575 21.1525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1679 2.9802 18.7635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4641 1.9345 16.9006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3616 -0.9036 17.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9679 -2.0411 21.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9952 1.4069 24.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9326 0.5006 23.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3204 -1.9412 21.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0787 -1.4526 23.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5488 -1.9640 24.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4363 0.8476 23.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7181 -0.0441 25.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4180 2.5094 24.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6288 2.5447 25.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6748 -0.2705 26.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5992 -0.2847 29.1111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3488 1.9410 29.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 32 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 34 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 37 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 39 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 41 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 42 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 46 1 0 0 0 0 + 25 47 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 30 2 0 0 0 0 + 27 28 1 0 0 0 0 + 27 48 1 0 0 0 0 + 28 29 2 0 0 0 0 + 28 49 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 50 1 0 0 0 0 +M END +> +ClC=1C=CC=2N(CC3=NC=CN3)CCC(C(=O)NC=4C=NC=C5C=CC=CC45)C2C1 + +> +Mpro-P0122_0A + +> +RAL-THA-8416115c-5 + +$$$$ +MAT-POS-90fd5f68-20 + -OEChem-03302316413D + + 41 43 0 0 0 0 0 0 0999 V2000 + 14.1170 -1.5250 21.5320 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8580 -0.8370 22.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1790 0.1540 23.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1590 0.7380 24.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8420 0.3480 23.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5560 -1.2570 22.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5250 -0.6400 23.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0850 -0.9810 22.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4910 -0.1200 21.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0130 0.9410 21.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3620 -0.6180 21.0780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6330 -0.1020 19.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0370 -0.2340 18.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4340 0.3480 17.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3780 1.1110 17.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4730 0.6940 20.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8390 1.3310 19.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6890 2.1220 19.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1770 2.2540 20.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9090 0.8560 21.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7710 1.6080 21.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1200 1.6640 23.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7510 1.3940 24.1000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8180 1.9470 23.1110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9850 1.6120 24.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2038 0.4673 23.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3892 1.4995 24.8905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0538 0.8185 24.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3389 -2.0596 21.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0350 -2.0335 22.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4885 -0.8437 23.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0011 -1.4529 21.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9000 -0.8514 18.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8975 1.5963 17.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2115 2.6273 18.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3006 2.8655 20.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3795 0.3822 22.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4031 2.4039 22.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.0483 1.9360 24.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0040 0.5240 24.4106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3677 2.1217 25.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 27 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 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0 + 6.7450 -5.6800 27.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6230 -2.0370 26.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2810 -3.6050 25.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9300 -4.1720 24.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9860 -5.1040 23.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6450 -5.5980 22.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9780 -3.5540 22.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3770 -3.0290 23.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0400 -4.4640 21.3490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6900 -5.0310 19.6310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4308 -5.5833 27.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1504 -5.1261 26.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7002 -3.8893 27.2035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6343 -4.0523 28.4140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6128 -3.1519 18.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9058 -2.2094 19.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1844 -3.2950 19.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1854 -6.4400 28.0772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7483 -5.4018 27.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6548 -6.0883 26.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1698 -1.3187 26.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3742 -1.7505 27.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7155 -2.0339 26.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8200 -4.7462 24.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7322 -5.9641 24.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0679 -4.5568 23.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5379 -6.1847 22.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9383 -6.2332 21.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2012 -2.7096 21.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9076 -4.0953 22.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1288 -2.4210 23.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5050 -2.4042 23.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 8 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 9 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 16 2 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 8.5500 0.2320 21.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9880 1.2980 21.2320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5070 -0.4020 21.0520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7550 0.1140 19.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6210 0.9110 20.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1130 1.1520 21.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9880 1.4940 19.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4850 1.2840 17.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5490 0.5150 17.6040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1570 -0.0620 18.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4511 0.7231 22.7179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8618 2.3198 23.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4718 1.7714 23.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2168 -1.9547 21.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2403 -2.2105 23.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0937 -0.1622 25.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4885 1.2373 24.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6659 0.1207 25.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4447 -0.0274 23.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0500 -1.4269 24.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2481 -1.2980 21.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8967 1.6425 22.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2239 1.7985 21.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8471 0.1908 22.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1115 2.1082 19.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9889 1.7661 17.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0066 -0.6998 18.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 23 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 12 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 21 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 17 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 36 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 38 1 0 0 0 0 +M END +> +CCC(O)(C(=O)NC=1C=NC=CC1C)C=2C=CC=C(Cl)C2 + +> +Mpro-x10888_0A + +> +BAR-COM-0f94fc3d-38 + +$$$$ +EDJ-MED-43f8f7d6-4 + -OEChem-03302316413D + + 53 57 0 1 0 0 0 0 0999 V2000 + 9.0620 1.2390 21.3340 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6150 0.1570 21.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5360 -0.4310 21.1500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7520 0.0610 20.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5910 0.8350 20.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1000 1.0240 21.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9970 1.7960 21.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3340 2.4220 20.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7610 2.2630 19.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8910 1.4570 19.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3710 1.2400 18.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4320 0.5000 17.7200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0970 -0.0620 18.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2130 -0.6070 22.8960 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.6910 -0.2940 22.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 + 2.4726 3.0403 21.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2336 2.7552 18.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8387 1.7070 17.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9669 -0.6557 18.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0720 -1.6870 22.7419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8456 2.0214 24.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4554 0.6238 22.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2906 -1.9845 21.7913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4386 -0.2265 24.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8223 -0.8810 24.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1532 1.1080 25.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5421 1.9105 26.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7599 3.7627 23.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3504 3.1697 22.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9601 5.8393 22.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8241 5.2482 21.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9179 5.1905 22.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0539 5.7816 24.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 33 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 34 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 36 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 37 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 39 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 40 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 41 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 43 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 44 1 0 0 0 0 + 22 45 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 26 1 0 0 0 0 + 24 25 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 46 1 0 0 0 0 + 26 47 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 48 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 32 1 0 0 0 0 + 30 49 1 0 0 0 0 + 31 32 1 0 0 0 0 + 31 50 1 0 0 0 0 + 31 51 1 0 0 0 0 + 32 52 1 0 0 0 0 + 32 53 1 0 0 0 0 +M END +> +ClC=1C=CC=2C(=O)N(CC(=O)NC3CC3)CC(C(=O)NC=4C=NC=C5C=CC=CC45)C2C1 + +> +Mpro-P2291_0A + +> +EDJ-MED-43f8f7d6-4 + +$$$$ +EDJ-MED-50fe53e8-1 + -OEChem-03302316413D + + 33 35 0 0 0 0 0 0 0999 V2000 + 8.8110 0.8950 21.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3560 -0.2230 21.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8670 -1.0890 22.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3070 -0.7550 22.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6290 0.2740 23.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9490 0.6590 23.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9700 0.0060 23.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3330 -1.4120 22.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6400 -1.0240 22.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9020 -1.8400 21.4230 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4610 -0.7920 20.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6020 -0.2430 19.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4840 0.5560 20.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8260 1.3110 19.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3770 1.2750 17.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4470 0.5930 17.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0320 -0.1840 18.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9380 0.5850 21.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8010 1.2990 21.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1590 2.0160 20.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6480 2.0320 19.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2487 -0.9146 23.3429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7981 -2.1471 22.1573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8429 0.7799 24.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1814 1.4707 24.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0003 0.2956 23.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1071 -2.2240 21.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4227 -1.7898 20.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8886 1.8420 16.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4253 0.0365 22.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4010 1.3022 22.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2611 2.5685 20.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1356 2.5976 18.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 21 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 2 0 0 0 0 + 18 19 2 0 0 0 0 + 18 30 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 31 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 32 1 0 0 0 0 + 21 33 1 0 0 0 0 +M END +> +ClC=1C=CC=C(CC(=O)NC=2N=NC=C3C=CC=CC23)C1 + +> +Mpro-x11508_0A + +> +EDJ-MED-50fe53e8-1 + +$$$$ +EDJ-MED-611d11e7-4 + -OEChem-03302316413D + + 43 46 0 1 0 0 0 0 0999 V2000 + 3.8410 2.3150 23.0670 F 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2810 2.0130 21.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5260 2.4340 20.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9280 2.1130 19.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4240 1.2900 21.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8710 0.9300 20.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1070 1.3580 19.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5780 1.0160 17.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6890 0.3310 17.7540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3960 -0.0750 18.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0610 0.1750 20.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8650 -0.2210 21.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0310 0.3540 21.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5210 1.3230 21.0650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7300 -0.2380 22.8940 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.2340 -1.5650 23.0790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9180 -2.6320 22.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2420 -0.1260 22.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0020 -0.6940 21.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3670 -0.4750 21.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3310 -1.3460 20.6730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9940 0.3470 22.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2510 0.9250 23.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8920 0.6650 23.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2440 1.1880 24.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8850 1.5770 24.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0540 0.4440 24.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6269 3.0110 20.9092 H 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 7.1610 4.3840 25.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0200 3.7040 23.1980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2340 4.6200 22.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5330 1.0290 23.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8950 1.3070 23.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7370 0.4470 22.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2180 -0.6990 22.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2680 -1.7400 21.2220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8770 -1.0230 22.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0170 -0.1390 22.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4980 -0.3200 22.8240 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.9540 0.2160 24.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 0.4860 21.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1870 1.6040 21.3260 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8450 -0.2470 21.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6800 -1.5520 21.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0240 -1.7640 22.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9920 0.1850 20.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8650 1.0140 20.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4990 1.4110 21.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4150 2.2260 21.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0610 2.8120 23.4710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6330 2.6620 20.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9620 2.3010 19.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0820 1.4750 19.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4740 1.0770 17.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5260 0.3120 17.7090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2510 -0.1150 18.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7155 1.7694 25.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1034 2.8202 26.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7129 3.1390 22.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5459 4.5437 21.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1682 4.3619 22.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3919 5.6490 22.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2942 2.2004 23.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7901 0.6700 22.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5028 -1.9470 21.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8545 0.1885 24.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3226 -0.4242 24.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8566 -1.5224 22.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4896 -2.3467 21.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8986 -2.3435 23.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7357 -2.2796 21.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0720 1.0722 22.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7688 3.2836 20.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3589 2.6507 18.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8776 1.4189 17.1380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1045 -0.7421 18.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 34 1 0 0 0 0 + 4 35 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 37 1 0 0 0 0 + 8 38 1 0 0 0 0 + 8 39 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 40 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 41 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 42 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 22 1 0 0 0 0 + 17 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 18 19 2 0 0 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0 0 0 0 0 0 0 + 5.4930 1.0810 17.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2020 -0.2280 18.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7870 -0.1730 19.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5860 -0.7940 22.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5990 -0.2270 21.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9780 -1.7480 20.9790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5040 -0.7300 20.9050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0880 0.7230 21.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8340 -0.9780 22.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2860 -0.0830 22.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3930 0.4300 23.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0600 0.0520 23.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8650 0.6300 24.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3070 -0.6390 23.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0960 -1.0300 22.6980 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.5850 0.3810 17.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6120 0.5710 20.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6164 1.6121 22.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4959 2.7668 20.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2907 2.5129 18.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1742 -2.0119 21.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9860 1.5706 16.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0873 -0.8046 18.2841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1607 -1.5962 21.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5633 0.2154 22.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3240 0.2146 23.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7321 1.1214 24.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3070 0.8713 25.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7438 1.4454 23.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3842 -1.4490 24.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2506 -0.4829 23.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9266 -2.0986 22.4997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 15 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 27 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 12 2 0 0 0 0 + 7 11 2 0 0 0 0 + 7 16 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 23 2 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 23 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 14 1 0 0 0 0 + 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-27.3790 18.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5550 -23.8220 17.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.3720 -22.7230 16.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.8380 -21.5010 17.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.5990 -20.4790 16.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.9010 -20.6740 14.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1290 -25.0980 17.3400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 24.2820 -22.1840 18.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0150 -25.3280 19.7840 S 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0439 -22.3427 20.5464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.0507 -19.2653 20.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.8869 -20.6661 19.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.8236 -19.6150 18.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.6727 -22.0483 13.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0973 -23.8617 15.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.4542 -27.8485 17.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1677 -27.8994 19.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8325 -27.4466 18.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6105 -21.3455 18.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.1810 -19.5389 16.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.7189 -19.8856 14.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 16 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 14 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 10 2 0 0 0 0 + 7 17 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 15 2 0 0 0 0 + 8 17 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 28 1 0 0 0 0 + 14 29 1 0 0 0 0 +M END +> +COC(=O)NC=1SC(C)=NC1C=2C=CC=CC2 + +> +Mpro-x1235_0A + +> +AAR-POS-0daf6b7e-35 + +$$$$ +LON-WEI-8f408cad-4 + -OEChem-03302316413D + + 34 35 0 0 0 0 0 0 0999 V2000 + 5.4910 -5.5570 24.3360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9430 -1.9830 25.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0650 -6.7990 25.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6020 -2.2690 25.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6440 -4.4690 20.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9120 -3.6840 20.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2290 -3.5970 25.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1870 -4.5990 25.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5310 -4.2690 25.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9270 -2.9450 25.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5300 -4.5400 24.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3610 -4.9300 22.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4820 -6.1450 21.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6280 -5.7370 23.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3230 -0.6880 25.8710 F 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5070 -5.1320 21.7420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7440 -5.1930 26.7590 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7940 -4.5020 19.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7500 -5.5490 25.7970 S 0 0 0 0 0 0 0 0 0 0 0 0 + 0.8639 -1.4809 25.6997 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8944 -3.2122 19.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9914 -2.9062 21.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7770 -4.3600 20.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1828 -3.8573 25.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8868 -5.6352 25.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9708 -2.6760 25.9012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0547 -3.5657 23.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1750 -4.4692 24.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0863 -4.1310 22.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8987 -5.8636 23.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9661 -7.1079 22.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8500 -6.2482 21.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1141 -4.7919 22.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8824 -6.5196 23.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 14 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 10 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 19 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 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0 0 0 0 0 0 + 9.2520 -1.7160 22.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7260 -0.2700 23.0490 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.2490 -0.1170 23.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0590 -0.8650 22.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4010 -0.5530 22.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3700 -1.3930 20.9490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9740 0.4500 22.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1830 1.1550 23.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8190 0.8840 23.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9890 1.6550 24.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0640 0.3270 24.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5590 1.6850 24.5490 N 0 3 1 0 0 0 0 0 0 0 0 0 + 8.7630 2.4830 25.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7710 3.4340 24.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6280 3.5570 25.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2030 4.1120 23.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3360 4.9890 23.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8998 0.7623 22.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4750 2.3807 22.0793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6503 1.2588 22.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2682 2.7020 22.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9887 3.3714 20.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7210 3.8098 20.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2007 1.5101 19.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0366 2.8800 18.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1495 1.1444 17.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4186 -0.8344 18.8700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0831 -1.5351 22.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7935 -2.3258 21.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0962 -2.2644 23.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9824 -2.2545 22.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6410 -1.6798 21.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0242 0.6807 22.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6276 1.9273 24.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0981 1.1797 25.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3626 2.6885 24.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9728 0.3548 24.1840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3094 -0.3018 25.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5039 2.1528 23.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1996 1.7932 26.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4531 3.0795 26.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1588 4.0155 23.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9068 5.4422 22.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4975 4.4078 22.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9461 5.7818 23.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 32 1 0 0 0 0 + 6 33 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 34 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 36 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 38 1 0 0 0 0 + 9 39 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 40 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 41 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 42 1 0 0 0 0 + 14 43 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 44 1 0 0 0 0 + 15 45 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 25 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 23 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 46 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 2 0 0 0 0 + 21 22 1 0 0 0 0 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0 0 0 0 0 0 0 0 0 + 5.8660 -3.4500 21.8780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8450 -2.7570 23.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8520 -2.8940 23.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7780 -3.7880 23.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5802 -5.7812 19.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8735 -5.3880 20.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4535 -4.6004 19.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0930 -4.6899 19.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1105 -3.4400 19.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1194 -0.8419 22.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6462 -2.4563 22.2517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1510 -0.9697 21.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8152 -1.3278 24.3227 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0547 -3.7893 24.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2777 -3.4586 22.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1756 -4.8039 23.4729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 13 1 0 0 0 0 + 1 14 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 17 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 8 2 0 0 0 0 + 6 7 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 19 1 0 0 0 0 + 7 20 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 21 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 23 1 0 0 0 0 + 12 24 1 0 0 0 0 +M CHG 1 1 1 +M END +> +COC1=CC(OC)=NC(C=N)=N1 + +> +Mpro-x12080_0A + +> +AAR-RCN-748c104b-1 + +$$$$ +PET-UNK-3c72d439-1 + -OEChem-03302316413D + + 33 35 0 0 0 0 0 0 0999 V2000 + 8.9870 0.6670 20.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3800 -0.3250 21.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8600 -1.1410 22.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3200 -0.8810 22.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5870 0.1260 23.6350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8630 0.5360 23.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9040 -0.0200 23.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3010 -1.5370 22.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5940 -1.0750 22.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8620 -1.8750 21.2970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2420 -0.7610 20.7580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5400 -0.1470 19.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3850 0.6260 20.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8880 0.8020 21.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8220 1.6220 21.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1950 2.2940 20.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6370 2.1590 19.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7420 1.3250 18.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2910 1.2050 17.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3670 0.4870 17.3750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9650 -0.1650 18.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2691 -0.8688 23.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7209 -2.2099 22.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0883 1.3463 24.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9130 0.3560 23.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0626 -2.3766 21.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8540 -1.6063 21.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3585 0.2814 22.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4643 1.7478 22.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3483 2.9308 20.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1396 2.6928 18.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8026 1.7317 16.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8427 -0.7486 18.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 30 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 32 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 33 1 0 0 0 0 +M END +> +ClC=1C=CN=C(CC(=O)NC=2C=NC=C3C=CC=CC23)C1 + +> +Mpro-x11810_0A + +> +PET-UNK-3c72d439-1 + +$$$$ +LON-WEI-b8d98729-8 + -OEChem-03302316413D + + 65 67 0 1 0 0 0 0 0999 V2000 + 9.3580 1.2760 20.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3300 1.1980 21.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0360 2.0380 22.6670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7650 3.2020 23.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3030 4.4610 22.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9950 5.5970 23.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1260 5.4820 23.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7340 6.6480 24.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8840 6.5700 25.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5940 4.2330 24.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9350 3.0760 23.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4990 1.7370 24.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2590 0.1510 21.2930 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.5980 0.4440 19.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3830 1.1110 19.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8290 1.4260 18.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5100 1.0470 17.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6810 0.4010 17.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1980 0.1150 18.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5440 -1.2870 21.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7220 -2.3110 21.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6720 -2.1080 20.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1420 -3.7270 21.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1530 -4.5670 20.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7350 -1.5260 22.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6930 -1.4900 23.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8630 -1.5940 24.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0970 -1.7110 23.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1240 -1.8090 22.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9600 -1.7200 21.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3770 -1.5360 24.6220 C 0 0 2 0 0 0 0 0 0 0 0 0 + 13.3320 -0.5660 23.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1260 -2.7400 24.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9700 -3.4330 25.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2304 1.8176 23.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4089 4.5492 22.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6542 6.5715 22.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2450 7.5848 25.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6124 6.0630 26.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6776 6.0020 24.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4818 4.1588 24.8156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7468 1.1611 23.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4084 1.8855 24.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7538 1.1862 24.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4578 0.3834 22.0100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8685 1.3849 20.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8892 1.9541 18.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0747 1.2844 16.5576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1437 -0.4057 18.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1522 -3.7172 21.9253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4363 -4.1652 22.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4623 -5.5928 20.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1444 -4.5846 19.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8602 -4.1366 19.5147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7466 -1.3808 24.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8160 -1.5840 25.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0678 -1.9570 21.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0022 -1.8012 20.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1406 -1.1844 25.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2433 -0.4759 24.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5960 -0.9359 22.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8510 0.4193 23.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5698 -4.3549 25.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3091 -2.7925 26.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9099 -3.6885 26.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 35 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 11 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 36 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 37 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 38 1 0 0 0 0 + 9 39 1 0 0 0 0 + 9 40 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 41 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 42 1 0 0 0 0 + 12 43 1 0 0 0 0 + 12 44 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 20 1 0 0 0 0 + 13 45 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 46 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 47 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 48 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 49 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 25 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 50 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 52 1 0 0 0 0 + 24 53 1 0 0 0 0 + 24 54 1 0 0 0 0 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+ 8.7280 -1.1510 22.4060 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.8790 -0.9670 23.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1090 0.4090 24.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4990 0.6640 24.5770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2110 -0.2790 21.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7160 0.8100 20.9770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1470 -0.7870 20.6060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4060 -0.1810 19.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3090 0.6730 19.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8380 0.8610 21.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8100 1.7240 21.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1980 2.4340 20.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6160 2.2850 19.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6800 1.4030 18.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1760 1.2280 17.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1880 0.4350 17.2420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7740 -0.2490 18.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0301 -2.0640 21.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9592 1.2277 24.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6864 -2.2066 22.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8149 -1.0836 23.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1643 -1.7257 24.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7807 1.1560 23.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5089 0.5102 25.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8498 -1.6995 20.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2977 0.3150 22.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4710 1.8546 22.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3857 3.1089 20.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1314 2.8442 18.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6973 1.7780 16.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5933 -0.9025 17.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 26 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 2 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13.0470 -0.1840 22.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7580 -1.2340 22.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0050 -1.8540 21.0150 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4980 -1.7950 22.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7186 -2.3225 18.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1189 -3.3160 18.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4665 -3.7113 19.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1555 -3.5089 21.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3771 -0.9288 22.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7881 -2.1163 24.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6034 -2.9741 23.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2921 -3.5740 23.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9812 0.1839 24.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0325 0.2563 22.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3085 -2.6360 21.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 6.6610 0.2180 19.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5410 1.0410 20.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1640 1.4060 21.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1030 2.2370 21.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3650 2.7400 20.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6870 2.4180 19.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7850 1.5690 19.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2060 1.2510 17.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2570 0.4990 17.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9520 0.0000 18.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6471 -1.8999 20.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0270 0.4806 23.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2648 1.2596 24.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2810 0.3722 23.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8028 -2.2469 21.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1921 -1.3107 22.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9060 -2.3945 21.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2045 -1.2390 23.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4540 -2.8450 22.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7242 1.0210 22.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8366 2.5046 22.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5270 3.3930 20.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0983 2.8149 18.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6312 1.6486 16.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8056 -0.6205 18.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 26 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 23 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 33 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 35 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 37 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 38 1 0 0 0 0 +M END +> +ClC=1C=CC=C(C1)[C@H]2CCN(C2=O)C=3C=NC=C4C=CC=CC34 + +> +Mpro-P0816_0A + +> +EDG-MED-5d232de5-8 + +$$$$ +MAT-POS-e69ad64a-2 + -OEChem-03302316413D + + 44 47 0 1 0 0 0 0 0999 V2000 + 14.0580 -1.6590 21.1910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8770 -0.8860 22.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2750 0.1590 23.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3310 0.8330 23.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0080 0.4350 23.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9400 0.9320 24.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7370 0.1930 24.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5510 -1.2760 22.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5990 -0.5760 22.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0860 -0.5980 22.8160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.3930 -0.0560 21.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7610 0.9720 21.0200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3340 -0.8110 21.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8650 -2.0410 21.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2890 -2.4820 22.6060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8370 -2.7940 20.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5040 -3.9830 20.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6350 -0.2150 19.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0900 -0.3650 18.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5710 0.2700 17.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5600 1.1000 17.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0070 1.3730 19.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5630 0.6970 20.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9520 2.3000 19.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4770 2.5450 20.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0170 1.8910 21.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0350 0.9910 21.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3150 0.4463 23.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6204 1.6502 24.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4591 -0.4882 24.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9052 0.8845 23.8731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2622 -2.1054 21.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7543 -1.6362 22.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0670 -3.1771 21.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3713 -2.1210 20.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7423 -4.5330 19.4409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2737 -3.6014 19.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9693 -4.6576 20.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9168 -1.0384 18.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1286 1.6020 16.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5205 2.8168 18.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 3.2538 20.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6294 2.0950 22.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4441 0.4961 22.2774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 8 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 29 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 10 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 32 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 23 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 39 1 0 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0 + 6.2770 0.2080 20.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9140 0.0530 22.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7480 -0.1070 18.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8700 0.4280 17.8580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7060 0.8550 18.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3790 0.7810 19.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3895 -1.8983 22.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7000 0.9267 23.6649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1913 -0.2772 25.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7198 -1.7816 24.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5055 -0.5398 24.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9419 -2.0637 25.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2647 -2.5088 23.6751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5631 -3.0514 23.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0363 -0.7715 22.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9360 -1.9960 21.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1408 0.6162 21.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4130 -1.7217 21.2690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6479 0.5886 22.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9118 0.4714 22.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9176 -1.0141 22.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6927 -0.4537 18.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9828 1.2808 17.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4320 1.1651 20.0463 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 14 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 17 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 33 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 +M END +> +CC=1C=CN=CC1NC(=O)[C@H]2[C@@H]3CCCC[C@H]23 + +> +Mpro-x10626_0A + +> +MAT-POS-590ac91e-19 + +$$$$ +MAT-POS-6c284e65-1 + -OEChem-03302316413D + + 54 57 0 0 0 0 0 0 0999 V2000 + 9.0380 1.4660 21.1770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8480 0.3870 21.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9360 -0.6500 21.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0600 -0.0640 20.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9530 0.7700 20.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5710 1.0780 21.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5090 1.9010 21.9250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7780 2.4560 20.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1090 2.1940 19.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1960 1.3430 19.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5940 1.0370 17.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6210 0.2480 17.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3220 -0.2770 18.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3950 0.0920 22.9440 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2220 -1.1420 23.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4100 -1.2630 24.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3820 -2.4900 25.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9490 -2.1470 23.0810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9010 -3.3380 23.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1310 -3.5590 24.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1050 -4.8100 25.4560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7060 -4.9500 26.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8790 -5.9250 24.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1850 1.1280 23.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6250 1.1810 23.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2290 0.0600 22.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5060 0.1610 22.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1510 -1.1750 21.1670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2530 1.3100 22.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6600 2.4230 22.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3500 2.3630 23.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5561 -1.4462 20.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2910 -1.0760 21.8806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1273 0.6561 22.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2365 2.1212 22.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9398 3.1009 21.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5357 2.6405 18.7860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0301 1.4700 17.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1565 -0.9162 18.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8236 -0.4311 25.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7777 -2.6240 26.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4826 -4.1558 23.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7523 -6.0100 27.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3861 -4.3654 27.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6776 -4.5802 26.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7175 -6.8139 25.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5569 -6.1397 23.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9475 -5.6635 24.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7213 2.1055 23.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1673 0.9266 24.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7031 -0.8828 22.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.2785 1.3435 21.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2206 3.3410 22.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8885 3.2457 23.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 32 1 0 0 0 0 + 3 33 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 34 1 0 0 0 0 + 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V2000 + 5.7530 -3.3970 23.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9920 -4.1410 22.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2770 -5.3780 22.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2320 -4.9850 19.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3930 -2.1870 23.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9070 -4.1420 24.3150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5680 -2.4310 21.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8960 -3.6240 21.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3140 -1.7230 22.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0470 -4.2550 20.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6370 -5.3300 23.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2534 -6.1902 21.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1778 -1.6220 24.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5462 -3.8627 25.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2939 -2.0544 20.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8403 -0.7988 23.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9463 -4.0434 19.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0068 -6.1124 24.0805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 5 1 0 0 0 0 + 1 6 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 11 2 0 0 0 0 + 3 12 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 9 2 0 0 0 0 + 5 13 1 0 0 0 0 + 6 11 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 7 15 1 0 0 0 0 + 8 10 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 17 1 0 0 0 0 + 11 18 1 0 0 0 0 +M END +> +O=CC1=C2C=CNC2=CC=C1 + +> +Mpro-x10812_0A + +> +ALP-POS-c59291d4-5 + +$$$$ +ALP-POS-477dc5b7-4 + -OEChem-03302316413D + + 43 47 0 1 0 0 0 0 0999 V2000 + 9.4980 1.4660 21.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0570 0.4530 21.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5750 -0.2170 23.0860 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.9160 0.5120 24.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8710 0.6890 25.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0940 1.3290 25.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1100 -0.1560 23.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7640 0.6580 24.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1380 0.8420 24.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8840 0.1980 23.0620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8830 -0.8390 22.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2520 -0.6420 22.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2030 -1.4770 20.9720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9810 -0.2560 21.3580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7960 -1.5340 22.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0560 -1.6610 22.9160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1220 0.1420 20.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9430 0.9270 20.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4680 1.3260 21.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3400 2.0900 21.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6370 2.5090 20.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0560 2.1570 19.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2150 1.3580 19.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7060 0.9780 18.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7960 0.2450 17.8760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4670 -0.1550 18.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5773 1.5042 23.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0505 -0.0764 24.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3822 1.3050 26.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1079 -0.3003 25.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6196 1.4803 24.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9515 0.3513 23.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4179 -1.5160 21.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8976 -1.5041 22.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7155 -2.3697 21.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8195 -2.1039 23.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8051 -2.2826 22.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0058 1.0213 22.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9915 2.3708 22.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7526 3.1177 20.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4997 2.4901 18.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1589 1.3055 17.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3491 -0.7582 18.8090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 27 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 29 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 31 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 33 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 17 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 26 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 38 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 40 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 41 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 42 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 43 1 0 0 0 0 +M END +> +ClC=1C=CC=2OCCC3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C2C1 + +> +Mpro-P2197_0A + +> +ALP-POS-477dc5b7-4 + +$$$$ +LON-WEI-0a73fcb8-7 + -OEChem-03302316413D + + 37 39 0 1 0 0 0 0 0999 V2000 + 6.4820 0.4930 17.6400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6360 0.7950 20.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4510 0.5920 24.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3250 1.0650 21.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3040 -0.1640 24.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9460 1.3890 19.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7020 0.0650 21.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7870 0.0570 19.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1280 -0.1050 18.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0950 0.3030 23.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8090 -0.9360 22.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9390 1.1300 24.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3120 -0.0180 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4660 -1.2440 22.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0830 0.8590 21.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6980 -0.4310 20.9180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7840 1.7850 22.5090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3160 0.9370 24.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0730 -0.7490 22.8830 C 0 0 1 0 0 0 0 0 0 0 0 0 + 5.4130 1.2310 17.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5750 -0.5970 23.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8990 -1.7370 21.1310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8323 1.2897 24.7509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3302 -0.8831 24.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2596 0.0230 23.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0546 1.9679 19.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9604 -0.7495 18.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8961 1.8497 23.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3809 1.5289 25.3879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3650 0.2221 23.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1049 -1.9843 21.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0266 1.1615 21.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1571 -0.1399 22.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5634 -1.4066 21.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6364 2.6667 22.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8054 -1.8064 22.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8859 1.7307 17.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 20 2 0 0 0 0 + 2 6 2 0 0 0 0 + 2 8 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 10 2 0 0 0 0 + 3 13 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 7 2 0 0 0 0 + 5 12 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 19 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 16 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 13 2 0 0 0 0 + 11 14 1 0 0 0 0 + 11 22 1 0 0 0 0 + 12 18 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 30 1 0 0 0 0 + 14 21 2 0 0 0 0 + 14 31 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 37 1 0 0 0 0 +M END +> +OCC=1C=CN=CC1NC(=O)C2CCOC=3C=CC(Cl)=CC23 + +> +Mpro-x10942_0A + +> +LON-WEI-0a73fcb8-7 + +$$$$ +BAR-COM-0f94fc3d-58 + -OEChem-03302316413D + + 38 39 0 1 0 0 0 0 0999 V2000 + 7.7770 -3.0880 23.4820 N 0 3 0 0 0 0 0 0 0 0 0 0 + 6.6050 0.6600 17.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4340 1.1880 17.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2240 -0.4410 23.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1670 -2.1840 21.5960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3140 -1.7590 21.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2340 0.3610 24.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5010 -1.3990 22.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8160 -1.5260 22.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8130 -0.7480 22.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7840 0.6710 20.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3710 0.1210 18.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0100 0.0730 19.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9900 1.2110 19.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4440 0.9420 21.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5120 0.7530 25.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7220 -0.8390 20.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9120 -0.3620 24.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4280 -2.3760 22.3730 C 0 0 1 0 0 0 0 0 0 0 0 0 + 13.6300 -1.1080 22.4960 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5370 0.2030 23.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0784 -2.6977 24.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7847 -2.9948 23.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0248 -4.0562 23.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8015 1.6195 17.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0017 1.1051 25.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0536 -2.2315 21.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3227 -0.3009 18.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0310 1.6461 19.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1935 1.6211 22.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4491 1.4073 21.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4410 -0.0049 22.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4386 0.6755 25.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0861 0.7582 25.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7034 1.6850 24.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7150 -0.7916 20.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9323 -3.1274 21.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3280 0.8180 24.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 19 1 0 0 0 0 + 1 22 1 0 0 0 0 + 1 23 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 12 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 8 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 17 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 20 1 0 0 0 0 + 10 21 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 15 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 28 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 15 31 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 21 38 1 0 0 0 0 +M CHG 1 1 1 +M END +> +COC=1C=CC(Br)=CC1C(N)C(=O)NC=2C=NC=CC2C + +> +Mpro-x10856_0A + +> +BAR-COM-0f94fc3d-58 + +$$$$ +PET-UNK-7fb4f80a-2 + -OEChem-03302316413D + + 41 43 0 0 0 0 0 0 0999 V2000 + 14.1230 -1.5140 21.2900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9080 -0.8870 22.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2970 -0.1230 23.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3170 0.4160 24.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9750 0.1940 23.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5770 -1.1350 22.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5900 -0.5780 22.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1280 -0.7970 22.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6240 0.0390 21.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1500 1.1050 21.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5490 -0.4800 20.7890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7490 0.1090 19.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0650 0.1110 18.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3360 0.7000 17.4680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2340 1.3320 17.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5510 0.7790 20.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7770 1.4190 19.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5930 2.1000 19.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1810 2.1210 20.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0890 0.8200 21.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9130 1.4560 21.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3400 1.2900 23.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0850 2.5430 24.0910 S 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8600 2.0060 25.3890 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0820 3.3590 23.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6160 3.3770 24.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3432 0.0523 23.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5993 1.0109 25.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2206 0.6267 24.6334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3031 -1.7577 21.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9819 -1.8589 22.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5364 -0.5432 23.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2852 -1.4034 21.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9662 -0.4013 18.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6449 1.8126 17.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0096 2.6088 18.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2826 2.6559 21.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6648 0.3494 22.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5624 4.2700 24.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4066 2.7077 24.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8452 3.6793 23.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 28 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 30 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 31 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 17 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 36 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 38 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 25 2 0 0 0 0 + 23 26 1 0 0 0 0 + 26 39 1 0 0 0 0 + 26 40 1 0 0 0 0 + 26 41 1 0 0 0 0 +M END +> +CS(=O)(=O)OC=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1 + +> +Mpro-P2214_0B + +> +PET-UNK-7fb4f80a-2 + +$$$$ +LON-WEI-120e5cf5-5 + -OEChem-03302316413D + + 39 40 0 0 0 0 0 0 0999 V2000 + 5.7870 -4.9460 19.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4590 -4.0820 20.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0220 -2.9270 19.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7410 -4.1150 21.4610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2950 -5.2400 22.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3200 -4.7550 23.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4000 -3.0410 22.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4760 -2.5120 23.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0040 -3.6730 24.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0830 -3.1790 25.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8890 -3.0360 25.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6200 -2.9490 26.5340 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8390 -2.2380 27.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9360 -3.3580 26.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9940 -2.4550 26.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2910 -2.9050 27.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5380 -4.2380 27.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4850 -5.1230 27.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1820 -4.6910 27.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7232 -3.0313 18.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6323 -1.9790 19.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1196 -2.9315 19.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7965 -5.9871 21.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1678 -5.6978 22.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4255 -4.3346 22.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0274 -5.5978 24.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3200 -3.4334 22.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6534 -2.2187 21.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0219 -1.7808 23.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6026 -2.0258 22.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8907 -4.1214 24.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4290 -2.1455 28.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5839 -1.2354 27.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9152 -2.7972 27.7516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8049 -1.4122 26.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1150 -2.2103 26.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5535 -4.5861 27.4304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6786 -6.1571 27.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3602 -5.3830 27.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 9 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 27 1 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 36 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 38 1 0 0 0 0 + 19 39 1 0 0 0 0 +M END +> +CN(C(=O)C1CCN(CC1)C(C)=O)C1=CC=CC=C1 + +> +Mpro-x2754_0A + +> +LON-WEI-120e5cf5-5 + +$$$$ +EDJ-MED-7889e8da-3 + -OEChem-03302316413D + + 51 54 0 1 0 0 0 0 0999 V2000 + 14.0470 -1.5310 21.2710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8090 -0.8090 22.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5070 -1.2560 22.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1500 0.1820 23.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1700 0.7160 23.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8460 0.2900 23.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7980 0.9170 24.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4340 0.7100 24.2620 N 0 3 2 0 0 0 0 0 0 0 0 0 + 7.4020 1.2890 25.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7440 2.5330 24.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7360 3.0030 25.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3020 3.0650 23.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7550 4.2330 22.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5070 -0.6900 22.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0490 -1.0540 22.7080 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.2140 -0.6970 23.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5480 -0.2210 21.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0340 0.8740 21.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4960 -0.7590 20.8620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7620 -0.1890 19.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6390 0.6350 20.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1750 0.8590 21.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1190 1.6860 21.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4950 2.3320 20.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2320 3.4800 20.9770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8720 2.1410 19.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9540 1.2770 19.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4100 1.0200 17.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4430 0.2400 17.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0940 -0.3350 18.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2652 -2.0396 21.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1679 0.5378 23.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4351 1.4757 24.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8724 0.4697 25.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9906 1.9980 24.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3858 1.2059 23.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6226 0.5300 25.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8617 1.5549 26.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1303 2.6442 23.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3820 4.4880 21.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7314 4.0156 22.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7368 5.0805 23.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9538 -2.1266 22.4832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5195 -1.3250 24.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1484 -0.8646 23.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2048 -1.6677 21.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6660 0.3663 22.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7711 1.8361 22.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3493 2.6445 18.5272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8832 1.4888 16.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9416 -0.9601 18.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 32 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 33 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 14 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 34 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 36 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 37 1 0 0 0 0 + 9 38 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 40 1 0 0 0 0 + 13 41 1 0 0 0 0 + 13 42 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 43 1 0 0 0 0 + 16 44 1 0 0 0 0 + 16 45 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 30 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 27 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 47 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 48 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 26 2 0 0 0 0 + 26 27 1 0 0 0 0 + 26 49 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 50 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 51 1 0 0 0 0 +M CHG 1 8 1 +M END +> +CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(Cl)C=CC23)C=4C=C(Cl)C=CC4C1 + +> +Mpro-P2101_0A + +> +EDJ-MED-7889e8da-3 + +$$$$ +BEN-DND-7e92b6ca-2 + -OEChem-03302316413D + + 46 48 0 0 0 0 0 0 0999 V2000 + 6.7590 1.0460 16.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1200 0.7430 18.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3580 -0.4360 18.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1790 1.6050 18.5040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5130 1.4250 19.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7970 0.2930 20.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1510 0.1350 21.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2020 1.0530 22.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8950 2.1380 21.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5510 2.3410 20.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7420 -0.6780 19.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9260 -1.9990 20.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3220 -2.9750 20.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7920 -2.1120 21.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9630 -3.3710 22.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6460 -1.0030 22.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0680 -1.2190 21.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8390 -1.2800 22.8780 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1190 -0.8110 22.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3320 0.4750 23.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2060 1.1150 23.8080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3660 2.3370 24.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1750 -1.5160 22.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4350 -0.9460 22.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6510 0.3050 22.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6090 1.0180 23.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0570 -1.1668 18.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9579 2.4189 17.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3938 -0.7071 22.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6990 0.9189 23.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1363 2.8366 21.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3184 3.2045 19.5284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6914 -3.2383 23.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9976 -3.6889 22.8126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3291 -4.1381 21.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2710 -0.0695 21.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6148 -0.9250 23.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1581 -2.1610 21.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4069 -0.3833 21.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3780 2.7259 24.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9654 2.1545 25.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8783 3.0729 23.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0164 -2.5036 21.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2570 -1.4834 21.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6433 0.7310 22.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7883 1.9888 23.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 11 2 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 29 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 15 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 23 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 26 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 40 1 0 0 0 0 + 22 41 1 0 0 0 0 + 22 42 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 43 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 44 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 45 1 0 0 0 0 + 26 46 1 0 0 0 0 +M END +> +COC=1C=CC=CC1OCCN(C)C(=O)C2=CC(=O)NC=3C=CC=CC23 + +> +Mpro-x10419_0A + +> +BEN-DND-7e92b6ca-2 + +$$$$ +MAT-POS-a54ce14d-2 + -OEChem-03302316413D + + 49 52 0 1 0 0 0 0 0999 V2000 + 10.6370 2.9540 24.5670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3010 1.8230 24.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0090 1.3880 24.4280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0660 2.1910 25.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4590 3.3910 24.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7470 4.1790 25.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7040 3.5230 23.1700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0040 4.4890 22.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2260 0.9010 23.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5760 1.2420 23.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4490 0.4260 22.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9700 -0.7340 22.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0730 -1.7850 21.3700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6360 -1.0900 22.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7420 -0.2560 22.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2570 -0.5510 22.9380 C 0 0 1 0 0 0 0 0 0 0 0 0 + 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22.1440 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.2420 -0.1100 21.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6020 1.0320 21.1920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0390 -0.6230 21.1150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1310 -0.0600 20.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9840 0.6140 20.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6710 0.7500 22.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3490 -0.1440 18.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5250 0.3820 17.9000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4400 1.0200 18.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1350 1.1570 19.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3982 -2.2026 21.5250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2258 -1.6655 23.0261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6171 0.5854 22.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8165 -1.7133 24.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0970 -0.0685 24.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1562 -2.1339 21.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7663 -1.4778 21.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4886 1.2886 22.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7326 1.3103 22.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 6.7300 0.1380 19.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6510 1.0320 20.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2500 1.4160 21.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2240 2.2970 21.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5410 2.8370 20.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8810 2.4910 19.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9450 1.5850 18.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3680 1.2060 17.6090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3690 0.3680 17.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0140 -0.1460 18.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9890 0.3100 22.7420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0440 1.1660 23.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3390 0.4330 23.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0330 -0.1370 22.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1990 -0.8350 22.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0610 -1.5270 21.3680 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6990 -0.9940 23.9870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0080 -0.4260 25.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8390 0.2830 24.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4100 -0.6540 23.6190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4120 -0.2670 24.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6990 -1.2260 25.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6660 -2.0120 23.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9850 -2.9590 24.1130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0190 -2.5700 24.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3470 -3.6100 25.6250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3230 -3.5220 26.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6010 -2.5270 26.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1350 -4.7310 27.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0896 -1.3259 20.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8598 -0.7572 21.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7644 1.0049 22.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9400 2.5773 22.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7350 3.5358 20.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3352 2.9107 18.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8441 1.6244 16.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8199 -0.8371 18.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2328 1.9849 22.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6951 1.5828 24.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6620 -0.0343 21.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6096 -1.5492 24.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3814 -0.5361 26.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3107 0.7242 25.6482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1953 0.7805 24.6527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9173 -0.9485 25.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4421 -2.3140 22.7644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6605 -4.5352 25.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2931 -4.5624 28.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9225 -5.6058 26.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0517 -4.9120 27.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 33 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 35 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 37 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 38 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 39 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 40 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 23 1 0 0 0 0 + 15 16 1 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0 0 0 0 0 0 0 0 0 0 + 3.2290 2.4200 27.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5900 3.7100 25.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9234 0.5168 23.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0238 1.2165 25.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7569 0.3998 24.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2829 -1.9661 21.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9691 -2.1830 22.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3245 -1.2374 23.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8338 -1.5089 21.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7718 -0.8270 18.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7800 1.6393 16.9124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1404 2.7170 18.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3084 3.0504 20.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3254 0.4803 22.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2046 0.1790 23.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3998 1.3361 24.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4133 1.8068 24.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2842 0.7651 25.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4617 3.2945 25.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4845 3.3226 27.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4512 1.8539 27.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1253 1.7927 27.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8866 4.5853 26.5706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2581 4.0403 24.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7666 3.1840 26.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 29 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 31 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 17 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 37 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 39 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 40 1 0 0 0 0 + 23 41 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 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3.0980 21.4070 F 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6450 2.2290 21.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1730 2.3370 19.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0830 1.3220 21.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1050 0.4610 21.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6730 0.5170 20.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2140 1.4870 19.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8470 1.6180 18.2030 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9250 0.8730 17.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5280 1.1630 16.7640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3410 -0.1570 18.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7540 -0.3600 19.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1320 -1.5630 20.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3740 -2.5290 20.8130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2970 -1.5080 21.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6510 -2.4720 22.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1250 -2.5040 22.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5510 -1.1540 22.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8890 -0.8530 22.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2200 0.4690 23.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1610 1.2500 23.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4160 2.6200 23.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8790 -1.7170 22.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1840 -1.2620 22.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5100 0.0340 22.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5360 0.9050 23.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7896 3.0652 19.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6423 1.2800 22.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4677 -0.2630 22.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4911 2.3025 17.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1564 -0.8015 18.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9469 -0.7844 21.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1258 -2.2028 23.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3305 -3.4726 22.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3297 -3.1309 23.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6590 -2.9103 21.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4754 3.1140 24.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1304 2.6830 24.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8392 3.1196 23.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6348 -2.7378 22.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9518 -1.9265 21.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5321 0.3716 22.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7978 1.9146 23.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 28 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 12 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 32 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 23 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 26 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 37 1 0 0 0 0 + 22 38 1 0 0 0 0 + 22 39 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 40 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 41 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 42 1 0 0 0 0 + 26 43 1 0 0 0 0 +M END +> 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23.6040 13.3020 3.4520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 22.8100 17.7850 2.9420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1034 19.8221 2.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.9266 20.6880 4.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.2395 19.6212 7.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.7815 17.6975 7.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.2671 16.8398 5.0863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.2905 16.1547 6.4293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.3340 12.7346 5.6462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.9610 10.6326 4.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.4979 9.6943 2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.4019 10.8535 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.8673 15.3220 4.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.2389 14.7284 5.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.7908 16.8353 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 1 6 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 20 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 17 2 0 0 0 0 + 9 10 2 0 0 0 0 + 9 14 1 0 0 0 0 + 9 16 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 25 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 26 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 28 1 0 0 0 0 + 14 17 1 0 0 0 0 + 15 29 1 0 0 0 0 + 16 30 1 0 0 0 0 + 18 31 1 0 0 0 0 +M END +> +OC=1C=CC=CC1CNC2=NC=3C=CC=CC3N2 + +> +Mpro-x0390_0A + +> +AAR-POS-0daf6b7e-25 + +$$$$ +RAL-THA-8416115c-13 + -OEChem-03302316413D + + 49 53 0 1 0 0 0 0 0999 V2000 + 8.4660 1.0590 21.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2390 -0.1460 21.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5510 -0.6880 20.2600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5420 -0.1460 19.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5740 0.7940 19.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2140 0.9150 21.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1980 1.7410 21.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4910 2.4880 20.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8000 2.4120 19.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8430 1.5620 18.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1360 1.3650 17.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0100 0.4860 17.1530 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6680 -0.2550 18.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8450 -1.1650 22.2500 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.2490 -0.7380 22.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4370 0.2190 23.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7130 0.6880 23.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8110 0.1660 23.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3630 -1.2670 21.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6240 -0.8140 22.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0100 -1.5000 21.5170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0070 -1.2980 23.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9950 0.0090 24.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3180 0.6410 24.4370 N 0 0 3 0 0 0 0 0 0 0 0 0 + 9.3720 1.8590 25.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7590 1.5850 26.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6500 0.6830 27.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7340 0.7170 28.4210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8810 1.6480 28.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2340 2.2360 27.7470 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7964 -1.6342 20.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7517 0.3450 22.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9424 1.8132 22.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6902 3.1344 21.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2460 3.0038 18.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6100 1.9739 16.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3534 -0.9991 17.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8883 -2.1457 21.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8454 1.4560 24.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8048 0.5222 23.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2424 -2.0251 21.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9739 -1.5617 23.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4368 -2.0941 24.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3094 0.7126 23.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6310 -0.2045 25.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1121 2.5397 24.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3808 2.3358 25.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1753 0.0759 26.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7104 1.9202 29.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 32 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 34 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 37 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 39 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 41 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 42 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 44 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 46 1 0 0 0 0 + 25 47 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 30 2 0 0 0 0 + 27 28 1 0 0 0 0 + 27 48 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 30 1 0 0 0 0 + 29 49 1 0 0 0 0 +M END +> +ClC=1C=CC=2N(CC3=NC=NN3)CCC(C(=O)NC=4C=NC=C5C=CC=CC45)C2C1 + +> +Mpro-P0091_0A + +> +RAL-THA-8416115c-13 + +$$$$ +RAL-MED-2de63afb-2 + -OEChem-03302316413D + + 39 41 0 1 0 0 0 0 0999 V2000 + 9.2420 -0.6540 21.9980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4430 4.2120 21.7230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3430 0.6510 17.4220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7850 -1.0280 22.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1760 1.2950 23.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6760 2.5330 23.4630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2900 1.4080 17.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4940 -1.3140 22.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3520 -0.0700 19.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1210 -0.6740 20.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3910 0.0660 21.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8880 1.0100 22.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8510 4.8570 23.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8530 -0.0850 18.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0100 3.7300 23.0350 C 0 0 1 0 0 0 0 0 0 0 0 0 + 13.0900 5.2870 22.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8010 -2.1320 23.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7250 1.5220 18.9510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6060 1.2180 20.8710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6450 6.2360 21.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2780 0.7770 19.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5440 -0.3080 22.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1210 0.2920 23.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9076 -1.5469 22.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3074 3.8673 20.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8493 1.9881 16.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2224 -2.3358 22.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4610 -0.6897 21.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3934 -1.7043 20.5865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1596 1.8003 22.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2905 5.5752 24.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7475 4.5270 24.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6979 -0.7225 18.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9315 3.7943 23.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9522 -2.6466 22.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7549 -1.7021 23.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4361 -2.8514 23.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8640 0.8401 20.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1212 0.5374 23.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 22 1 0 0 0 0 + 1 24 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 7 2 0 0 0 0 + 3 14 1 0 0 0 0 + 4 8 2 0 0 0 0 + 4 17 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 23 2 0 0 0 0 + 6 15 1 0 0 0 0 + 7 18 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 22 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 14 2 0 0 0 0 + 9 21 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 19 2 0 0 0 0 + 12 22 2 0 0 0 0 + 12 30 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 20 2 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 17 37 1 0 0 0 0 + 18 21 2 0 0 0 0 + 21 38 1 0 0 0 0 + 23 39 1 0 0 0 0 +M END +> +CC=1C=C(NC(=O)CC=2C=NC=NC2)C=C(OC3CC(=O)N3)C1 + +> +Mpro-x10322_0A + +> +RAL-MED-2de63afb-2 + +$$$$ +MAT-POS-c7726e07-5 + -OEChem-03302316413D + + 55 59 0 1 0 0 0 0 0999 V2000 + 9.5300 1.4180 21.3870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0860 0.3830 21.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0130 -0.3040 21.3670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1690 0.1240 20.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9920 0.9040 20.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4800 1.2630 21.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3420 2.0110 21.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6700 2.4590 20.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1180 2.1380 19.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2820 1.3450 19.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7820 0.9620 18.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8720 0.2270 17.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5330 -0.1700 18.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8230 -1.6000 22.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1520 -1.8240 22.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6470 -0.3870 23.0500 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.1810 -0.2490 23.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9950 -1.0230 22.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3430 -0.7270 22.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3160 -1.5690 21.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9180 0.2700 22.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1250 0.9940 23.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7570 0.7510 23.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9320 1.5660 24.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0010 0.2430 24.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5080 1.6020 24.5010 N 0 3 1 0 0 0 0 0 0 0 0 0 + 8.7430 2.4720 25.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7960 3.4280 24.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7990 3.8540 25.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0850 3.7580 23.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1800 4.5360 22.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9973 0.9403 22.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9605 2.2568 22.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7844 3.0673 20.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5821 2.4905 18.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2423 1.2888 17.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4210 -0.7671 18.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9900 -1.5532 22.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6324 -2.3987 21.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0042 -2.3863 23.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8629 -2.3627 22.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5766 -1.8433 21.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9732 0.4833 22.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5732 1.7603 24.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0267 1.1239 25.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3192 2.5955 24.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9086 0.2744 24.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2517 -0.3658 25.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4722 2.0331 23.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1491 1.8365 26.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4540 3.0682 25.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9567 3.4596 23.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6269 4.6857 21.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2257 3.9989 22.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0011 5.5132 23.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 32 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 34 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 37 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 38 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 40 1 0 0 0 0 + 15 41 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 25 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 23 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 43 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 44 1 0 0 0 0 + 23 24 1 0 0 0 0 + 24 26 1 0 0 0 0 + 24 45 1 0 0 0 0 + 24 46 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 47 1 0 0 0 0 + 25 48 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 49 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 50 1 0 0 0 0 + 27 51 1 0 0 0 0 + 28 29 2 0 0 0 0 + 28 30 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 52 1 0 0 0 0 + 31 53 1 0 0 0 0 + 31 54 1 0 0 0 0 + 31 55 1 0 0 0 0 +M CHG 1 26 1 +M END +> +CNC(=O)CN1CC=2C=CC(Cl)=CC2[C@@]3(CCN(C3=O)C=4C=NC=C5C=CC=CC45)C1 + +> +Mpro-P2385_0A + +> +MAT-POS-c7726e07-5 + +$$$$ +TRY-UNI-714a760b-6 + -OEChem-03302316413D + + 31 32 0 0 0 0 0 0 0999 V2000 + 13.8410 -1.7990 21.2570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6700 -1.0110 22.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1010 -0.1180 23.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1640 0.4300 24.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8230 0.1060 23.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3310 -1.3240 22.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3890 -0.7480 22.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9160 -0.9580 22.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4560 -0.1670 21.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0860 0.7960 21.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2950 -0.5890 20.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6300 0.0340 19.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4900 0.8230 20.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8590 0.9320 21.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1440 -0.0390 18.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6190 0.6260 17.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5390 1.3800 17.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9520 1.5070 19.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1448 0.1483 23.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 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14 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 30 1 0 0 0 0 + 18 31 1 0 0 0 0 +M END +> +CC=1C=CN=CC1NC(=O)CC=2C=CC=C(Cl)C2 + +> +Mpro-x2646_0A + +> +TRY-UNI-714a760b-6 + +$$$$ +JAG-UCB-cedd89ab-4 + -OEChem-03302316413D + + 40 43 0 1 0 0 0 0 0999 V2000 + 10.6440 -0.5280 23.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4980 0.6150 17.4170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4980 1.4830 23.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4240 0.7600 23.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2280 -0.5300 20.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5330 0.5830 23.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7960 -0.4070 25.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5430 0.1450 19.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0200 -0.0030 18.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4460 1.4230 17.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8940 1.6420 18.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7460 -1.6960 22.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0090 1.2210 23.8530 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.5250 0.9330 25.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9240 -0.5720 23.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0680 -1.3930 21.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0960 0.4750 21.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0670 0.4600 23.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7590 1.2920 21.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1160 -0.3250 23.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4560 0.9920 19.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0300 -2.0070 23.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4703 -0.9294 21.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8551 -1.3535 20.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5061 -1.2464 25.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0575 -0.5183 25.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8649 -0.6572 18.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0095 1.9264 16.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0483 2.3018 18.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1996 -2.5584 22.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9236 2.2979 23.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8406 1.7220 25.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3775 0.8591 25.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4096 -1.9830 21.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3940 -0.3490 21.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1462 0.1884 23.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9672 -1.3273 23.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0504 1.1423 20.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3275 -1.4189 24.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3431 -3.0529 23.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 15 2 0 0 0 0 + 2 9 2 0 0 0 0 + 2 10 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 6 1 0 0 0 0 + 4 13 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 15 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 20 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 21 2 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 28 1 0 0 0 0 + 11 21 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 22 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 16 22 1 0 0 0 0 + 16 34 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 20 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 21 38 1 0 0 0 0 + 22 39 1 0 0 0 0 + 22 40 1 0 0 0 0 +M END +> +O=C(CC=1C=CC=NC1)N2CCCC2C3=NOC(=N3)C4CC4 + +> +Mpro-x10488_0A + +> +JAG-UCB-cedd89ab-4 + +$$$$ +MAT-POS-fce787c2-5 + -OEChem-03302316413D + + 40 42 0 1 0 0 0 0 0999 V2000 + 13.6390 -1.7980 21.7110 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4240 -0.8500 22.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7820 0.2000 23.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4420 0.6430 23.5470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8040 0.9350 23.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4720 0.6310 23.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0870 -1.1470 22.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0960 -0.4020 22.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6250 -0.6940 22.6690 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.2920 -2.1250 22.8310 N 0 3 0 0 0 0 0 0 0 0 0 0 + 7.6600 -2.3490 24.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1240 0.0310 21.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6180 1.0980 21.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0720 -0.5600 20.7860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3080 -0.0430 19.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2210 0.8340 20.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7440 1.0710 21.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7070 1.9330 21.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0930 2.5970 20.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5140 2.4010 19.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5880 1.5170 18.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0670 1.2680 17.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0570 0.4330 17.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6480 -0.2010 18.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0803 1.7458 24.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7120 1.2055 24.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8124 -1.9591 21.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0980 -0.1875 23.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6629 -2.4026 22.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1294 -2.6683 22.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4163 -3.4159 24.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3508 -2.0458 24.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7376 -1.7534 24.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8080 -1.4620 21.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2068 0.5632 22.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3622 2.0988 22.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2755 3.2744 20.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0251 2.9234 18.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5954 1.7921 16.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4488 -0.8867 18.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 25 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 37 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 39 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 40 1 0 0 0 0 +M CHG 1 10 1 +M END +> +CNC(C(=O)NC=1C=NC=C2C=CC=CC12)C=3C=CC(Cl)=C(Cl)C3 + +> +Mpro-P0129_0A + +> +MAT-POS-fce787c2-5 + +$$$$ +MIC-UNK-66895286-3 + -OEChem-03302316413D + + 29 30 0 0 0 0 0 0 0999 V2000 + 13.6820 -1.7490 22.0380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3890 -0.6700 22.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6810 0.5220 23.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6490 1.4120 23.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3540 1.1100 22.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1050 -1.0080 22.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0840 -0.0980 22.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7910 -0.4360 21.8680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9330 0.3960 21.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1970 1.5640 20.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5910 -0.2040 20.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2460 0.1900 19.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3240 1.1370 19.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4950 2.0490 19.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8260 -0.2890 18.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2470 0.3490 17.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3060 1.2280 17.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6944 0.7575 23.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8561 2.3461 23.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5549 1.8107 23.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8986 -1.9612 21.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4850 -1.3747 22.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6420 -1.3000 20.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8249 0.1781 21.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1544 2.6895 20.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8650 2.6777 19.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8553 1.4506 20.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6013 -1.0379 18.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7244 1.8169 17.1978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 19 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 21 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 22 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 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0 + 12.9320 -1.0060 22.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0930 -1.7740 21.0090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7100 -0.7700 20.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7880 -0.2290 19.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6690 0.5270 20.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2530 0.5610 21.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1440 1.2630 21.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3960 1.9640 21.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7580 1.9710 19.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9030 1.2580 19.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3230 1.2240 17.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3850 0.5540 17.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0750 -0.1600 18.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9997 -2.0496 22.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3042 -0.4502 23.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4690 -1.3236 24.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7508 1.5280 23.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3025 1.0417 25.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7886 1.1043 24.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4247 0.1079 23.1038 H 0 0 0 0 0 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12.8980 0.0260 23.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2850 -1.2590 22.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5890 -0.8790 22.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8690 -1.5510 21.4190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2780 -0.1750 21.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8730 0.8480 21.1870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1220 -0.5900 20.9530 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4300 0.0040 19.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3260 0.8720 20.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8130 1.1010 21.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7670 1.9560 21.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1820 2.6240 20.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6360 2.4330 19.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7140 1.5510 19.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2220 1.3060 17.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2360 0.4940 17.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8130 -0.1320 18.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0572 0.0900 27.1702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2430 -1.1342 26.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3723 -1.7521 27.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1439 1.1481 27.7000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2732 0.5301 28.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5807 1.7915 24.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6421 0.2481 25.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3325 -1.7325 24.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9166 -1.1978 23.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7788 -2.1381 22.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1115 1.2607 24.9347 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9223 0.3222 23.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0681 -1.9690 21.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7108 -1.4160 21.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2560 0.5921 22.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3916 2.1137 22.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3600 3.3013 20.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1686 2.9594 18.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7537 1.8133 16.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6389 -0.7934 18.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 31 1 0 0 0 0 + 5 6 1 0 0 0 0 + 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0 0 0999 V2000 + 8.9270 0.9580 21.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5640 -0.1740 21.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0770 -0.8820 22.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5540 -0.6320 23.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0010 0.3620 23.9020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3350 0.7400 23.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2500 0.1080 23.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4810 -1.2940 22.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8090 -0.9170 22.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9540 -1.7640 21.2760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6980 -0.9030 20.8480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1140 -0.4030 19.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0540 0.4730 19.7460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7680 0.8160 18.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5930 0.1930 17.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4120 -0.5600 18.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3370 0.9850 20.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3230 1.8460 20.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0040 2.2220 19.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7060 1.7180 18.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5318 -0.5086 23.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9055 -1.9634 22.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3009 0.8465 24.5665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6626 1.5290 24.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2862 0.4124 23.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1636 -2.0986 21.5953 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4739 -1.8344 21.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1980 -1.1999 18.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5856 0.6990 21.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7547 2.2483 21.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1957 2.9157 19.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4518 2.0063 17.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 2 0 0 0 0 + 13 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0 0 0 0 0 0 0 0 0 0 0 + 5.3720 -5.4870 23.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1910 -5.6930 25.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6300 -6.4650 26.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1470 -7.1050 26.9380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6750 -6.7350 23.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2650 -7.0030 23.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3940 -5.7700 23.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9930 -4.6250 24.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3900 -4.2890 23.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8116 -3.9358 22.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2703 -3.9615 22.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5255 -1.7309 19.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7566 -2.0731 20.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3307 -3.3356 19.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7129 -5.4830 27.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1488 -6.3622 25.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3178 -4.5742 25.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6223 -6.5999 22.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2931 -7.6151 23.4219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8187 -7.8167 23.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3170 -7.3030 24.7580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3169 -5.4827 22.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3914 -5.9941 23.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3486 -3.7398 24.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0548 -4.9090 25.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2931 -3.8763 22.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8216 -3.5272 24.5219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 2 0 0 0 0 + 11 12 1 0 0 0 0 + 12 27 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 13 21 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 3 0 0 0 0 + 17 18 1 0 0 0 0 + 17 30 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 32 1 0 0 0 0 + 18 33 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 34 1 0 0 0 0 + 19 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0 0 + 5.4550 0.9280 20.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8330 1.3970 19.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6280 2.0700 19.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6590 0.2210 20.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1960 0.0250 18.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6290 0.4640 17.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4770 1.1350 17.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3883 0.1231 23.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8348 1.1315 24.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4259 0.6547 24.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1017 -1.8881 21.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8956 -1.8914 22.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5952 -0.4325 23.7197 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6829 -1.6149 21.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7973 -1.3265 23.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5083 -0.2178 23.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9258 0.8680 23.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7362 0.9816 21.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9952 2.2037 21.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3431 2.3248 18.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7328 2.8950 19.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1281 -0.5149 18.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0072 1.4986 16.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 23 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 18 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 28 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 18 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 37 1 0 0 0 0 +M END +> +NC=1C=NC=C2N(CCCC12)C(=O)CC=3C=CC=C(Cl)C3 + +> +Mpro-x12202_0A + +> +ALP-POS-cd485364-2 + +$$$$ +VLA-UCB-34f3ed0c-11 + -OEChem-03302316413D + + 41 45 0 1 0 0 0 0 0999 V2000 + 9.1270 1.5820 21.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7420 0.5160 21.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2700 -0.1940 22.7680 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.6330 0.5200 23.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6480 1.0770 24.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7830 1.6780 24.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7930 -0.1970 22.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4580 0.7780 23.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8400 0.8600 23.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5800 -0.0510 22.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5490 -1.1210 22.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9270 -1.0100 22.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8540 -2.0150 21.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8080 -0.3450 20.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7980 -1.5880 21.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0820 -2.5360 21.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7020 -1.5250 22.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9120 0.0410 19.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7910 0.8750 20.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2980 1.1220 21.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2060 1.9230 21.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5640 2.5300 20.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0030 2.3270 19.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1170 1.4870 19.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5970 1.2120 17.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6380 0.4330 17.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2720 -0.1290 18.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0162 1.3519 23.6111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9947 -0.2013 24.5134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1531 1.8386 25.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0024 0.2559 25.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3332 1.6245 24.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6592 -0.0118 22.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0651 -1.9127 21.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9555 -2.3151 23.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7918 0.6712 22.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8402 2.0846 22.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7107 3.1677 20.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4970 2.8107 18.4846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0816 1.6661 16.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1230 -0.7588 18.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 28 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 30 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 8 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 18 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 27 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 36 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 37 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 38 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 39 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 26 1 0 0 0 0 + 25 40 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 41 1 0 0 0 0 +M END +> +ClC=1C=CC=2OCC[C@]3(NC(=O)N(C3=O)C=4C=NC=C5C=CC=CC45)C2C1 + +> +Mpro-P0143_0A + +> 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0 0 0 0 0 0 0 0 0 0 0 0 + 20.8171 7.1782 21.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.8453 6.9384 25.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 26.0313 5.8866 29.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.7646 5.0506 26.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.9237 3.7587 22.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.0457 5.6410 21.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.6400 4.6820 25.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.2504 6.4195 25.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 + 27.4515 7.0191 28.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.9276 2.7384 27.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 18 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 9 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 6 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 15 2 0 0 0 0 + 5 21 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 17 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 14 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 26 1 0 0 0 0 + 13 27 1 0 0 0 0 + 14 17 1 0 0 0 0 + 14 28 1 0 0 0 0 + 16 17 2 0 0 0 0 +M END +> +NC=1C=CC(=CC1)S(=O)(=O)NC=2C=CC=CN2 + +> +Mpro-x1119_0A + +> +AAR-POS-0daf6b7e-42 + +$$$$ +BRU-LEF-c49414a7-1 + -OEChem-03302316413D + + 40 42 0 1 0 0 0 0 0999 V2000 + 6.6010 0.4720 17.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0900 4.6580 22.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7200 0.5630 20.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6600 0.3350 22.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8860 2.4120 23.5430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9960 -0.5190 22.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9970 1.1630 19.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3530 0.6910 23.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8100 -0.0730 21.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9110 -0.1020 19.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2970 -0.1220 18.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6440 3.3690 22.4940 C 0 0 2 0 0 0 0 0 0 0 0 0 + 13.3110 -0.8860 21.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9900 -1.3070 22.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6700 1.1230 23.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9730 4.0990 22.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2670 0.6890 21.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7210 -0.6670 20.8800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1890 1.0480 21.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3760 6.5660 22.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5370 -0.9020 22.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4690 1.0970 17.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1690 5.3590 22.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2286 4.9169 23.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6872 0.6683 22.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0721 1.6773 19.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6043 1.2943 23.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2049 -0.6441 18.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1979 2.9649 21.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0707 -1.5132 21.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7307 -2.2614 21.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7576 3.8746 23.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3903 4.0199 21.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3467 1.2901 21.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0702 -0.3119 22.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0534 1.1806 22.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4695 -1.5707 21.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0492 -0.7524 23.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4721 -1.9628 22.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8928 1.5763 17.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 22 2 0 0 0 0 + 2 12 1 0 0 0 0 + 2 23 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 7 2 0 0 0 0 + 3 10 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 15 2 0 0 0 0 + 4 25 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 14 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 18 1 0 0 0 0 + 9 19 2 0 0 0 0 + 9 21 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 18 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 16 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 16 23 1 0 0 0 0 + 16 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 17 34 1 0 0 0 0 + 17 35 1 0 0 0 0 + 17 36 1 0 0 0 0 + 18 37 1 0 0 0 0 + 20 23 2 0 0 0 0 + 21 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 40 1 0 0 0 0 +M END +> +CC=1C=CN=CC1NC(=O)CC=2C=CC=C(OC3CC(=O)N3)C2 + +> +Mpro-x10756_0A + +> +BRU-LEF-c49414a7-1 + +$$$$ +MAT-POS-5cd9ea36-18 + -OEChem-03302316413D + + 52 55 0 1 0 0 0 0 0999 V2000 + 14.1030 -1.6690 21.3020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9310 -0.8170 22.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6030 -1.2070 22.2310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3500 0.2190 23.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4290 0.8560 23.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0840 0.4910 23.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1400 1.2000 24.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7430 0.9520 24.4480 N 0 0 2 0 0 0 0 0 0 0 0 0 + 7.6040 1.8830 25.0850 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3450 1.4130 24.6220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8690 1.9910 26.4800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9080 3.2980 24.4080 N 0 0 1 0 0 0 0 0 0 0 0 0 + 7.7650 3.4680 22.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7030 4.4330 22.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8990 5.1840 22.3080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8160 4.5070 25.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6600 -0.5370 23.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1790 -0.8620 22.8940 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.4350 -0.4630 24.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6080 -0.0710 21.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1630 0.9360 21.2710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4530 -0.5660 21.1970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7160 -0.0770 20.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5410 0.7070 20.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9780 0.9200 21.6120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8710 1.7050 21.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2690 2.3140 20.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7670 2.1350 19.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9050 1.3200 19.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4520 1.0760 17.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5250 0.3270 17.6990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1320 -0.2200 18.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2977 -2.0247 21.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3842 0.5300 23.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7571 1.6520 24.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3117 0.8327 25.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3363 2.2816 24.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7186 3.8302 22.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5174 2.4951 22.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0533 5.3892 24.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7953 4.6016 25.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5304 4.4367 26.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0493 -1.9392 22.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7683 -1.0908 25.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3518 -0.5885 24.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0779 -1.3727 21.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4309 0.4550 22.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4601 1.8532 22.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3980 2.9355 20.8268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2891 2.6191 18.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9650 1.5279 17.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0122 -0.8185 18.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 33 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 34 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 35 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 17 2 0 0 0 0 + 7 8 1 0 0 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21.8860 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8170 -4.9500 26.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5810 -0.4760 18.8190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1090 -0.4200 20.0900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9280 -3.7760 25.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9600 -0.5540 22.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1930 0.8200 21.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7080 0.3670 23.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0670 -2.7000 25.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8600 -3.6930 24.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9230 2.0660 19.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9310 -2.5590 23.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0980 -1.4700 23.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0270 0.3850 23.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9000 -0.9910 21.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1330 1.6570 20.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9090 0.9080 23.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8060 0.0600 21.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0280 0.4050 20.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8430 0.8240 18.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7730 -5.2190 26.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3290 -0.2380 23.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0610 1.0990 21.1940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3000 0.6920 23.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1500 -1.5570 24.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7800 1.6640 18.5200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8280 0.2650 18.0560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6959 -5.3684 26.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1847 -1.0795 21.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3616 0.5039 22.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3333 -2.7583 26.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5322 -4.5182 24.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0830 2.7039 19.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6399 -2.5178 22.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0364 0.6629 23.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2268 -1.3961 21.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5209 -1.8023 20.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4621 1.9955 21.6297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9331 1.6540 24.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9186 -6.2213 27.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8120 -4.4676 27.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7936 -5.1725 26.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0522 1.7104 23.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2439 0.6422 24.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4783 -0.7311 24.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6245 1.9961 17.5042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 5 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 27 2 0 0 0 0 + 4 15 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 9 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 29 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 19 2 0 0 0 0 + 7 30 1 0 0 0 0 + 8 17 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 32 1 0 0 0 0 + 11 16 2 0 0 0 0 + 11 26 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 22 1 0 0 0 0 + 13 25 2 0 0 0 0 + 14 17 2 0 0 0 0 + 14 35 1 0 0 0 0 + 15 18 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 22 1 0 0 0 0 + 18 23 2 0 0 0 0 + 19 20 1 0 0 0 0 + 20 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0 0 0 0 0 0 0 0 0 0 0 + 7.6710 -2.5250 22.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1450 -2.5540 22.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6370 -1.2180 22.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9710 -0.9760 22.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3030 0.3480 23.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2370 1.1870 23.3580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5100 2.5400 23.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9760 -1.9070 22.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3010 -1.5260 22.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6290 -0.2270 23.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6370 0.7150 23.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6960 -0.1402 22.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0034 1.5513 22.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2767 3.0757 20.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2757 2.9671 18.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9311 1.9074 17.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2506 -1.3017 18.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9566 -0.7885 21.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1318 -2.2395 23.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3497 -3.5281 22.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3190 -2.8760 23.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6525 -3.2455 22.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5630 3.0879 23.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0614 2.5601 24.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1164 3.0150 22.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7270 -2.9230 22.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0854 -2.2478 22.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6666 0.0536 23.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8987 1.7277 23.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 12 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 30 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 21 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 24 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 39 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 40 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 41 1 0 0 0 0 + 24 42 1 0 0 0 0 +M END +> +COC=1C=CC=CC1OCCNC(=O)C=2C=NC=C3C=CC=CC23 + +> +Mpro-x11813_0A + +> +MAR-UCB-f313ec4d-2 + +$$$$ +ALP-UNI-8d415491-1 + -OEChem-03302316413D + + 41 44 0 1 0 0 0 0 0999 V2000 + 13.7380 -1.7580 21.4980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4300 -1.0190 22.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6720 -0.0640 23.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2900 0.3390 23.8190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1330 -1.3760 22.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0550 -0.7870 22.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3100 0.1720 23.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6190 0.5380 24.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6260 -1.1760 22.3870 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.7780 -1.0770 23.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8720 0.3200 24.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2670 0.7300 24.4200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0970 -0.2330 21.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6630 0.8260 21.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9630 -0.6580 20.7030 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2920 0.0130 19.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2490 0.9060 19.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7470 1.1570 21.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5530 2.0370 21.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9080 2.5200 21.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6850 1.6040 18.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1650 1.3950 17.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1530 0.5440 17.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6970 -0.1340 18.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9529 -2.1185 21.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8103 1.2913 24.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6000 -2.2108 22.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7278 -1.2991 23.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1481 -1.8067 24.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3621 1.0283 23.5934 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3816 0.3284 25.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3885 1.6990 24.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5668 -1.5177 21.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8652 0.3099 22.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0140 2.4935 20.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8372 1.7707 22.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3716 3.3338 21.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1948 2.6110 23.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8795 2.3025 19.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7168 1.9510 16.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4918 -0.8321 18.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 5 2 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 9 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 12 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 24 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 21 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 34 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 35 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 37 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 39 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 40 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 41 1 0 0 0 0 +M END +> +ClC=1C=C2NCCC(C(=O)NC=3C=NC=CC3C4CC4)C2=CC1Cl + +> +Mpro-P0884_0A + +> +ALP-UNI-8d415491-1 + +$$$$ +AAR-POS-0daf6b7e-32 + -OEChem-03302316413D + + 35 36 0 0 0 0 0 0 0999 V2000 + 24.6120 -17.8080 25.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.0980 -18.8480 24.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.8470 -18.8820 23.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.4510 -20.1030 22.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.2270 -20.0620 23.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.6780 -18.6970 24.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4420 -21.7370 21.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.5540 -23.4260 19.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4610 -23.2510 18.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.9000 -24.2460 17.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.4360 -25.4170 18.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5320 -25.5920 19.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0920 -24.5960 20.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.8190 -16.6800 25.9560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 23.0480 -20.6620 22.5400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 23.1560 -22.3700 20.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 25.6980 -17.9500 25.9220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 21.3360 -22.0910 22.0070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 24.2202 -19.8323 24.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.6268 -17.9679 22.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.9245 -18.9284 23.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.5597 -19.8243 21.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 25.1589 -20.9096 22.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.2525 -20.7546 24.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1931 -19.9651 23.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.5484 -17.9417 23.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.1025 -18.4006 25.0263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.8243 -22.3410 18.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.8244 -24.1106 16.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.0000 -26.1922 17.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1711 -26.5021 20.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.1690 -24.7286 21.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.1986 -16.0541 26.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.8958 -16.5326 25.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.0850 -22.0697 20.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 14 1 0 0 0 0 + 1 17 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 20 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 22 1 0 0 0 0 + 4 23 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 24 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 16 1 0 0 0 0 + 7 18 2 0 0 0 0 + 8 9 2 0 0 0 0 + 8 13 1 0 0 0 0 + 8 16 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 16 35 1 0 0 0 0 +M END +> +NC(=O)C1CCN(CC1)C(=O)NC=2C=CC=CC2 + 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7.2400 -0.0510 18.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6300 0.5010 17.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5240 1.2190 17.7900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9980 1.4170 19.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2876 0.2581 23.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7224 1.2910 24.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0760 -1.9788 21.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2519 1.3384 25.4187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7027 1.7490 23.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3027 -1.0455 24.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1817 -0.1613 23.7815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8030 -1.8894 22.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0438 -1.3375 21.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8920 1.6567 22.1246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2128 1.7456 21.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8834 0.1726 22.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1336 -0.6325 18.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0169 1.6669 16.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1009 2.0046 19.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 23 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 18 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 31 1 0 0 0 0 + 17 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 34 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 35 1 0 0 0 0 + 21 36 1 0 0 0 0 +M END +> +CC=1C=CN=CC1NC(=O)[C@@H]2CCOC=3C=CC(Cl)=CC23 + +> +Mpro-x11809_0A + +> +MAT-POS-b3e365b9-4 + +$$$$ +AAR-POS-d2a4d1df-24 + -OEChem-03302316413D + + 38 39 0 0 0 0 0 0 0999 V2000 + 8.4210 -2.1870 23.1420 N 0 3 0 0 0 0 0 0 0 0 0 0 + 11.2310 2.1700 24.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7690 -4.1820 19.6650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4630 0.7840 24.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8030 -1.6510 21.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4720 -3.1780 19.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0910 -2.6640 18.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4970 -0.2000 24.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6420 0.4500 23.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8480 -0.8220 22.9690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8720 -1.7890 23.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6940 -1.4930 23.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6050 -2.5230 23.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5600 -3.3610 22.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3460 -3.0320 22.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5880 -1.3340 20.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7730 -2.5360 20.8450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9054 -1.4828 23.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0653 2.1247 25.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1112 2.7951 24.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3466 2.6057 24.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3876 -0.7307 21.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4175 -2.3960 21.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8012 -3.3141 17.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7383 -1.6398 18.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1864 -2.6618 18.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5659 0.0440 24.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4132 1.1971 23.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7696 -1.0595 22.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0286 -2.7793 22.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3160 -2.5839 24.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9906 -3.4984 23.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1299 -4.1626 22.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2318 -3.7014 23.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7365 -3.9379 22.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7492 -2.2602 22.6581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9967 -0.5482 21.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9086 -0.9837 20.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 13 1 0 0 0 0 + 1 14 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 6 2 0 0 0 0 + 4 8 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 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0 0 0 0 0 + 8.4650 0.1710 21.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6710 0.0500 19.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1300 -0.0150 18.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8130 3.5480 22.3840 C 0 0 2 0 0 0 0 0 0 0 0 0 + 12.8360 -0.6860 22.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5130 -1.0710 22.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2260 1.4400 23.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8940 4.5470 22.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9570 0.9350 21.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4350 -0.4840 20.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8760 1.2600 20.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0230 6.7700 21.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0670 -0.5320 22.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4230 1.3170 17.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9340 5.5970 22.2780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0640 -1.8280 21.8170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9133 4.8355 22.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2562 0.8558 22.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9750 1.9948 18.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1356 1.7573 23.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0149 -0.5985 18.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0260 3.0215 21.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2458 -2.0568 21.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0910 4.5944 23.8892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8471 4.4657 22.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0693 1.5844 21.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6800 -0.0537 21.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7271 1.3843 21.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2004 -1.3941 21.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5152 -0.2310 23.3677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9752 -1.6191 22.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9328 1.8327 16.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 11 1 0 0 0 0 + 1 22 2 0 0 0 0 + 2 12 1 0 0 0 0 + 2 23 1 0 0 0 0 + 2 25 1 0 0 0 0 + 3 7 2 0 0 0 0 + 3 10 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 15 2 0 0 0 0 + 4 26 1 0 0 0 0 + 5 12 1 0 0 0 0 + 5 15 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 14 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 18 1 0 0 0 0 + 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4720 -0.4710 24.1310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2480 -0.8190 22.8430 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.7020 -0.0340 21.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2330 1.0060 21.2520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5800 -0.5600 21.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8250 -0.0400 20.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0630 -0.3560 18.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3890 0.1500 17.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4140 1.0110 17.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7830 0.9000 20.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0540 1.4370 19.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0330 2.3850 19.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7600 2.7960 20.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4610 1.3590 21.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4750 2.3120 21.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2580 2.9010 23.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8630 2.0710 24.2250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7710 2.9950 23.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9120 4.2740 23.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4712 0.4809 23.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8207 1.5675 24.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3799 -1.9202 21.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5586 1.8870 25.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3061 1.1216 25.5600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4161 1.6557 23.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7514 -1.1813 24.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3927 -0.5482 23.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1292 -1.8941 22.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2487 -1.4152 21.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8514 -1.0631 18.4623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8589 1.4133 17.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4632 2.7878 18.6217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9702 3.5145 20.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9975 0.9561 22.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6635 2.4238 25.0842 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6451 3.4206 24.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2717 3.6417 22.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3242 1.9903 23.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7451 4.6797 24.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9926 4.1812 23.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4703 4.9517 22.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 5 2 0 0 0 0 + 3 4 2 0 0 0 0 + 3 29 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 30 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 31 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 32 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 33 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 35 1 0 0 0 0 + 10 36 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 20 1 0 0 0 0 + 18 40 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 23 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 41 1 0 0 0 0 + 22 24 1 0 0 0 0 + 22 42 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 43 1 0 0 0 0 + 24 25 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 27 1 0 0 0 0 + 25 28 1 0 0 0 0 + 26 44 1 0 0 0 0 + 27 45 1 0 0 0 0 + 27 46 1 0 0 0 0 + 27 47 1 0 0 0 0 + 28 48 1 0 0 0 0 + 28 49 1 0 0 0 0 + 28 50 1 0 0 0 0 +M END +> +CC(C)(O)C=1C=CC=2C=NC=C(NC(=O)C3CCNC=4C=CC(Cl)=CC34)C2C1 + +> +Mpro-P1812_0A + +> +MAT-POS-86c60949-2 + +$$$$ +ERI-UCB-d6de1f3c-2 + -OEChem-03302316413D + + 42 45 0 0 0 0 0 0 0999 V2000 + 5.5790 -2.6310 20.8940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1110 -1.5400 20.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7030 -0.5490 19.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7990 0.5110 20.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1730 0.7070 21.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2860 1.7270 21.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9760 2.6020 20.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5590 2.4630 19.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4840 1.4170 19.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0890 1.1940 17.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9340 0.2020 17.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2300 -0.6380 18.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0630 -1.1670 21.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6780 -2.0670 22.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1940 -2.0690 22.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5630 0.2010 21.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0610 0.3120 21.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5910 1.2970 21.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7570 -0.7200 22.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1270 -0.5770 22.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0730 -1.3740 22.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4100 -1.1110 22.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5760 -1.8920 21.2560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5330 0.4160 23.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8860 0.6220 23.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8360 -0.1390 23.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4024 0.0391 22.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8209 1.8542 22.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2681 3.3999 20.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3124 3.1562 18.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8471 1.8757 16.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9253 -1.4389 18.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4241 -1.7246 23.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2941 -3.0869 22.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6450 -2.5046 23.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4491 -2.6888 21.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1704 0.7574 20.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1899 0.6559 22.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7651 -2.1861 21.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7977 1.0207 24.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2017 1.3792 24.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8897 0.0250 23.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 12 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 29 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 32 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 24 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 26 2 0 0 0 0 + 24 25 2 0 0 0 0 + 24 40 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 41 1 0 0 0 0 + 26 42 1 0 0 0 0 +M END +> +ClC=1C=CC=C(C1)N2CCN(CC2=O)C(=O)C=3C=NC=C4C=CC=CC34 + +> +Mpro-P0018_0A + +> +ERI-UCB-d6de1f3c-2 + +$$$$ +AAR-POS-d2a4d1df-41 + -OEChem-03302316413D + + 38 39 0 1 0 0 0 0 0999 V2000 + 8.7390 -1.9550 23.1320 N 0 0 1 0 0 0 0 0 0 0 0 0 + 12.6700 -2.0010 22.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9150 -4.4150 19.6290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1150 -0.9110 23.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4140 -1.4560 21.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1440 -3.7230 22.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7110 -2.9800 23.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5340 -3.3760 19.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2280 -2.6990 18.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8390 0.2630 23.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3880 1.2960 24.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1970 1.1710 24.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4620 0.0080 24.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9090 -1.0540 23.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0480 -2.2890 23.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8570 -1.4760 21.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6820 -0.6430 21.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6650 -2.8780 21.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6301 -1.6751 21.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8245 -2.9118 22.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9602 -2.2118 21.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9583 -1.3572 22.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7203 -1.0681 20.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0983 -4.8012 22.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3735 -3.1960 24.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0556 -3.2840 17.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8217 -1.6852 18.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3083 -2.6383 18.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7757 0.3718 22.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9702 2.2008 24.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8374 1.9788 25.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5222 -0.0803 25.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9033 -2.7267 24.7047 H 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-0.3550 24.1670 N 0 3 0 0 0 0 0 0 0 0 0 0 + 7.9870 -1.4760 24.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6090 -0.9770 24.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7200 -0.0350 26.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4440 0.5540 26.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7510 1.0540 25.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0840 0.4690 25.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6005 -1.6628 21.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0488 -0.6146 18.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6694 1.6640 17.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1008 1.7443 19.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5841 1.2858 21.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3239 -0.3303 22.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3345 1.1499 22.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3371 -2.1271 22.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7985 -1.2524 21.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6873 0.2374 23.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8018 -0.2766 24.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8222 -4.5266 25.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8538 -3.4123 24.4767 H 0 0 0 0 0 0 0 0 0 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4.3290 24.8820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5580 2.7550 24.8900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7490 2.0400 24.0150 N 0 0 1 0 0 0 0 0 0 0 0 0 + 11.1940 2.2130 24.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3160 0.6410 24.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8960 -0.1780 22.9780 C 0 0 2 0 0 0 0 0 0 0 0 0 + 11.3980 0.0940 22.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9860 1.2280 23.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3440 1.4660 23.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1100 0.6280 22.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1820 -0.7670 22.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5180 -0.4710 21.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4720 -1.5080 20.7790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1280 0.2950 21.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5400 1.2370 21.1030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9440 -0.3260 21.4380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6100 -1.7080 21.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1890 -2.0570 23.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6640 -1.6820 23.2500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1480 0.1250 20.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9650 0.8900 20.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4840 1.2360 21.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3580 1.9930 22.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6610 2.4550 20.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0780 2.1470 19.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2320 1.3520 19.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7080 0.9950 18.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7960 0.2680 17.9270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4860 -0.1420 19.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0148 6.2099 21.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8636 4.4204 21.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9035 6.1681 23.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7524 4.3786 23.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6041 3.0532 22.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1738 3.9115 22.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4757 3.2361 23.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4310 2.0542 25.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6890 0.2342 25.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2174 0.5888 24.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8068 2.3214 23.6486 H 0 0 0 0 0 0 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+ALP-POS-133e7cd9-2 + +$$$$ +GAB-REV-70cc3ca5-13 + -OEChem-03302316413D + + 37 38 0 0 0 0 0 0 0999 V2000 + 8.2270 0.0940 25.1670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5110 -0.9340 24.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6800 -2.1940 24.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4950 -3.4220 25.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4000 -3.9580 24.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1490 -5.0420 24.3700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9990 -5.6350 25.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1220 -5.1870 26.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3630 -4.0680 26.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5260 -1.0020 23.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1140 0.1880 23.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4900 0.6540 21.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9180 1.6510 21.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4470 -0.0800 21.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5400 0.2460 20.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3490 0.9300 20.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0450 1.3870 22.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7630 -0.1020 18.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9050 0.1680 17.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7770 0.8050 18.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4630 1.2000 19.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9396 -2.0361 25.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1599 -2.3744 23.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5071 -3.4706 23.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5951 -6.5096 25.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0322 -5.6987 27.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6650 -3.6957 26.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8905 -1.8976 23.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0174 1.0019 23.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1793 -0.0140 22.9406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2978 -0.9603 21.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8269 2.0836 22.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0695 1.8951 22.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0163 0.5159 22.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6795 -0.6180 18.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0720 1.0231 17.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5350 1.7162 19.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 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28 46 1 0 0 0 0 +M END +> +CCC1(CNS(=O)(=O)C=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34 + +> +Mpro-P2381_0A + +> +ALP-POS-1cbc2fae-2 + +$$$$ +PET-UNK-d899bab6-1 + -OEChem-03302316413D + + 42 44 0 0 0 0 0 0 0999 V2000 + 14.1040 -1.5050 21.5820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8210 -0.7840 22.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1240 0.2100 23.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0980 0.7510 24.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7910 0.3260 23.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5270 -1.2310 22.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4890 -0.6520 23.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0530 -0.9990 22.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5050 -0.1590 21.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0640 0.8750 21.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3680 -0.6340 21.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6450 -0.0890 19.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0510 -0.1920 18.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4230 0.3760 17.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3400 1.0960 17.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4690 0.6800 20.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8070 1.2990 19.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6640 2.0930 19.3890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1860 2.2610 20.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9470 0.8730 21.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8040 1.6520 21.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2750 1.7920 23.0350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7870 1.0160 24.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4070 2.9140 23.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1393 0.5589 23.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3167 1.5065 24.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9985 0.7604 24.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3222 -2.0249 21.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0003 -2.0601 22.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4365 -0.8289 23.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9956 -1.4700 21.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9376 -0.7726 18.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8310 1.5580 17.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1611 2.5747 18.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3121 2.8761 20.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4423 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H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1705 2.8392 18.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7325 1.6706 16.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6379 -0.9180 18.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 32 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 33 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 34 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 37 1 0 0 0 0 +M END +> +CC=1C=CC=C(CC(=O)NC=2C=NC=C3C=CC=CC23)C1 + +> +Mpro-P0065_0A + +> +RAL-THA-2d450e86-13 + +$$$$ +KAD-UNI-80f122c8-2 + -OEChem-03302316413D + + 64 69 0 1 0 0 0 0 0999 V2000 + 9.3000 1.3110 20.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8050 0.3400 21.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6190 -0.2000 21.0650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8110 0.1900 19.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6580 1.0070 20.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1750 1.3330 21.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0860 2.1460 21.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4260 2.6720 20.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8450 2.3790 19.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9650 1.5360 19.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4390 1.1930 17.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4830 0.4090 17.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1380 -0.0710 18.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4960 -0.3070 22.6790 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.9930 0.0650 22.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9120 -0.6500 21.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2460 -0.2810 21.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3810 -1.1910 20.9620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7020 0.7910 22.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8100 1.5010 23.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4740 1.1290 23.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6850 1.8260 24.3550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2680 1.7750 24.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7860 0.3570 23.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3510 -1.8500 22.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8890 -2.4970 23.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7180 -1.9600 24.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4160 -3.7140 24.3190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1880 -4.6930 25.1090 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.7790 -4.5050 26.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0680 -4.2590 24.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0730 -5.3840 25.1860 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.4310 -5.9940 24.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3500 -4.8230 26.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4650 -4.5960 27.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7670 -4.8540 28.6910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1460 -3.9710 27.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2786 -0.9618 21.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6742 0.9337 22.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7361 2.3811 22.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5734 3.3188 20.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3183 2.7933 18.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9159 1.5964 16.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9874 -0.7114 18.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5836 -1.4863 21.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7437 1.0738 22.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1516 2.3370 24.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7378 2.1985 24.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0435 2.3728 23.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9880 -0.2349 24.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7031 0.3751 23.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2822 -2.0966 22.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8921 -2.2716 21.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2714 -4.7276 24.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3235 -5.1962 27.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9488 -3.4703 26.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2983 -3.5067 24.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9126 -4.6469 23.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2216 -6.0776 25.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7256 -6.8222 25.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4993 -6.3199 23.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5596 -3.8073 28.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3198 -3.0073 26.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5925 -4.6405 26.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 38 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 39 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 40 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 41 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 42 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 43 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 44 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 21 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 45 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 47 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 48 1 0 0 0 0 + 23 49 1 0 0 0 0 + 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20.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0540 0.5130 21.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5770 -0.3700 22.6400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0000 -0.4130 23.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0370 1.4140 22.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5940 2.2980 21.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1760 2.3220 19.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7070 -0.4440 20.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1220 -1.6250 20.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4040 -2.6180 20.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2920 -1.5240 21.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7220 -2.4870 22.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2080 -2.4740 22.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6310 -1.1020 22.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9760 -0.8300 22.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3170 0.4150 23.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2570 1.1770 23.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4990 2.5500 24.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9700 -1.6540 22.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2890 -1.2300 22.3150 C 0 0 0 0 0 0 0 0 0 0 0 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23.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0250 0.1410 23.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2680 0.5180 23.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4350 1.5850 25.1930 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5540 -0.6710 20.8710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7660 -0.1020 19.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6390 0.6970 20.2170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1900 0.8750 21.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1270 1.6870 21.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4520 2.3470 20.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8370 2.1980 19.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9380 1.3700 19.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3960 1.1880 17.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4420 0.4430 17.5180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0980 -0.1830 18.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8769 -1.1988 23.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4517 -2.1859 21.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7923 -2.1133 21.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0752 -1.3035 21.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3880 0.4494 23.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 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V2000 + 9.7000 1.3280 20.9520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1930 0.4040 21.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8470 -0.0870 22.8810 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.3560 -0.0090 22.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0800 -0.6770 21.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4540 -0.5610 21.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3420 -1.3810 20.5740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1400 0.1990 22.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4350 0.8650 23.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0520 0.7670 23.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4190 1.5290 24.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1420 1.0200 25.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2280 0.8560 23.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3520 -1.3940 23.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6420 -2.4460 22.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0190 -0.1730 21.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2130 0.1570 20.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9780 0.8310 20.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4930 1.1400 21.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3050 1.7940 21.8500 C 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+CO[C@]1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34 + +> +Mpro-P0157_0A + +> +PET-UNK-29afea89-2 + +$$$$ +ALP-POS-ce760d3f-8 + -OEChem-03302316413D + + 41 44 0 1 0 0 0 0 0999 V2000 + 8.8550 1.0730 20.9950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2830 0.1760 21.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6730 -0.1710 23.0230 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.1720 -0.3870 23.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8970 0.1720 24.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2440 -0.0930 24.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8370 -1.1930 22.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1830 -1.4760 22.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8660 -0.9410 23.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5070 -1.4420 23.7270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2450 -0.5200 21.0330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5990 -1.7220 21.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4350 -2.3530 22.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8660 -1.2990 23.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5060 0.0640 19.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3760 0.8990 20.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9130 1.2500 21.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8240 2.0570 21.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1420 2.5560 20.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5530 2.2620 19.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6800 1.4310 19.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1700 1.1170 17.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2300 0.3570 17.5700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8640 -0.1540 18.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4642 0.7332 23.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4001 0.8240 24.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8025 0.3564 25.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2945 -1.6057 21.3722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6910 -2.1064 21.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6242 -1.4350 22.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4489 -2.4587 20.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8415 -3.1252 23.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3282 -2.8134 22.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9713 -0.8662 24.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4923 -1.7741 24.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4304 0.8727 22.3737 H 0 0 0 0 0 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21.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0060 1.0470 21.1490 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3460 -0.5220 21.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5760 -0.0400 19.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4890 0.8530 20.2390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9570 1.0840 21.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9090 1.9400 21.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3540 2.6280 20.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8270 2.4380 19.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8890 1.5310 19.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3700 1.2340 17.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3400 0.3700 17.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9160 -0.2410 18.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1069 -1.9734 21.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3009 0.3528 23.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6951 1.5954 24.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1701 0.9295 25.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3043 2.3732 24.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4823 1.6768 23.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4858 0.9214 26.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 0 + 8.9130 0.3190 21.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4850 -0.3660 22.6750 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.9870 -0.1990 22.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8160 -0.7790 21.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1840 -0.6200 21.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2200 -1.5310 20.8260 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7520 0.1650 22.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9380 0.7690 23.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5710 0.5640 23.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8430 1.1300 24.7690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4880 1.4500 24.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7580 0.2350 23.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9900 -1.7130 22.5970 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7770 -2.7420 23.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0880 -0.4510 20.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1810 -0.0120 19.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9500 0.5690 20.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5670 0.6750 21.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4040 1.2970 21.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5680 1.8400 20.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8890 1.7610 19.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0830 1.1190 19.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4890 1.0350 17.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6270 0.4820 17.3830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4400 -0.0260 18.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3939 -1.3475 20.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8221 0.3071 22.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3651 1.3947 24.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9648 1.8214 25.3125 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4924 2.2318 23.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6998 -0.5233 24.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7418 0.5300 23.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2791 -3.7133 23.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7701 -2.7695 22.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8877 -2.5348 24.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1247 -1.4361 20.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2042 0.2579 22.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1330 1.3666 22.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6536 2.3303 21.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2280 2.1911 18.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8321 1.4467 17.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3630 -0.4790 17.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 26 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 38 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 40 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 41 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 42 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 43 1 0 0 0 0 +M END +> +COC1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34 + +> +Mpro-x12699_0A + +> +EDG-MED-0e5afe9d-3 + +$$$$ +LON-WEI-8f408cad-5 + -OEChem-03302316413D + + 32 33 0 0 0 0 0 0 0999 V2000 + 5.9780 -4.1290 19.6390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6750 -3.1330 19.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2630 -2.5200 18.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0480 -2.6070 20.8980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8600 -1.3960 21.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1660 -1.7570 21.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9170 -2.3680 23.0420 N 0 3 0 0 0 0 0 0 0 0 0 0 + 8.0910 -3.5830 22.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7760 -3.2660 22.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1760 -2.6820 23.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1660 -1.5550 23.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0820 -0.2960 24.8470 S 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4180 0.5090 24.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9350 -0.1470 23.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2410 -1.3480 22.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9533 -3.1080 17.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9026 -1.4862 18.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3606 -2.5201 18.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0620 -0.9599 20.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3182 -0.6657 21.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7122 -2.4720 21.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7699 -0.8469 21.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4107 -1.7116 23.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6485 -4.3268 22.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8708 -3.9937 23.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1709 -2.5990 22.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2244 -4.2005 21.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9518 -2.9343 24.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6319 -3.5510 23.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8088 1.4448 24.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7872 0.2052 22.5338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4945 -2.0163 21.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 16 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 6.5440 -4.2140 23.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2160 -4.4280 23.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2670 -4.6450 24.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6510 -4.6540 25.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0010 -4.4430 26.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4000 -4.4570 27.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6071 -5.7514 21.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8113 -1.8971 23.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4112 -2.3287 21.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6467 -2.1709 21.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5276 -4.2456 23.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9837 -4.2764 29.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6955 -3.8742 27.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0804 -3.8277 24.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3664 -3.3342 18.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7857 -2.3633 20.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0405 -3.3677 19.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8918 -4.4297 22.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2301 -4.8047 24.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9143 -4.8250 26.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6625 -4.6275 28.4223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 9 1 0 0 0 0 + 1 17 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 9 2 0 0 0 0 + 4 11 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 16 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 24 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 15 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 29 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 31 1 0 0 0 0 +M END +> +CC(NC(=O)C)c1cccc2ccccc12 + +> +Mpro-x0820_0A + +> +AAR-POS-d2a4d1df-39 + +$$$$ +DAN-PUR-6788a628-2 + -OEChem-03302316413D + + 32 32 0 1 0 0 0 0 0999 V2000 + 6.9050 -4.0320 20.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5510 -2.7710 19.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8920 -2.6820 18.3030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7050 -1.7160 20.3030 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4060 -0.3920 19.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9570 -0.2360 19.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8010 0.8360 18.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5940 0.9270 17.3500 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8100 1.6940 18.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2760 -1.8070 21.6590 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.0820 -0.6080 22.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7110 0.1270 22.6260 S 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9020 0.9590 21.4690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9700 0.7070 23.9180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5350 -1.2950 22.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7640 -2.0860 21.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8178 -4.7782 19.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5252 -4.4388 20.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9039 -3.7924 20.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6325 0.3628 20.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0445 -0.2234 18.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5974 -1.1916 18.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3570 0.0342 20.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6789 2.4577 17.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1933 1.5778 19.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8457 -2.6894 22.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3346 0.0941 22.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7780 -0.9364 23.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5671 -1.1122 22.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5497 -1.8344 23.4385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9678 -3.1610 21.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0583 -1.7612 20.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 17 1 0 0 0 0 + 1 18 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 2 0 0 0 0 + 12 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 31 1 0 0 0 0 + 16 32 1 0 0 0 0 +M END +> 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19.8990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7510 -2.9830 19.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8438 0.8501 22.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3345 1.7501 24.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3898 0.4446 25.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4102 -2.6517 22.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9356 -2.7804 24.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8817 -1.3358 24.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5428 -3.1268 22.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0613 -4.1558 24.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6737 -4.9327 22.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0703 -5.4529 22.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9895 -0.7447 22.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6490 -1.5603 21.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0031 -1.8016 21.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4731 -2.0563 24.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6471 -3.5265 23.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3732 -3.3924 18.1145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1460 -2.1112 19.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7999 -2.6762 18.9379 H 0 0 0 0 0 0 0 0 0 0 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0 + 3.5750 -2.6900 27.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6260 -2.7870 23.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4960 -4.2370 19.9520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0510 -3.0870 19.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0670 -3.6390 26.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7780 -3.9840 25.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0160 -3.4030 24.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5080 -2.4440 25.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8000 -2.0940 26.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4230 -5.0490 23.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4600 -5.4890 22.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5690 -3.3920 22.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8500 -4.3520 21.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7430 -5.0370 19.4120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0745 -2.1190 29.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0533 -1.8187 27.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.1949 -3.4968 28.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0234 -2.0187 22.5856 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2286 -2.3176 23.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6689 -3.1402 18.1189 H 0 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12.2650 0.4360 23.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1930 -0.1770 23.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4080 -1.3950 22.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7470 -1.0940 22.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8960 -1.8790 21.1100 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5290 -0.8120 20.6980 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7640 -0.1480 19.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6200 0.5760 20.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1640 0.6900 21.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0460 1.6290 21.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4400 1.9570 22.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9240 1.2490 19.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3890 1.1980 17.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4830 0.5200 17.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1430 -0.1430 18.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4394 -0.6399 23.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8161 -2.0658 22.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2038 0.6238 24.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5936 1.1449 24.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2439 0.0582 23.1647 H 0 0 0 0 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15 30 1 0 0 0 0 + 16 31 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 33 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 34 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 35 1 0 0 0 0 +M END +> +ClC=1C=CC=C(CC(=O)NC=2C=NC=CC2C3CC3)C1 + +> +Mpro-x11543_0A + +> +ALP-POS-95b75b4d-5 + +$$$$ +ALP-POS-6d04362c-2 + -OEChem-03302316413D + + 52 55 0 0 0 0 0 0 0999 V2000 + 8.9890 1.5580 21.1210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8210 0.5050 21.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1010 -0.6670 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2310 -0.2110 19.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0700 0.4980 20.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2410 0.8730 21.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1140 1.6210 20.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8340 1.9880 19.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6720 1.6070 18.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7960 0.8420 18.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7770 0.3080 17.9210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6220 -0.3300 18.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2460 0.3180 22.9960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2250 -0.9400 23.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2880 -1.1920 24.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2620 -2.4190 25.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1400 -1.9240 23.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1130 -3.1520 23.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1720 -3.4290 24.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1410 -4.6620 25.5830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7480 -5.8200 24.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1560 -4.9730 26.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7700 1.4750 23.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2320 1.7480 23.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6350 2.9040 22.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9650 3.0620 22.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4700 4.5370 21.6900 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9060 2.0950 22.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5130 0.9630 23.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1900 0.8000 23.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8507 -1.3539 20.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4983 -1.1971 21.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4647 0.5929 22.1138 H 0 0 0 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+CN(C)C=1C=CC(=CC1)N(CC=2C=CC=C(Cl)C2)C(=O)CN3N=NC=4C=CC=CC34 + +> +Mpro-x12423_0A + +> +ALP-POS-6d04362c-2 + +$$$$ +DAR-DIA-842b4336-3 + -OEChem-03302316413D + + 27 28 0 0 0 0 0 0 0999 V2000 + 8.8800 0.8730 20.7130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4470 -0.1940 21.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1390 -0.9250 22.0930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3550 -0.4610 22.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2640 -1.1950 23.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4420 -0.4690 23.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9400 1.1410 22.2960 S 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4340 0.8040 23.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5210 1.8270 23.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2610 -0.7270 20.7360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3830 -0.0970 19.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7070 -0.0030 18.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9960 0.7150 17.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9290 1.3760 18.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5170 1.3320 19.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2520 0.5740 20.2780 C 0 0 0 0 0 0 0 0 0 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19.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6550 0.8010 20.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2030 1.0310 21.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1460 1.8610 21.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4910 2.5050 20.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8920 2.3220 19.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9800 1.4650 18.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4300 1.2210 17.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4330 0.4110 17.3680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0580 -0.2110 18.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1598 -2.0764 22.1763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4138 -1.8913 21.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2257 0.3947 23.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3792 1.4093 24.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9378 0.6587 25.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7434 2.0163 24.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7174 0.4312 25.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9211 1.0726 23.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9062 -1.4934 24.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1158 -2.5844 23.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6339 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0 0 0 + 12.2190 0.4500 24.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8700 0.1510 23.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3550 -1.3060 22.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4250 -0.7280 22.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9450 -1.0460 22.7910 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.1230 -0.8420 24.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4610 -0.2040 21.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1110 0.7450 21.1790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2790 -0.5770 21.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6630 0.0980 20.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5040 0.8580 20.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9940 1.1530 21.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8660 1.3820 19.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3990 1.1640 17.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5340 0.4840 17.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1510 -0.0360 18.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1846 0.1560 23.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5538 1.1105 24.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1572 0.6046 24.6258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0277 -2.0135 21.3615 H 0 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14.0130 -1.8200 21.2760 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5700 -0.9580 20.3990 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6360 -0.3460 19.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6090 0.5340 20.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1450 0.5560 21.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0280 1.2640 21.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3290 1.9920 20.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7500 2.0330 19.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8960 1.3060 19.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3020 1.2120 17.7140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2820 0.4430 17.2870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8970 -0.3280 18.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3011 -1.3523 23.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9099 -2.4370 21.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0120 1.9447 26.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6887 2.0815 25.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9808 0.1829 23.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2230 -2.2841 21.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5979 -1.9554 20.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6823 0.0055 22.1261 H 0 0 0 0 0 0 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4.9760 -7.7400 24.7960 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0980 -6.7750 24.1880 S 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1680 -3.6744 19.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1321 -2.7075 20.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9431 -4.3101 20.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6521 -2.4629 23.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4916 -2.5550 25.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6538 -6.7907 24.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8052 -6.7248 23.1930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4839 -4.1208 22.2051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0203 -4.3777 24.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5734 -3.3869 24.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7144 -5.3719 25.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2587 -4.7801 25.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9816 -6.3040 21.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6247 -6.8280 22.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 14 1 0 0 0 0 + 1 15 2 0 0 0 0 + 2 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 8 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 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0 0 0 0 0 0 0 0 + 14.0080 -1.7370 21.3690 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8850 -0.4080 21.6010 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9080 0.3770 20.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9710 0.5220 19.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7980 0.0800 18.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3930 0.5570 17.3220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2920 1.3220 17.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9970 1.3240 18.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9850 1.9510 19.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9340 1.7790 21.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8840 1.0060 21.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4272 -1.3224 23.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9989 -2.2202 21.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8508 0.7855 24.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1628 1.5640 24.3986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0279 0.4381 23.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2587 -2.3347 21.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5397 -1.1555 22.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6536 -0.5670 18.6088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7690 1.8181 16.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2511 2.5616 19.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1475 2.2513 21.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8336 0.8876 22.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 20 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 29 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 30 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 31 1 0 0 0 0 + 20 32 1 0 0 0 0 +M END +> +ClC=1C=CC=C(CC(=O)NC=2C=CC=C3NN=CC23)C1 + +> +Mpro-x11424_0A + +> +VLA-UCB-00f2c2b3-7 + +$$$$ +MAT-POS-fb82b63d-1 + -OEChem-03302316413D + + 41 44 0 1 0 0 0 0 0999 V2000 + 9.0280 0.7980 20.9080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4620 -0.2510 21.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0740 -1.2360 22.2870 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.2000 -1.1900 23.4720 N 0 3 0 0 0 0 0 0 0 0 0 0 + 8.1390 0.1640 24.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4780 0.5500 24.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4550 -0.7570 22.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6310 0.1380 23.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9210 0.5700 24.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0170 0.1030 23.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5620 -1.2380 21.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8220 -0.8020 22.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1930 -1.4230 21.4670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2700 -0.6480 20.7270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4800 -0.0020 19.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4020 0.8280 20.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0270 0.9870 21.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9890 1.8050 21.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2780 2.5030 20.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6010 2.3870 19.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6660 1.5430 19.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0430 1.3700 17.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0360 0.5900 17.4490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7250 -0.0710 18.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1228 -2.2518 21.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2781 -1.4728 23.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5560 -1.8191 24.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8727 0.8798 23.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3738 0.1893 24.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5055 1.6415 24.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5892 0.0583 25.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0657 1.2809 24.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0116 0.4434 23.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4339 -1.9467 21.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9053 -1.5054 21.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5694 0.4545 22.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7196 1.9091 22.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4611 3.1443 21.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0422 2.9413 18.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4851 1.9087 17.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5329 -0.7068 18.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 26 1 0 0 0 0 + 4 27 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 28 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 32 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 34 1 0 0 0 0 + 12 13 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 36 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 38 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 39 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 40 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 41 1 0 0 0 0 +M CHG 1 4 1 +M END +> +ClC=1C=CC=2CCNC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1 + +> +Mpro-P0800_0A + +> +MAT-POS-fb82b63d-1 + +$$$$ +JAN-GHE-83b26c96-23 + -OEChem-03302316413D + + 31 32 0 0 0 0 0 0 0999 V2000 + 8.7850 -2.2230 22.4770 F 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9030 0.2220 23.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4810 0.6070 17.5530 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7570 -1.0050 22.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5100 0.8440 20.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1900 -0.0910 23.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0020 1.0270 21.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4760 -0.6710 22.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8890 1.4870 19.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4930 -0.0930 21.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3550 -0.5600 20.9400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0970 0.9010 21.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6420 0.0630 19.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0100 -0.9000 22.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0790 -0.0250 18.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2510 0.5110 24.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4220 -1.3090 22.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4000 1.3440 17.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2550 -0.5820 23.7960 F 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9250 -1.8130 21.3220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1783 0.6952 24.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2387 0.1499 23.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1340 1.7027 21.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7035 0.0516 21.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7981 1.4600 22.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0121 2.0945 19.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9854 -1.4157 21.3022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9446 -0.6345 18.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5699 1.2070 24.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1134 -2.0378 21.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9015 1.8535 17.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 16 2 0 0 0 0 + 2 21 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 18 2 0 0 0 0 + 4 6 2 0 0 0 0 + 4 17 1 0 0 0 0 + 4 20 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 9 2 0 0 0 0 + 5 13 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 17 2 0 0 0 0 + 9 18 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 2 0 0 0 0 + 10 14 1 0 0 0 0 + 11 13 1 0 0 0 0 + 11 27 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0 0 0 0 0 0 0 0 0 + 5.2420 1.2340 17.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8570 1.5010 19.1340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5640 0.8270 20.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2210 1.1170 21.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2360 2.0120 21.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8390 2.4230 19.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5460 2.6610 20.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5810 3.5270 21.2580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9250 4.3840 20.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9580 5.2890 21.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4480 6.4530 21.8120 N 0 3 0 0 0 0 0 0 0 0 0 0 + 2.7420 6.9720 21.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4830 6.1780 23.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0907 0.3446 23.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2315 1.2457 24.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9200 0.5224 24.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3128 -2.1131 21.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9985 -2.2061 22.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4012 -1.0891 23.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9886 -1.5770 21.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6828 -0.8862 18.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7011 1.7328 17.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7488 0.6207 22.3179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9913 2.2172 22.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2930 2.9391 18.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6742 4.9949 19.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3738 3.7727 19.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2565 5.6796 20.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4141 4.6519 21.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7809 7.1853 21.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0302 7.8334 21.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5046 6.1844 21.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6622 7.2874 20.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8522 7.0655 23.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4696 5.9336 23.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1534 5.3278 23.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 29 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 31 1 0 0 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0.0440 21.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9220 -0.6060 22.8730 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.9850 -1.6180 22.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3190 -0.9060 22.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4700 -1.0410 21.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5160 -1.6990 23.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0600 0.4660 23.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5810 0.4130 23.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0640 -0.5440 21.3610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2310 -0.0830 20.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9720 0.4610 20.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4850 0.5890 22.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6420 -0.1090 18.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8990 0.3660 17.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7010 0.8780 18.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2050 0.9400 19.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1659 -1.1543 23.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8988 -2.5519 23.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8952 -1.8388 21.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3700 -1.6547 20.8886 H 0 0 0 0 0 0 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-1.0190 22.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2780 -3.7900 24.7740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9640 -3.9890 26.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2550 -5.3130 26.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0360 -6.4180 25.8100 N 0 3 0 0 0 0 0 0 0 0 0 0 + 9.2990 -6.1820 24.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0660 -4.8930 24.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9802 2.1467 23.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9891 3.6356 23.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6629 2.4834 24.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5112 0.7362 25.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2161 -1.5381 26.1655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9029 -3.1469 22.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1800 -0.8697 21.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8983 -3.9829 26.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3131 -3.1717 26.5401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1382 -5.4935 27.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2634 -5.2726 25.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9086 -6.4967 26.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5221 -7.2700 25.9097 H 0 0 0 0 0 0 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-0.5650 -4.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2130 -2.3860 -5.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3910 -2.6080 -6.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4800 -1.4850 -7.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7230 -1.2460 -8.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2530 -2.0700 -10.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1280 -2.4730 -11.8510 C 0 0 2 0 0 0 0 0 0 0 0 0 + 3.3990 -2.1090 -13.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8430 -2.9650 -14.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3520 -4.2060 -13.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7710 -1.1980 -5.7450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9780 -2.3300 -9.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3090 -0.6520 -6.8950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7360 -0.1580 -9.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3120 -3.7650 -11.8380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9164 -1.2283 -3.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6814 -0.3859 -5.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3277 0.3926 -4.4736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3850 -3.0497 -4.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7801 -3.4837 -6.7607 H 0 0 0 0 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8.4790 -2.8920 22.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3890 -3.3950 21.6920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4620 -3.7540 19.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3403 -3.2726 28.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0588 -1.5334 28.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.6415 -2.7757 26.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5629 -4.6577 23.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4568 -4.2110 21.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3817 -1.8916 22.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8925 -3.0245 23.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5998 -2.9763 18.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9101 -1.9074 20.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5243 -3.5954 20.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5805 -3.9061 28.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8343 -3.7274 27.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4667 -0.6664 24.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2162 -0.8580 25.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7687 -0.8873 22.7947 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7881 -1.5069 24.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2901 -2.5222 21.8875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8560 -3.7107 23.1625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 1 0 0 0 0 + 1 14 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 14 2 0 0 0 0 + 4 9 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 2 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 35 1 0 0 0 0 + 16 36 1 0 0 0 0 +M END +> +CC(=O)N1CCN(CC1)C(=O)c1ccc(C)cc1 + +> +Mpro-x0705_0A + +> +AAR-POS-d2a4d1df-25 + +$$$$ +RAL-THA-2d450e86-17 + -OEChem-03302316413D + + 35 37 0 0 0 0 0 0 0999 V2000 + 12.5370 1.7870 26.1670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2380 1.1310 25.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9000 0.3080 24.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9100 -0.1880 23.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5610 -0.9440 22.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8200 -1.5730 21.2080 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5640 0.0460 23.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2290 -0.7070 22.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2410 -1.2110 21.9280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7780 -0.9680 22.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2170 -0.0310 21.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4200 1.1840 21.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5650 -0.6580 20.3420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5190 -0.2230 19.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5480 0.7280 19.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1440 0.8610 21.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1260 1.7000 21.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4690 2.4590 20.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8130 2.3650 19.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8470 1.4880 18.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1440 1.2420 17.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9940 0.3210 17.1960 N 0 0 0 0 0 0 0 0 0 0 0 0 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11.5890 0.0330 24.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3100 0.2910 24.0350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8970 -0.5070 23.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0060 -0.8370 24.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5920 -0.9520 23.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8450 -1.6160 22.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1510 -0.6150 21.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6290 0.4870 21.0360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9880 -1.0420 20.7350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2670 -0.3330 19.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0870 0.3510 20.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5470 0.3560 21.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7490 -0.2230 18.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1540 0.5110 17.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0240 1.1440 17.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4630 1.0900 19.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9873 -1.5978 27.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0065 1.3312 27.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7229 0.2083 29.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1906 -1.4813 28.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7383 0.3278 27.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5262 0.7081 26.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3672 -0.5828 22.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9965 -1.1897 24.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5606 -2.1959 21.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0885 -2.2931 22.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6140 -1.9109 21.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2926 0.7979 22.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6217 0.9498 21.5398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3326 -0.6762 21.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6504 -0.7585 18.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5238 1.7294 17.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5443 1.6183 19.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 30 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 14 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 2 0 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0 0 0 0 + 13.0140 -1.2930 22.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7240 -1.7830 22.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1960 -3.6200 24.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2100 -5.5390 26.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7770 -3.6120 27.2020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2270 -4.4510 26.1510 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5983 -5.5742 27.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8816 -4.1818 26.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2065 -5.7212 25.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9024 -3.8886 23.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1061 -2.9234 25.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0581 -2.0503 22.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6194 -1.1439 23.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3012 0.2227 24.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5972 1.1312 24.9503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3366 0.1398 23.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7739 -1.7214 21.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4764 -2.6020 21.9379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3805 -3.0757 24.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 14 1 0 0 0 0 + 1 15 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 10 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 26 1 0 0 0 0 + 11 13 2 0 0 0 0 + 12 13 2 0 0 0 0 +M END +> +CS(=O)(=O)NCCC=1C=CC=CC1 + +> +Mpro-x0072_0A + +> +AAR-POS-d2a4d1df-1 + +$$$$ +ALP-UNI-3735e77e-1 + -OEChem-03302316413D + + 41 44 0 1 0 0 0 0 0999 V2000 + 8.5270 0.8710 21.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0850 -0.2470 21.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9020 -1.3010 22.0410 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.2490 -0.7980 22.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3540 0.2240 23.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5900 0.7120 23.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4100 -1.3560 22.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6470 -0.8820 22.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0710 -1.6490 21.7770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7400 0.1670 23.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2710 0.8500 23.7220 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8440 -0.6270 20.8830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0120 -1.6450 21.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8150 -2.6440 22.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0170 -1.9960 23.0760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1870 0.1050 19.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1160 1.0240 20.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5940 1.3490 21.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5640 2.2360 21.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0000 2.8390 20.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4680 2.5660 19.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5420 1.6610 18.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0900 1.3630 17.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0980 0.5280 17.4580 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6130 -0.0800 18.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1314 -2.0696 21.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4591 0.6421 23.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6583 1.5173 24.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3446 -2.1658 21.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3031 -1.1292 22.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4557 -2.2023 20.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1565 -3.0707 23.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1749 -3.4469 21.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6626 -1.2549 23.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6021 -2.7708 23.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0183 0.8874 22.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1861 2.4691 22.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1815 3.5323 20.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0154 3.0443 18.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6574 1.8484 16.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4266 -0.7712 18.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 7 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 10 2 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 29 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7680 2.2520 19.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9090 1.4580 19.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3350 1.1440 17.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4040 0.4150 17.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1200 -0.0550 18.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5920 -0.4330 22.6030 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.0810 -0.0740 22.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9850 -0.8400 21.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2980 -0.4280 21.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3530 -1.2650 20.6670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7650 0.6950 22.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8940 1.4400 23.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5670 1.0550 23.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7800 1.8710 24.0700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3570 1.6000 24.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0120 0.1370 23.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4620 -1.9780 22.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2780 -2.5520 23.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1500 -2.4430 22.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5170 -3.2230 24.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0640 -2.7140 25.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1480 -2.9090 26.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0850 -4.5810 24.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1200 -4.7320 25.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5530 -4.3220 26.8650 N 0 3 0 0 0 0 0 0 0 0 0 0 + 8.4410 -5.1870 27.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4580 -5.5540 28.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0900 -5.5060 29.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8230 -4.2300 30.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3346 -1.0728 21.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8384 0.9179 22.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8597 2.2794 22.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5376 3.1420 20.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1757 2.6371 18.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7509 1.5231 17.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9851 -0.6585 18.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6605 -1.7512 21.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8000 0.9890 22.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2454 2.3158 23.7203 H 0 0 0 0 0 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-5.7233 28.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0496 -6.2681 30.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7430 -4.3168 30.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 38 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 39 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 40 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 41 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 42 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 43 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 44 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 21 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 45 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 47 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 48 1 0 0 0 0 + 23 49 1 0 0 0 0 + 24 50 1 0 0 0 0 + 24 51 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 52 1 0 0 0 0 + 25 53 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 28 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 31 1 0 0 0 0 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0 0 0 0 0 0 0 0 + 10.5820 1.8060 25.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9000 2.9807 25.4974 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6585 1.2533 26.9676 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7130 -0.5550 22.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2460 -0.8750 22.7390 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.4370 -0.5850 24.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7310 0.8210 24.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6950 -0.0750 21.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2100 0.9830 21.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6040 -0.6220 20.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8460 -0.0930 19.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7280 0.7390 20.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2700 0.9820 21.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2020 1.8030 21.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5430 2.4250 20.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9400 2.2160 19.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0330 1.3630 19.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4770 1.0880 17.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5050 0.3030 17.5380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1650 -0.2620 18.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3621 -1.9256 21.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4576 0.4207 23.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8132 1.4653 24.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9881 1.7933 27.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3862 0.3005 27.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1506 -1.9458 22.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3638 -0.6773 23.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7124 -1.3075 24.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3962 1.5420 23.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1851 0.9978 25.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3017 -1.5033 21.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7725 0.5115 22.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8679 1.9692 22.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7088 3.0801 20.9305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4155 2.7059 18.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9435 1.5477 17.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0069 -0.8954 18.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 29 1 0 0 0 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0 0 0 0 + 4.6670 -5.7450 25.5550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2760 -5.3950 27.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4140 -3.9290 19.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0310 -2.8250 19.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6410 -5.5340 27.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4910 -5.2770 26.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9830 -4.8740 25.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6100 -4.7260 25.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5120 -3.1050 23.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9670 -3.4270 21.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5660 -5.4270 21.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0610 -5.0700 23.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0840 -4.3190 23.8830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9560 -4.2140 21.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7700 -3.9120 26.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4920 -4.5740 19.3770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6161 -5.5969 28.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5243 -2.7524 18.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9234 -1.8733 19.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0985 -3.0387 18.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0477 -5.8457 28.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5574 -5.3910 26.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6577 -4.6726 24.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3451 -2.6436 23.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6687 -2.4003 23.1298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1423 -2.4876 21.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9028 -4.0031 21.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4372 -6.0922 21.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7698 -5.9408 21.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1547 -4.4537 23.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8222 -5.9922 23.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 3 2 0 0 0 0 + 1 17 2 0 0 0 0 + 2 4 2 0 0 0 0 + 2 10 1 0 0 0 0 + 4 7 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 18 2 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 25 1 0 0 0 0 + 10 15 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 8.7716 -2.0886 20.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2428 -3.7607 20.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0825 -3.1397 22.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4655 -4.6660 22.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7738 -4.8544 24.6074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2934 -5.1403 23.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5104 -2.6134 24.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7242 -1.8691 24.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9810 -3.4255 23.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3981 -1.6650 21.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9066 -1.2816 22.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1991 -2.9299 26.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9273 -4.1965 26.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3365 -6.4043 25.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 16 1 0 0 0 0 + 5 17 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 19 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 + 12.9290 -0.7090 22.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0390 -1.8130 21.6710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5880 -1.0380 22.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6870 -0.1500 23.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1990 -0.4080 22.9870 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.5080 0.1830 24.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6250 0.2620 21.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0500 1.3420 21.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5770 -0.3930 21.1740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7820 0.0140 20.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6650 0.8650 20.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1680 1.1420 21.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0890 1.9600 21.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4590 2.5500 20.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8950 2.3110 19.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9940 1.4490 19.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4410 1.0970 17.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4440 0.2620 17.6830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0890 -0.2510 18.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1796 2.2294 26.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3909 0.9157 26.6138 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0389 3.9931 26.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2502 2.6794 26.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5111 3.1925 22.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5629 4.6112 21.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9901 4.2411 21.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0035 5.5920 22.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8849 2.3002 23.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4542 0.7301 22.8422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2404 -1.9754 22.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0107 -1.4909 22.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4215 0.1954 24.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7339 -0.4444 25.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3378 -1.2718 21.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6495 0.6999 22.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7222 2.1496 22.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6155 3.2047 20.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3978 2.7830 18.6205 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9336 1.5357 17.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9115 -0.9227 18.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 33 1 0 0 0 0 + 5 34 1 0 0 0 0 + 6 35 1 0 0 0 0 + 6 36 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 37 1 0 0 0 0 + 10 38 1 0 0 0 0 + 10 39 1 0 0 0 0 + 10 40 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 17 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 41 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 42 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 43 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 44 1 0 0 0 0 + 19 45 1 0 0 0 0 + 19 46 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 47 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 32 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 29 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 48 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 49 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 50 1 0 0 0 0 + 28 29 1 0 0 0 0 + 28 51 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 31 1 0 0 0 0 + 30 52 1 0 0 0 0 + 31 32 2 0 0 0 0 + 32 53 1 0 0 0 0 +M END +> +CNC(=O)C1(CC1)N2CC(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=C(Cl)C=CC5C2=O + +> +Mpro-P2402_0A + +> +EDJ-MED-12c4873b-2 + +$$$$ +JOH-UNI-27ac80fd-23 + -OEChem-03302316413D + + 32 33 0 0 0 0 0 0 0999 V2000 + 6.9450 -2.6420 21.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3590 -2.5030 18.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8360 -4.0010 19.6070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6450 -3.0950 19.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4770 -3.3070 22.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8190 -1.5180 21.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9970 -2.0090 22.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7210 -3.1610 24.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3930 -4.2440 25.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7020 -5.6000 25.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3800 -6.3390 26.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5940 -5.5720 27.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6640 -3.7970 23.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5580 -2.6910 23.3750 N 0 3 0 0 0 0 0 0 0 0 0 0 + 8.5250 -3.9250 26.6080 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6730 -6.1600 28.5910 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0216 -3.0120 17.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1285 -1.4298 18.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4446 -2.6380 18.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8970 -2.5965 22.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8402 -4.1615 21.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1839 -1.0518 20.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2545 -0.7772 21.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5844 -2.7113 21.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6248 -1.1488 22.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1359 -2.3050 24.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4766 -3.5464 23.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1419 -6.0401 24.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6950 -7.3549 26.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3038 -4.2819 23.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2233 -4.5264 22.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0455 -2.0393 23.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 6 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 13 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 29 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 32 1 0 0 0 0 +M CHG 1 14 1 +M END +> +CC(=O)N1CCN(Cc2ccc(Br)s2)CC1 + +> +Mpro-x1385_0A + +> +JOH-UNI-27ac80fd-23 + +$$$$ +EDG-MED-0e5afe9d-1 + -OEChem-03302316413D + + 40 43 0 1 0 0 0 0 0999 V2000 + 14.3610 -1.6480 20.8380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3360 -0.7610 21.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8940 0.1910 22.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0750 0.9110 23.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9790 -1.0110 21.9190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1370 -0.2900 22.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7100 0.6610 23.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9910 1.3500 24.5630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5530 1.3350 24.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0280 -0.0380 24.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6400 -0.5330 22.7630 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.0100 0.1870 21.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5440 1.1520 21.0320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7580 -0.2050 21.2710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9840 0.0440 20.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4680 0.0390 18.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7930 0.5090 17.7560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5920 1.0540 17.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7280 0.6230 20.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0190 1.0130 21.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3530 0.7340 22.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0450 1.1600 19.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9400 1.8370 19.7370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9080 1.7520 21.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0670 2.2170 21.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 14.9584 0.3732 22.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4951 1.6621 24.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5714 -1.7646 21.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0948 1.6744 25.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2752 2.0228 23.5998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2968 -0.7332 24.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9332 0.0043 23.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4512 -1.6125 22.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3089 -0.7579 21.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4524 -0.3709 18.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0280 1.4245 17.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3375 1.1647 23.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5913 1.1812 23.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3812 -0.3540 23.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2650 2.3174 19.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 27 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 31 1 0 0 0 0 + 10 32 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 35 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 22 1 0 0 0 0 + 18 36 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 22 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 24 1 0 0 0 0 + 21 37 1 0 0 0 0 + 21 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 40 1 0 0 0 0 + 24 25 2 0 0 0 0 +M END +> +CN1C(=O)NC=2C=NC=C(NC(=O)C3CCOC=4C=CC(Cl)=CC34)C12 + +> +Mpro-P0030_0A + +> +EDG-MED-0e5afe9d-1 + +$$$$ +JAN-GHE-83b26c96-1 + -OEChem-03302316413D + + 36 37 0 1 0 0 0 0 0999 V2000 + 13.9290 -1.6590 21.2300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8070 -0.7850 22.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2860 0.1330 23.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3910 0.7360 24.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0380 0.4440 23.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4610 -1.0750 22.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5560 -0.4370 22.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0660 -0.5960 22.7290 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.6270 -2.0680 22.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6960 -2.7220 24.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6890 0.1940 21.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1750 1.2950 21.2310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8120 -0.4090 20.6370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7250 -0.0100 19.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7110 0.8560 20.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3600 0.9700 21.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9610 1.5290 19.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1670 1.3850 18.0280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1420 0.5370 17.5860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8590 -0.1380 18.4580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3372 0.3783 23.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7493 1.4355 24.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3514 0.9067 24.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1125 -1.7933 21.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5470 -0.1212 23.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5899 -2.1196 22.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2844 -2.6192 22.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3718 -3.7702 23.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7305 -2.6853 24.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0360 -2.1857 24.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9789 -1.3928 20.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2429 1.3042 22.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5467 1.6998 21.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0340 -0.0109 22.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1789 2.1964 19.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5952 -0.8326 18.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 22 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 20 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 32 1 0 0 0 0 + 16 33 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 36 1 0 0 0 0 +M END +> +CCC(C(=O)NC=1C=NN=CC1C)C=2C=CC=C(Cl)C2 + +> +Mpro-x10329_0A + +> +JAN-GHE-83b26c96-1 + +$$$$ +ERI-UCB-d6de1f3c-1 + -OEChem-03302316413D + + 43 46 0 0 0 0 0 0 0999 V2000 + 6.2830 1.0320 16.8360 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6430 0.8300 17.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9620 -0.1960 18.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5960 1.6480 18.2140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8780 1.5590 19.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2360 0.5840 20.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5610 0.5440 21.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5070 1.4110 21.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1330 2.3370 20.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8190 2.4280 19.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3120 -0.3380 20.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7200 -1.4410 20.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1670 -2.5330 20.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6580 -1.1810 21.8560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2440 -2.1550 22.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7510 -2.2570 22.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2440 0.1490 21.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7440 0.1520 21.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3180 1.0830 21.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3900 -0.9340 22.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7690 -0.8660 22.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7000 -1.5190 21.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0420 -1.3620 22.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2010 -2.0970 21.1580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1940 -0.0980 23.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5500 0.0290 24.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4860 -0.6010 23.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7522 -0.8909 18.5727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3293 2.3567 17.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8603 -0.1638 22.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9748 1.3616 22.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2993 2.9961 21.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5343 3.1691 18.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0509 -1.8331 23.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7844 -3.1399 22.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2016 -2.7696 23.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9339 -2.8442 21.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8421 0.7906 21.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9563 0.5585 22.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3757 -2.1383 21.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4711 0.3963 24.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8806 0.6228 24.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5425 -0.4983 23.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 11 2 0 0 0 0 + 3 28 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 29 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 30 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 17 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 20 1 0 0 0 0 + 16 36 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 38 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 19 2 0 0 0 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-1.3610 21.8790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3820 -2.8190 22.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3120 -1.3120 21.9570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9060 0.0380 21.4740 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.3550 -0.6380 22.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9990 -0.0080 18.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2360 1.1950 19.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7300 0.0840 23.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8290 -2.1070 21.4270 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3135 1.5759 16.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0041 2.2897 18.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0768 -0.4348 23.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3615 0.7206 25.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1536 -1.9796 21.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0246 -1.8869 21.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3321 0.6091 22.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8387 -0.6814 19.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6714 1.4951 20.8264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9826 0.5867 24.4379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 15 1 0 0 0 0 + 1 17 2 0 0 0 0 + 1 18 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 5 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 9 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 18 2 0 0 0 0 + 5 22 1 0 0 0 0 + 6 8 2 0 0 0 0 + 6 10 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 9 2 0 0 0 0 + 8 14 1 0 0 0 0 + 8 20 1 0 0 0 0 + 9 15 1 0 0 0 0 + 10 19 2 0 0 0 0 + 10 24 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 2 0 0 0 0 + 12 15 1 0 0 0 0 + 12 25 1 0 0 0 0 + 14 16 2 0 0 0 0 + 14 26 1 0 0 0 0 + 15 27 1 0 0 0 0 + 16 19 1 0 0 0 0 + 17 28 1 0 0 0 0 + 18 29 1 0 0 0 0 + 19 30 1 0 0 0 0 +M END +> +Cl.ClC=1C=CC=C(C1)N2C(=O)NC(C2=O)C=3C=CC=NC3 + +> +Mpro-x10535_0A + +> +JAN-GHE-83b26c96-18 + +$$$$ +LON-WEI-b8d98729-20 + -OEChem-03302316413D + + 66 68 0 1 0 0 0 0 0999 V2000 + 9.1730 1.3670 21.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1480 1.2290 21.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1560 0.0960 21.4510 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.5130 0.2660 20.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3070 0.9390 19.9490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8490 1.2900 18.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6130 0.9380 17.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7640 0.2620 17.6890 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1830 -0.0650 18.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6410 -1.2550 21.8050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8500 -1.3320 22.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 -1.2200 23.8550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1320 -1.2360 24.3540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9130 -1.3760 23.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4210 -1.4530 23.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0800 -1.7120 22.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7850 -2.5810 24.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9520 -0.1430 24.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1510 -1.4430 22.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8930 -2.4000 21.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7230 -2.2740 21.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5600 -3.7440 21.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3390 -4.4730 20.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7530 2.0640 22.7410 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3620 3.3290 22.9760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7250 4.4820 22.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3590 4.4240 21.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3670 5.7040 22.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5770 5.7860 23.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1840 4.6380 23.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5960 3.3890 23.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3050 2.1480 24.1440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6400 1.4270 25.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3304 0.2784 22.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7255 1.1889 20.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9188 1.8250 18.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2635 1.2230 16.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1034 -0.6233 19.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0397 -1.1349 24.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1714 -1.7668 22.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7103 -2.6628 21.6816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8314 -0.8924 21.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8781 -2.6289 24.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3228 -2.3871 25.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4155 -3.5381 24.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0439 -0.2088 24.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7050 0.6865 23.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4890 0.0363 25.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5111 -1.5566 21.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6399 -3.6085 21.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1379 -4.3320 22.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8323 -5.4551 20.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2599 -4.6120 20.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7618 -3.8885 19.4576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9981 1.7807 23.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6345 4.0179 22.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0505 5.4367 21.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3957 3.7752 20.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9116 6.6046 22.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0490 6.7466 23.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1249 4.7121 24.3550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3738 1.4388 23.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3169 2.4416 24.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2382 0.5463 25.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5727 2.1091 26.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6296 1.1063 25.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 24 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 35 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 36 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 37 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 38 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 20 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 19 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 39 1 0 0 0 0 + 13 14 2 0 0 0 0 + 14 15 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 40 1 0 0 0 0 + 16 41 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 43 1 0 0 0 0 + 17 44 1 0 0 0 0 + 17 45 1 0 0 0 0 + 18 46 1 0 0 0 0 + 18 47 1 0 0 0 0 + 18 48 1 0 0 0 0 + 19 49 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 50 1 0 0 0 0 + 22 51 1 0 0 0 0 + 23 52 1 0 0 0 0 + 23 53 1 0 0 0 0 + 23 54 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 55 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 31 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 28 1 0 0 0 0 + 27 56 1 0 0 0 0 + 27 57 1 0 0 0 0 + 27 58 1 0 0 0 0 + 28 29 2 0 0 0 0 + 28 59 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 60 1 0 0 0 0 + 30 31 2 0 0 0 0 + 30 61 1 0 0 0 0 + 31 32 1 0 0 0 0 + 32 33 1 0 0 0 0 + 32 62 1 0 0 0 0 + 32 63 1 0 0 0 0 + 33 64 1 0 0 0 0 + 33 65 1 0 0 0 0 + 33 66 1 0 0 0 0 +M END +> +CCC(=O)N(C(C(=O)NC1=C(CC)C=CC=C1C)C1=CN=CC=C1)C1=CC(=NN1)C(C)(C)C + +> +Mpro-x2705_0A + +> +LON-WEI-b8d98729-20 + +$$$$ +BRU-THA-a358fbdd-2 + -OEChem-03302316413D + + 40 43 0 1 0 0 0 0 0999 V2000 + 9.2590 1.1520 21.0910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7600 0.0990 21.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7460 -0.5090 20.7660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2290 -0.0480 19.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9740 0.4880 19.4720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9930 0.7020 20.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1320 1.9170 21.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0210 1.8180 20.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8570 0.8390 18.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9430 0.5620 17.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8280 -0.0130 18.3970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2120 -0.5780 22.7770 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.9430 -2.0920 22.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7290 -0.3950 22.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5330 -1.0030 21.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8940 -0.7490 21.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4710 0.1130 22.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6980 0.7200 23.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3390 0.4460 23.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6470 1.0130 24.7740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2940 1.3610 24.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5140 0.1520 23.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3544 -1.3454 21.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6204 -0.2007 21.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9134 1.8653 22.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9639 2.6157 21.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9838 1.6934 20.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0343 2.4439 19.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9770 1.2884 17.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3063 -2.4573 23.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8621 -2.2794 22.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4685 -2.6196 22.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0926 -1.6818 21.1337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5057 -1.2293 21.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5302 0.3173 22.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1467 1.3945 24.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7952 1.7846 25.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3135 2.1109 23.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4085 -0.5510 24.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5177 0.4813 23.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 11 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 22 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 33 1 0 0 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24.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9360 -0.0400 24.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3720 -2.1010 22.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0160 -2.5620 22.9930 N 0 3 0 0 0 0 0 0 0 0 0 0 + 7.9170 -0.4520 20.9320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9720 -0.0500 19.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9020 0.8440 20.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4460 1.0870 21.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3490 1.8710 21.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6490 2.4420 20.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0550 2.2510 19.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1910 1.4550 19.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6300 1.1860 17.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6440 0.3880 17.6200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2650 -0.2240 18.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5087 -1.6566 21.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8736 0.4784 22.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4211 1.5981 24.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0003 1.6306 25.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1571 2.0409 23.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1675 -0.7397 24.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8459 0.0179 23.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6257 -2.4215 21.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0589 -2.5772 23.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0387 -3.1834 23.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4364 -1.7760 23.2080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6455 -3.0417 22.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8258 -1.4165 21.1797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9730 0.6464 22.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0253 2.0467 22.8832 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7750 3.0432 21.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5049 2.7109 18.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1047 1.6618 17.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0606 -0.9108 18.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 26 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 40 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 41 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 42 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 44 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 45 1 0 0 0 0 +M CHG 1 15 1 +M END +> +NC[C@]1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34 + +> +Mpro-P0039_0A + +> +EDG-MED-971238d3-5 + +$$$$ +WIL-MOD-03b86a88-6 + -OEChem-03302316413D + + 38 39 0 0 0 0 0 0 0999 V2000 + 11.3710 5.5510 24.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7460 4.2710 24.0950 S 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9530 3.8970 25.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7850 4.2210 22.7970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8470 3.0720 23.8900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6730 1.6770 23.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7930 0.9270 23.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6080 -0.3590 22.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9910 -1.2690 22.1770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3570 -0.9260 22.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4060 1.0980 23.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2380 -0.1930 22.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8540 -0.7380 22.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2810 -0.0930 21.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8480 0.8400 20.9110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1020 -0.5910 21.0270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4380 -0.0290 19.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2970 0.7740 20.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6770 0.9780 21.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9420 -0.1710 18.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4260 0.4440 17.5430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3430 1.2050 17.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7540 1.3900 18.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7103 3.2779 22.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1720 4.7919 22.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7818 3.4026 23.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7858 1.3422 23.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2475 -1.9341 22.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5437 1.6579 23.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9147 -1.8262 22.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1982 -0.5208 23.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6909 -1.3675 21.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4141 1.4386 22.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8015 1.6376 21.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3629 0.0064 21.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7971 -0.8143 18.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9066 1.7005 16.8813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8751 2.0106 19.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 2 0 0 0 0 + 10 12 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 29 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 32 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 20 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 33 1 0 0 0 0 + 19 34 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 36 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 37 1 0 0 0 0 + 23 38 1 0 0 0 0 +M END +> +CC=1C=CN=CC1NC(=O)CC=2C=C(Cl)C=C(NS(=O)(=O)N)C2 + +> +Mpro-x11743_0A + +> +WIL-MOD-03b86a88-6 + +$$$$ +EDG-MED-0da5ad92-16 + -OEChem-03302316413D + + 30 31 0 0 0 0 0 0 0999 V2000 + 13.9140 -1.8050 21.3570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6810 -1.0300 22.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0540 -0.1190 23.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0750 0.3970 24.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7480 0.0350 23.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3600 -1.3930 22.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3710 -0.8400 22.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9110 -1.0900 22.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4470 -0.2050 21.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1390 0.7170 21.0730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2300 -0.5170 20.9970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5640 0.1230 19.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4080 0.8900 20.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8800 1.1180 21.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9750 0.0300 18.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3380 0.6020 17.5850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2110 1.3340 17.8260 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7680 1.4680 19.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0848 0.1867 23.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3492 1.0845 24.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9976 0.4380 24.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0960 -2.1018 21.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7752 -2.1448 22.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3118 -0.8692 23.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7494 -1.2787 21.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6449 1.6288 22.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9748 1.7411 21.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6347 0.1503 22.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8648 -0.5418 18.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8743 2.0495 19.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 20 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 23 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 15 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 30 1 0 0 0 0 +M END +> +CC=1C=NN=CC1NC(=O)CC=2C=CC=C(Cl)C2 + +> +Mpro-x11013_0A + +> +EDG-MED-0da5ad92-16 + +$$$$ +AAR-POS-d2a4d1df-17 + -OEChem-03302316413D + + 14 13 0 0 0 0 0 0 0999 V2000 + 10.2630 -5.8010 25.0960 N 0 3 0 0 0 0 0 0 0 0 0 0 + 8.8220 -3.5490 23.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2100 -4.7890 24.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1000 -5.2470 25.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5860 -5.0380 26.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7528 -6.0595 25.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6742 -5.9717 24.2006 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1825 -3.2186 22.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9000 -2.7433 24.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8241 -3.7930 22.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2080 -4.5453 24.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1320 -5.5950 23.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1130 -5.3134 27.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6884 -4.6119 26.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 2 0 0 0 0 + 1 6 1 0 0 0 0 + 1 7 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 8 1 0 0 0 0 + 2 9 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 12 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 13 1 0 0 0 0 + 5 14 1 0 0 0 0 +M CHG 1 1 1 +M END +> +CCC(=N)N + +> +Mpro-x0991_0A + +> +AAR-POS-d2a4d1df-17 + +$$$$ +BEN-BAS-c2bc0d80-6 + -OEChem-03302316413D + + 42 46 0 1 0 0 0 0 0999 V2000 + 9.2040 1.3760 21.1150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7520 0.3270 21.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1920 -0.4080 22.8080 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.4900 0.2970 23.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4530 0.6880 25.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6140 1.3590 24.5860 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7240 -0.3800 22.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3370 0.5440 23.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7140 0.6550 23.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5080 -0.1550 23.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5370 -1.2040 22.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9120 -1.0410 22.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8980 -1.8140 20.9670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7250 -0.4200 20.9460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5300 -1.6530 21.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6160 -2.4180 21.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6040 -1.8210 22.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9080 0.0630 19.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8100 0.9160 20.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3660 1.2450 21.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2970 2.0750 21.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6210 2.6200 20.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0120 2.3370 19.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1110 1.4770 19.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5660 1.1470 17.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5950 0.3470 17.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2440 -0.1810 18.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9956 1.2061 23.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7353 -0.3859 24.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9362 1.3594 25.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7735 -0.2206 25.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1624 1.3658 24.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5843 -0.0950 23.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1001 -1.9594 21.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1739 -2.1973 23.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3801 -2.5163 22.2557 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8801 0.8337 22.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9745 2.3096 22.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7781 3.2738 20.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4787 2.7727 18.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0406 1.5748 16.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0792 -0.8362 18.3393 H 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 14.1760 -1.8280 21.8880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2460 -1.3350 23.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4770 -0.4530 24.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5150 0.7630 23.9980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5460 -1.0280 25.2470 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.5430 -2.4710 25.2120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2660 -3.0360 26.3340 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.9290 -1.8370 27.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9860 -0.6780 26.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2780 -4.0880 25.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7030 -4.0660 24.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6900 -5.0150 26.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0750 -5.3200 28.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2370 -5.8090 28.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0950 -6.5460 27.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8610 -5.8640 26.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9435 -1.4191 21.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3882 0.4794 22.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5535 1.9980 22.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4514 3.2736 20.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1538 3.0183 18.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6706 1.9385 16.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6444 -0.6816 18.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1934 -1.9429 21.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9148 1.1185 23.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2224 1.7899 24.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1260 0.4621 23.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3821 -2.2227 21.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2581 -2.2809 23.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5295 -0.6424 25.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5657 -3.5050 27.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9910 -1.9785 28.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9369 -1.6640 26.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5156 0.2859 26.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1278 -0.6407 27.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6268 -4.4202 28.4836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3066 -6.1005 27.9354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7878 -4.9669 29.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8989 -6.4873 29.6542 H 0 0 0 0 0 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26.5060 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.5150 0.9210 25.1220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6730 0.6270 27.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2710 0.1530 28.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7260 -0.2230 28.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2440 -0.6530 24.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8730 -0.9030 23.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1190 -1.5540 21.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4660 -0.5000 21.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0050 0.5820 20.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2660 -0.8570 20.5910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5940 -0.1160 19.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5020 0.6920 19.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0420 0.8310 21.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0110 -0.1340 18.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4220 0.5740 17.3010 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3670 1.3240 17.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8830 1.4100 18.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6947 -0.6870 21.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7353 0.9991 25.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 + 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-OEChem-03302316413D + + 16 16 0 0 0 0 0 0 0999 V2000 + 6.1950 -5.1510 19.7590 N 0 3 0 0 0 0 0 0 0 0 0 0 + 6.9470 -4.1220 19.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6750 -3.2960 21.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6740 -2.5180 21.6290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4340 -1.8060 22.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2360 -1.8470 23.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2790 -2.6840 22.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4690 -3.4020 21.7690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6079 -5.7467 19.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0991 -5.6526 20.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2937 -4.8529 19.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9871 -4.4754 20.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8315 -3.4635 19.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2192 -1.1714 23.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0572 -1.2617 24.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3291 -2.7661 23.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 2 0 0 0 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0 0 0 0 0 0 0 0 + 6.9940 0.2300 20.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8890 1.0840 20.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5470 1.5050 21.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4740 2.3240 22.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6880 2.7660 20.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9790 2.3950 19.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0850 1.5500 19.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4410 1.1440 18.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4710 0.3550 17.8310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2130 -0.0830 18.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7860 0.2841 23.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3302 1.4327 24.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8886 1.1359 24.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3390 -1.5610 21.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4411 1.1878 23.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7407 -1.4544 22.5871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4962 -2.3337 21.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6662 -2.2083 23.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6330 -2.3073 22.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1434 1.1730 22.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2338 2.6311 23.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8409 3.4077 21.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3611 2.7484 18.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8364 1.4987 17.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0468 -0.7303 18.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 26 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 14 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 15 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 24 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 34 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 35 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 36 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 37 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 38 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 39 1 0 0 0 0 +M END +> +O[C@]1(CCN(C1=O)C=2C=NC=C3C=CC=CC23)C=4C=CC=C(Cl)C4 + +> +Mpro-P1701_0A + +> +MAT-POS-8695a11f-1 + +$$$$ +JAN-GHE-83b26c96-21 + -OEChem-03302316413D + + 29 30 0 0 0 0 0 0 0999 V2000 + 8.7210 -1.4390 23.4000 S 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8410 0.4190 23.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9550 -5.3830 25.2360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3820 -3.6110 26.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2730 -1.2950 22.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7810 -0.3710 23.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5610 -2.6680 27.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8970 0.9400 23.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7250 -4.8720 27.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3400 -0.7460 23.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5080 -1.9790 24.9240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6700 -2.5550 22.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8470 -3.2510 25.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6450 0.3590 24.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6320 -4.1720 24.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5180 -0.7010 22.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4980 -5.7110 26.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7250 -1.4110 21.3500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8116 0.8820 23.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0331 -2.1643 21.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3233 -3.1460 28.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1325 -1.7456 27.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6277 -2.4236 27.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1411 1.8068 24.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3879 -5.1928 28.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5926 -1.2455 25.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9160 0.7617 24.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9983 -3.8891 23.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7467 -6.6858 26.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 6 2 0 0 0 0 + 1 10 1 0 0 0 0 + 1 11 1 0 0 0 0 + 1 12 2 0 0 0 0 + 2 8 2 0 0 0 0 + 2 16 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 17 2 0 0 0 0 + 4 7 1 0 0 0 0 + 4 9 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 10 1 0 0 0 0 + 5 16 2 0 0 0 0 + 5 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 7 22 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 14 1 0 0 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5.4450 0.9390 20.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8270 1.7210 19.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2200 1.4760 17.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1230 0.5710 17.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7020 -0.1490 18.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0260 1.1320 21.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0520 2.0330 21.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4470 2.7860 20.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8290 2.6600 19.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4070 3.5510 21.2820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9000 4.6170 20.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4710 5.7470 21.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5100 6.1010 22.3430 N 0 3 0 0 0 0 0 0 0 0 0 0 + 2.8720 7.5180 22.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8140 7.5630 23.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3910 6.3810 24.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2760 5.6920 23.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1336 -1.1984 23.3829 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7886 -2.2018 22.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5620 0.7002 24.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 + 2.3445 4.5990 23.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2892 6.0321 24.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 30 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 33 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 35 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 21 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 37 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 38 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 39 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 40 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 22 1 0 0 0 0 + 21 41 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 42 1 0 0 0 0 + 23 43 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 44 1 0 0 0 0 + 24 45 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 29 1 0 0 0 0 + 25 46 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 47 1 0 0 0 0 + 26 48 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 49 1 0 0 0 0 + 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0490 -0.8940 22.8940 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.2510 -0.4530 24.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5180 -0.1370 21.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9680 0.9580 21.3350 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4730 -0.7370 21.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6920 -0.2430 19.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5750 0.5930 20.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0700 0.7680 21.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0000 1.5780 21.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4100 2.2370 20.7970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3630 3.0600 21.0660 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8240 2.1220 19.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9300 1.2820 19.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4300 1.0800 17.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4660 0.3040 17.6260 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0700 -0.3300 18.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2267 -2.0172 21.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2224 0.5406 23.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5181 1.6432 24.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9580 0.8624 25.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0700 2.2906 24.7514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4014 1.4163 23.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7230 0.8424 25.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9879 1.9194 26.1306 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8603 2.6113 22.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9571 4.3209 21.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4334 4.0364 22.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6685 5.1672 23.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9337 -1.9773 22.7415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5813 -1.0226 25.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1792 -0.6314 23.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2232 -1.6430 21.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5402 0.2515 22.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6205 1.7004 22.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3222 2.6585 18.7193 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9360 1.5903 17.1034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9160 -0.9577 18.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 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-OEChem-03302316413D + + 44 46 0 0 0 0 0 0 0999 V2000 + 8.7890 1.0000 20.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2950 -0.0220 21.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1530 -0.5610 20.8290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4330 0.0170 19.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2980 0.7980 20.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7760 0.9860 21.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6930 1.4400 18.9460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2270 1.3010 17.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3080 0.5590 17.4070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8850 -0.0770 18.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9370 -0.7600 22.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3300 -0.2440 22.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4290 -1.0850 22.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6940 -0.5820 22.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0490 -1.6750 22.8580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9090 0.7450 23.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5360 1.0850 23.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8160 1.6030 23.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0190 3.0300 23.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1530 3.7020 23.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4250 5.0000 23.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1780 3.7440 24.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0920 3.1420 25.0600 F 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4470 5.0380 24.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5780 5.6760 25.7380 F 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5870 5.6970 24.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9850 7.0490 25.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8018 -1.3973 21.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5524 1.4568 22.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8850 1.6306 21.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5093 0.0076 21.8491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8111 2.0439 19.1007 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7458 1.8190 16.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7465 -0.6963 18.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3109 -0.6301 23.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0002 -1.8291 22.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2945 -2.1232 22.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9137 1.1160 23.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6816 1.7344 23.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8289 3.2032 22.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3127 5.4884 23.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2381 7.3894 25.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9687 6.9760 25.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0391 7.7688 24.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 29 1 0 0 0 0 + 6 30 1 0 0 0 0 + 6 31 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 32 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 34 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 35 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 37 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 39 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 22 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 40 1 0 0 0 0 + 21 26 2 0 0 0 0 + 21 41 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 24 2 0 0 0 0 + 24 25 1 0 0 0 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0 + 9.4690 -2.6650 24.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1660 -2.1250 25.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0290 -3.9270 24.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7320 -4.4220 23.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8450 -4.9160 25.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7110 -0.3350 21.0640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9470 0.1240 19.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7990 0.9300 20.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3980 1.3160 21.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3000 2.1070 21.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5500 2.5500 20.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9010 2.2140 19.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0330 1.3980 19.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4600 1.0360 17.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5320 0.3010 17.5840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2430 -0.1370 18.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3877 -1.7878 21.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6715 0.6322 22.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1285 2.0505 24.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9797 0.2649 25.6255 H 0 0 0 0 0 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13.0540 -3.0740 25.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8390 -3.1810 25.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3660 -5.4360 22.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2110 -6.3550 22.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0760 -5.5430 23.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4500 -4.1890 23.3310 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.5250 -4.3230 21.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7210 -3.6030 23.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3030 -2.1110 24.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9930 -0.9050 24.2550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0850 -2.3800 23.6850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7760 -4.5480 24.9280 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9191 -2.7415 18.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5180 -2.1024 20.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4638 -3.3492 19.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7415 0.1245 24.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6724 -1.7632 26.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4563 -3.9054 26.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7444 -4.8076 22.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7175 -6.0473 21.4731 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5507 -7.0197 23.5534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8629 -6.9584 22.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5157 -5.3751 24.8756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9952 -6.1053 24.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6316 -3.4904 23.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1856 -5.1638 21.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9295 -3.3940 21.3929 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5954 -0.0638 23.7067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 9 1 0 0 0 0 + 1 13 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 16 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 24 1 0 0 0 0 + 8 15 1 0 0 0 0 + 8 18 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 17 2 0 0 0 0 + 14 18 1 0 0 0 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9.0880 1.0030 20.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4940 -0.6050 20.8310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7290 -0.0920 19.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6210 0.7650 20.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1640 1.0400 21.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1280 1.9050 21.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4860 2.5260 20.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8820 2.2860 19.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9600 1.4060 18.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4330 1.1450 17.6650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4510 0.3430 17.3870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0670 -0.2560 18.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3106 -2.0362 21.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4104 0.4024 22.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7505 1.5831 24.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3328 0.6315 25.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3290 2.1577 24.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1871 3.8042 24.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6964 3.2280 25.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6882 3.6166 24.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0550 -1.9023 22.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7306 -1.2010 24.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3477 -0.5876 23.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1881 -1.4740 21.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6415 0.5590 22.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8051 2.1078 22.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6672 3.2040 20.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3692 2.7710 18.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9325 1.6305 16.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8894 -0.9175 18.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 12 1 0 0 0 0 + 3 28 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 29 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 12 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 31 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 14 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 33 1 0 0 0 0 + 11 34 1 0 0 0 0 + 11 35 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 15 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 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0 0 0 0 + 8.9190 0.7380 21.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3300 -0.8360 20.9180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6380 -0.2450 19.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0330 -0.3510 18.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4520 0.2850 17.4800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4230 1.0750 17.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5200 0.5950 20.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9030 1.2860 19.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8230 2.1580 19.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3670 2.3240 20.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0020 0.7860 21.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9320 1.6270 21.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3220 1.7660 22.9400 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6740 1.1970 24.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7680 0.6700 24.3230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6070 1.2260 25.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9182 0.5433 23.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0074 1.1609 25.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7693 0.2513 24.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3473 -2.0037 21.4506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0160 -2.3162 22.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3408 -1.2793 23.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9768 -1.7154 21.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8711 -0.9949 18.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9505 1.5912 16.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3548 2.6981 18.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5525 3.0084 20.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4525 0.2645 22.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5221 2.3653 22.9708 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9744 0.7227 26.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3543 2.2700 25.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.7106 0.7067 24.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 27 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 30 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 2 0 0 0 0 + 15 17 1 0 0 0 0 + 15 34 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 20 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 35 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 37 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 38 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 25 39 1 0 0 0 0 + 25 40 1 0 0 0 0 + 25 41 1 0 0 0 0 +M END +> +CC(=O)NC=1C=CC=2C=NC=C(NC(=O)CC=3C=CC=C(Cl)C3)C2C1 + +> +Mpro-P2219_0A + +> +MAT-POS-90fd5f68-22 + +$$$$ +TRY-UNI-2eddb1ff-8 + -OEChem-03302316413D + + 43 45 0 1 0 0 0 0 0999 V2000 + 14.0290 6.9570 21.5310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5080 5.8930 21.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3380 4.5270 21.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8700 5.5090 22.9720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4960 4.1960 22.4440 C 0 0 2 0 0 0 0 0 0 0 0 0 + 13.1130 3.1020 23.1620 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6460 1.8360 22.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5160 0.8220 22.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9840 -0.4200 22.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0530 -1.7040 21.7070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6280 -0.6690 22.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2820 1.6070 22.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7600 0.3570 22.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2530 0.1380 22.6580 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.7900 -1.2700 23.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5380 0.9690 21.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4500 2.1910 21.6800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0650 0.2690 20.5170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9050 0.4170 19.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7780 1.1510 20.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3930 1.2390 21.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8990 1.6130 19.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1160 1.2940 17.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1280 0.5300 17.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9950 0.1000 18.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7894 4.5252 20.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2629 3.9414 21.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7089 5.9590 23.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4244 4.0709 22.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5793 0.9992 22.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2427 -1.6538 22.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6225 2.4032 23.2743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9765 0.7044 23.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6915 -1.3189 23.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2093 -2.0123 22.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1385 -1.4857 24.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6474 -0.4986 20.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1087 0.6628 22.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4068 2.2914 21.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3822 0.8273 21.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0500 2.2190 19.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4300 1.6833 17.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8117 -0.5288 18.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 26 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 28 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 29 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 2 0 0 0 0 + 11 13 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 32 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 33 1 0 0 0 0 + 15 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 18 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 37 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 25 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 38 1 0 0 0 0 + 21 39 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 41 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 42 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 43 1 0 0 0 0 +M END +> +CC(C(=O)NC=1C=NC=CC1C)C=2C=C(Cl)C=C(OC3CC(=O)N3)C2 + +> +Mpro-x11641_0A + +> +TRY-UNI-2eddb1ff-8 + +$$$$ +AAR-POS-d2a4d1df-27 + -OEChem-03302316413D + + 37 38 0 0 0 0 0 0 0999 V2000 + 6.1210 -5.3110 24.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0870 -1.0810 25.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5230 -4.8190 26.6460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1750 -2.1150 25.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7820 -4.0960 23.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5540 -4.6380 20.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2130 -3.3550 19.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4210 -1.8390 26.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4330 -2.7810 26.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1990 -4.0260 25.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9590 -4.3280 25.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9640 -3.3690 25.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3380 -5.9810 23.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2750 -6.3740 22.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6980 -4.4680 22.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9480 -5.1840 21.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8400 -6.5140 26.0040 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6780 -5.1370 19.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4730 -5.2520 25.7790 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.4578 -0.1606 26.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7828 -0.8630 24.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2227 -1.4617 26.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0221 -3.3850 23.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3678 -3.6323 24.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7791 -3.0212 19.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0490 -2.5837 20.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2928 -3.5222 19.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6058 -0.8660 26.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3947 -2.5496 26.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7725 -5.3020 24.8183 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0001 -3.6024 24.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8538 -6.8782 23.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5700 -5.2948 22.8396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0255 -7.0792 22.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7034 -6.8536 21.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1324 -3.5540 22.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5041 -5.1141 23.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 5 1 0 0 0 0 + 1 13 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 22 1 0 0 0 0 + 3 19 2 0 0 0 0 + 4 8 2 0 0 0 0 + 4 12 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 18 2 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 19 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 17 19 2 0 0 0 0 +M END +> +CC(=O)N1CCN(CC1)S(=O)(=O)c1ccc(C)cc1 + +> +Mpro-x0731_0A + +> +AAR-POS-d2a4d1df-27 + +$$$$ +MED-COV-4280ac29-15 + -OEChem-03302316413D + + 35 36 0 0 0 0 0 0 0999 V2000 + 6.7960 -2.6770 21.0310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1160 -2.6480 18.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8040 -4.2490 19.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5140 -3.2550 19.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8110 -1.8090 22.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7800 -1.6810 21.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4960 -1.4150 21.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4560 -3.2870 22.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7140 -3.5310 23.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7330 -2.6050 24.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8360 -1.5940 23.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8990 -0.4420 24.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9180 0.4750 24.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8930 0.2540 23.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8210 -0.8910 22.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5030 -2.3080 23.2880 N 0 3 0 0 0 0 0 0 0 0 0 0 + 14.0260 -1.2110 21.4870 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8060 -3.2300 17.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7684 -1.6097 18.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2130 -2.6611 18.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7797 -2.7011 22.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4147 -2.3520 21.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3059 -0.7290 22.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8608 -0.7352 21.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7259 -0.9544 20.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7921 -2.6120 22.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9430 -4.2443 22.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4342 -3.9139 24.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3278 -4.2797 22.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1053 -3.5866 23.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4858 -2.6463 25.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1476 -0.2576 25.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9509 1.3720 25.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6939 0.9638 23.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9624 -1.6658 23.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 7 1 0 0 0 0 + 1 8 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 11 2 0 0 0 0 + 5 15 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 16 1 0 0 0 0 + 6 22 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 30 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 32 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 34 1 0 0 0 0 + 15 17 1 0 0 0 0 + 16 35 1 0 0 0 0 +M CHG 1 16 1 +M END +> +CC(=O)N1CCN(Cc2cccc(Cl)c2)CC1 + +> +Mpro-x0770_0A + +> +MED-COV-4280ac29-15 + +$$$$ +ALP-POS-c0c213c9-14 + -OEChem-03302316413D + + 50 53 0 0 0 0 0 0 0999 V2000 + 9.3850 1.3540 21.0880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1130 0.2890 21.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1310 -0.6740 20.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1960 0.0000 20.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4730 0.0150 18.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6520 0.5290 17.7310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4980 1.0580 18.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1320 1.1040 19.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9990 0.5690 20.4240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6970 -0.0930 22.8020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9060 0.6020 23.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0560 -0.3370 23.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9060 -0.9400 22.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7090 -1.7920 23.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3390 -0.7860 24.6700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3460 -1.6810 24.4820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8870 -2.4000 25.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2010 -1.1530 23.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5910 -2.4750 23.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2250 -3.4710 24.2850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4650 -3.1820 25.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0500 -1.8640 25.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4080 -0.8620 24.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1620 -4.2320 26.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1400 -5.1310 26.6500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9380 -6.0350 27.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7910 -6.0910 28.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7930 -5.1750 28.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9680 -4.2340 27.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6985 -1.4489 20.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5310 -1.1424 21.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4070 -0.4135 18.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8196 1.4693 17.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1941 1.5459 19.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7446 0.5939 21.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1834 1.3354 22.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6994 1.1248 24.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9113 -0.7593 21.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4800 -2.4300 22.7519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0876 -2.9868 26.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6874 -3.0757 25.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2948 -1.6803 26.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1797 -2.7202 22.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5327 -4.4891 24.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4376 -1.6230 26.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0724 0.1502 24.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7163 -6.7586 27.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6806 -6.8308 29.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8805 -5.1906 28.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1928 -3.5151 26.9196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 30 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 34 1 0 0 0 0 + 9 35 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 18 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 15 2 0 0 0 0 + 13 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12.1680 0.0680 24.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9190 0.4400 24.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7840 -0.0660 24.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1480 -1.3140 22.7930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9410 -0.9400 23.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7600 -1.4790 22.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3440 -0.5130 21.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0060 0.4880 21.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1870 -0.8280 20.7770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5790 -0.0880 19.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4360 0.6790 20.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8830 0.8310 21.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5300 2.2560 21.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0830 -0.1010 18.4420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5230 0.5700 17.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4180 1.2770 17.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8480 1.3620 18.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0673 0.4517 24.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8289 1.1189 25.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7992 0.2120 24.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0351 -2.4414 22.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9172 -1.6284 23.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7186 -1.6570 21.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9740 0.2170 21.4905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6377 0.4650 22.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1371 2.2814 22.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4301 2.8851 21.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7664 2.6370 21.0859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9708 -0.6825 18.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9466 1.8108 16.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9565 1.9512 19.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 9 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 24 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 26 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 22 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 29 1 0 0 0 0 + 17 30 1 0 0 0 0 + 18 31 1 0 0 0 0 + 18 32 1 0 0 0 0 + 18 33 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 34 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 35 1 0 0 0 0 + 22 36 1 0 0 0 0 +M END +> +CCC=1C=CN=CC1NC(=O)CC=2C=CC=C(N2)C(F)(F)F + +> +Mpro-x10995_0A + +> +JAG-UCB-a3ef7265-23 + +$$$$ +AAR-POS-0daf6b7e-38 + -OEChem-03302316413D + + 28 29 0 1 0 0 0 0 0999 V2000 + 7.3480 -23.2860 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0380 -21.8110 -1.0340 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.6250 -20.9070 -2.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6260 -18.5810 -3.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7330 -18.9420 -4.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9630 -16.8090 -4.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2480 -15.7990 -4.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6580 -16.1590 -6.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0840 -19.2450 -1.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1240 -20.3790 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1230 -19.5550 -2.1840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2460 -17.7210 -4.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0560 -17.3220 -6.0090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1750 -17.4820 -3.1520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6430 -21.6920 -0.9000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9219 -23.9302 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9060 -23.5497 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4376 -23.4310 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5250 -21.5631 -0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7104 -20.8495 -1.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4301 -21.3831 -3.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5442 -19.4667 -3.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3257 -19.5928 -4.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2710 -16.8470 -3.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8189 -14.9035 -4.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6856 -15.5894 -7.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9891 -18.2621 -0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0932 -20.1848 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 16 1 0 0 0 0 + 1 17 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 15 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 11 1 0 0 0 0 + 3 20 1 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 7.4860 -0.3530 19.8340 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3670 0.3990 20.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9840 0.7760 18.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8750 0.2320 17.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7640 -0.4430 18.5050 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6380 0.7770 21.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4880 1.5350 20.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1060 1.9310 19.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8520 1.5610 18.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6360 -1.7200 24.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4452 -2.3385 22.3958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5204 -3.1687 23.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8514 -2.2312 22.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7453 1.6303 22.8136 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4373 0.7140 24.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6574 0.2097 22.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8446 0.8615 23.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0486 -1.2313 24.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8903 -2.7397 24.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2310 -1.7018 22.8192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4493 -1.0487 24.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0053 -1.6936 20.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7445 -1.4762 21.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9532 0.4929 22.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8821 1.8208 21.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2188 2.5332 19.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5589 1.8761 17.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 10 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 8 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 9 31 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 32 1 0 0 0 0 + 10 33 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 16 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 19 1 0 0 0 0 + 14 15 2 0 0 0 0 + 16 17 2 0 0 0 0 + 16 34 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 36 1 0 0 0 0 + 19 37 1 0 0 0 0 +M END +> +CC1CCN(CC1)C(=O)CN2N=NC=3C=CC=CC23 + +> +Mpro-x12204_0A + +> +ANT-DIA-62e4526e-1 + +$$$$ +JAG-UCB-cedd89ab-1 + -OEChem-03302316413D + + 32 34 0 0 0 0 0 0 0999 V2000 + 14.0070 -2.7000 23.7410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9370 -1.3720 23.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4000 -0.0830 23.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5190 0.9700 23.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1980 0.7330 23.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6380 -1.6420 23.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7610 -0.5740 22.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4690 -0.7820 22.2610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6350 -1.9450 22.5970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3710 -1.7290 21.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8630 0.0620 21.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3130 1.1070 20.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6410 -0.4920 21.0410 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7630 0.0180 20.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5950 0.7220 20.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0860 0.8890 21.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1780 -0.0780 18.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5250 0.4820 17.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4050 1.1550 17.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9120 1.2960 19.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4352 0.1020 23.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8646 1.9844 23.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5065 1.5575 22.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3103 -2.6583 22.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8689 -2.7624 23.2630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4804 -2.3396 21.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8418 1.4128 22.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1561 1.4764 21.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8885 -0.1005 22.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0776 -0.6361 18.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8580 1.6116 17.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0007 1.8492 19.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 22 1 0 0 0 0 + 5 7 1 0 0 0 0 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+ 10.4220 -0.6260 22.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9410 -0.8190 22.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4830 -0.0480 21.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0970 0.9310 21.1090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3340 -0.5030 20.9780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6450 0.1180 19.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5010 0.8960 20.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0060 1.1350 21.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1220 -0.0430 18.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5260 0.4980 17.5490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4260 1.2280 17.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8670 1.4710 19.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7430 2.3020 19.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2108 0.0674 23.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6047 1.0015 24.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1963 0.5906 24.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9824 -1.8585 21.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7332 -1.8889 22.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3935 -0.4586 23.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9407 -1.3399 21.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7885 1.6425 22.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1048 1.7649 21.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7641 0.1713 22.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0144 -0.6320 18.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9299 1.6601 16.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4791 2.6253 18.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9614 3.0856 19.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 22 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 27 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 28 1 0 0 0 0 + 15 29 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 31 1 0 0 0 0 + 17 18 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 32 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 33 1 0 0 0 0 + 20 34 1 0 0 0 0 +M END +> +CC=1C(N)=CN=CC1NC(=O)CC=2C=CC=C(C#N)C2 + +> +Mpro-x11318_0A + +> +TRY-UNI-714a760b-19 + +$$$$ +RAL-THA-2d450e86-33 + -OEChem-03302316413D + + 33 35 0 0 0 0 0 0 0999 V2000 + 8.7090 1.0140 20.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1310 0.0070 21.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5290 -0.6690 22.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0280 -0.7440 22.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7650 -1.7020 22.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1370 -1.7150 22.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5970 0.1810 23.5760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9290 0.1560 23.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7180 -0.7900 23.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4230 -0.8890 23.4160 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0800 -0.5680 20.7290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3500 -0.0570 19.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2650 0.8220 19.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7340 1.0150 21.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7010 1.8810 21.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1480 2.5980 20.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6170 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2.3890 20.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7970 2.1960 19.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8910 1.3400 19.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3680 1.0910 17.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4000 0.3050 17.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0250 -0.2890 18.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1100 -1.2500 22.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5080 -0.8010 23.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5740 -1.1990 22.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8500 -0.7410 22.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1510 -1.1830 21.4370 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1100 0.0850 23.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0680 0.4610 24.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7630 0.0320 24.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6420 0.4610 25.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0910 1.3520 26.1620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9840 0.9960 27.7400 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3000 1.1220 28.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9380 1.8070 28.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4960 -0.6820 27.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0138 -1.5983 21.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5568 0.4372 22.4497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6605 1.9104 22.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5420 3.0454 20.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2914 2.6998 18.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8595 1.5713 17.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8657 -0.9264 18.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4800 -1.2673 23.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1552 -2.2592 22.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4013 -1.8651 21.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1138 0.4346 23.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2673 1.0998 25.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8826 0.9890 24.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1954 -0.4380 25.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4877 2.2339 25.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4141 -0.9556 28.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5213 -0.8212 27.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2462 -1.3225 27.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 28 1 0 0 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-3.0590 19.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8850 -4.9260 19.8590 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8830 -4.2930 20.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1850 -5.5040 22.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1120 -4.8130 23.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2860 -3.5050 23.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3140 -2.8180 24.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1710 -3.5040 24.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1260 -4.1380 25.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9810 -4.8020 24.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9210 -5.4830 23.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0680 -3.0650 25.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7470 -5.2510 24.5180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5988 -4.3120 21.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5297 -2.9149 18.5977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2440 -2.1796 20.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2619 -3.1863 18.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7755 -6.4295 21.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0272 -5.7498 22.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2057 -2.9971 23.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4602 -1.7976 24.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8212 -4.4198 26.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2414 -3.8247 24.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7514 -6.4983 23.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 15 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 12 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 22 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 13 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 23 1 0 0 0 0 + 10 24 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 14 1 0 0 0 0 + 12 25 1 0 0 0 0 +M END +> +CC(=O)NCc1ccc2OCOc2c1 + +> +Mpro-x0752_0A + +> +AAR-POS-d2a4d1df-31 + +$$$$ +PET-UNK-c9c1e0d8-4 + -OEChem-03302316413D + + 38 41 0 1 0 0 0 0 0999 V2000 + 9.3130 1.4710 21.1440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8830 0.4120 21.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4010 -0.3630 22.7820 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.9040 -0.2110 22.9490 C 0 0 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23.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7666 1.2271 24.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1969 1.5605 24.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7324 0.3381 23.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3871 -1.6536 21.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7784 -1.5475 22.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4611 -2.3979 20.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7765 -2.3758 23.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6753 -2.3242 21.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8970 0.8908 22.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9643 2.3404 22.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7772 3.2540 20.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4905 2.6943 18.4592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0940 1.4982 16.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2300 -0.7233 18.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 26 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 28 1 0 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0 + 8.6550 1.1100 24.2920 N 0 3 2 0 0 0 0 0 0 0 0 0 + 7.6540 1.7950 25.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1510 3.0970 24.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3900 3.8220 25.1310 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5560 3.3940 23.2670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0330 4.5300 22.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6490 -0.4730 23.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1740 -0.7980 22.8850 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.3950 -0.3170 24.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6620 -0.0580 21.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1690 0.9940 21.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5640 -0.6100 21.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8290 -0.1320 19.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6870 0.6950 20.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0050 1.2450 19.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4980 0.9260 17.7790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5530 0.1520 17.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1860 -0.3560 18.6230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2230 1.0330 21.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1590 1.8650 21.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4980 2.3880 20.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8980 2.0990 19.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0990 3.4410 20.8050 S 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2290 2.8120 21.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5610 3.7870 19.5200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7710 4.8890 21.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3250 -2.0000 21.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3628 0.6161 23.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6994 1.7595 24.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1409 1.0043 25.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2604 2.4130 24.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5907 1.5171 23.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7952 1.1204 25.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0982 2.0191 26.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2456 2.8142 22.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5112 4.5781 21.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9457 4.4177 22.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2453 5.4556 23.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0383 -1.8820 22.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7230 -0.8723 24.9981 H 0 0 0 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15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 46 1 0 0 0 0 + 16 47 1 0 0 0 0 + 16 48 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 49 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 25 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 29 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 50 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 51 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 52 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 53 1 0 0 0 0 + 28 29 2 0 0 0 0 + 28 30 1 0 0 0 0 + 29 54 1 0 0 0 0 + 30 31 2 0 0 0 0 + 30 32 2 0 0 0 0 + 30 33 1 0 0 0 0 + 33 55 1 0 0 0 0 + 33 56 1 0 0 0 0 + 33 57 1 0 0 0 0 +M CHG 1 8 1 +M END +> +CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=C(C=CC23)S(=O)(=O)C)C=4C=C(Cl)C=CC4C1 + +> +Mpro-P2090_0A + +> +EDJ-MED-7889e8da-5 + +$$$$ +MAT-POS-6344a35d-1 + -OEChem-03302316413D + + 48 51 0 0 0 0 0 0 0999 V2000 + 8.6700 1.0140 21.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5820 -0.1900 21.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3990 -1.0110 20.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6240 -0.2470 19.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5360 0.5880 20.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1060 0.7680 21.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0670 1.5990 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4020 2.2850 20.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7780 2.1490 19.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8550 1.3010 19.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3140 1.1360 17.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3370 0.3630 17.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9570 -0.3070 18.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5050 -0.8950 21.9390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6760 -0.4020 22.5580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7900 -1.2260 22.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9230 -0.7280 23.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2710 -1.7920 23.5540 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9950 0.5660 23.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7170 0.9020 23.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8740 1.3720 23.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8460 2.6500 24.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4830 3.7050 23.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0690 3.4970 22.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7310 4.5710 21.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7810 5.7870 22.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5120 4.8540 24.2700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1470 5.8680 23.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2110 7.0740 24.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5920 7.2190 25.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7618 -1.9563 20.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7386 -1.2258 21.6301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6093 0.2387 22.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7600 1.7232 22.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5771 2.9344 20.9785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2498 2.6926 18.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8011 1.6712 16.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7829 -0.9447 18.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3422 -1.8784 22.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7698 -2.2365 22.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8991 0.9409 24.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8522 1.5427 22.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0090 2.5408 21.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2088 4.4587 20.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2882 6.6384 22.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7289 8.2496 25.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5173 6.9994 25.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0558 6.5186 26.2892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 31 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 33 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 35 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 38 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 2 0 0 0 0 + 19 21 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 42 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 27 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 43 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 44 1 0 0 0 0 + 26 28 1 0 0 0 0 + 26 45 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 30 46 1 0 0 0 0 + 30 47 1 0 0 0 0 + 30 48 1 0 0 0 0 +M END +> +COC=1C=CC=C(OC=2C=C(Cl)C=C(NC(=O)CC=3C=NC=C4C=CC=CC34)C2)N1 + +> +Mpro-x11642_0A + +> +MAT-POS-6344a35d-1 + +$$$$ +JAG-UCB-a3ef7265-20 + -OEChem-03302316413D + + 37 40 0 1 0 0 0 0 0999 V2000 + 5.7560 0.6570 19.3560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3400 -0.6010 20.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7730 0.6540 17.4040 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3400 1.9860 21.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8660 0.0450 23.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9800 0.9140 21.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9340 -0.0290 19.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8850 0.6520 24.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7000 -0.8280 22.6740 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.7830 -0.2940 23.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2770 1.0540 24.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8420 1.0150 20.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1690 -0.5600 22.9550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7100 1.0430 18.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2860 2.3940 20.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1740 -1.1720 22.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4980 -0.8640 22.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5720 -0.0280 18.3120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6390 0.9950 24.7530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3730 -0.0890 21.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5480 0.3500 23.9480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7330 -1.6970 21.5500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8622 -1.4106 21.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0854 1.8546 22.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3573 2.3957 21.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9077 0.2817 23.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1569 1.3557 24.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5333 -1.9072 22.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7573 -0.1947 23.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7907 -0.9970 24.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2382 1.7563 23.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6207 1.4140 25.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1859 0.2154 20.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8975 1.5982 17.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5263 3.1044 19.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2545 2.5633 20.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9166 -1.8864 21.4380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 12 1 0 0 0 0 + 1 14 1 0 0 0 0 + 2 7 1 0 0 0 0 + 2 20 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 14 2 0 0 0 0 + 3 18 1 0 0 0 0 + 4 12 1 0 0 0 0 + 4 15 1 0 0 0 0 + 4 24 1 0 0 0 0 + 4 25 1 0 0 0 0 + 5 8 2 0 0 0 0 + 5 17 1 0 0 0 0 + 5 26 1 0 0 0 0 + 6 20 2 0 0 0 0 + 7 18 2 0 0 0 0 + 8 21 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 20 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 19 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 16 1 0 0 0 0 + 13 21 2 0 0 0 0 + 14 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 37 1 0 0 0 0 + 17 22 1 0 0 0 0 + 19 21 1 0 0 0 0 +M END +> +ClC=1C=CC=2OCCC(C(=O)NC3=NN=CN3C4CC4)C2C1 + +> +Mpro-x10324_0A + +> +JAG-UCB-a3ef7265-20 + +$$$$ +DAR-DIA-23aa0b97-17 + -OEChem-03302316413D + + 28 29 0 0 0 0 0 0 0999 V2000 + 14.3990 -1.9780 20.5260 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6900 -1.4980 21.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7640 -0.9010 22.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1990 -0.1020 23.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3660 0.4740 24.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0520 0.2600 23.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3960 -1.1080 22.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5110 -0.5150 22.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0180 -0.6630 22.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5600 0.1200 21.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3220 0.8720 20.9710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2540 -0.0210 21.2740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6290 0.1920 20.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2980 0.1370 18.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7950 0.6270 17.6640 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5920 1.2100 17.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8500 1.3120 18.8860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3700 0.7760 20.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2602 0.0596 23.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3713 0.7214 24.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0230 -1.7256 21.2603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7684 -1.7259 22.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5102 -0.2775 23.6894 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6570 -0.3115 22.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2735 -0.3255 18.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1785 1.6227 16.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8862 1.7993 18.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8017 0.8115 20.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 8 1 0 0 0 0 + 6 20 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 21 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 22 1 0 0 0 0 + 9 23 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 24 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 27 1 0 0 0 0 + 18 28 1 0 0 0 0 +M END +> +O=C(CC=1C=NC=C(C#N)C1)NC=2C=CC=NC2 + +> +Mpro-x2569_0A + +> +DAR-DIA-23aa0b97-17 + +$$$$ +LOR-NOR-c954e7ad-4 + -OEChem-03302316413D + + 29 30 0 1 0 0 0 0 0999 V2000 + 8.5250 -3.9450 20.9170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9520 0.6630 18.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8100 -0.2250 19.7050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2360 -3.0580 19.3120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0040 -1.0000 20.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4350 0.7760 21.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6380 1.0000 21.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8910 0.6420 17.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9450 1.4780 18.3690 O 0 5 0 0 0 0 0 0 0 0 0 0 + 7.1190 -2.3410 19.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1530 -0.5080 20.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0590 -1.5420 20.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2310 -1.3030 21.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5340 -2.7610 20.1260 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.5500 -0.0310 21.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8770 0.2310 22.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0450 -0.5120 22.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8054 -4.5025 20.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5719 0.4088 20.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9813 -0.9255 19.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7329 1.5820 20.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8733 1.9965 22.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9107 -2.1204 21.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1150 -2.9207 19.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0824 1.3111 22.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8047 -0.0954 23.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9783 -0.2841 22.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8577 -1.5954 22.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1353 -0.1888 20.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 14 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 8 2 0 0 0 0 + 2 9 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 19 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 10 1 0 0 0 0 + 5 11 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 11 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 15 1 0 0 0 0 + 7 22 1 0 0 0 0 + 10 14 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 13 15 2 0 0 0 0 + 13 23 1 0 0 0 0 + 14 24 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 25 1 0 0 0 0 + 16 26 1 0 0 0 0 + 17 27 1 0 0 0 0 + 17 28 1 0 0 0 0 + 17 29 1 0 0 0 0 +M CHG 1 9 -1 +M END +> +CCC1=CC2=C(C=C1)N(CC(O)=O)C(=O)C2O + +> +Mpro-x12010_0A + +> +LOR-NOR-c954e7ad-4 + +$$$$ +BAR-COM-4e090d3a-57 + -OEChem-03302316413D + + 44 46 0 1 0 0 0 0 0999 V2000 + 13.7360 -1.3080 20.8050 F 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9930 -0.8740 21.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4600 0.1860 22.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7200 0.6060 23.6810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8200 -1.5240 22.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0800 -1.1020 23.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5390 -0.0480 23.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5800 0.5050 25.3640 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3750 1.4210 26.1240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0140 -0.6450 26.0060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3550 1.3440 24.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2060 2.7020 24.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0110 3.7220 24.8090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8910 5.0120 24.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9800 5.2960 23.3150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1970 4.2890 22.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3260 2.9800 23.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7510 1.8730 22.5680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2980 1.2130 21.5150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2860 1.6160 20.9070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7140 -0.1600 21.1700 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.8190 -0.6400 22.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9210 0.1610 19.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4750 0.0410 18.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8730 0.4430 17.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6490 0.9760 17.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9930 1.1170 18.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6430 0.6990 19.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3825 0.6804 22.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0596 1.4371 24.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4815 -2.3454 21.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1497 -1.5917 23.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8179 0.7494 24.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7255 3.5064 25.5897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5137 5.7995 24.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8769 6.3091 22.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4897 4.5164 21.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8644 1.5493 22.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5175 -0.8788 20.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1754 -1.4285 22.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4549 -0.4055 18.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1504 1.3122 16.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0010 1.5414 18.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1545 0.7915 20.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 30 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 31 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 10 2 0 0 0 0 + 8 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 33 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 34 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 35 1 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0 0 0 0 0 0 0 0 0 0 + 3.8300 2.3700 19.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9510 1.5260 19.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4270 1.1580 17.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4950 0.4040 17.5710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1600 -0.0440 18.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3370 -0.2940 22.8000 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.8490 -0.0700 22.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7040 -0.8650 22.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0660 -0.6260 22.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1050 -1.4680 20.9620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6110 0.3430 22.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7740 1.1300 23.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4070 0.9270 23.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6400 1.7640 24.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5090 1.1020 24.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5840 0.5240 23.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0110 -1.8020 22.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3730 -2.4480 24.1230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9770 -3.6870 24.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2210 -4.3260 23.6750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5910 -4.3110 25.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7810 -4.1870 26.8660 N 0 3 0 0 0 0 0 0 0 0 0 0 + 9.4970 -4.7260 28.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5010 -4.8750 26.7130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1902 -0.9704 21.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7307 1.0692 22.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7898 2.5146 22.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5799 3.3611 20.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2840 2.7445 18.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8834 1.5157 16.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0285 -0.6620 18.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3075 -1.6592 21.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6809 0.4854 22.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1827 1.8960 24.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8654 0.2839 25.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9443 1.8257 25.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8553 -0.1350 24.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0538 1.3520 23.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9277 -1.9245 22.7266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5505 -2.3077 22.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9322 -1.9506 24.7863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7496 -5.3815 25.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5603 -3.8244 25.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6021 -3.2167 27.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8737 -4.6236 28.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7206 -5.7892 27.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4367 -4.1716 28.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9136 -4.7675 27.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9458 -4.4336 25.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6798 -5.9420 26.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 33 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 34 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 35 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 36 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 37 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 38 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 39 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 24 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 21 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 41 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 42 1 0 0 0 0 + 21 22 1 0 0 0 0 + 22 23 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 43 1 0 0 0 0 + 23 44 1 0 0 0 0 + 24 45 1 0 0 0 0 + 24 46 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 47 1 0 0 0 0 + 25 48 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 49 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 29 1 0 0 0 0 + 29 30 1 0 0 0 0 + 29 50 1 0 0 0 0 + 29 51 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 32 1 0 0 0 0 + 30 52 1 0 0 0 0 + 31 53 1 0 0 0 0 + 31 54 1 0 0 0 0 + 31 55 1 0 0 0 0 + 32 56 1 0 0 0 0 + 32 57 1 0 0 0 0 + 32 58 1 0 0 0 0 +M CHG 1 30 1 +M END +> +CN(C)CC(=O)NCC1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34 + +> +Mpro-P0151_0A + +> +EDG-MED-70ae9412-2 + +$$$$ +PET-UNK-bb7ffe78-1 + -OEChem-03302316413D + + 40 42 0 0 0 0 0 0 0999 V2000 + 8.7420 0.8960 20.8150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2800 -0.2200 21.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9790 -1.2090 21.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1940 -0.6400 22.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4650 -1.1170 22.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5600 -0.5590 22.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1360 -1.2430 22.6940 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4320 0.4710 23.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0570 0.3730 23.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1640 0.9240 24.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9790 1.8790 25.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8250 3.3430 25.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1230 -0.6750 20.5250 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3140 -0.0390 19.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2670 0.8210 20.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8530 0.9180 21.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8450 1.7650 21.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2030 2.5530 20.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5630 2.4930 19.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6010 1.6260 19.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0080 1.5060 17.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9620 0.6880 17.2860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5830 -0.0630 18.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2626 -1.5412 22.7298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2976 -2.0720 21.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5928 -1.9154 21.6441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3099 0.9203 24.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0704 0.7397 23.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0768 1.5672 25.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8571 1.7797 26.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6993 3.9243 25.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7220 3.6916 24.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9416 3.4790 24.4288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8061 -1.5650 20.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3413 0.3140 22.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5454 1.8215 22.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4113 3.2198 21.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0524 3.1118 18.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5088 2.1211 16.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3508 -0.7390 17.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 24 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 2 0 0 0 0 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0 0 0 0 + 6.8050 -4.6320 20.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7660 -4.8690 19.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3360 -6.4070 23.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 + 3.3760 -7.0610 24.5130 C 0 0 2 0 0 0 0 0 0 0 0 0 + 4.5680 -7.8300 24.6420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1870 -7.9610 24.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1380 -5.5770 23.0430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0090 -5.9630 22.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9360 -7.0150 21.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.1590 -5.0270 22.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3925 -6.8522 21.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6572 -4.2396 22.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5567 -5.7384 21.8525 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9962 -3.5488 20.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6430 -5.1563 19.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8671 -4.5224 18.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5742 -5.9521 19.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9274 -4.3446 19.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3073 -7.1929 22.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3759 -6.2573 25.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3156 -7.2475 24.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2753 -8.3950 25.7889 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2598 -7.3728 24.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1624 -8.7687 24.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1578 -4.6749 23.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 + -1.0190 -5.4397 21.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.4235 -4.9072 23.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.1099 -4.0481 22.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 16 1 0 0 0 0 + 4 17 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 11 1 0 0 0 0 + 7 23 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 24 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 26 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 14 32 1 0 0 0 0 +M END +> +C[C@@H](O)[C@@H](NC(C)=O)C(=O)NCC=C + +> +Mpro-x0978_0A + +> +AAR-POS-d2a4d1df-42 + +$$$$ +RAL-THA-6b94ceba-5 + -OEChem-03302316413D + + 41 42 0 0 0 0 0 0 0999 V2000 + 8.8900 0.9170 21.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3870 -0.1560 21.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3360 -0.6940 20.7160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5950 -0.0410 19.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4560 0.7100 20.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0000 0.8540 21.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7950 1.3780 19.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2770 1.2970 17.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3630 0.5930 17.4000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9970 -0.0690 18.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9050 -0.9790 22.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3530 -0.6560 22.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3700 -1.3740 22.2050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6710 -0.9300 22.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9450 -1.8640 21.5910 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9920 0.2260 22.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6800 0.4670 23.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9870 0.9370 23.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3210 2.1770 24.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9780 3.4650 23.8450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8100 3.9560 23.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9620 3.2500 22.8720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5850 5.4220 23.6490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0608 -1.6218 20.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7962 1.3272 22.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0958 1.4794 21.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7750 -0.1396 21.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9090 1.9575 19.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7491 1.8307 16.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8655 -0.6556 18.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2998 -0.7596 23.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8185 -2.0471 22.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1443 -2.2705 21.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0138 0.5743 23.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9026 0.9851 24.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7922 2.1047 25.3998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4066 2.1734 24.6153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7518 4.0893 23.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5959 5.7067 23.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6311 5.6359 24.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3633 5.9982 23.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 7 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 6 27 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 28 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 16 2 0 0 0 0 + 16 18 1 0 0 0 0 + 16 34 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 35 1 0 0 0 0 + 18 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 36 1 0 0 0 0 + 19 37 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 38 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 23 1 0 0 0 0 + 23 39 1 0 0 0 0 + 23 40 1 0 0 0 0 + 23 41 1 0 0 0 0 +M END +> +CC(=O)NCC=1C=C(Cl)C=C(CC(=O)NC=2C=NC=CC2C)C1 + +> +Mpro-x11801_0A + +> +RAL-THA-6b94ceba-5 + +$$$$ +ADA-UCB-6c2cb422-3 + -OEChem-03302316413D + + 41 43 0 0 0 0 0 0 0999 V2000 + 9.3470 0.7250 21.1080 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8720 -0.3490 21.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4320 -0.7220 21.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7770 0.0020 20.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2500 -0.1450 18.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6850 0.4060 17.6460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5830 1.1360 17.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0360 1.3600 19.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6370 0.7990 20.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0840 1.0960 21.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5560 -1.2810 22.1870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9070 -1.3130 22.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2160 -1.9730 23.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1200 -2.5730 24.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5710 -2.9590 26.0390 N 0 3 0 0 0 0 0 0 0 0 0 0 + 11.8610 -3.6780 25.9940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9650 -2.7660 25.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5620 -2.0570 24.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5510 -1.4790 23.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2280 -0.8290 22.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9130 -0.7470 21.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4031 -1.7996 20.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8390 -0.5153 22.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1357 -0.7455 18.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0965 1.5722 16.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1483 1.9662 19.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2166 1.7663 21.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7725 0.1571 22.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8594 1.5813 22.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0172 -2.0848 22.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3124 -1.8332 24.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7350 -3.4680 24.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6783 -2.1347 26.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8825 -3.5537 26.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1059 -4.0434 27.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7746 -4.5316 25.3056 H 0 0 0 0 0 0 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0 + 21 41 1 0 0 0 0 +M CHG 1 15 1 +M END +> +CC=1C=CN=CC1CC(=O)NC=2C=CC=C3CCNCC23 + +> +Mpro-x11354_0A + +> +ADA-UCB-6c2cb422-3 + +$$$$ +TRY-UNI-714a760b-3 + -OEChem-03302316413D + + 33 34 0 0 0 0 0 0 0999 V2000 + 13.8180 -1.8970 21.2020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6510 -1.1080 22.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0840 -0.1900 23.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1430 0.4150 23.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7950 0.1240 23.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3160 -1.4080 22.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3660 -0.7690 22.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8940 -1.0020 22.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4150 -0.1930 21.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9420 0.8750 21.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3230 -0.6900 20.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6440 -0.0010 19.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5650 0.8510 20.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1060 1.0850 21.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0830 -0.1570 18.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5120 0.4700 17.4150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4790 1.2780 17.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9700 1.4940 18.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8920 2.3570 19.1220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1326 0.0521 23.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4603 1.1150 24.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0706 0.5963 24.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0094 -2.1368 21.3273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7294 -2.0707 22.3888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3209 -0.7049 23.4817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9763 -1.5824 21.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9307 1.5164 22.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2537 1.7804 21.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7987 0.1286 21.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9200 -0.8120 18.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0090 1.7928 16.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6282 2.7129 18.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1495 3.1167 19.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 21 1 0 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22.7495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5559 -1.8713 21.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1441 1.6039 21.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6597 -0.0779 21.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7951 1.2877 22.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8254 -1.6101 21.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0186 -1.6331 23.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3139 -2.2706 22.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9639 1.9084 16.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 20 2 0 0 0 0 + 2 5 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 21 1 0 0 0 0 + 3 6 2 0 0 0 0 + 3 8 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 10 2 0 0 0 0 + 4 14 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 13 2 0 0 0 0 + 5 23 1 0 0 0 0 + 6 20 1 0 0 0 0 + 6 24 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 18 2 0 0 0 0 + 7 19 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 17 1 0 0 0 0 + 9 25 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 21 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 15 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 27 1 0 0 0 0 + 15 21 2 0 0 0 0 + 15 28 1 0 0 0 0 + 16 29 1 0 0 0 0 + 16 30 1 0 0 0 0 + 16 31 1 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24.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6770 -1.0530 22.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0880 -0.1620 21.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6690 0.8480 21.1130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8850 -0.5740 21.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1180 0.0070 20.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8840 0.6140 20.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3640 0.7140 21.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1570 1.1410 19.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6640 1.0560 17.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8390 0.4890 17.6690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5440 -0.0240 18.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1351 -3.7138 25.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2301 -5.7192 26.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6734 -5.7764 26.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9157 -4.5812 26.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1129 -2.6843 25.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8955 -0.7536 24.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7044 -0.5806 24.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6814 -1.0206 25.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 + 12.5700 -0.8110 22.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4080 -1.3840 21.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4100 -1.4790 22.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5740 -0.9000 23.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6220 0.7890 25.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1100 -1.8210 20.5920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4770 0.9020 23.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6160 1.0220 23.6900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1647 -0.1562 25.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1030 2.0604 25.2625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2173 0.5828 26.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2263 -0.7729 24.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5665 0.4228 25.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8381 1.5707 21.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4679 -0.0539 22.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3498 1.5076 21.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6420 2.6570 22.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3041 1.9634 24.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8177 0.9261 22.6461 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1632 -2.4373 22.3284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6734 -1.4109 24.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5569 1.7797 25.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0982 0.0812 25.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 4 1 0 0 0 0 + 1 19 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 17 1 0 0 0 0 + 4 8 1 0 0 0 0 + 4 20 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 15 1 0 0 0 0 + 5 18 1 0 0 0 0 + 5 22 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 18 1 0 0 0 0 + 6 24 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 26 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 14 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 16 3 0 0 0 0 + 13 14 2 0 0 0 0 + 13 30 1 0 0 0 0 + 14 31 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 32 1 0 0 0 0 + 15 33 1 0 0 0 0 +M END +> +O=C(NCC=1C=CC(C#N)=CC1)N2CCOCC2 + +> +Mpro-x1249_0A + +> +AAR-POS-d2a4d1df-21 + +$$$$ +EDG-MED-0da5ad92-12 + -OEChem-03302316413D + + 31 32 0 0 0 0 0 0 0999 V2000 + 13.8740 -1.8070 21.2360 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6620 -1.0590 22.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0450 -0.1580 23.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0710 0.3820 24.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7360 0.0500 23.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3410 -1.4070 22.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3570 -0.8340 22.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9000 -1.1180 22.5630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4490 -0.3100 21.3640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0310 0.7130 21.0220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3530 -0.7800 20.7430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6300 -0.1170 19.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0170 -0.1460 18.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3890 0.5350 17.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3380 1.2860 17.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5360 0.6730 20.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8720 1.4040 19.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7030 2.2940 19.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0819 0.1219 23.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3519 1.0638 24.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9841 0.4844 24.4871 H 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 3.7437 1.3036 22.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8327 0.1258 22.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 29 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 30 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 31 1 0 0 0 0 + 7 32 1 0 0 0 0 + 8 11 1 0 0 0 0 + 8 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 35 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 36 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 37 1 0 0 0 0 + 17 38 1 0 0 0 0 + 18 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 24 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 42 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 23 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 25 1 0 0 0 0 + 24 28 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 44 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 45 1 0 0 0 0 + 27 28 2 0 0 0 0 + 27 46 1 0 0 0 0 + 28 47 1 0 0 0 0 +M END +> +CCC(=O)N(C(=O)C1CCOC2=C1C=C(Cl)C=C2)C1=C2C=CC=CC2=CN=C1 + +> +Mpro-x12735_0A + +> +MAT-POS-090737b9-1 + +$$$$ +RAL-THA-4aa06b95-7 + -OEChem-03302316413D + + 50 53 0 1 0 0 0 0 0999 V2000 + 9.4470 1.1290 21.0290 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9180 0.1580 21.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5220 -0.4640 22.8270 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.0350 -0.1960 22.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8810 -0.8830 21.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2190 -0.5440 21.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2480 -1.3510 20.7970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7480 0.4410 22.7480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9240 1.0980 23.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5660 0.7940 23.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7560 1.4860 24.5590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3330 1.5980 24.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7580 0.2370 23.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3090 -1.9940 22.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8300 -2.6160 24.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0630 -3.9890 24.2230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4300 -4.3980 25.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7700 -0.3890 21.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0410 0.0350 19.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8510 0.7970 20.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3310 1.1180 21.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2250 1.9090 21.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5800 2.4100 20.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0320 2.1180 19.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1800 1.3080 19.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7220 1.0060 17.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8200 0.2890 17.5560 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4520 -0.1730 18.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4945 -1.6726 21.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7948 0.6977 22.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3353 1.8505 24.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1759 2.2791 25.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8316 2.0012 25.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1692 2.2760 23.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8130 -0.3947 24.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7063 0.3596 23.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2312 -2.2003 22.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8311 -2.4560 22.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7847 -2.1208 24.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0979 -2.3863 24.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6070 -5.4836 25.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3485 -3.8744 25.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6193 -4.1530 26.2319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4041 -1.1701 21.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8163 0.7315 22.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8504 2.1456 22.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7101 3.0384 20.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5101 2.5078 18.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2077 1.3841 16.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3504 -0.7520 18.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 10 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 29 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 31 1 0 0 0 0 + 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0 + 11.2400 -0.4810 22.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2460 1.6140 20.6320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5410 2.1500 20.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9940 0.5140 23.0890 C 0 0 1 0 0 0 0 0 0 0 0 0 + 6.1000 0.9890 18.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2780 0.8030 22.6910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1470 -0.1260 19.2840 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.5750 -0.4900 19.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8100 0.5330 22.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5040 0.5980 22.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6110 -0.3570 22.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1580 1.6410 21.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4280 0.0320 23.4640 F 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1910 0.3810 20.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1670 1.7710 23.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5220 1.0120 24.8390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1350 1.8660 18.6150 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1740 -0.2120 24.5160 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8390 1.1000 17.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5610 1.5200 19.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0960 0.4080 20.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5980 -1.8140 21.6420 Br 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5400 1.8760 23.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2174 -1.1725 22.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3087 -0.9758 22.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0321 -1.0945 24.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9451 0.5471 25.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7459 -1.4055 22.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0546 3.0254 20.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6120 1.5454 23.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3501 0.8746 22.5822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7004 -1.0223 18.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5817 -1.5290 20.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2376 -0.4012 18.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3643 2.1049 22.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6059 2.6108 23.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4362 0.8456 24.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8886 1.3776 25.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7377 1.7587 24.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8670 2.6646 18.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0391 2.7985 23.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 7 1 0 0 0 0 + 1 24 1 0 0 0 0 + 1 27 1 0 0 0 0 + 2 12 2 0 0 0 0 + 2 17 1 0 0 0 0 + 2 28 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 29 1 0 0 0 0 + 3 30 1 0 0 0 0 + 4 13 2 0 0 0 0 + 4 14 1 0 0 0 0 + 4 31 1 0 0 0 0 + 5 24 2 0 0 0 0 + 6 15 2 0 0 0 0 + 6 23 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 13 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 10 1 0 0 0 0 + 8 20 1 0 0 0 0 + 8 22 2 0 0 0 0 + 9 14 2 0 0 0 0 + 9 26 1 0 0 0 0 + 9 34 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 17 1 0 0 0 0 + 10 35 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 36 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 16 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 25 1 0 0 0 0 + 15 38 1 0 0 0 0 + 17 23 2 0 0 0 0 + 18 26 2 0 0 0 0 + 18 39 1 0 0 0 0 + 19 21 1 0 0 0 0 + 19 40 1 0 0 0 0 + 19 41 1 0 0 0 0 + 19 42 1 0 0 0 0 + 20 23 1 0 0 0 0 + 20 43 1 0 0 0 0 + 26 44 1 0 0 0 0 +M END +> +COCC(NC(=O)CC1C(=O)NC=2C=CC(F)=CC12)C=3C=CC=C(Br)C3 + +> +Mpro-x10862_0A + +> +BAR-COM-0f94fc3d-3 + +$$$$ +VLA-UNK-82501c2c-1 + -OEChem-03302316413D + + 33 35 0 0 0 0 0 0 0999 V2000 + 14.0630 -1.7280 21.5800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7210 -0.9740 22.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9150 0.0410 23.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5060 0.5490 23.7340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4400 -1.3640 22.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3350 -0.7250 22.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5480 0.2880 23.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8260 0.6720 23.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9370 -1.1100 22.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2900 -0.1610 21.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7160 0.9690 20.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2100 -0.6660 20.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3800 -0.0410 19.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2610 0.7200 20.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8390 0.7980 21.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7390 1.5370 21.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0130 2.2220 20.7930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3960 2.1710 19.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5080 1.4330 19.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9110 1.3320 17.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9300 0.6130 17.3020 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6340 -0.0530 18.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2972 -2.1713 21.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7004 0.7851 23.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9722 1.4660 24.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9830 -2.1078 21.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3031 -1.1496 23.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9668 -1.6055 20.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3832 0.2767 22.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4317 1.5735 22.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8223 2.7286 18.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3456 1.8816 16.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4666 -0.6476 17.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 8 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 9 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 26 1 0 0 0 0 + 9 27 1 0 0 0 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9.2640 -0.9050 22.8160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.7420 -0.6090 22.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1460 0.3720 23.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4940 0.7210 23.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4300 0.1090 23.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6970 -1.2590 22.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0220 -0.8780 22.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1830 -1.6000 21.2140 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6500 -0.0470 21.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1410 1.0310 21.3630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5380 -0.5720 21.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7900 -0.0550 20.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6320 0.7420 20.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1160 0.9630 21.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0020 1.7310 21.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3540 2.3230 20.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8110 2.1420 19.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9550 1.3410 19.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4590 1.0930 17.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5190 0.3380 17.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1570 -0.2110 18.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2968 4.1216 25.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6834 2.2390 25.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6273 2.1511 23.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9923 0.5478 26.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2076 0.0125 24.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2355 0.8051 26.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5567 1.3570 23.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3547 2.0883 24.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3414 0.5807 25.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9134 -1.2723 24.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4547 -0.7840 23.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1329 -1.9673 22.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8111 1.4818 24.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4686 0.4014 23.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4034 -2.0545 21.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2066 -1.4297 21.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6103 0.5180 22.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6223 1.8784 22.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4796 2.9329 20.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2972 2.6127 18.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9478 1.5476 17.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0226 -0.8216 18.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 32 1 0 0 0 0 + 4 33 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 34 1 0 0 0 0 + 5 35 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 36 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 37 1 0 0 0 0 + 8 12 1 0 0 0 0 + 8 38 1 0 0 0 0 + 8 39 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 40 1 0 0 0 0 + 9 41 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 18 1 0 0 0 0 + 10 42 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 15 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 43 1 0 0 0 0 + 14 16 1 0 0 0 0 + 14 44 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 45 1 0 0 0 0 + 16 17 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 46 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 30 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 47 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 48 1 0 0 0 0 + 25 26 2 0 0 0 0 + 25 49 1 0 0 0 0 + 26 27 1 0 0 0 0 + 26 50 1 0 0 0 0 + 27 28 2 0 0 0 0 + 28 29 1 0 0 0 0 + 28 51 1 0 0 0 0 + 29 30 2 0 0 0 0 + 30 52 1 0 0 0 0 +M CHG 1 7 1 +M END +> +ClC=1C=CC=2CN(CC(C(=O)NC=3C=NC=C4C=CC=CC34)C2C1)C5CCNC5=O + +> +Mpro-P2206_0A + +> +EDJ-MED-12c4873b-5 + +$$$$ +BEN-DND-031a96cc-8 + -OEChem-03302316413D + + 29 30 0 0 0 0 0 0 0999 V2000 + 9.3050 1.0200 21.0400 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7830 0.0150 21.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3330 -0.2460 21.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6840 0.2230 20.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2550 -0.0060 18.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7310 0.4380 17.7060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5930 1.1390 17.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9450 1.4150 18.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5000 0.9470 20.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6430 -0.8360 22.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4740 -0.9060 22.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8170 -0.7820 22.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7940 -1.6690 22.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1310 -1.3500 22.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4970 -0.1650 22.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5320 0.6910 23.4120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1900 0.3880 23.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1724 -0.5741 18.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1598 1.5074 16.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0265 1.9831 18.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0147 1.1433 21.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5793 -0.9872 22.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1452 -1.1649 23.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9967 -1.7502 22.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5128 -2.6072 21.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8919 -2.0329 21.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5416 0.0894 23.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8208 1.6053 23.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4347 1.0593 23.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 10 2 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 18 1 0 0 0 0 + 6 7 2 0 0 0 0 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21.7090 -20.6840 24.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.2880 -22.0960 23.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.3220 -23.1910 24.7040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.4920 -25.6180 24.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.7110 -24.2260 23.9870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 20.3410 -23.7540 22.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 20.6790 -22.5250 22.6590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 22.9591 -20.8644 22.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.7515 -20.6115 23.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.9513 -17.0674 23.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.4919 -18.2601 24.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.9325 -18.5542 23.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0213 -18.4497 22.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.4620 -18.7437 21.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.8934 -20.5115 25.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.8983 -20.0246 23.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.7282 -23.2288 25.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.8676 -25.6269 25.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.9841 -26.1754 23.6191 H 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 + 6.6010 0.5590 28.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3810 -0.5420 28.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5180 -1.5570 28.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8560 -1.4700 26.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1300 -3.2000 25.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7130 -3.8060 23.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7220 -4.6750 23.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3850 -5.2360 21.9060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9310 -4.1520 21.0790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9520 -3.3320 25.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6910 -4.6630 19.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9888 -2.7984 25.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1470 -1.1785 25.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3436 1.5353 27.2715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2011 -2.4760 21.1098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7584 -3.8789 22.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9732 -2.0929 23.5485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3940 -2.0574 22.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8634 -2.8843 17.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0863 -1.9251 19.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3373 -3.1126 18.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4975 1.3441 29.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8867 -0.6144 29.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1403 -2.4127 28.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5664 -4.4382 24.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3840 -5.5033 23.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8566 -4.0642 22.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2018 -5.9084 22.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6432 -5.7994 21.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 12 1 0 0 0 0 + 1 13 1 0 0 0 0 + 1 20 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 4 2 0 0 0 0 + 2 12 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 9 1 0 0 0 0 + 4 22 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 17 1 0 0 0 0 + 5 23 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 14 1 0 0 0 0 + 6 25 1 0 0 0 0 + 6 26 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 17 1 0 0 0 0 + 7 19 2 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 32 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 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17.9180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8590 2.2180 20.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1720 -1.1700 22.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5010 -0.8840 22.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6360 0.2750 18.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6940 1.0010 24.8000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4880 -0.0100 21.3590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5840 0.3240 23.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7150 -1.6470 21.4650 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5547 -0.5797 21.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5508 2.0217 22.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8373 2.5879 21.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9365 0.2002 23.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2158 1.2467 25.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5106 -1.8223 22.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7919 -0.0986 23.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8323 -0.9394 24.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3254 1.8217 23.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6938 1.4750 25.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9911 0.1007 20.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 + 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+$$$$ +EDJ-MED-3c65e9ce-4 + -OEChem-03302316413D + + 40 41 0 0 0 0 0 0 0999 V2000 + 8.9660 0.5410 20.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1820 -0.1750 21.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5540 -0.7590 22.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9860 -0.6590 23.0030 N 0 3 0 0 0 0 0 0 0 0 0 0 + 10.2890 -0.8310 24.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7910 -0.7140 24.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7180 -1.6540 22.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2200 -1.5410 22.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5840 -1.7060 23.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0770 -1.5990 24.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9380 -0.4820 20.9760 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3090 0.1020 19.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1470 0.8650 20.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5070 1.0340 21.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6140 1.4950 18.9120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2390 1.3510 17.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3450 0.6210 17.4970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8620 0.0090 18.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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0.6740 18.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3780 0.6650 19.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2170 0.2250 20.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7560 0.2470 22.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4380 -0.6360 22.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8200 -1.6950 23.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2310 -3.0210 23.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8070 -3.9620 24.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0930 -5.3220 24.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4530 -5.6830 25.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7670 -4.6740 26.2120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9730 -3.5630 25.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5220 -2.2560 25.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9460 -1.3390 24.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2124 -1.4896 21.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8698 -0.4712 18.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1600 1.0074 17.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3758 0.9975 19.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7305 0.6418 22.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7756 -0.7747 22.5240 H 0 0 0 0 0 0 0 0 0 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21.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8076 -4.2521 27.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0232 -4.2224 28.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8985 -5.7908 28.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8204 -6.2930 27.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8690 -7.3336 26.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5151 -7.1070 24.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1087 -2.7649 18.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6471 -1.8024 19.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6077 -3.2211 18.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 9 1 0 0 0 0 + 1 10 1 0 0 0 0 + 1 16 1 0 0 0 0 + 2 3 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 21 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 22 1 0 0 0 0 + 8 12 2 0 0 0 0 + 8 15 1 0 0 0 0 + 9 13 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 2 0 0 0 0 + 11 23 1 0 0 0 0 + 11 24 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 13 1 0 0 0 0 +M END +> +COc1cccc2sc(NC(=O)C)nc12 + +> +Mpro-x1348_0A + +> 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23.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0170 0.1690 21.4670 C 0 0 2 0 0 0 0 0 0 0 0 0 + 6.3650 0.3060 20.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9860 -0.1460 18.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5820 0.1630 17.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4960 0.9350 17.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7870 1.4140 18.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2310 1.0850 19.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1090 1.2340 21.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0110 1.3720 20.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9660 1.9960 22.7520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9280 3.0370 23.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2850 2.4460 23.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3880 3.4770 23.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1540 3.7520 22.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1280 4.7180 22.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8260 5.0150 21.3630 F 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4030 5.4210 23.6300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6440 5.1430 24.7560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6460 4.1800 24.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 0 0 0 0 0 0 0 0 0 0 0 + 4.6915 1.4368 20.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1765 1.8499 23.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0610 3.6985 22.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5381 3.6193 23.9409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1920 1.9738 24.4681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5595 1.6849 22.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9857 3.2144 21.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1841 6.1665 23.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8308 5.6799 25.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0631 3.9744 25.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 2 0 0 0 0 + 4 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 38 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 39 1 0 0 0 0 + 7 40 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 19 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 12 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 41 1 0 0 0 0 + 11 14 2 0 0 0 0 + 11 42 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 43 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 44 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 45 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-27.9140 19.6010 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 24.5820 -27.1740 18.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.7760 -27.7260 16.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 24.1930 -27.1340 15.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.8120 -26.0440 18.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.2260 -25.4310 17.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4490 -24.2300 17.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.9460 -23.2410 17.9620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.2880 -22.1590 17.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 23.4320 -25.9890 16.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 22.8280 -25.1890 15.1000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 22.2440 -24.1130 15.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5950 -23.0260 15.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.1280 -22.0280 16.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 20.4960 -20.7850 15.4210 C 0 0 1 0 0 0 0 0 0 0 0 0 + 19.7540 -19.9670 16.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.5790 -20.0260 14.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 21.6150 -20.0350 13.4760 O 0 0 0 0 0 0 0 0 0 0 0 0 + 22.4710 -19.4220 15.4370 O 0 5 0 0 0 0 0 0 0 0 0 0 + 25.3793 -28.6145 16.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 + 24.3288 -27.5571 14.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 23.6673 -25.6435 19.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.0677 -23.3170 19.0324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.8877 -21.3959 18.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 22.8156 -25.3611 14.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 21.4545 -22.9538 14.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.7596 -21.1193 14.6754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 19.3134 -19.0797 15.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 18.9552 -20.5780 16.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 20.4549 -19.6497 17.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 10 2 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 10 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 12 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 14 2 0 0 0 0 + 9 24 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 25 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 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8.8490 -2.3270 23.0040 N 0 3 0 0 0 0 0 0 0 0 0 0 + 10.9950 -0.3250 24.8170 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9648 -3.1546 17.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9079 -1.5193 18.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3685 -2.5457 18.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1449 -2.5788 22.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1936 -4.1795 21.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9075 -0.8482 20.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1307 -0.6671 21.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6409 -2.2823 21.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5799 -0.6967 21.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5899 -3.4970 22.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9907 -3.0444 24.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4718 -0.9714 22.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9046 -2.1628 22.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8502 -1.1935 21.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8797 -0.4146 23.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0544 0.4941 22.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9322 0.9218 24.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7794 1.4649 23.5963 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8622 -4.0149 23.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6341 -4.2404 22.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3636 -1.7218 23.6350 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 6 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 13 1 0 0 0 0 + 5 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 15 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 15 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 36 1 0 0 0 0 +M CHG 1 14 1 +M END +> +CC(=O)N1CCN(Cc2cccs2)CC1 + +> +Mpro-x1418_0A + +> +LON-WEI-8f408cad-5 + +$$$$ +LON-WEI-b8d98729-23 + -OEChem-03302316413D + + 58 59 0 1 0 0 0 0 0999 V2000 + 9.2900 1.5740 20.9480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3430 1.3200 21.6850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1080 1.9240 22.8610 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9300 2.9860 23.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4100 2.8320 23.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4270 4.3370 23.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7300 2.8720 24.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3200 0.2360 21.3090 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.6960 -1.1520 21.6740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8510 -1.4100 22.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1940 -0.9900 22.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8190 -1.3440 23.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2540 -1.1170 23.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7840 -2.3560 24.5550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3230 0.0850 24.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1210 -0.8520 22.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9850 -1.9650 24.2640 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6970 -2.0230 23.6790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8810 -2.2670 21.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6720 -2.1240 21.4750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5130 -3.6060 21.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1390 -4.1360 19.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7200 0.4560 19.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5750 1.2240 19.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0740 1.4670 18.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7380 0.9230 17.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8340 0.1620 17.5390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3010 -0.0540 18.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2958 1.6276 23.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9793 3.6380 23.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7670 1.8583 23.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5525 2.8882 22.0747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0253 5.1389 23.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5204 4.3885 21.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3714 4.4598 23.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3246 3.6448 25.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6655 3.0113 25.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0550 1.8772 25.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4769 0.4537 21.9811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6125 -0.4995 21.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8276 -2.1854 24.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1698 -2.5470 25.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7349 -3.2256 23.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3662 0.2517 25.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9456 0.9794 24.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7065 -0.1117 25.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1631 -0.6877 22.9024 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0725 -1.7193 21.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7497 0.0413 22.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6069 -3.5011 21.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1767 -4.3114 21.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6164 -5.1152 19.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0462 -4.2483 19.8131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4763 -3.4381 19.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0741 1.6327 20.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1866 2.0666 18.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3553 1.1206 16.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1859 -0.6638 18.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 8 1 0 0 0 0 + 3 4 1 0 0 0 0 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+CCC(=O)N(C(C(=O)NC(C)(C)C)C1=CN=CC=C1)C1=NOC(=C1)C(C)(C)C + +> +Mpro-x2540_0A + +> +LON-WEI-b8d98729-23 + +$$$$ +ALV-UNI-7ff1a6f9-47 + -OEChem-03302316413D + + 38 40 0 0 0 0 0 0 0999 V2000 + 11.4780 3.4010 24.4110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4780 3.8120 23.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9040 3.1620 22.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3810 1.8640 22.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6900 1.6120 21.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2450 0.3610 20.8690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4490 -0.6730 21.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6180 0.8970 23.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1360 -0.3830 22.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3760 -1.2380 23.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9180 -2.5880 23.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1440 5.1210 22.8930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3660 6.3190 23.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7370 6.9750 24.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0470 8.1270 24.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9510 8.6020 24.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5830 7.8920 23.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2760 6.7860 22.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4160 8.8270 26.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7380 9.9500 26.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6700 10.4190 25.7890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2750 9.7680 24.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8435 3.6815 21.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6936 0.1474 19.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0867 -1.6698 21.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1566 1.1394 24.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1866 -3.1396 24.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8251 -2.5956 23.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3896 -3.0678 23.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1499 5.1440 23.3375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2258 5.1801 21.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5729 6.6039 25.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7420 8.2301 22.4679 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9716 6.2610 21.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2394 8.4693 26.7593 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0366 10.4781 27.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1448 11.3082 26.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4399 10.1463 24.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 27 1 0 0 0 0 + 11 28 1 0 0 0 0 + 11 29 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 32 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 22 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 33 1 0 0 0 0 + 18 34 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 35 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 36 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 37 1 0 0 0 0 + 22 38 1 0 0 0 0 +M END +> +COC=1C=CN=C(NC(=O)CC=2C=CC=3C=CC=CC3C2)C1 + +> +Mpro-x2581_0A + +> +ALV-UNI-7ff1a6f9-47 + +$$$$ +EDJ-MED-e4b030d8-11 + -OEChem-03302316413D + + 42 45 0 1 0 0 0 0 0999 V2000 + 9.1720 1.2840 21.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6720 0.2590 21.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2930 -0.4590 22.6850 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.7950 -0.3150 22.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6680 -1.0980 22.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0260 -0.8500 22.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0670 -1.6630 20.9720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5590 0.1180 22.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7120 0.8890 23.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3430 0.6720 23.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5740 1.4480 24.4820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1490 1.4550 24.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5890 0.0860 23.9510 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.7320 -0.8670 25.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5500 -0.3180 20.9960 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7660 0.1160 19.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5940 0.8910 20.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1100 1.1750 21.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0080 1.9610 21.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3310 2.4980 20.5720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7530 2.2480 19.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8920 1.4400 19.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3910 1.1680 17.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4720 0.4410 17.5190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1260 -0.0690 18.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0557 -1.5299 22.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2829 -1.8972 21.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6271 0.2724 22.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1132 1.6543 24.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6674 1.8179 25.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9158 2.1381 23.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5181 0.1946 23.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3184 -1.8507 24.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7960 -0.9744 25.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1847 -0.4614 26.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2404 -1.1481 21.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6206 0.7635 22.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6604 2.1664 22.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4628 3.1190 20.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2133 2.6702 18.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8567 1.5792 16.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0002 -0.6703 18.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 25 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 22 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 37 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 38 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 39 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 40 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 23 41 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 42 1 0 0 0 0 +M END +> +C[C@H]1COC=2C=CC(Cl)=CC2[C@@H]1C(=O)NC=3C=NC=C4C=CC=CC34 + +> 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5.8710 1.0360 18.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3630 1.4500 19.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9670 0.9960 20.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9439 -1.3910 23.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7065 -2.3470 21.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8828 -1.1973 21.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3848 0.5411 23.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7358 1.0663 24.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5553 -0.0718 24.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6109 -3.8161 23.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3529 -3.8782 22.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9803 -3.3726 25.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2546 -3.1773 25.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9200 -5.3696 25.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0911 -5.6407 24.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6788 -6.6351 26.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8034 -5.3122 25.9072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5151 -5.0140 27.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3314 0.1079 22.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3190 -0.9147 18.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3985 1.3970 17.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5124 2.1140 19.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6033 1.3156 21.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 10 1 0 0 0 0 + 3 21 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 25 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 13 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 36 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 2 0 0 0 0 + 18 19 1 0 0 0 0 + 18 38 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 39 1 0 0 0 0 + 20 40 1 0 0 0 0 +M CHG 1 12 1 +M END +> +CNCCC(C(=O)NC=1C=CC=NC1)C=2C=CC=CC2 + +> +Mpro-x10421_0A + +> +ADA-UNI-f8e79267-5 + +$$$$ +PET-UNK-8df914d1-2 + -OEChem-03302316413D + + 32 34 0 0 0 0 0 0 0999 V2000 + 9.1340 1.0070 21.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7340 -0.0810 21.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3260 -0.7480 23.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8050 -0.4590 23.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2560 0.5250 24.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5890 0.9040 24.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4980 0.2990 23.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7270 -1.1000 22.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0530 -0.7110 22.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1960 -1.5380 21.3470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7040 -0.7610 21.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0660 -0.3280 20.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9280 0.4570 20.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6320 0.7610 18.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5150 0.1970 17.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3940 -0.4730 18.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1720 0.9450 21.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1250 1.7590 20.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7990 2.1020 19.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5250 1.6080 18.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8028 -0.3765 23.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1830 -1.8355 22.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5586 1.0009 24.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9212 1.6736 24.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5319 0.6108 23.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4074 -1.8969 21.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3919 -1.6106 21.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2394 -1.0432 18.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4166 0.6775 22.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5342 2.1499 21.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9663 2.7619 19.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2586 1.8600 17.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 6.8220 -0.1990 17.9330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4840 -0.4770 19.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7620 -0.2570 23.0490 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.2720 -0.0820 23.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0600 -0.9240 22.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3910 -0.6240 22.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2600 -1.5070 20.8060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1710 0.2480 24.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4950 1.6800 24.4930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0580 1.9450 24.8760 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3380 3.3340 24.6630 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2980 1.3850 26.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9100 0.9860 23.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2570 1.2600 23.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0010 0.4510 22.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6347 -1.0253 22.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7812 0.8192 22.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2973 2.4132 21.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5331 1.1496 21.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0458 2.6588 22.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8086 3.1554 20.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5152 3.7039 20.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1801 1.3105 19.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0600 2.6703 18.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2214 0.8299 17.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3373 -1.1363 19.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5629 -1.3378 23.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6288 -1.8129 21.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0797 0.1099 24.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6105 -0.3070 25.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0337 2.3280 23.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7202 2.1006 23.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.0463 0.6586 22.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 27 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 28 1 0 0 0 0 + 6 29 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 30 1 0 0 0 0 + 7 31 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 32 1 0 0 0 0 + 8 33 1 0 0 0 0 + 9 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0 0 0 0 0 + 4.3020 1.6730 21.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9150 2.0300 19.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6320 1.5960 18.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7450 0.7860 18.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6390 0.2270 18.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5350 -0.4230 18.6950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2550 0.2130 23.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1060 -1.0040 23.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2010 -1.0810 24.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1130 -2.2330 25.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9080 -2.1000 23.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8100 -3.2570 24.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9190 -3.3210 25.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8030 -4.4280 26.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6110 -5.5650 25.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8250 1.3600 23.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2690 1.6270 23.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6520 2.8470 22.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9490 3.0160 22.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4350 4.5680 21.7480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8770 2.0010 22.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5060 0.8020 23.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2150 0.6200 23.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9130 -1.4510 20.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6249 -1.3541 21.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7319 0.6103 22.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7229 2.0183 21.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0445 2.6535 19.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3327 1.8806 17.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5652 -0.2376 25.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4209 -2.2851 26.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6099 -2.0465 22.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4253 -4.1109 23.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4084 -6.3657 26.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3740 -5.9210 24.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6733 -5.2841 25.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2346 2.2550 23.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7589 1.1623 24.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9406 3.6559 22.7411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8741 2.1384 22.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2271 0.0029 23.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9420 -0.3175 23.9485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 30 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 12 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 32 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 33 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 34 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 35 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 22 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 17 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 19 2 0 0 0 0 + 16 37 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 38 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 39 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 21 40 1 0 0 0 0 + 21 41 1 0 0 0 0 + 21 42 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 29 1 0 0 0 0 + 24 25 1 0 0 0 0 + 24 45 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 27 46 1 0 0 0 0 + 28 29 2 0 0 0 0 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0 + 5.4900 1.2730 17.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9250 1.4450 19.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5460 0.8570 20.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3903 -0.0300 23.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8344 1.0096 25.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4071 0.7358 24.7761 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0621 -1.6316 21.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8289 -1.6710 22.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5636 -0.1698 23.6881 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0613 -1.1963 21.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0856 -0.5856 18.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0049 1.7349 16.9768 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0218 2.0239 19.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1294 0.9666 21.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 7 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 20 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 21 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 22 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 23 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 25 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 26 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 17 1 0 0 0 0 + 16 27 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 28 1 0 0 0 0 + 18 29 1 0 0 0 0 +M END +> +O=C(CC=1C=CC=C(C#N)C1)NC=2C=CC=NC2 + +> +Mpro-x2600_0A + +> +ANN-UNI-26382800-5 + +$$$$ +AAR-POS-d2a4d1df-11 + -OEChem-03302316413D + + 27 28 0 0 0 0 0 0 0999 V2000 + 8.7390 -0.2790 21.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6660 -0.5430 22.8360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7070 0.2840 23.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9150 0.7890 24.3530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0720 0.4730 23.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0220 -0.3540 22.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8080 -0.8600 22.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7490 -0.0030 19.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5470 0.6240 20.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9190 1.2890 19.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5090 1.2610 17.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2890 0.0280 18.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3770 -1.0150 22.4320 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4290 -0.6970 20.9370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6560 0.6620 17.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2940 0.6380 20.8600 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8001 0.5314 24.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9645 1.4309 25.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0199 0.8759 23.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9278 -0.6022 22.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7518 -1.4943 21.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1183 0.5957 21.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9913 1.8175 19.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0089 1.7461 17.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2259 -0.4680 18.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9441 -1.8074 22.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9882 -1.4776 21.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 13 1 0 0 0 0 + 1 14 1 0 0 0 0 + 1 16 2 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 19 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 20 1 0 0 0 0 + 7 21 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 12 1 0 0 0 0 + 8 14 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 22 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 23 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 24 1 0 0 0 0 + 12 15 2 0 0 0 0 + 12 25 1 0 0 0 0 + 13 26 1 0 0 0 0 + 14 27 1 0 0 0 0 +M END +> +O=C(NC=1C=CC=CC1)NC=2C=CC=NC2 + +> +Mpro-x0434_0A + +> +AAR-POS-d2a4d1df-11 + +$$$$ +ALP-POS-c0c213c9-1 + -OEChem-03302316413D + + 63 67 0 0 0 0 0 0 0999 V2000 + 9.3990 1.0720 21.2000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0960 0.0340 21.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1970 -1.0010 21.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3780 -0.4030 20.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8070 -0.4030 18.7780 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9540 0.2640 18.0500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2130 0.2910 20.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9490 0.7170 18.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8340 1.5080 18.6160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0020 1.8570 19.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3840 0.6210 21.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2730 1.4100 20.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3380 1.8000 21.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5090 1.3930 23.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5640 -0.2770 23.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6660 0.5200 23.5640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9310 -0.2790 23.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3950 -0.9120 22.6660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3500 -1.8430 22.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8840 -2.1640 24.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4310 -1.4730 25.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4460 -0.5100 25.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0960 -1.3710 23.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7140 -2.6200 23.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2500 -3.6680 24.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1680 -3.5050 25.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5730 -2.2520 25.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0230 -1.1940 24.6940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6090 -4.6780 26.1620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0820 -4.7680 26.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5780 -5.9890 26.8380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0340 -5.9620 28.2460 N 0 3 0 0 0 0 0 0 0 0 0 0 + 7.5120 -5.9140 28.3390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0530 -4.6850 27.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8277 -1.7807 20.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5413 -1.4538 21.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6205 1.8446 17.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1383 2.4792 19.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5934 0.2780 22.2355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6801 1.7850 23.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5166 0.2944 23.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4623 1.7860 23.6232 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8768 1.3474 22.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3559 0.9276 24.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7200 -2.3686 21.9781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6345 -2.9344 24.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8414 -1.6802 26.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0859 0.0491 25.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5554 -2.7696 23.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7381 -4.6295 24.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7444 -2.1011 26.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5431 -0.2295 24.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0077 -5.5938 25.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6450 -3.8634 26.5361 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7754 -4.8399 25.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4783 -5.9989 26.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9634 -6.8968 26.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6540 -5.1532 28.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7061 -6.7853 28.7093 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8066 -5.8778 29.3982 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9331 -6.8165 27.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1520 -4.6940 27.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6726 -3.7811 28.1263 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 15 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 35 1 0 0 0 0 + 3 36 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 7 1 0 0 0 0 + 5 6 2 0 0 0 0 + 6 8 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 11 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 37 1 0 0 0 0 + 10 12 1 0 0 0 0 + 10 38 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 39 1 0 0 0 0 + 12 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 14 40 1 0 0 0 0 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36 36 0 1 0 0 0 0 0999 V2000 + 9.7080 0.9780 21.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1890 -0.0170 21.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7440 -0.6700 22.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9270 -1.6020 22.5230 C 0 0 2 0 0 0 0 0 0 0 0 0 + 11.0360 -2.6510 23.6270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2460 -0.7940 22.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4320 -1.6580 21.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5990 0.0620 23.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0690 -0.5870 21.0830 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2360 -0.0400 20.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0150 0.5810 20.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6190 0.8060 21.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2070 1.0410 19.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6350 0.9160 18.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7990 0.3560 17.7390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5750 -0.1160 18.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0786 0.1188 23.4978 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9432 -1.2564 23.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7163 -2.1290 21.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8861 -3.3171 23.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1917 -2.1505 24.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1085 -3.2412 23.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0592 -0.1039 21.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3221 -1.0241 21.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6226 -2.4055 22.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2089 -2.1696 20.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5334 0.6075 23.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7881 0.7807 23.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7308 -0.5826 24.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8022 -1.4704 21.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3689 1.4428 22.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6372 1.3008 21.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5615 -0.1615 22.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2507 1.4932 19.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9941 1.2914 17.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5129 -0.5802 18.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 18 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 19 1 0 0 0 0 + 5 20 1 0 0 0 0 + 5 21 1 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 7 25 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 27 1 0 0 0 0 + 8 28 1 0 0 0 0 + 8 29 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 16 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 13 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 12 33 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 34 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 16 2 0 0 0 0 + 16 36 1 0 0 0 0 +M END +> +CC(C)C(C)CC(=O)NC=1C=NC=CC1C + +> +Mpro-x10474_0A + +> +MAT-POS-590ac91e-11 + +$$$$ +AAR-POS-d2a4d1df-29 + -OEChem-03302316413D + + 30 31 0 0 0 0 0 0 0999 V2000 + 7.0550 -2.9940 21.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5290 -2.6020 18.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9750 -4.1890 19.5540 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8020 -3.3240 19.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3680 0.4490 26.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3970 -3.7270 22.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3700 -4.0860 23.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7770 -2.2180 22.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8730 -1.8600 21.5600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4610 -2.1720 24.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3070 -1.3780 25.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9370 -1.6670 26.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6280 -0.4990 27.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0100 -2.8680 23.7910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2600 -2.2420 25.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5550 -0.0790 25.3180 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1823 -2.9889 17.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3191 -1.5239 18.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6117 -2.7707 18.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7509 1.4589 26.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5978 -3.0993 22.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9613 -4.6516 21.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8294 -4.5784 24.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1366 -4.7686 22.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5631 -2.9035 22.3755 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2390 -1.3009 23.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4981 -1.5198 20.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2030 -1.0453 21.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9168 -2.6116 27.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2370 -0.3761 28.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 6 1 0 0 0 0 + 1 9 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 17 1 0 0 0 0 + 2 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 13 2 0 0 0 0 + 5 16 1 0 0 0 0 + 5 20 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 21 1 0 0 0 0 + 6 22 1 0 0 0 0 + 7 14 1 0 0 0 0 + 7 23 1 0 0 0 0 + 7 24 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 14 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 14 1 0 0 0 0 + 10 15 2 0 0 0 0 + 11 12 2 0 0 0 0 + 11 16 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 29 1 0 0 0 0 + 13 30 1 0 0 0 0 +M END +> +CC(=O)N1CCN(CC1)C(=O)c1ccco1 + +> +Mpro-x0736_0A + +> +AAR-POS-d2a4d1df-29 + +$$$$ +NIR-THE-c331be7a-2 + -OEChem-03302316413D + + 37 39 0 1 0 0 0 0 0999 V2000 + 7.2080 -2.9360 21.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8430 -3.2910 20.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8150 -3.2930 23.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4390 -0.8800 22.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1480 -1.8590 21.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7140 0.3590 24.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6990 -4.1020 23.5140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4970 -0.3030 24.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2250 -1.2410 23.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7130 -4.9460 25.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2050 -1.5280 22.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6220 -3.5940 22.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5060 -1.3020 21.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8230 -3.7320 24.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6080 -5.7390 25.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3790 -2.4550 19.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3760 -1.6250 20.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0870 -4.2240 19.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6810 0.0840 23.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8560 -1.9100 23.1190 C 0 0 2 0 0 0 0 0 0 0 0 0 + 7.6060 -5.3260 24.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9313 -1.8529 20.9827 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5870 -0.9137 21.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9074 1.0911 24.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7509 -0.0879 24.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4945 -5.2698 25.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0089 -2.2556 21.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9948 -2.8705 23.1315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0027 -4.4407 22.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6983 -3.1185 24.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5198 -6.6839 25.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9788 -2.8362 18.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0699 -1.4079 19.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4773 -2.5142 18.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6212 0.6153 23.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2281 -1.2938 23.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7467 -5.9590 24.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 5 1 0 0 0 0 + 1 12 1 0 0 0 0 + 2 16 1 0 0 0 0 + 2 18 2 0 0 0 0 + 3 7 2 0 0 0 0 + 3 14 1 0 0 0 0 + 3 20 1 0 0 0 0 + 4 11 1 0 0 0 0 + 4 13 1 0 0 0 0 + 4 19 2 0 0 0 0 + 5 20 1 0 0 0 0 + 5 22 1 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 6.0591 -7.2661 22.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1935 -7.1761 22.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3350 -8.3669 23.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9967 -5.3337 24.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5995 -4.2379 24.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 13 1 0 0 0 0 + 1 14 2 0 0 0 0 + 2 18 1 0 0 0 0 + 2 19 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 8 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 21 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 22 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 23 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 24 1 0 0 0 0 + 8 25 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 13 1 0 0 0 0 + 9 26 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 11 17 1 0 0 0 0 + 11 29 1 0 0 0 0 + 11 30 1 0 0 0 0 + 12 17 1 0 0 0 0 + 12 31 1 0 0 0 0 + 12 32 1 0 0 0 0 + 15 17 2 0 0 0 0 + 16 17 2 0 0 0 0 +M END +> +CC(=O)N(C1CS(=O)(=O)C=C1)c2ccccc2 + +> +Mpro-x1311_0A + +> +AAR-POS-0daf6b7e-1 + +$$$$ +JAN-GHE-83b26c96-10 + -OEChem-03302316413D + + 40 41 0 1 0 0 0 0 0999 V2000 + 14.0370 -1.4210 21.1730 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9080 -0.6030 22.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3740 0.3610 23.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4850 0.9370 23.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1500 0.5630 23.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5740 -0.9700 22.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6750 -0.3710 23.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1740 -0.5930 22.9170 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.7180 -1.9780 23.2140 N 0 3 0 0 0 0 0 0 0 0 0 0 + 9.5970 -2.7370 24.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3620 -1.9850 23.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6140 0.0360 21.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1160 1.0560 21.1720 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5410 -0.5760 21.0710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7620 -0.0460 20.0160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5580 0.6300 20.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0000 0.7050 21.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9000 1.2450 19.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4370 1.1780 17.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5750 0.5320 17.6870 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2060 -0.0760 18.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4115 0.6608 23.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8335 1.6806 24.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4711 1.0031 24.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2321 -1.7165 21.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7338 0.0165 23.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6886 -2.4675 22.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1793 -3.7420 24.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5952 -2.8227 23.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6769 -2.2160 25.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0554 -3.0207 23.9683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3392 -1.4015 24.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6708 -1.5378 23.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2799 -1.4707 21.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7257 1.2044 22.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0604 1.2769 21.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8062 -0.3118 22.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9731 1.7726 19.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9121 1.6724 17.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 + 13.2120 -0.7790 21.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7500 0.1810 22.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9050 0.9490 23.5220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8540 -1.0140 21.8560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9870 -0.2460 22.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5350 0.7350 23.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7800 1.5040 24.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3350 1.3260 24.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8890 -0.0690 23.9410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4890 -0.4810 22.5900 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.8490 0.2310 21.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2790 1.3000 20.9590 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7870 -0.4210 20.8520 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9610 0.0430 19.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7280 0.6480 20.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2220 0.7390 21.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3530 -0.0020 18.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6330 0.5150 17.4500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4700 1.0940 17.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9870 1.1810 19.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8187 0.3315 22.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3093 1.7103 24.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4639 -1.7927 21.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9469 1.5621 25.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9089 2.0269 23.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2248 -0.7721 24.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7913 -0.0937 23.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3200 -1.5608 22.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5663 -1.3179 21.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9378 1.3100 22.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2462 1.2467 21.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1124 -0.2735 21.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2906 -0.4813 18.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8765 1.5162 16.9675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0386 1.6603 19.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 23 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 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19.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0366 -2.6154 19.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4068 -5.0320 19.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9142 -4.2414 21.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3656 -5.1488 20.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9254 -1.8851 24.2872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0618 -2.0177 25.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6212 -2.9315 26.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8353 -2.8649 26.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5736 -3.9392 25.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7290 -1.9639 24.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7290 -2.9374 23.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8095 -1.1521 22.8541 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6886 -0.4922 25.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7266 0.3227 24.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9015 -0.3889 25.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1681 -1.7196 21.7933 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0415 -1.6089 20.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3773 0.1528 22.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8214 1.2672 20.9250 H 0 0 0 0 0 0 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46 0 0 0 0 0 0 0999 V2000 + 5.6250 -2.8010 20.6870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3130 -1.7980 20.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1130 -0.6550 19.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1530 0.3600 20.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5100 0.5370 21.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5900 1.5300 21.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2740 2.3960 20.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8740 2.2780 19.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8260 1.2560 19.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4860 1.0830 17.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3890 0.1410 17.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6770 -0.7080 18.5670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2250 -1.6470 21.7800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0890 -0.4650 21.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5480 -0.8890 21.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7560 -1.8570 23.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8830 -3.0340 22.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4100 -2.6310 22.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0720 -2.0790 23.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1830 -1.5470 22.8820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4590 -1.7130 23.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6510 -2.4140 24.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5690 -2.9670 25.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2830 -2.8060 24.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7514 -0.1221 22.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1042 1.6405 22.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5436 3.1748 20.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6213 2.9686 18.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2380 1.7615 17.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3967 -1.4884 18.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9452 0.1934 21.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8207 0.0771 22.8358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8382 -1.3509 21.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1724 -0.0021 22.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1629 -3.5954 22.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0191 -3.6726 23.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0877 -2.1905 23.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8034 -3.5229 22.6393 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0453 -1.0083 21.9561 H 0 0 0 0 0 0 0 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0 + 24 43 1 0 0 0 0 +M END +> +O=C(N1CCN(CC1)C=2C=CC=CC2)C=3C=NC=C4C=CC=CC34 + +> +Mpro-x11812_0A + +> +MAR-UCB-f313ec4d-6 + +$$$$ +MAT-POS-50a80394-2 + -OEChem-03302316413D + + 64 69 0 1 0 0 0 0 0999 V2000 + 9.1200 7.2190 22.7600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4530 6.2980 22.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5960 5.1020 22.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2140 5.2850 23.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3680 5.2030 21.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3730 3.7860 22.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6900 3.0650 24.5340 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4600 2.5390 25.0330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4070 4.0210 25.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6900 1.8020 24.2840 N 0 0 2 0 0 0 0 0 0 0 0 0 + 9.1980 0.4250 24.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1170 1.8590 24.6340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9540 1.0550 23.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3860 0.0860 22.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2010 -0.6130 21.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5540 -0.3340 21.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5550 -1.1980 20.7170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1260 0.6130 22.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3260 1.2960 23.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8810 -0.1800 22.8680 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.4380 -1.6520 22.6030 C 0 0 1 0 0 0 0 0 0 0 0 0 + 9.4790 -2.5930 23.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8950 -2.9570 24.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2230 0.5370 21.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5720 1.5930 21.1990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1500 -0.2030 21.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0520 -1.4840 21.9930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2180 0.1690 20.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0450 0.9390 20.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6370 1.3360 21.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5040 2.0760 22.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7250 2.4700 20.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0750 2.1170 19.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2360 1.3390 19.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6450 0.9380 18.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7330 0.2230 17.8720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4830 -0.1430 18.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7387 4.4582 23.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9414 6.2414 23.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0066 4.3156 21.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2092 6.0988 21.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8139 3.0356 22.3537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3535 3.9546 22.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4510 -0.1714 25.0070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1067 0.4327 23.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4498 2.9073 24.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2552 1.4492 25.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7763 -1.3664 21.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1846 0.8192 22.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7717 2.0311 24.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1020 -2.0639 21.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9808 -2.1008 24.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9392 -3.5164 23.5502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8623 -3.6329 25.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4034 -3.4585 23.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 + 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-0.4130 22.6270 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.9650 -0.1570 22.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8480 -0.9410 21.9610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1900 -0.6170 21.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2460 -1.4710 20.8490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6950 0.4350 22.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8330 1.2080 23.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4800 0.9050 23.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7460 1.5660 24.3980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5380 0.8980 24.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6710 0.4110 23.6760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2250 -1.9440 22.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9360 -2.3380 23.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8400 -2.1700 22.8700 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0680 -2.9110 24.5950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9300 -3.4140 25.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7210 -0.3860 20.8500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8910 0.0850 19.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7050 0.8110 20.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2290 0.9700 21.4790 C 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 7.4632 -1.2613 21.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7688 0.5141 22.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7507 1.7963 22.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5047 2.8729 20.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2332 2.6262 18.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8546 1.6576 16.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0848 -0.5995 18.1942 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 30 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 31 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 32 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 33 1 0 0 0 0 + 12 34 1 0 0 0 0 + 13 35 1 0 0 0 0 + 13 36 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 37 1 0 0 0 0 + 14 38 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 17 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 39 1 0 0 0 0 + 18 40 1 0 0 0 0 + 18 41 1 0 0 0 0 + 18 42 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 43 1 0 0 0 0 + 20 21 2 0 0 0 0 + 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7.6470 -0.3440 20.3950 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6350 0.0710 19.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6510 1.0210 19.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9940 1.6800 18.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3550 1.3860 17.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2810 0.4830 17.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8820 -0.1770 18.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2190 1.3300 21.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9520 2.6480 21.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3740 2.9290 22.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0680 1.9040 23.7030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3440 0.5960 23.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9210 0.3090 22.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3450 -0.4258 23.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7172 -1.6905 22.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1157 1.0598 24.1774 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5160 1.5350 24.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1630 0.2799 23.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9811 -1.9674 21.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8579 -1.3179 20.3112 H 0 0 0 0 0 0 0 0 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0 0 3 0 0 0 0 0 0 0 0 0 + 7.4470 1.9350 25.1300 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2420 1.3880 24.6090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5920 2.1640 26.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7700 3.3030 24.3620 N 0 0 3 0 0 0 0 0 0 0 0 0 + 8.2880 4.4280 25.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5510 3.5800 22.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3220 4.4210 22.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5730 -0.4790 23.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0950 -0.7750 22.9500 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.3260 -0.3810 24.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5690 -0.0340 21.7170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1320 0.9640 21.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4180 -0.5400 21.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6790 -0.0370 20.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5430 0.7980 20.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9970 1.0110 21.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8870 1.7880 21.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2730 2.4010 20.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7640 2.2320 19.4830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9020 1.4200 19.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4140 1.1520 17.9590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4490 0.3580 17.7180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0560 -0.2100 18.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2106 -1.9344 21.6582 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3213 0.4773 23.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6851 1.5888 24.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2993 0.9131 25.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2505 2.3140 24.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4596 5.2895 24.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5571 4.7014 25.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2360 4.1370 25.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4279 4.1142 22.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4348 2.6237 22.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2048 4.5979 21.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4359 3.8939 23.0714 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4290 5.3845 23.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9684 -1.8555 22.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5635 -1.1051 25.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2495 -0.4210 23.9874 H 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 0 0 + 5.0480 1.1170 17.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9550 0.1580 17.5060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1950 -0.6650 18.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7680 -1.2100 21.8140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3230 -2.1270 22.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8360 -2.1980 22.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3040 0.1440 21.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8060 0.2080 21.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3860 1.1750 21.5000 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4510 -0.8650 22.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8260 -0.8000 22.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7250 -1.5800 22.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0740 -1.4060 22.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1930 -2.2540 21.3500 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2850 0.1020 23.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6490 0.2440 24.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5550 -0.5080 23.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1483 0.0683 22.0644 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4692 1.8170 22.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9319 3.2491 20.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1185 2.9915 18.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8437 1.7786 16.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9143 -1.4573 18.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0689 -1.7660 23.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8956 -3.1296 22.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2527 -2.6858 23.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0789 -2.7957 21.7781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9622 0.7263 21.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9082 0.5943 22.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3713 -2.3113 21.4473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5830 0.6860 24.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0085 0.9439 24.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6176 -0.3941 23.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 13 1 0 0 0 0 + 3 4 2 0 0 0 0 + 3 12 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 29 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 2 0 0 0 0 + 10 11 1 0 0 0 0 + 10 31 1 0 0 0 0 + 11 12 2 0 0 0 0 + 12 32 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 16 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 33 1 0 0 0 0 + 14 34 1 0 0 0 0 + 15 19 1 0 0 0 0 + 15 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 37 1 0 0 0 0 + 16 38 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 24 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 39 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 26 2 0 0 0 0 + 24 25 2 0 0 0 0 + 24 40 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 41 1 0 0 0 0 + 26 42 1 0 0 0 0 +M END +> +ClC=1C=CC=C(C1)N2CCN(CC2=O)C(=O)C=3C=NC=C4C=CC=CC34 + +> +Mpro-x12582_0A + +> +ERI-UCB-d6de1f3c-2 + +$$$$ +AAR-POS-d2a4d1df-37 + -OEChem-03302316413D + + 35 36 0 0 0 0 0 0 0999 V2000 + 7.0960 -3.4700 21.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0040 -2.8940 18.7600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7500 -4.6280 19.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5610 -3.7330 19.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6920 -4.9350 26.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1900 -3.8460 25.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9810 -3.2660 24.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0090 -2.3690 21.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4520 -1.5380 22.6040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1740 -3.4640 23.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7630 -4.3130 22.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9410 -3.2970 26.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2000 -3.8930 27.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7130 -4.9770 27.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9470 -5.4920 27.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1840 -2.4520 23.7220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6110 -2.7060 23.9920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2230 -0.8590 25.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9330 -1.7000 25.7240 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2700 -1.9230 25.2720 S 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4956 -3.2344 17.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7494 -1.8410 18.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0922 -2.9908 18.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6600 -5.3433 26.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9793 -2.7873 21.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1478 -1.7293 20.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1838 -0.7749 22.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5204 -1.0468 22.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2539 -2.9759 23.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9453 -4.0840 24.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0322 -5.0766 21.9814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6748 -4.8049 22.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2229 -3.5079 27.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1398 -5.4236 28.6700 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3355 -6.3380 28.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 4 1 0 0 0 0 + 1 8 1 0 0 0 0 + 1 11 1 0 0 0 0 + 2 4 1 0 0 0 0 + 2 21 1 0 0 0 0 + 2 22 1 0 0 0 0 + 2 23 1 0 0 0 0 + 3 4 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 15 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 12 1 0 0 0 0 + 7 17 3 0 0 0 0 + 8 9 1 0 0 0 0 + 8 25 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 16 1 0 0 0 0 + 9 27 1 0 0 0 0 + 9 28 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 16 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 31 1 0 0 0 0 + 11 32 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 20 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 34 1 0 0 0 0 + 15 35 1 0 0 0 0 + 16 20 1 0 0 0 0 + 18 20 2 0 0 0 0 + 19 20 2 0 0 0 0 +M END +> +CC(=O)N1CCN(CC1)S(=O)(=O)c2ccccc2C#N + +> +Mpro-x0774_0A + +> +AAR-POS-d2a4d1df-37 + +$$$$ +DAR-DIA-23aa0b97-14 + -OEChem-03302316413D + + 27 28 0 0 0 0 0 0 0999 V2000 + 5.3850 1.3130 17.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1390 -1.0430 22.3880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4670 0.5950 17.6120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0100 0.0220 23.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5070 -1.3460 22.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7750 -0.8860 22.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8640 1.3570 19.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9420 0.4400 24.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4090 -0.7340 20.9160 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6340 -0.1050 19.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1490 0.7400 20.9650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6070 -0.2730 21.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4960 0.6300 20.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4340 -0.8620 22.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0680 -0.1000 18.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6570 -0.0070 23.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1170 -1.4820 21.5400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8948 1.8871 17.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5762 -1.7803 22.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0055 0.4001 23.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3507 -2.0672 21.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9845 1.9445 19.4413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1124 1.1170 25.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0523 -1.5810 21.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1078 0.6345 21.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9364 -0.6892 18.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8318 0.3086 24.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 3 2 0 0 0 0 + 1 7 1 0 0 0 0 + 1 18 1 0 0 0 0 + 2 12 1 0 0 0 0 + 2 14 1 0 0 0 0 + 2 19 1 0 0 0 0 + 3 15 1 0 0 0 0 + 4 6 1 0 0 0 0 + 4 8 2 0 0 0 0 + 4 20 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 14 1 0 0 0 0 + 5 21 1 0 0 0 0 + 6 17 1 0 0 0 0 + 7 13 2 0 0 0 0 + 7 22 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 23 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 12 1 0 0 0 0 + 9 24 1 0 0 0 0 + 10 13 1 0 0 0 0 + 10 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1.6520 -5.4710 23.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1580 -6.6760 23.9290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8560 -7.8800 24.7990 O 0 0 0 0 0 0 0 0 0 0 0 0 + -0.8800 -5.8800 24.2620 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9087 -4.1420 22.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6113 -4.8633 18.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6380 -4.0059 19.9893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2668 -5.7497 20.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.9594 -4.5891 25.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.2537 -3.8879 23.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 + -0.7012 -8.1336 25.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.4031 -7.0257 25.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.6204 -8.6291 24.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7630 -7.9823 23.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7326 -2.6192 23.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1930 -2.7709 25.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6798 -4.6937 26.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2143 -6.3327 22.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2467 -5.7487 22.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4787 -4.7574 23.1271 H 0 0 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0 0 0 + 5.5610 0.7890 20.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0720 1.0110 21.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9790 1.8000 21.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3280 2.4220 20.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7620 2.2460 19.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8780 1.4160 19.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3380 1.1480 17.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3710 0.3640 17.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0170 -0.2040 18.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3110 -1.9743 21.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3079 0.4644 23.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5993 1.4874 24.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2489 0.8534 25.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0574 2.1718 24.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2405 4.0278 26.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8515 4.4112 25.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4554 5.8688 25.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9537 5.9735 24.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3005 3.7097 22.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8937 2.5929 22.5002 H 0 0 0 0 0 0 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0 0 0999 V2000 + 14.0530 -1.5880 21.4440 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8600 -0.8340 22.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5310 -1.2060 22.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2610 0.1140 23.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3200 0.6840 24.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9720 0.3440 24.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9880 1.0400 25.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6150 0.8320 24.5590 N 0 0 2 0 0 0 0 0 0 0 0 0 + 7.4900 1.6860 25.3080 S 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7710 1.5860 26.6990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2340 1.2690 24.7880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7560 3.1960 24.8550 N 0 0 3 0 0 0 0 0 0 0 0 0 + 8.2470 4.2860 25.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1320 5.1160 26.3280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4660 5.5350 27.6480 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4910 3.5790 23.4650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5690 -0.6020 23.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0940 -0.9250 22.9830 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.3050 -0.5750 24.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5580 -0.1270 21.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1280 0.8810 21.3660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4130 -0.6140 21.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7120 -0.1130 20.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5780 0.7360 20.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0250 1.0130 21.6110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9440 1.8390 21.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3730 2.4460 20.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8690 2.2120 19.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9710 1.3400 19.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5080 1.0330 17.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5480 0.2340 17.7210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1230 -0.3130 18.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2401 -1.9582 21.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2979 0.4098 23.4411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6350 1.4068 24.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0850 0.6320 26.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2072 2.1178 25.0499 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8320 3.8418 26.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8935 4.9471 25.1322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9649 6.0033 25.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2126 4.5131 26.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0196 4.9823 28.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7260 4.6447 23.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1179 2.9751 22.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4301 3.4044 23.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9821 -1.9994 22.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6122 -1.2256 25.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2266 -0.6951 24.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0206 -1.4207 21.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4646 0.5648 22.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5292 2.0221 22.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5294 3.1086 20.7565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4180 2.6952 18.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0407 1.4777 17.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9722 -0.9602 18.6402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 17 1 0 0 0 0 + 3 33 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 34 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 35 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 17 2 0 0 0 0 + 7 8 1 0 0 0 0 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46 0 1 0 0 0 0 0999 V2000 + 14.1400 -1.5830 21.1280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0690 -0.7000 22.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5790 0.3250 22.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7120 1.1310 23.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7150 -0.9680 22.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8270 -0.1620 22.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3490 0.8820 23.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5550 1.6700 24.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4690 0.9340 24.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5440 0.3190 23.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3270 -0.3820 22.8150 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.8460 0.1730 21.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3900 1.1280 20.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7420 -0.4320 20.9710 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9160 0.0030 19.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2440 -0.0990 18.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5550 0.4590 17.5510 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4770 1.1640 17.8640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7290 0.7290 20.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0030 1.3470 19.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8620 2.1240 19.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4520 2.2710 20.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2600 0.8840 21.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1450 1.6420 21.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7200 1.7590 23.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5620 2.5520 23.4230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6444 0.4967 22.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0935 1.9477 24.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3456 -1.7984 21.5565 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8874 0.1281 25.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8840 1.6180 25.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9036 -0.4244 24.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9169 1.1130 23.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1181 -1.4613 22.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4795 -1.2937 21.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1221 -0.6728 18.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9252 1.6282 17.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3097 2.6062 18.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5862 2.8772 21.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 + 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0 0 0 0 0 0 0 0 + 7.3440 -2.5069 23.5602 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2873 -2.2123 21.9550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0856 -0.0093 22.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4809 0.5732 22.4787 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2829 1.5929 22.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1100 2.4477 20.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0836 2.2045 18.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9458 1.3288 17.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3977 -0.2073 18.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 39 1 0 0 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3.1870 24.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2200 4.2070 25.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9960 3.2020 23.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8580 4.3810 22.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8940 -0.4810 22.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4030 -0.7330 22.8370 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.6610 -0.2690 24.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9020 -0.0110 21.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2710 1.1250 21.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9430 -0.6810 20.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0790 -0.1980 19.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8990 0.4830 20.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1150 1.1580 19.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5290 1.0730 17.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6100 0.4170 17.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3550 -0.1880 18.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4990 0.5420 21.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4020 1.2660 22.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6470 1.9490 21.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9830 1.8980 19.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1500 1.2250 23.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0110 1.9560 24.3370 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7240 2.8510 25.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0100 2.4850 23.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2850 0.7030 25.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4647 -1.9892 21.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6115 0.5874 22.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0612 1.6988 24.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5445 0.7112 25.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7123 2.2614 24.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9735 1.6050 23.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1946 1.2158 25.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5960 1.9201 26.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5020 2.3705 23.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1847 4.1572 22.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4399 5.2065 23.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8451 4.6722 22.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2371 -1.8130 22.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5763 -0.3312 23.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9360 -0.9160 24.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8300 -1.6450 21.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9292 1.5718 17.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2407 -0.7100 18.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0684 0.0045 22.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7874 2.5245 21.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3815 2.4254 19.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3940 0.3336 23.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5034 1.1438 25.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8390 -0.0641 24.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0572 0.2426 25.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 35 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 36 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 37 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 14 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 38 1 0 0 0 0 + 7 39 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 40 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 41 1 0 0 0 0 + 9 42 1 0 0 0 0 + 10 11 2 0 0 0 0 + 10 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 43 1 0 0 0 0 + 13 44 1 0 0 0 0 + 13 45 1 0 0 0 0 + 13 46 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 17 1 0 0 0 0 + 15 47 1 0 0 0 0 + 16 48 1 0 0 0 0 + 16 49 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 19 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 50 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 25 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 29 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 51 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 52 1 0 0 0 0 + 26 27 2 0 0 0 0 + 26 53 1 0 0 0 0 + 27 28 1 0 0 0 0 + 27 30 1 0 0 0 0 + 28 29 2 0 0 0 0 + 28 54 1 0 0 0 0 + 29 55 1 0 0 0 0 + 30 31 1 0 0 0 0 + 30 56 1 0 0 0 0 + 31 32 2 0 0 0 0 + 31 33 2 0 0 0 0 + 31 34 1 0 0 0 0 + 34 57 1 0 0 0 0 + 34 58 1 0 0 0 0 + 34 59 1 0 0 0 0 +M CHG 1 8 1 +M END +> +CNC(=O)CN1CC(C(=O)NC=2C=NC=C3C=CC(NS(=O)(=O)C)=CC23)C=4C=C(Cl)C=CC4C1 + +> +Mpro-P2072_0A + +> +MAT-POS-2e8b2191-10 + +$$$$ +MAT-POS-4223bc15-18 + -OEChem-03302316413D + + 50 53 0 1 0 0 0 0 0999 V2000 + 14.0500 -1.6260 21.4380 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8240 -0.8320 22.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5000 -1.1700 22.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1950 0.1410 23.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2140 0.7860 24.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8660 0.4620 23.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8470 1.0910 24.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4780 0.8930 24.2880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4540 1.7200 24.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3980 1.3000 25.0770 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6830 3.0480 24.4770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7680 3.9580 25.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8610 3.6580 23.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5040 -0.5120 22.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0400 -0.8360 22.6710 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.2160 -0.4990 23.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5100 -0.0110 21.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0390 1.0440 21.1450 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3890 -0.5090 20.9140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6400 0.0560 19.8580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5410 0.9180 20.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1000 1.1830 21.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0610 2.0400 21.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4090 2.6740 20.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7960 2.4500 19.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8680 1.5650 19.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3180 1.2980 17.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3270 0.4880 17.4900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9620 -0.1060 18.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2365 -1.9402 21.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2358 0.3959 23.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4951 1.5535 24.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9406 0.6363 25.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0476 2.1704 24.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9578 4.9809 25.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8203 3.9346 26.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5897 3.6417 26.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0328 4.7382 23.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7268 3.2014 22.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9576 3.4939 22.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9331 -1.9066 22.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5041 -1.1649 24.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1458 -0.6283 23.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 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1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 26 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 45 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 46 1 0 0 0 0 + 24 25 2 0 0 0 0 + 24 47 1 0 0 0 0 + 25 26 1 0 0 0 0 + 25 48 1 0 0 0 0 + 26 27 2 0 0 0 0 + 27 28 1 0 0 0 0 + 27 49 1 0 0 0 0 + 28 29 2 0 0 0 0 + 29 50 1 0 0 0 0 +M END +> +CN(C)C(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1 + +> +Mpro-P1010_0A + +> +MAT-POS-4223bc15-18 + +$$$$ +TAT-ENA-80bfd3e5-37 + -OEChem-03302316413D + + 40 42 0 0 0 0 0 0 0999 V2000 + 7.1230 -7.4150 30.1980 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8010 -6.8080 29.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6860 -6.6190 28.1880 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4760 -5.9310 27.0100 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4760 -6.2200 28.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2090 -5.5220 27.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9310 -4.9980 27.5700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9430 -5.1680 28.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2130 -5.8470 29.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4750 -6.3710 29.9320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2920 -5.3900 26.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2480 -4.6360 25.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3410 -3.8390 25.2300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2540 -4.9020 24.6220 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2850 -4.2310 23.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8630 -3.0190 23.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5610 -2.2240 24.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7190 -4.7510 22.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9950 -6.0530 22.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9520 -3.8160 21.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6680 -2.7340 21.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5590 -3.8990 19.8590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8080 -4.7910 19.4880 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1230 -2.8790 18.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5932 -7.0201 28.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7134 -4.4606 26.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9551 -4.7670 28.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4362 -5.9700 30.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6823 -6.8952 30.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9616 -5.5691 24.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4036 -2.8060 24.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9377 -1.2878 23.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8561 -1.9916 25.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1365 -6.0175 22.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6383 -6.2420 21.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6760 -6.8609 22.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0002 -1.8436 21.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7509 -3.0871 17.8810 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8071 -1.8710 19.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2215 -2.9368 18.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 11 2 0 0 0 0 + 5 6 2 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 30 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 18 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 21 2 0 0 0 0 + 17 31 1 0 0 0 0 + 17 32 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 20 2 0 0 0 0 + 19 34 1 0 0 0 0 + 19 35 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 22 1 0 0 0 0 + 21 37 1 0 0 0 0 + 22 23 2 0 0 0 0 + 22 24 1 0 0 0 0 + 24 38 1 0 0 0 0 + 24 39 1 0 0 0 0 + 24 40 1 0 0 0 0 +M END +> +CC1=CC(C(=O)CCl)=C(C)N1NC(=O)C2=NNC(=O)C=3C=CC=CC23 + +> +Mpro-x11587_0A + +> +TAT-ENA-80bfd3e5-37 + +$$$$ +AAR-POS-d2a4d1df-14 + -OEChem-03302316413D + + 26 27 0 1 0 0 0 0 0999 V2000 + 9.5580 1.8200 22.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1730 1.1610 23.6340 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.8480 1.0680 23.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4560 -0.4410 23.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8250 -1.1350 23.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7470 -0.4010 23.7150 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.1740 -0.4880 23.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1800 0.4340 23.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4350 0.2230 22.8750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5520 -1.4830 22.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3490 3.0590 22.2720 N 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2250 1.3200 21.2130 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2410 -1.1710 21.8340 S 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6444 1.7316 24.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5683 1.2619 24.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3374 1.7887 23.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9563 -0.9542 24.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7952 -0.4421 22.4916 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8275 -2.1799 23.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0227 -1.1045 21.9534 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7870 -0.6842 24.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0047 1.2330 24.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3331 0.8062 23.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9327 -2.2719 21.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6116 3.4881 21.4077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6245 3.4728 23.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 1 11 1 0 0 0 0 + 1 12 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 6 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 15 1 0 0 0 0 + 3 16 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 17 1 0 0 0 0 + 4 18 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 19 1 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 7.9351 -0.6419 18.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 27 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 28 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 29 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 30 1 0 0 0 0 + 16 17 2 0 0 0 0 + 17 18 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 32 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 33 1 0 0 0 0 +M END +> +ClC=1C=CC=C(CC(=O)NC=2C=NC=C3C=NC=CC23)C1 + +> +Mpro-x11542_0A + +> +MAT-POS-bb423b95-1 + +$$$$ +EDJ-MED-a364e151-1 + -OEChem-03302316413D + + 38 40 0 0 0 0 0 0 0999 V2000 + 8.9680 0.7460 21.0440 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4720 -0.3300 21.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9630 -1.1200 22.5550 C 0 0 0 0 0 0 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22.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0168 0.4527 24.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3617 1.1208 24.8240 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1188 0.2026 23.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1655 -2.1344 21.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1780 -1.8219 20.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5830 -0.2431 21.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9842 0.8050 22.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6089 1.6462 22.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7390 2.7775 21.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5555 1.1305 20.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4745 2.8842 20.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1170 2.3658 18.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3136 3.3616 19.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8765 1.7432 17.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8337 -0.9368 18.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 11.5330 -1.3650 22.2370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7620 -0.9470 22.5090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0320 -1.7940 21.6770 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5870 -0.8640 20.7190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8430 -0.2150 19.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7010 0.5430 20.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2580 0.6580 21.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1490 1.3910 21.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4310 2.0410 20.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8290 1.9810 19.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9720 1.2320 19.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4420 1.1340 17.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5150 0.4450 17.4130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1800 -0.2130 18.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4506 -1.1064 23.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1634 -2.3035 22.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9179 0.5619 24.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2290 1.3559 24.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1128 0.3544 23.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2642 -1.7691 20.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8050 0.1592 22.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8281 1.4650 22.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5459 2.6015 21.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2679 2.5091 18.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8912 1.6540 17.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0446 -0.7868 18.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 22 1 0 0 0 0 + 3 23 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 24 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 25 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 27 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 21 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 18 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 28 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 30 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 31 1 0 0 0 0 + 18 19 2 0 0 0 0 + 19 20 1 0 0 0 0 + 19 32 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 33 1 0 0 0 0 +M END +> +ClC=1C=CC=C(CC(=O)NC=2C=NC=C3C=CC=CC23)N1 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13.1400 -0.6650 22.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2330 -1.4840 21.0390 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5220 -0.3520 21.2130 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7690 0.1260 20.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6540 0.9940 20.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1730 1.3260 21.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0870 2.1410 21.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4320 2.6770 20.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8650 2.3990 19.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9780 1.5460 19.2240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4450 1.1870 17.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4690 0.3760 17.7140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1000 -0.1330 18.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8551 0.7686 23.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0619 -0.7251 24.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8228 1.5390 25.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9035 0.1119 25.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0609 -2.2734 22.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3988 -2.4536 21.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8875 -2.8202 23.7221 H 0 0 0 0 0 0 0 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6.8510 -0.7430 24.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8260 0.2110 25.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2870 0.8170 25.6570 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9780 0.6760 25.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2000 0.1730 25.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2420 -0.7860 24.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4980 -1.2480 23.9930 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5360 -2.4710 23.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5540 -2.4190 22.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6830 -3.6760 23.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2530 -3.8340 23.3710 N 0 3 0 0 0 0 0 0 0 0 0 0 + 7.4180 -0.5750 20.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7230 0.0360 19.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5410 0.7740 20.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0000 0.9000 21.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8500 1.6030 21.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1880 2.2180 20.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6720 2.1330 19.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8580 1.4080 19.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4040 1.2680 17.8330 C 0 0 0 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 8.0082 -0.6083 18.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 16 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 14 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 10 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 9 1 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 29 1 0 0 0 0 + 10 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 30 1 0 0 0 0 + 12 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 13 33 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 34 1 0 0 0 0 + 14 35 1 0 0 0 0 + 15 36 1 0 0 0 0 + 15 37 1 0 0 0 0 + 15 38 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 39 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 26 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 23 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 40 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 41 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 42 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 43 1 0 0 0 0 + 23 24 2 0 0 0 0 + 24 25 1 0 0 0 0 + 24 44 1 0 0 0 0 + 25 26 2 0 0 0 0 + 26 45 1 0 0 0 0 +M CHG 1 15 1 +M END +> +Cl.Cl.NC[C@@]1(CCOC=2C=CC(Cl)=CC21)C(=O)NC=3C=NC=C4C=CC=CC34 + +> +Mpro-x12731_0A + +> +MAT-POS-2bb0cf2b-1 + +$$$$ +MAT-POS-fce787c2-3 + -OEChem-03302316413D + + 37 39 0 1 0 0 0 0 0999 V2000 + 13.7570 -1.7520 21.6170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4860 -0.8590 22.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7730 0.1560 23.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4010 0.6890 23.5510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7440 0.8220 23.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4320 0.4910 23.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1720 -1.1760 22.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1280 -0.5020 22.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6860 -0.9040 22.4450 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.5340 -2.4360 22.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1860 -0.0810 21.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7180 0.9840 20.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0690 -0.5540 20.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3250 0.0510 19.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2620 0.9360 19.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8710 1.1980 21.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8710 2.0860 21.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2120 2.7550 20.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5470 2.5310 19.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5810 1.6180 18.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0010 1.3680 17.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9870 0.5440 17.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6200 -0.0930 18.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9643 1.5990 24.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6316 1.0122 24.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9539 -1.9524 21.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1103 -0.5309 23.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4889 -2.7093 22.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1900 -2.8977 21.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8149 -2.7952 23.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7359 -1.4420 20.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3713 0.6880 22.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5898 2.2700 22.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4277 3.4584 20.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0204 3.0534 18.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4846 1.8819 16.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4185 -0.7686 17.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 24 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 23 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 32 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 33 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 34 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 36 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 37 1 0 0 0 0 +M END +> +CC(C(=O)NC=1C=NC=C2C=CC=CC12)C=3C=CC(Cl)=C(Cl)C3 + +> +Mpro-P0121_0A + +> +MAT-POS-fce787c2-3 + +$$$$ diff --git a/data/Mpro_combined_labeled.smi b/data/Mpro_combined_labeled.smi new file mode 100644 index 0000000..6f8ad18 --- /dev/null +++ b/data/Mpro_combined_labeled.smi @@ -0,0 +1,556 @@ 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ALP-POS-1cbc2fae-1 +CC=1C=CN=CC1NC(=O)CC=2C=CC=C(OC3CC(=O)N3)C2 BRU-LEF-c49414a7-1 +CC(NC(=O)CN1CCN(C2CC2)C1=O)(C(=O)NC=3C=NC=C4C=CC=CC34)C=5C=CC(Cl)=C(Cl)C5 MAT-POS-e9e99895-6 +CN1CCN(CC1)C(=O)COC=2C=CC(C)=CC2 AAR-POS-d2a4d1df-6 +COC1=CC(OC)=NC(C=N)=N1 AAR-RCN-748c104b-1 +CC(C)CC1CN(CCN1CC=2C=CC=C(Cl)C2)C(=O)CCl DAN-LON-a5fc619e-3 +NC(=O)N1CC(C(=O)NC=2C=NC=C3C=CC=CC23)C=4C=C(Cl)C=CC4C1 MAT-POS-dd3ad2b5-3 +C[C@@H]1COC2=C(C=C(Cl)C=C2)[C@@H]1C(=O)NC1=C2C=CC=CC2=CN=C1 MAT-POS-8a69d52e-7 +ClC=1C=CC=2N(CC3=NC=NN3)CCC(C(=O)NC=4C=NC=C5C=CC=CC45)C2C1 RAL-THA-8416115c-13 +O=C(CC=1C=CC=NC1)N2CCCC2C3=NOC(=N3)C4CC4 JAG-UCB-cedd89ab-4 +COC=1C=CN=CC1NC(=O)C(O)C=2C=CC=C(Br)C2 BAR-COM-0f94fc3d-23 +CC(=O)NC(CC(N)=O)C(=O)NCC=C AAR-POS-d2a4d1df-43 +Fc1ccc(cc1)N(C2CS(=O)(=O)C=C2)C(=O)C AAR-POS-0daf6b7e-8 +CC1=NOC(COC=2C=C(Cl)C=C(CC(=O)NC=3C=NC=CC3C)C2)=N1 CHO-MSK-6e55470f-5 +CNC(=O)CN1C(C)C(C(=O)NC=2C=NC=C3C=C(C=CC23)S(=O)(=O)C)C=4C=C(Cl)C=CC4C1=O EDG-MED-ee636701-1 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"InChI=1/C17H15ClN4O3/c1-22-15-12(7-19-8-13(15)21-17(22)24)20-16(23)10-4-5-25-14-3-2-9(18)6-11(10)14/h2-3,6-8,10H,4-5H2,1H3,(H,20,23)(H,21,24)/t10-/m1/s1/f/h20-21H", "fixed_inchikey": "YNHUBGVMTXFOMC-OAIREZDJNA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 45 47 0 1 0 0 0 0 0999 V2000 + 2.8550 0.6880 23.9990 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8270 2.1090 24.1380 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0970 2.6820 25.4190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2700 2.6970 23.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9610 2.7060 23.1140 N 0 0 2 0 0 0 0 0 0 0 0 0 + 4.5060 4.0420 23.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1620 2.0990 21.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1920 1.1790 21.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5970 0.7820 20.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9070 1.3260 19.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8320 2.2200 19.4370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4710 2.5830 20.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7000 -0.0890 20.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0270 -0.3510 18.7480 C 0 0 0 0 0 0 0 0 0 0 0 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9.3570 1.2710 21.1110 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9080 0.3120 21.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6110 -0.2130 22.9660 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.9800 0.5000 24.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5210 1.8980 24.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9670 1.8700 24.4450 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1260 0.0410 22.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7090 1.1110 23.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0590 1.4070 23.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8310 0.6480 22.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9220 -0.7480 22.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2560 -0.4210 21.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2190 -1.3450 20.7660 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7370 -0.2920 21.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3950 -1.6900 21.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9100 -2.1060 22.9990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3790 -1.7310 23.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0030 0.1810 20.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8270 0.9790 20.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2890 1.3900 21.5770 C 0 0 0 0 0 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0 0 + 6.0570 0.4330 17.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6480 -0.2010 18.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0803 1.7458 24.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7120 1.2055 24.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8124 -1.9591 21.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0980 -0.1875 23.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6629 -2.4026 22.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1294 -2.6683 22.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4163 -3.4159 24.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3508 -2.0458 24.9315 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7376 -1.7534 24.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8080 -1.4620 21.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2068 0.5632 22.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3622 2.0988 22.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2755 3.2744 20.7211 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0251 2.9234 18.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5954 1.7921 16.8289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4488 -0.8867 18.1464 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 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"InChI=1/C18H15Cl2N3O/c1-21-17(11-6-7-14(19)15(20)8-11)18(24)23-16-10-22-9-12-4-2-3-5-13(12)16/h2-10,17,21H,1H3,(H,23,24)/p+1/t17-/m0/s1/fC18H16Cl2N3O/h21,23H/q+1", "fixed_inchikey": "TXAXJHHNYJHGRH-SAFRTJAENA-O"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 38 41 0 1 0 0 0 0 0999 V2000 + 9.2320 1.4880 21.1550 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8300 0.4070 21.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4290 -0.4380 22.6770 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.9350 -0.3090 22.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4690 0.6000 23.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8400 0.8000 23.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6990 0.0960 22.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7990 -1.0430 22.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1600 -0.8150 22.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2150 -1.6390 20.9860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7410 -0.2650 21.0770 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5470 -1.5730 21.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9190 -1.8580 22.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8680 0.2090 20.0470 C 0 0 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6251 3.2844 20.9294 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2729 2.7278 18.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8295 1.5352 17.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0488 -0.6240 18.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 13 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 26 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 27 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 28 1 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 14 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 29 1 0 0 0 0 + 12 30 1 0 0 0 0 + 13 31 1 0 0 0 0 + 13 32 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 23 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 33 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 34 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 35 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 36 1 0 0 0 0 + 20 21 2 0 0 0 0 + 21 22 1 0 0 0 0 + 21 37 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 38 1 0 0 0 0 +M END +> +EDG-MED-5d232de5-7 + +> +{"isomeric_smiles": "c1ccc2c(c1)cncc2N3CC[C@H](C3=O)c4cccc(c4)Cl", "inchi": "InChI=1S/C19H15ClN2O/c20-15-6-3-5-13(10-15)17-8-9-22(19(17)23)18-12-21-11-14-4-1-2-7-16(14)18/h1-7,10-12,17H,8-9H2/t17-/m0/s1", "inchi_key": "RNKBROMGPBKNFK-KRWDZBQOSA-N", "fixed_inchi": "InChI=1/C19H15ClN2O/c20-15-6-3-5-13(10-15)17-8-9-22(19(17)23)18-12-21-11-14-4-1-2-7-16(14)18/h1-7,10-12,17H,8-9H2/t17-/m0/s1", "fixed_inchikey": "RNKBROMGPBKNFK-KRWDZBQONA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 42 44 0 0 0 0 0 0 0999 V2000 + 14.1110 -1.2150 21.7550 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6850 -0.8290 22.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7860 0.0520 23.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6290 0.4350 24.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4000 -0.0560 23.9850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4680 -1.3460 22.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3010 -0.9340 22.9150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9520 -1.3630 22.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3600 -0.3670 21.4050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6950 0.8170 21.3990 O 0 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23.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2806 -1.8728 20.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6100 -0.9443 17.8896 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6807 1.8391 17.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7545 0.1812 22.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9235 1.5976 22.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2914 2.8562 18.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.3909 3.1223 21.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.7704 1.8059 20.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.3232 1.6862 22.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5925 4.7513 22.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1399 4.1509 22.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1288 4.9987 21.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 25 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 26 1 0 0 0 0 + 5 7 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 29 1 0 0 0 0 + 8 30 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 11 1 0 0 0 0 + 11 12 1 0 0 0 0 + 11 31 1 0 0 0 0 + 12 13 2 0 0 0 0 + 12 17 1 0 0 0 0 + 13 14 1 0 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0 0 0 0 0 0 0 0 0 + 9.1930 0.4040 21.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8470 -0.0870 22.8810 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.3560 -0.0090 22.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0800 -0.6770 21.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4540 -0.5610 21.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3420 -1.3810 20.5740 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1400 0.1990 22.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4350 0.8650 23.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0520 0.7670 23.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4190 1.5290 24.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1420 1.0200 25.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2280 0.8560 23.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3520 -1.3940 23.1910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6420 -2.4460 22.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0190 -0.1730 21.2380 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2130 0.1570 20.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9780 0.8310 20.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4930 1.1400 21.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3050 1.7940 21.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5480 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"BSTRMBRUYYSEKM-SEXSXHOANA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 41 45 0 1 0 0 0 0 0999 V2000 + 9.1270 1.5820 21.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7420 0.5160 21.4990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2700 -0.1940 22.7680 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.6330 0.5200 23.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6480 1.0770 24.9650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7830 1.6780 24.3220 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7930 -0.1970 22.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4580 0.7780 23.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8400 0.8600 23.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5800 -0.0510 22.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5490 -1.1210 22.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9270 -1.0100 22.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8540 -2.0150 21.0050 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8080 -0.3450 20.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7980 -1.5880 21.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0820 -2.5360 21.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7020 -1.5250 22.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9120 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6520 -1.3510 22.1630 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.8980 -1.8460 23.2730 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9980 -3.2630 23.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9310 -3.9620 22.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8430 -5.3660 22.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7400 -5.9370 22.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9340 -0.3110 21.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0840 0.8910 21.5010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3040 -0.8120 20.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3660 -0.2320 19.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4170 0.7500 19.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9880 0.8940 21.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9790 1.7550 21.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3470 2.5100 20.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7250 2.4150 19.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7660 1.5350 18.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1220 1.3160 17.4440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9850 0.4040 17.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5660 -0.3530 17.9740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3436 1.5784 24.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1660 0.6416 23.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1221 -2.2442 21.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8621 -2.2057 21.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9857 -3.6027 23.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8786 -3.5056 24.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9619 -3.5139 22.9249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1322 -3.7953 21.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7057 -7.0193 22.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8068 -5.4722 22.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8539 -5.7610 21.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5435 -1.7582 20.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4669 0.3135 21.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6723 1.8466 22.4935 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5474 3.1804 20.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2262 3.0163 18.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6563 1.9371 16.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2464 -1.1215 17.6379 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 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"inchi": "InChI=1S/C21H21ClN4O3S/c1-2-24-30(28,29)26-12-15-7-8-16(22)9-18(15)19(13-26)21(27)25-20-11-23-10-14-5-3-4-6-17(14)20/h3-11,19,24H,2,12-13H2,1H3,(H,25,27)/t19-/m1/s1", "inchi_key": "BOQXHOIRFSIWNF-LJQANCHMSA-N", "fixed_inchi": "InChI=1/C21H21ClN4O3S/c1-2-24-30(28,29)26-12-15-7-8-16(22)9-18(15)19(13-26)21(27)25-20-11-23-10-14-5-3-4-6-17(14)20/h3-11,19,24H,2,12-13H2,1H3,(H,25,27)/t19-/m1/s1/f/h25H", "fixed_inchikey": "BOQXHOIRFSIWNF-FFLKVTLYNA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 58 61 0 1 0 0 0 0 0999 V2000 + 9.3110 1.2130 20.9150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7500 0.2950 21.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5680 -0.2100 21.0740 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8160 0.2270 19.9670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6640 1.0440 20.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2090 1.4260 21.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1200 2.2390 21.6350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4340 2.7140 20.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8300 2.3700 19.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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"InChI=1/C24H25ClN4O3/c1-29(2)14-22(30)27-15-24(9-10-32-21-8-7-17(25)11-19(21)24)23(31)28-20-13-26-12-16-5-3-4-6-18(16)20/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,27,30)(H,28,31)/p+1/t24-/m0/s1/fC24H26ClN4O3/h27-29H/q+1", "fixed_inchikey": "XTRUZCCFIYMEIT-WTEOWVKHNA-O"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 45 48 0 1 0 0 0 0 0999 V2000 + 14.2000 -1.5160 21.1620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9360 -0.7850 22.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6320 -1.1830 21.9080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2590 0.1900 23.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2530 0.7710 23.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9320 0.3610 23.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9240 0.7940 24.5210 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1670 1.4760 25.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5910 0.8940 26.6670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8910 2.9500 25.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6060 -0.5980 22.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1690 -0.9800 22.3560 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.3670 -0.9050 23.6630 C 0 0 0 0 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"OYAZCEPXBNBUAT-UWJLXQJCNA-N"} + +> +sdf + +$$$$ +LIG(B-306) + -OEChem-04102416203D + + 40 44 0 0 0 0 0 0 0999 V2000 + 14.0530 -1.4770 20.9620 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9400 -1.4340 22.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6670 -0.9460 22.0940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3600 -1.8670 23.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4850 -1.8000 24.6200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2100 -1.2890 24.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3690 -1.2270 25.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0740 -0.6790 25.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2790 0.6040 24.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5810 -1.3870 23.8700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7890 -0.8600 23.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3630 -0.3090 23.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9310 0.1910 21.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4480 1.1790 21.1710 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8070 -0.3610 21.1700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0600 0.1030 20.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3990 -0.1330 18.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7140 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"Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl", "inchi": "InChI=1S/C18H15ClN2O/c1-12-5-6-14-10-20-11-17(16(14)7-12)21-18(22)9-13-3-2-4-15(19)8-13/h2-8,10-11H,9H2,1H3,(H,21,22)", "inchi_key": "BSUXNZPXAUGDQM-UHFFFAOYSA-N", "fixed_inchi": "InChI=1/C18H15ClN2O/c1-12-5-6-14-10-20-11-17(16(14)7-12)21-18(22)9-13-3-2-4-15(19)8-13/h2-8,10-11H,9H2,1H3,(H,21,22)/f/h21H", "fixed_inchikey": "BSUXNZPXAUGDQM-PKSOQXRJNA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 33 35 0 0 0 0 0 0 0999 V2000 + 9.0050 0.9940 20.9830 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5010 -0.0860 21.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1130 -0.9870 22.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5480 -0.6320 22.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8640 0.4200 23.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1130 0.8400 23.7570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1200 0.1980 23.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6020 -1.2980 22.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8920 -0.8680 22.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2050 -1.6060 21.4060 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3720 -0.5710 20.7500 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5910 0.0010 19.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4660 0.8070 20.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0140 0.9810 21.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9340 1.7720 21.7070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2560 2.4310 20.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6560 2.2960 19.3850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7650 1.4770 19.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2160 1.2830 17.7250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2520 0.5230 17.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9120 -0.0930 18.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5220 -0.8985 23.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0772 -2.0258 21.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0516 0.9343 24.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1351 0.5159 23.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4140 -2.1405 21.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0491 -1.4457 21.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5307 0.4815 22.2342 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6040 1.8868 22.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4063 3.0544 20.9202 H 0 0 0 0 0 0 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N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3360 4.1830 22.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8880 5.5410 22.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3080 6.5920 22.5290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2123 -1.5222 21.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7145 0.4587 22.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7990 1.9095 22.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6899 3.0478 20.9435 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4149 2.6505 18.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9332 1.4454 17.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0117 -0.9482 18.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1076 -2.0420 22.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6760 1.6300 24.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3512 0.6432 23.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4103 -2.0695 21.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3417 -0.6851 23.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7091 -1.1673 24.9184 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5974 1.3646 23.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1536 0.5716 25.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2754 2.1098 24.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9017 0.7141 25.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2159 1.6535 26.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7979 3.6755 24.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6099 3.5805 21.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2404 4.2505 22.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 14 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 32 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 13 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 10 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 33 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 35 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 36 1 0 0 0 0 + 10 11 2 0 0 0 0 + 11 12 1 0 0 0 0 + 11 37 1 0 0 0 0 + 12 13 2 0 0 0 0 + 13 38 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 22 1 0 0 0 0 + 14 39 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 19 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 24 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 40 1 0 0 0 0 + 18 20 1 0 0 0 0 + 18 41 1 0 0 0 0 + 19 20 2 0 0 0 0 + 19 42 1 0 0 0 0 + 20 21 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 43 1 0 0 0 0 + 22 44 1 0 0 0 0 + 23 24 1 0 0 0 0 + 23 25 1 0 0 0 0 + 23 45 1 0 0 0 0 + 24 46 1 0 0 0 0 + 24 47 1 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20.8520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7030 -0.5490 19.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7990 0.5110 20.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1730 0.7070 21.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2860 1.7270 21.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9760 2.6020 20.5160 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5590 2.4630 19.2860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4840 1.4170 19.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0890 1.1940 17.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9340 0.2020 17.5140 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2300 -0.6380 18.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0630 -1.1670 21.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6780 -2.0670 22.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1940 -2.0690 22.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5630 0.2010 21.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0610 0.3120 21.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5910 1.2970 21.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7570 -0.7200 22.3460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1270 -0.5770 22.7090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0730 -1.3740 22.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4100 -1.1110 22.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5760 -1.8920 21.2560 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5330 0.4160 23.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8860 0.6220 23.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8360 -0.1390 23.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4024 0.0391 22.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8209 1.8542 22.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2681 3.3999 20.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3124 3.1562 18.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8471 1.8757 16.9751 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9253 -1.4389 18.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4241 -1.7246 23.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2941 -3.0869 22.5655 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6450 -2.5046 23.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4491 -2.6888 21.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1704 0.7574 20.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1899 0.6559 22.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7651 -2.1861 21.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7977 1.0207 24.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2017 1.3792 24.5354 H 0 0 0 0 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0 0 + 12.9150 -0.6860 22.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9780 -1.7830 21.4200 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5730 -1.0020 22.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7100 -0.1210 23.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2140 -0.3540 22.9920 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.5750 0.2800 24.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6370 0.3250 21.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0370 1.4230 21.3520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6240 -0.3490 21.1430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8490 0.0530 20.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7080 0.8820 20.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0010 1.3890 19.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4530 1.0010 17.8400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4910 0.2030 17.6240 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1620 -0.2450 18.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2320 1.2160 21.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1350 2.0070 21.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4730 2.5190 20.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8780 2.2260 19.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1520 3.6700 20.8500 S 0 0 0 0 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0 0 0 + 12.7100 -0.7940 22.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9420 0.2410 23.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5490 0.8080 23.5810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8770 0.8620 23.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5850 0.4570 23.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4190 -1.2050 22.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3460 -0.5690 22.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9360 -0.9860 22.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9260 -2.2880 21.9670 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1720 -0.9470 23.5020 F 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3130 -0.0670 21.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6130 1.1180 21.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5050 -0.6810 20.4090 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4640 -0.2420 19.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4400 0.6520 20.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0360 0.7630 21.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9700 1.5450 21.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2650 2.2620 20.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6180 2.1980 19.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7050 1.3860 19.0650 C 0 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-OEChem-04102416203D + + 55 58 0 1 0 0 0 0 0999 V2000 + 10.4840 2.6530 24.7370 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.2100 1.5300 24.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9430 1.0080 24.4920 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0200 1.6150 25.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2700 2.8590 24.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2240 3.2030 25.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8210 3.5330 23.9730 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2700 3.5240 22.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2500 4.6180 22.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8720 5.9970 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1920 0.7100 23.6290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5130 1.1530 23.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4380 0.4410 22.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0460 -0.7250 22.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2060 -1.6080 21.2240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7450 -1.1880 22.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7890 -0.4440 22.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3200 -0.7960 22.8400 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.6040 -0.3700 24.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7070 -0.0120 21.6740 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1950 1.0410 21.2660 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5820 -0.5590 21.1460 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8070 -0.0700 20.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6350 0.7070 20.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0990 0.8840 21.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9760 1.6290 21.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3610 2.2250 20.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2400 2.9650 21.0060 F 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8040 2.1050 19.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9570 1.3180 19.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4670 1.0850 17.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5320 0.3420 17.6910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1700 -0.2150 18.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2692 0.8548 25.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5960 1.8852 26.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6479 4.0673 24.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0895 3.6659 21.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7881 2.5517 22.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7822 4.4897 21.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4821 4.5352 23.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0934 6.7591 22.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3374 6.1395 23.4815 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6375 6.0941 21.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8129 2.0588 24.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4549 0.7935 22.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4707 -2.1193 21.7809 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1956 -1.8767 22.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9014 -1.0438 24.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5176 -0.4412 23.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2643 -1.4080 21.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5887 0.4210 22.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5730 1.7503 22.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2896 2.5979 18.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9540 1.5431 17.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0345 -0.8250 18.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 19 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 34 1 0 0 0 0 + 4 35 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 7 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"InChI=1S/C24H22ClFN4O3/c1-2-7-28-22(31)13-30-12-20(19-9-15(25)3-5-18(19)24(30)33)23(32)29-21-11-27-10-14-8-16(26)4-6-17(14)21/h3-6,8-11,20H,2,7,12-13H2,1H3,(H,28,31)(H,29,32)/t20-/m1/s1", "inchi_key": "GHTWIRSPUGHMTO-HXUWFJFHSA-N", "fixed_inchi": "InChI=1/C24H22ClFN4O3/c1-2-7-28-22(31)13-30-12-20(19-9-15(25)3-5-18(19)24(30)33)23(32)29-21-11-27-10-14-8-16(26)4-6-17(14)21/h3-6,8-11,20H,2,7,12-13H2,1H3,(H,28,31)(H,29,32)/t20-/m1/s1/f/h28-29H", "fixed_inchikey": "GHTWIRSPUGHMTO-MYQJGEHCNA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 34 36 0 0 0 0 0 0 0999 V2000 + 13.9600 -1.4570 21.7720 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5010 -0.8660 22.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5590 0.0260 23.5460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7600 0.5280 23.9220 F 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2750 -1.3230 22.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1030 -0.8960 22.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1970 -0.0290 23.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4210 0.4410 24.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7580 -1.3070 22.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2220 -0.2640 21.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4800 0.9330 21.2850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5540 -0.7680 20.1070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5300 -0.2120 19.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5650 0.6940 19.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2410 0.7600 21.2530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2270 1.5590 21.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4890 2.3300 20.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7630 2.3070 19.4820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8010 1.4860 18.9710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0530 1.3360 17.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9300 0.4880 17.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6260 -0.2670 17.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2256 -2.0154 21.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2964 0.2835 24.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4810 1.1211 25.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8653 -2.2638 21.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0489 -1.4277 22.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8306 -1.6914 19.8408 H 0 0 0 0 0 0 0 0 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"c1ccc2c(c1)cncc2NC(=O)Cc3ccc(c(c3)Cl)F", "inchi": "InChI=1S/C17H12ClFN2O/c18-14-7-11(5-6-15(14)19)8-17(22)21-16-10-20-9-12-3-1-2-4-13(12)16/h1-7,9-10H,8H2,(H,21,22)", "inchi_key": "FVAXWBDMZWOKGB-UHFFFAOYSA-N", "fixed_inchi": "InChI=1/C17H12ClFN2O/c18-14-7-11(5-6-15(14)19)8-17(22)21-16-10-20-9-12-3-1-2-4-13(12)16/h1-7,9-10H,8H2,(H,21,22)/f/h21H", "fixed_inchikey": "FVAXWBDMZWOKGB-PKSOQXRJNA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 41 42 0 0 0 0 0 0 0999 V2000 + 13.9940 -1.4630 21.3920 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6720 -0.8600 22.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9290 0.0510 23.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8660 0.5310 24.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5710 0.1140 23.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3900 -1.2910 22.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3180 -0.7800 22.8010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9000 -1.1370 22.4110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3370 -0.2110 21.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9750 0.7500 20.9230 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0970 -0.5320 20.9230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4840 0.0290 19.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9440 -0.1180 18.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3760 0.4670 17.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2970 1.2260 17.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7440 1.4530 18.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3510 0.8490 19.9600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8080 0.8500 21.2570 O 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8130 2.0730 22.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1340 2.8030 21.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6120 1.5530 23.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6580 2.9590 21.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9373 0.3841 23.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0457 1.2318 24.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7509 0.4906 24.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2206 -2.0183 21.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8900 -2.1656 22.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2629 -1.0778 23.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5800 -1.2085 21.4475 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8102 -0.7410 18.3042 H 0 0 0 0 0 0 0 0 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"InChI=1/C23H20ClN5O/c24-16-5-6-21-19(11-16)18(7-10-29(21)14-22-26-8-9-27-22)23(30)28-20-13-25-12-15-3-1-2-4-17(15)20/h1-6,8-9,11-13,18H,7,10,14H2,(H,26,27)(H,28,30)/t18-/m1/s1/f/h26,28H", "fixed_inchikey": "ALSINHANKODPSI-RQYYLDKYNA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 50 53 0 1 0 0 0 0 0999 V2000 + 9.2890 1.1700 21.1280 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8010 0.1750 21.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4600 -0.4650 22.8950 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.9610 -0.1780 22.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8270 -0.9130 22.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1770 -0.6130 22.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2220 -1.4380 20.9860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7050 0.3740 22.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8660 1.0890 23.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5080 0.8190 23.7460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7490 1.6450 24.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3080 1.5610 24.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8060 0.1600 24.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2210 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END +> +MAT-POS-90fd5f68-13 + +> +{"isomeric_smiles": "C[NH+](C)CCOc1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl", "inchi": "InChI=1S/C21H22ClN3O2/c1-25(2)8-9-27-18-6-7-19-16(12-18)13-23-14-20(19)24-21(26)11-15-4-3-5-17(22)10-15/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,24,26)/p+1", "inchi_key": "LASXIBJOIXVTDT-UHFFFAOYSA-O", "fixed_inchi": "InChI=1/C21H22ClN3O2/c1-25(2)8-9-27-18-6-7-19-16(12-18)13-23-14-20(19)24-21(26)11-15-4-3-5-17(22)10-15/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,24,26)/p+1/fC21H23ClN3O2/h24-25H/q+1", "fixed_inchikey": "LASXIBJOIXVTDT-UJJXMDJCNA-O"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 41 44 0 1 0 0 0 0 0999 V2000 + 8.5270 0.8710 21.0940 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0850 -0.2470 21.3110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9020 -1.3010 22.0410 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.2490 -0.7980 22.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3540 0.2240 23.4670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5900 0.7120 23.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4100 -1.3560 22.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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"InChI=1/C23H20ClN5O3S/c24-18-6-5-17-13-29(33(31,32)28-11-15(8-25)12-28)14-21(20(17)7-18)23(30)27-22-10-26-9-16-3-1-2-4-19(16)22/h1-7,9-10,15,21H,11-14H2,(H,27,30)/t21-/m1/s1/f/h27H", "fixed_inchikey": "JMLGBOOPVUWCHB-AXJFXLNJNA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 39 42 0 1 0 0 0 0 0999 V2000 + 13.8120 -1.5870 21.5580 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4770 -0.8630 22.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6870 0.0990 23.3810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2870 0.5090 23.9070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1900 -1.2210 22.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.0900 -0.6230 22.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3150 0.3570 23.6430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6140 0.7190 23.9880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6730 -1.0590 22.3370 C 0 0 1 0 0 0 0 0 0 0 0 0 + 7.8080 -0.9160 23.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8680 0.5140 24.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2550 0.9400 24.3070 N 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1120 -0.2000 21.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6280 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+LIG(A-302) + -OEChem-04102416203D + + 33 35 0 0 0 0 0 0 0999 V2000 + 14.0630 -1.7280 21.5800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7210 -0.9740 22.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9150 0.0410 23.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5060 0.5490 23.7340 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4400 -1.3640 22.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3350 -0.7250 22.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5480 0.2880 23.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8260 0.6720 23.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9370 -1.1100 22.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2900 -0.1610 21.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7160 0.9690 20.9470 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2100 -0.6660 20.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3800 -0.0410 19.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2610 0.7200 20.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8390 0.7980 21.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7390 1.5370 21.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0130 2.2220 20.7930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3960 2.1710 19.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5080 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END +> +EDJ-MED-705e09b8-1 + +> +{"isomeric_smiles": "CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4CCCC5)Cl", "inchi": "InChI=1S/C24H27ClN4O2/c1-26-22(30)14-28-13-17-6-7-18(25)10-20(17)24(15-28)8-9-29(23(24)31)21-12-27-11-16-4-2-3-5-19(16)21/h6-7,10-12H,2-5,8-9,13-15H2,1H3,(H,26,30)/p+1/t24-/m1/s1", "inchi_key": "HGSRDUTVEZMNMN-XMMPIXPASA-O", "fixed_inchi": "InChI=1/C24H27ClN4O2/c1-26-22(30)14-28-13-17-6-7-18(25)10-20(17)24(15-28)8-9-29(23(24)31)21-12-27-11-16-4-2-3-5-19(16)21/h6-7,10-12H,2-5,8-9,13-15H2,1H3,(H,26,30)/p+1/t24-/m1/s1/fC24H28ClN4O2/h26,28H/q+1", "fixed_inchikey": "HGSRDUTVEZMNMN-CAOQODPHNA-O"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 56 60 0 1 0 0 0 0 0999 V2000 + 14.0800 -1.5460 21.2640 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9410 -0.8290 22.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6090 -1.1830 22.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3780 0.1130 23.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4600 0.7120 24.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1020 0.4050 24.0340 C 0 0 0 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23.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6590 0.3900 22.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1500 -0.7440 22.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2270 -1.8000 21.3980 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8020 -1.0540 22.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9270 -0.1750 22.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4140 -0.3650 22.8560 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.8300 0.1450 24.1990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8100 0.4660 21.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1880 1.5660 21.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7680 -0.2310 21.1940 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5940 -1.5520 21.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9410 -1.7990 22.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9200 0.2350 20.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7880 1.0480 20.4410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3780 1.3850 21.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2890 2.1830 21.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5580 2.6890 20.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9130 2.3930 19.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0270 1.5590 19.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4380 1.2100 18.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4920 0.4490 17.7590 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2010 -0.0180 18.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6235 1.6228 25.7380 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9848 2.7262 26.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7059 3.2229 22.9411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5883 4.6890 21.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1218 4.3170 22.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2234 5.6408 23.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1900 2.1231 24.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.7156 0.6078 22.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4340 -1.9636 21.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1744 -0.5103 25.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7316 0.1180 24.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7799 -1.5318 22.5634 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3845 -2.3241 21.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6456 -2.2895 21.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8237 -2.4137 23.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9344 1.0055 22.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9930 2.4232 22.9835 H 0 0 0 0 0 0 0 0 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-1.2560 22.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1500 0.1820 23.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1700 0.7160 23.9720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8460 0.2900 23.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7980 0.9170 24.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4340 0.7100 24.2620 N 0 3 2 0 0 0 0 0 0 0 0 0 + 7.4020 1.2890 25.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7440 2.5330 24.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7360 3.0030 25.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3020 3.0650 23.4600 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7550 4.2330 22.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5070 -0.6900 22.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0490 -1.0540 22.7080 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.2140 -0.6970 23.9370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5480 -0.2210 21.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0340 0.8740 21.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4960 -0.7590 20.8620 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7620 -0.1890 19.7990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6390 0.6350 20.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1750 0.8590 21.4330 C 0 0 0 0 0 0 0 0 0 0 0 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"fixed_inchikey": "LLZCKRVJSZRHHK-ODWBQSFDNA-O"} + +> +sdf + +$$$$ +LIG(A-302) + -OEChem-04102416203D + + 35 37 0 1 0 0 0 0 0999 V2000 + 13.8310 -1.7960 21.8070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4970 -0.9870 22.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7150 0.0320 23.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3040 0.6540 23.7410 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6450 0.6580 24.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3590 0.2960 23.7410 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2040 -1.3470 22.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1220 -0.6880 22.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7180 -0.9420 22.3070 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.2510 -2.2840 22.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0630 -0.0830 21.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4820 1.0560 21.0250 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0560 -0.6400 20.5300 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3120 -0.0400 19.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2590 0.8590 19.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8370 1.1010 21.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8550 2.0130 21.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2390 2.7160 20.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6050 2.5120 19.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6260 1.5840 18.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0780 1.3570 17.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0450 0.5130 17.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6380 -0.1610 18.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8150 1.4280 24.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5242 0.7864 24.2196 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0348 -2.1410 21.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1761 -0.5396 23.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4881 -2.3294 22.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8130 -1.5805 20.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2982 0.5572 22.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5559 2.1879 22.4839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4632 3.4308 20.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1122 3.0625 18.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6021 1.9095 16.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4271 -0.8493 17.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 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"fixed_inchikey": "CKFWJQDYTZGUBQ-MMUJGNLUNA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 32 34 0 0 0 0 0 0 0999 V2000 + 8.9450 0.9680 21.3820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6270 -0.1580 21.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3220 -0.8200 22.9530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7930 -0.4840 23.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2140 0.5330 23.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5460 0.9180 23.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4820 0.2950 23.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7410 -1.1430 22.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0630 -0.7350 22.3480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2200 -1.5060 21.2950 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6280 -0.8810 21.2290 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9470 -0.3770 20.1190 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8110 0.4410 20.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5870 0.7640 18.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5290 0.1290 17.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3020 -0.5260 18.8170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0270 0.9530 21.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0030 1.8280 20.8240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7820 2.1830 19.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5630 1.6510 18.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8122 -0.5028 23.8747 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2280 -1.9100 22.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4945 1.0305 24.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8552 1.7074 24.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5158 0.6073 23.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4462 -1.9678 21.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3775 -1.7688 21.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1408 -1.1265 18.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2058 0.6816 22.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3696 2.2390 21.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9935 2.8803 19.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3807 1.9190 17.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 21 1 0 0 0 0 + 3 22 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 23 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 24 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 25 1 0 0 0 0 + 8 9 2 0 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0 0 0 0 0 0 0 0 + 8.0660 2.1910 25.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4590 3.3910 24.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7470 4.1790 25.0870 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7040 3.5230 23.1700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0040 4.4890 22.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2260 0.9010 23.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5760 1.2420 23.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4490 0.4260 22.7810 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9700 -0.7340 22.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0730 -1.7850 21.3700 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6360 -1.0900 22.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7420 -0.2560 22.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2570 -0.5510 22.9380 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.6010 -0.0020 24.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6750 0.1750 21.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0940 1.2670 21.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6310 -0.4520 21.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8520 0.0100 20.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7240 0.8470 20.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2510 1.1310 21.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1670 1.9440 21.8350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5140 2.5240 20.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9290 2.2780 19.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0370 1.4290 19.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4980 1.1160 17.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5310 0.3230 17.6680 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1790 -0.2080 18.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2393 1.5330 25.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5878 2.5642 26.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3945 2.9363 22.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3687 4.4194 21.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9248 4.2776 22.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1876 5.5026 22.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9400 2.1488 23.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4910 0.6935 22.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2893 -2.0079 21.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0808 -1.6337 22.8555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9076 -0.6133 25.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5074 -0.0457 24.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3829 -1.3452 21.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7536 0.6996 22.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8161 2.1364 22.8381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6701 3.1757 20.9260 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4082 2.7345 18.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9751 1.5507 17.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0187 -0.8542 18.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 9 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 17 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 31 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 7 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 33 1 0 0 0 0 + 8 34 1 0 0 0 0 + 8 35 1 0 0 0 0 + 8 36 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 15 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 37 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 38 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 14 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 39 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 40 1 0 0 0 0 + 17 41 1 0 0 0 0 + 17 42 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 20 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 43 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 30 1 0 0 0 0 + 22 23 1 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 6.5090 0.3310 17.3900 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1390 -0.2100 18.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4575 0.3088 23.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8546 1.5407 24.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2161 -1.7532 21.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1510 1.8691 25.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4742 -1.5854 23.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9091 -2.4083 22.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9215 -1.8893 24.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4136 -1.3274 21.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6545 0.6668 22.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7298 2.1164 22.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6025 3.1611 20.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3832 2.7495 18.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9824 1.5879 16.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9730 -0.8656 18.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 27 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 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"InChI=1/C19H14ClN3O2/c1-19(14-8-12(20)6-7-15(14)22-17(19)24)18(25)23-16-10-21-9-11-4-2-3-5-13(11)16/h2-10H,1H3,(H,22,24)(H,23,25)/t19-/m0/s1/f/h22-23H", "fixed_inchikey": "FZPBWXZGXXKTLK-YOGRICEWNA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 42 46 0 1 0 0 0 0 0999 V2000 + 8.9090 1.0920 21.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4160 0.0520 21.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8090 -0.7190 22.7560 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.0890 -0.0540 23.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8830 1.1080 24.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1830 0.6810 24.9430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3320 -0.7190 22.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9170 0.0080 23.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2920 0.0890 24.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1120 -0.5550 23.2400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1750 -1.3850 22.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5470 -1.2790 22.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5910 -2.0750 21.0710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3810 -0.6550 20.8690 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1440 -1.8990 21.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2030 -2.6280 21.1740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2030 -2.1170 22.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5740 -0.1110 19.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5380 0.8120 20.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0540 1.0550 21.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0640 1.9700 21.6680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5050 2.6850 20.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9270 2.4790 19.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9500 1.5380 19.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4270 1.2770 17.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3930 0.4120 17.4570 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9480 -0.2570 18.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1072 0.3131 23.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9500 -0.8038 24.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9964 1.8744 23.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3419 1.5351 25.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7191 0.6508 24.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1859 -0.4913 23.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7611 -1.9781 21.2579 H 0 0 0 0 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0 0 0 + 5.9457 4.4177 22.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2453 5.4556 23.0861 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0383 -1.8820 22.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7230 -0.8723 24.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3188 -0.4804 23.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2323 -1.4584 21.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9833 1.3384 16.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0409 -0.9895 18.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7226 0.6230 22.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8293 2.1180 22.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3694 2.5223 18.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9643 5.6118 21.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2630 4.6284 22.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5075 5.3349 20.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 34 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 35 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 36 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 14 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 37 1 0 0 0 0 + 7 38 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 16 1 0 0 0 0 + 8 39 1 0 0 0 0 + 9 10 1 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20.2890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9920 0.9040 20.4860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4800 1.2630 21.7610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3420 2.0110 21.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6700 2.4590 20.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1180 2.1380 19.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2820 1.3450 19.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7820 0.9620 18.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8720 0.2270 17.8810 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5330 -0.1700 18.9770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8230 -1.6000 22.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1520 -1.8240 22.7590 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6470 -0.3870 23.0500 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.1810 -0.2490 23.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9950 -1.0230 22.2690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3430 -0.7270 22.1780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3160 -1.5690 21.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9180 0.2700 22.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1250 0.9940 23.8030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7570 0.7510 23.8990 C 0 0 0 0 0 0 0 0 0 0 0 0 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"KZHDXVVSRJEQJU-XMMPIXPASA-O", "fixed_inchi": "InChI=1/C24H23ClN4O2/c1-26-22(30)14-28-13-17-6-7-18(25)10-20(17)24(15-28)8-9-29(23(24)31)21-12-27-11-16-4-2-3-5-19(16)21/h2-7,10-12H,8-9,13-15H2,1H3,(H,26,30)/p+1/t24-/m1/s1/fC24H24ClN4O2/h26,28H/q+1", "fixed_inchikey": "KZHDXVVSRJEQJU-CBKJWKAPNA-O"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 52 56 0 1 0 0 0 0 0999 V2000 + 8.6850 3.4110 26.3900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8160 2.7460 25.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5830 3.1700 25.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6910 2.1310 25.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3660 0.8390 25.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8450 1.2430 25.5970 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.7530 0.7920 24.5130 N 0 3 1 0 0 0 0 0 0 0 0 0 + 10.1650 1.0050 24.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5320 -0.6090 24.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2640 -0.9050 22.8160 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.7420 -0.6090 22.9800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1460 0.3720 23.8970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4940 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0 + 5.6273 2.1511 23.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9923 0.5478 26.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2076 0.0125 24.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2355 0.8051 26.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5567 1.3570 23.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3547 2.0883 24.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3414 0.5807 25.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9134 -1.2723 24.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4547 -0.7840 23.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1329 -1.9673 22.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8111 1.4818 24.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4686 0.4014 23.2025 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4034 -2.0545 21.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2066 -1.4297 21.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6103 0.5180 22.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6223 1.8784 22.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4796 2.9329 20.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2972 2.6127 18.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9478 1.5476 17.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0226 -0.8216 18.5094 H 0 0 0 0 0 0 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0 + 14.6526 0.4502 23.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1214 1.8313 24.4233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3298 -1.7331 21.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6784 1.9197 25.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9006 2.1871 23.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9538 -0.5089 24.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5873 0.1550 23.9891 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1209 -1.4607 22.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9369 -0.1629 22.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2232 -0.3470 18.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0158 1.4940 16.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2543 0.7567 22.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1757 2.5160 18.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1684 2.9384 20.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 5 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 26 1 0 0 0 0 + 4 7 2 0 0 0 0 + 4 27 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 28 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 11 1 0 0 0 0 + 7 8 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 29 1 0 0 0 0 + 9 30 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 31 1 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"InChI=1S/C25H23ClN4O/c1-29(2)22-10-11-24(28-16-22)30(17-18-6-5-8-21(26)12-18)25(31)13-20-15-27-14-19-7-3-4-9-23(19)20/h3-12,14-16H,13,17H2,1-2H3", "inchi_key": "UJFDJUBIAPUKQV-UHFFFAOYSA-N", "fixed_inchi": "InChI=1/C25H23ClN4O/c1-29(2)22-10-11-24(28-16-22)30(17-18-6-5-8-21(26)12-18)25(31)13-20-15-27-14-19-7-3-4-9-23(19)20/h3-12,14-16H,13,17H2,1-2H3", "fixed_inchikey": "UJFDJUBIAPUKQV-UHFFFAOYNA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 55 59 0 1 0 0 0 0 0999 V2000 + 8.9660 0.9790 21.4300 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4500 -0.0910 21.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3760 -0.6160 21.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6710 -0.0790 20.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5060 0.7170 20.2430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9460 0.9230 21.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8370 1.7000 21.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2350 2.3200 20.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7260 2.1380 19.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8640 1.3250 19.1270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3990 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-OEChem-04102416203D + + 33 35 0 0 0 0 0 0 0999 V2000 + 9.1340 1.0070 21.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7340 -0.0810 21.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3260 -0.7480 23.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8050 -0.4590 23.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2560 0.5250 24.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5890 0.9040 24.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4980 0.2990 23.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7270 -1.1000 22.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0530 -0.7110 22.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1960 -1.5380 21.3470 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7040 -0.7610 21.2110 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0660 -0.3280 20.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9280 0.4570 20.0800 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6320 0.7610 18.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5150 0.1970 17.9230 N 0 3 0 0 0 0 0 0 0 0 0 0 + 7.3940 -0.4730 18.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1720 0.9450 21.1300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1250 1.7590 20.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7990 2.1020 19.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5250 1.6080 18.4900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8028 -0.3765 23.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1830 -1.8355 22.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5586 1.0009 24.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9212 1.6736 24.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.5319 0.6108 23.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4074 -1.8969 21.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3919 -1.6106 21.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5326 0.2508 16.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2394 -1.0432 18.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4166 0.6775 22.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5342 2.1499 21.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.9663 2.7619 19.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2586 1.8600 17.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 6 7 2 0 0 0 0 + 7 9 1 0 0 0 0 + 8 9 2 0 0 0 0 + 9 10 1 0 0 0 0 + 11 12 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 16 2 0 0 0 0 + 13 14 1 0 0 0 0 + 13 17 1 0 0 0 0 + 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-1.0450 22.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1370 -0.6220 22.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.2330 -1.5090 21.1880 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.5810 0.5200 22.8370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6880 1.2600 23.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4200 -0.5840 22.9480 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.7860 0.0170 21.6880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2770 0.9890 21.1170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6280 -0.5730 21.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7880 -0.1830 20.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1660 -0.2400 18.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4830 0.3010 17.8420 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3630 0.9530 18.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8320 1.0870 19.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5440 0.4660 20.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9700 0.5070 21.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7920 1.1490 22.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6340 1.7930 19.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1370 1.8420 21.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9820 2.6170 21.3620 N 0 0 0 0 0 0 0 0 0 0 0 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51 0 1 0 0 0 0 0999 V2000 + 13.3600 6.6180 22.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3650 5.4230 22.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6360 4.1890 21.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0650 4.7090 23.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6620 3.4080 22.6400 C 0 0 1 0 0 0 0 0 0 0 0 0 + 12.9090 2.5960 23.5580 O 0 0 0 0 0 0 0 0 0 0 0 0 + 12.6640 1.3070 23.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.7010 0.4560 22.7910 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3850 -0.8330 22.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6630 -1.8990 21.9000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3420 0.8890 23.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0690 -0.4150 22.7220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0850 -1.2950 22.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.7380 -0.7410 22.7120 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3600 -2.0770 22.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8650 -2.1150 22.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3280 -1.1330 21.4120 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1110 -1.2560 20.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3830 -2.2240 21.1160 O 0 0 0 0 0 0 0 0 0 0 0 0 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51 1 0 0 0 0 +M END +> +EDJ-MED-6bf93aa8-1 + +> +{"isomeric_smiles": "CNS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC", "inchi": "InChI=1S/C21H20ClN3O5S/c1-23-31(27,28)15-4-5-16-13(9-15)11-24-12-18(16)25-20(26)21(29-2)7-8-30-19-6-3-14(22)10-17(19)21/h3-6,9-12,23H,7-8H2,1-2H3,(H,25,26)/t21-/m0/s1", "inchi_key": "MJNZSTCPXGKUKK-NRFANRHFSA-N", "fixed_inchi": "InChI=1/C21H20ClN3O5S/c1-23-31(27,28)15-4-5-16-13(9-15)11-24-12-18(16)25-20(26)21(29-2)7-8-30-19-6-3-14(22)10-17(19)21/h3-6,9-12,23H,7-8H2,1-2H3,(H,25,26)/t21-/m0/s1/f/h25H", "fixed_inchikey": "MJNZSTCPXGKUKK-NAUSHLRJNA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 44 47 0 1 0 0 0 0 0999 V2000 + 9.4550 1.3550 21.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0060 0.3200 21.7270 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8790 -0.2780 21.2750 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0730 0.1970 20.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9300 0.9910 20.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6010 1.4760 21.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1920 2.0520 21.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8220 2.9470 20.8040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8950 2.1860 19.4950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1700 1.3960 19.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6130 1.0250 18.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7110 0.2990 17.8330 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4200 -0.1110 18.8940 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6760 -0.3820 22.9120 C 0 0 1 0 0 0 0 0 0 0 0 0 + 11.1840 -0.2150 22.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9980 -0.9790 22.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.3480 -0.7010 22.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.3280 -1.6340 20.9490 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0080 0.0490 24.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.3600 1.4590 24.4650 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8940 1.6370 24.9850 S 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2260 3.0270 24.9190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.0160 0.9560 26.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8030 0.7660 23.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1600 1.0410 23.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.9350 0.3100 22.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 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"inchi_key": "HAFJUHKWFUKUJR-OAHLLOKOSA-N", "fixed_inchi": "InChI=1/C18H18ClN3O3S/c19-12-5-6-17-14(7-12)15(9-21-26(17,24)25)18(23)22-16-10-20-8-11-3-1-2-4-13(11)16/h5-8,10,15,21H,1-4,9H2,(H,22,23)/t15-/m1/s1/f/h22H", "fixed_inchikey": "HAFJUHKWFUKUJR-RYSKXMCPNA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 41 44 0 1 0 0 0 0 0999 V2000 + 9.1740 1.0110 20.9090 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6640 -0.0290 21.3290 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2350 -0.7970 22.5250 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.4450 -0.3780 23.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7470 1.0140 24.1210 N 0 3 0 0 0 0 0 0 0 0 0 0 + 10.1360 1.1780 24.5440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7130 -0.5130 22.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1200 0.4790 23.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4740 0.7910 23.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.4190 0.1370 22.9790 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6770 -1.1960 21.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0070 -0.8430 22.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.1670 -1.5460 21.0110 Cl 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 0 + 11.8699 -1.6912 21.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 + 15.1907 0.8263 22.4537 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8049 2.0548 24.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1703 2.2054 23.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1586 0.0142 24.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.5790 -0.4294 25.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3059 -2.4232 23.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6984 -2.2243 23.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1706 -2.3968 21.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6427 -1.0351 22.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.6085 0.5039 22.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3000 2.1214 22.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4430 1.1547 21.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1027 2.5910 22.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.8643 3.2370 20.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6063 3.6526 20.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1283 1.3076 19.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9194 2.6887 18.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1845 1.0786 17.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4852 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8.6680 0.9020 21.3190 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1960 -0.2210 21.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7690 -1.1940 22.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1730 -0.7950 22.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4000 0.2330 23.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.6870 0.6660 24.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7720 0.0760 23.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2650 -1.4010 22.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5400 -0.9480 22.5360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8820 -1.6500 21.6810 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1470 -0.6860 20.7700 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4310 -0.0180 19.7630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4450 0.9390 20.1550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8270 1.7210 19.1390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2200 1.4760 17.7980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1230 0.5710 17.4350 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7020 -0.1490 18.4040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0260 1.1320 21.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0520 2.0330 21.8060 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.4470 2.7860 20.8090 C 0 0 0 0 0 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0 0 0 0 0 0 0 0 0 0 0 + 3.3692 3.2758 18.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.6870 4.9668 19.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.0386 4.2603 19.8773 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2478 6.6305 20.7518 H 0 0 0 0 0 0 0 0 0 0 0 0 + 0.5650 5.4405 21.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3386 5.6240 22.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3779 7.8616 21.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.9816 8.1379 22.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8580 7.4495 23.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7025 8.5103 24.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.2356 5.6935 24.6647 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0222 6.7338 25.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.2892 6.0321 24.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3445 4.5990 23.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 11 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 30 1 0 0 0 0 + 3 31 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 8 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 32 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 33 1 0 0 0 0 + 7 9 1 0 0 0 0 + 7 34 1 0 0 0 0 + 8 9 2 0 0 0 0 + 8 35 1 0 0 0 0 + 9 10 1 0 0 0 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"InChI=1S/C23H24ClN3O2/c24-19-5-3-4-17(12-19)13-23(28)26-22-16-25-15-18-14-20(6-7-21(18)22)29-11-10-27-8-1-2-9-27/h3-7,12,14-16H,1-2,8-11,13H2,(H,26,28)/p+1", "inchi_key": "MIPAPSMIEZDAGL-UHFFFAOYSA-O", "fixed_inchi": "InChI=1/C23H24ClN3O2/c24-19-5-3-4-17(12-19)13-23(28)26-22-16-25-15-18-14-20(6-7-21(18)22)29-11-10-27-8-1-2-9-27/h3-7,12,14-16H,1-2,8-11,13H2,(H,26,28)/p+1/fC23H25ClN3O2/h26-27H/q+1", "fixed_inchikey": "MIPAPSMIEZDAGL-ITFXMKCONA-O"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 42 44 0 0 0 0 0 0 0999 V2000 + 14.1040 -1.5050 21.5820 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8210 -0.7840 22.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1240 0.2100 23.4250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0980 0.7510 24.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7910 0.3260 23.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5270 -1.2310 22.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4890 -0.6520 23.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0530 -0.9990 22.7310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5050 -0.1590 21.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 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C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7440 0.1850 24.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1877 1.1374 25.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1134 -0.1435 23.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6923 0.5896 24.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0986 2.5909 18.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5185 0.2449 22.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7206 1.6195 17.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8218 -0.8334 18.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1060 -1.6324 21.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4249 -1.0183 23.6250 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0168 -2.1268 22.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3305 -1.9885 21.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0909 0.5046 23.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2405 1.3346 25.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9407 0.5627 24.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 9 1 0 0 0 0 + 4 5 1 0 0 0 0 + 5 25 1 0 0 0 0 + 5 26 1 0 0 0 0 + 5 27 1 0 0 0 0 + 6 7 2 0 0 0 0 + 6 28 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 10 1 0 0 0 0 + 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"InChI=1/C22H22ClN3O2/c1-28-9-8-26-13-16-6-7-17(23)10-19(16)20(14-26)22(27)25-21-12-24-11-15-4-2-3-5-18(15)21/h2-7,10-12,20H,8-9,13-14H2,1H3,(H,25,27)/p+1/t20-/m1/s1/fC22H23ClN3O2/h25-26H/q+1", "fixed_inchikey": "BDYIWAGQQMTVBW-IOAIYWRVNA-O"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 41 44 0 1 0 0 0 0 0999 V2000 + 8.6990 0.9130 21.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1160 -0.0040 21.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6250 -0.5630 22.9590 C 0 0 2 0 0 0 0 0 0 0 0 0 + 10.1380 -0.4920 23.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9340 -1.1230 22.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.3140 -1.0850 22.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7580 0.1720 24.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1370 0.2240 24.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.9000 -0.4030 23.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6350 -0.3080 23.3240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9570 -0.5350 21.1360 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4330 -1.8700 21.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6870 -2.1750 22.9360 C 0 0 0 0 0 0 0 0 0 0 0 0 + 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23.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3590 0.5330 23.8310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4330 1.2010 24.8180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0260 1.1140 24.4020 N 0 3 2 0 0 0 0 0 0 0 0 0 + 8.1140 1.8100 25.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7530 3.1870 24.7720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2200 4.2070 25.2740 O 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9960 3.2020 23.6820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8580 4.3810 22.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8940 -0.4810 22.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4030 -0.7330 22.8370 C 0 0 1 0 0 0 0 0 0 0 0 0 + 8.6610 -0.2690 24.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9020 -0.0110 21.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2710 1.1250 21.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9430 -0.6810 20.8850 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0790 -0.1980 19.8630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.8990 0.4830 20.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1150 1.1580 19.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5290 1.0730 17.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6100 0.4170 17.5540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3550 -0.1880 18.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4990 0.5420 21.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4020 1.2660 22.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6470 1.9490 21.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9830 1.8980 19.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.1500 1.2250 23.4310 N 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0110 1.9560 24.3370 S 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7240 2.8510 25.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.0100 2.4850 23.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2850 0.7030 25.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4647 -1.9892 21.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 + 14.6115 0.5874 22.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0612 1.6988 24.4132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5445 0.7112 25.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7123 2.2614 24.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9735 1.6050 23.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1946 1.2158 25.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5960 1.9201 26.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5020 2.3705 23.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1847 4.1572 22.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4399 5.2065 23.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8451 4.6722 22.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2371 -1.8130 22.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9360 -0.9160 24.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.5763 -0.3312 23.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8300 -1.6450 21.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9292 1.5718 17.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2407 -0.7100 18.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.0684 0.0045 22.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.7874 2.5245 21.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3815 2.4254 19.0134 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3940 0.3336 23.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.5034 1.1438 25.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1.8390 -0.0641 24.6748 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0572 0.2426 25.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 4 1 0 0 0 0 + 3 14 1 0 0 0 0 + 3 35 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 36 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 37 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 14 2 0 0 0 0 + 7 8 1 0 0 0 0 + 7 38 1 0 0 0 0 + 7 39 1 0 0 0 0 + 8 9 1 0 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"InChI=1S/C23H24ClN5O4S/c1-25-22(30)13-29-11-15-3-5-16(24)7-18(15)20(12-29)23(31)27-21-10-26-9-14-4-6-17(8-19(14)21)28-34(2,32)33/h3-10,20,28H,11-13H2,1-2H3,(H,25,30)(H,27,31)/p+1/t20-/m1/s1", "inchi_key": "BDCZHNBCXCBWRA-HXUWFJFHSA-O", "fixed_inchi": "InChI=1/C23H24ClN5O4S/c1-25-22(30)13-29-11-15-3-5-16(24)7-18(15)20(12-29)23(31)27-21-10-26-9-14-4-6-17(8-19(14)21)28-34(2,32)33/h3-10,20,28H,11-13H2,1-2H3,(H,25,30)(H,27,31)/p+1/t20-/m1/s1/fC23H25ClN5O4S/h25,27,29H/q+1", "fixed_inchikey": "BDCZHNBCXCBWRA-CQWPRKCCNA-O"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 37 39 0 1 0 0 0 0 0999 V2000 + 13.7570 -1.7520 21.6170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4860 -0.8590 22.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7730 0.1560 23.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4010 0.6890 23.5510 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7440 0.8220 23.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4320 0.4910 23.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1720 -1.1760 22.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1280 -0.5020 22.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6860 -0.9040 22.4450 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.5340 -2.4360 22.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1860 -0.0810 21.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7180 0.9840 20.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.0690 -0.5540 20.6280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3250 0.0510 19.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2620 0.9360 19.9580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8710 1.1980 21.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8710 2.0860 21.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2120 2.7550 20.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5470 2.5310 19.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5810 1.6180 18.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0010 1.3680 17.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.9870 0.5440 17.2540 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6200 -0.0930 18.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9643 1.5990 24.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6316 1.0122 24.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9539 -1.9524 21.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1103 -0.5309 23.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4889 -2.7093 22.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1900 -2.8977 21.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8149 -2.7952 23.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.7359 -1.4420 20.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3713 0.6880 22.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5898 2.2700 22.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4277 3.4584 20.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0204 3.0534 18.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.4846 1.8819 16.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.4185 -0.7686 17.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 7 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 5 6 2 0 0 0 0 + 5 24 1 0 0 0 0 + 6 8 1 0 0 0 0 + 6 25 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 26 1 0 0 0 0 + 8 9 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 11 1 0 0 0 0 + 9 27 1 0 0 0 0 + 10 28 1 0 0 0 0 + 10 29 1 0 0 0 0 + 10 30 1 0 0 0 0 + 11 12 2 0 0 0 0 + 11 13 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 31 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 23 1 0 0 0 0 + 15 16 1 0 0 0 0 + 15 20 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 32 1 0 0 0 0 + 17 18 1 0 0 0 0 + 17 33 1 0 0 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H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7336 2.3713 22.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.5746 3.3178 20.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3551 2.8328 18.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9336 1.6008 17.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.9315 -0.7970 18.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 20 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 7 1 0 0 0 0 + 3 13 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 31 1 0 0 0 0 + 4 32 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 33 1 0 0 0 0 + 5 34 1 0 0 0 0 + 6 14 1 0 0 0 0 + 7 8 1 0 0 0 0 + 7 35 1 0 0 0 0 + 7 36 1 0 0 0 0 + 8 9 1 0 0 0 0 + 8 37 1 0 0 0 0 + 9 10 1 0 0 0 0 + 9 12 2 0 0 0 0 + 10 11 2 0 0 0 0 + 10 38 1 0 0 0 0 + 11 39 1 0 0 0 0 + 11 40 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 17 1 0 0 0 0 + 14 15 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 41 1 0 0 0 0 + 16 18 1 0 0 0 0 + 16 42 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 43 1 0 0 0 0 + 18 19 1 0 0 0 0 + 20 21 1 0 0 0 0 + 20 44 1 0 0 0 0 + 21 22 2 0 0 0 0 + 21 30 1 0 0 0 0 + 22 23 1 0 0 0 0 + 22 27 1 0 0 0 0 + 23 24 2 0 0 0 0 + 23 45 1 0 0 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0 0 +M END +> +SAM-UNK-2684b532-12 + +> +{"isomeric_smiles": "c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F", "inchi": "InChI=1S/C14H10ClF3N2O/c15-10-3-1-2-9(6-10)7-13(21)20-12-8-19-5-4-11(12)14(16,17)18/h1-6,8H,7H2,(H,20,21)", "inchi_key": "LTODPBLUNCYZHX-UHFFFAOYSA-N", "fixed_inchi": "InChI=1/C14H10ClF3N2O/c15-10-3-1-2-9(6-10)7-13(21)20-12-8-19-5-4-11(12)14(16,17)18/h1-6,8H,7H2,(H,20,21)/f/h20H", "fixed_inchikey": "LTODPBLUNCYZHX-UYBDAZJANA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 39 42 0 1 0 0 0 0 0999 V2000 + 9.1590 1.0860 21.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.6430 0.0230 21.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.2510 -0.8470 22.5070 C 0 0 2 0 0 0 0 0 0 0 0 0 + 8.5110 -0.5320 23.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8620 0.8000 24.4140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0310 1.4920 24.9910 O 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1440 1.1980 24.2840 N 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7210 -0.5570 22.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.1080 0.5220 23.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.4550 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0 0 0 0 0 0 0 0 0 0 0 0 + 7.2456 -1.2687 21.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5932 0.5659 22.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5831 1.9034 22.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4006 2.8567 20.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2332 2.4979 18.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9196 1.4544 17.2002 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.0211 -0.8429 18.6678 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 3 0 0 0 0 + 2 3 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 5 1 0 0 0 0 + 3 6 1 0 0 0 0 + 4 5 1 0 0 0 0 + 4 34 1 0 0 0 0 + 4 35 1 0 0 0 0 + 5 36 1 0 0 0 0 + 5 37 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 38 1 0 0 0 0 + 6 39 1 0 0 0 0 + 7 8 2 0 0 0 0 + 7 9 2 0 0 0 0 + 7 10 1 0 0 0 0 + 10 11 1 0 0 0 0 + 10 12 1 0 0 0 0 + 11 15 1 0 0 0 0 + 11 40 1 0 0 0 0 + 11 41 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 42 1 0 0 0 0 + 12 43 1 0 0 0 0 + 13 14 1 0 0 0 0 + 13 21 1 0 0 0 0 + 13 44 1 0 0 0 0 + 14 15 2 0 0 0 0 + 14 18 1 0 0 0 0 + 15 16 1 0 0 0 0 + 16 17 2 0 0 0 0 + 16 45 1 0 0 0 0 + 17 19 1 0 0 0 0 + 17 46 1 0 0 0 0 + 18 19 2 0 0 0 0 + 18 47 1 0 0 0 0 + 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"YAYDSAMHSQCKIM-XMFZTVLVNA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 36 38 0 0 0 0 0 0 0999 V2000 + 14.0850 -1.5010 21.6130 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7630 -0.8360 22.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0210 0.1340 23.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9680 0.6170 24.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.6780 0.1590 24.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4830 -1.3070 22.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4180 -0.7860 23.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9970 -1.1560 22.6700 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3950 -0.2110 21.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9310 0.8580 21.3560 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2620 -0.6580 21.0660 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5690 -0.0920 19.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9490 -0.2520 18.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3250 0.3020 17.5930 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2710 1.0710 17.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4300 0.7270 20.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7690 1.3360 19.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6390 2.1490 19.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1630 2.3240 20.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9090 0.9420 21.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7800 1.7050 21.7450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1580 1.8120 23.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.1930 2.5500 23.3010 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6770 1.0440 24.0320 O 0 5 0 0 0 0 0 0 0 0 0 0 + 14.0233 0.5082 23.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1518 1.3543 25.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.8655 0.5419 24.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3114 -2.0753 21.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9917 -2.1750 22.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3822 -1.1277 23.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8662 -1.4898 21.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.8118 -0.8694 18.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7641 1.5233 17.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1461 2.6382 18.5599 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.2973 2.9493 20.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4063 0.4996 22.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 2 0 0 0 0 + 2 6 1 0 0 0 0 + 3 4 1 0 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"InChI=1/C18H13ClN2O3/c19-14-3-1-2-11(6-14)7-17(22)21-16-10-20-9-13-5-4-12(18(23)24)8-15(13)16/h1-6,8-10H,7H2,(H,21,22)(H,23,24)/p-1/fC18H12ClN2O3/h21H/q-1", "fixed_inchikey": "UKFWXTVAPKPVEE-YTKIOGQMNA-M"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 43 46 0 1 0 0 0 0 0999 V2000 + 9.0520 1.0090 21.0920 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5110 0.0230 21.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1000 -0.6730 22.8210 C 0 0 1 0 0 0 0 0 0 0 0 0 + 10.5710 -0.3890 23.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5360 -0.9520 22.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8480 -0.5210 22.2620 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0230 -1.2410 21.2090 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 13.2170 0.4750 23.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.8720 0.9770 23.2710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2790 1.0550 23.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9710 0.6140 23.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.1080 1.2000 24.8170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.7180 1.2010 24.4320 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2430 -0.1660 23.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9090 -2.0520 22.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1440 -2.9770 23.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3700 -0.5150 21.0910 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.6470 -0.0300 19.9780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5290 0.8220 20.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0670 1.1630 21.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.9920 1.9890 21.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3220 2.5120 20.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7220 2.2050 19.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8370 1.3580 19.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.3070 1.0140 17.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3440 0.2160 17.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9880 -0.2810 18.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.2576 -1.7285 21.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.5630 1.8382 24.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.1131 1.5240 25.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.5817 1.9091 23.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1933 -0.0990 23.6670 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.3241 -0.8692 24.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9621 -4.0025 23.2491 H 0 0 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0 0 0 0 + 12.8850 0.0090 23.6730 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.7970 0.3720 24.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5380 -0.1410 24.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.4480 -1.4320 22.3780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.3420 -1.0190 23.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9470 -1.3630 22.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4370 -0.2710 21.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.1990 0.5490 21.2150 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.1030 -0.2420 21.5370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.3750 0.0220 20.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.8330 -0.2090 19.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.2720 0.2680 17.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1970 1.0260 18.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.2200 0.8510 20.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.6200 1.3720 19.3210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.5560 2.2940 19.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.1300 2.7050 20.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7340 1.2860 21.7580 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7170 2.2080 21.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2240 2.6150 23.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 + 2.4160 1.9020 23.7650 O 0 0 0 0 0 0 0 0 0 0 0 0 + 3.6690 3.7670 23.7280 N 0 0 0 0 0 0 0 0 0 0 0 0 + 4.5510 4.7210 23.0560 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.3260 4.1270 25.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.8623 0.4285 23.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.9298 1.0569 25.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.6990 0.1455 24.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3331 -2.1658 21.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9703 -2.3192 22.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.2775 -1.4509 23.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5529 -0.4348 22.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7138 -0.8240 18.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7303 1.4045 17.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.0751 2.6771 18.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 + 2.3278 3.4247 20.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.1686 0.8877 22.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.7512 5.5705 23.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4989 4.2256 22.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.0663 5.0843 22.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.7800 5.0973 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"InChI=1/C22H18ClFN4O3/c1-25-20(29)11-28-10-18(17-6-13(23)3-5-15(17)22(28)31)21(30)27-19-9-26-8-12-2-4-14(24)7-16(12)19/h2-9,18H,10-11H2,1H3,(H,25,29)(H,27,30)/t18-/m1/s1/f/h25,27H", "fixed_inchikey": "ZCROYMPHCXUWGH-JYEZJMDJNA-N"} + +> +sdf + +$$$$ +LIG(A-307) + -OEChem-04102416203D + + 34 36 0 0 0 0 0 0 0999 V2000 + 9.3540 0.9450 21.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.8330 -0.0960 21.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.4580 -0.9340 22.6240 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.9300 -0.6360 22.7850 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.8680 -1.3060 22.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1910 -0.9600 22.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0780 -1.5390 21.2650 F 0 0 0 0 0 0 0 0 0 0 0 0 + 13.6560 -0.0070 22.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3590 0.3370 23.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.7030 0.6130 23.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1170 1.5280 24.6870 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.6800 -0.5920 21.0370 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9030 -0.0720 19.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.7580 0.7110 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-0.8001 18.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 2 0 0 0 0 + 2 3 1 0 0 0 0 + 2 12 1 0 0 0 0 + 3 4 1 0 0 0 0 + 3 23 1 0 0 0 0 + 3 24 1 0 0 0 0 + 4 5 2 0 0 0 0 + 4 9 1 0 0 0 0 + 5 6 1 0 0 0 0 + 5 25 1 0 0 0 0 + 6 7 1 0 0 0 0 + 6 8 2 0 0 0 0 + 8 10 1 0 0 0 0 + 8 26 1 0 0 0 0 + 9 10 2 0 0 0 0 + 9 27 1 0 0 0 0 + 10 11 1 0 0 0 0 + 12 13 1 0 0 0 0 + 12 28 1 0 0 0 0 + 13 14 2 0 0 0 0 + 13 22 1 0 0 0 0 + 14 15 1 0 0 0 0 + 14 19 1 0 0 0 0 + 15 16 2 0 0 0 0 + 15 29 1 0 0 0 0 + 16 17 1 0 0 0 0 + 16 30 1 0 0 0 0 + 17 18 2 0 0 0 0 + 17 31 1 0 0 0 0 + 18 19 1 0 0 0 0 + 18 32 1 0 0 0 0 + 19 20 2 0 0 0 0 + 20 21 1 0 0 0 0 + 20 33 1 0 0 0 0 + 21 22 2 0 0 0 0 + 22 34 1 0 0 0 0 +M END +> +RAL-THA-2d450e86-16 + +> +{"isomeric_smiles": "c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)F)F", "inchi": "InChI=1S/C17H12F2N2O/c18-13-5-11(6-14(19)8-13)7-17(22)21-16-10-20-9-12-3-1-2-4-15(12)16/h1-6,8-10H,7H2,(H,21,22)", "inchi_key": "RXQWWUHGRJKJHB-UHFFFAOYSA-N", "fixed_inchi": 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"InChI=1/C19H16ClN3O/c20-13-5-6-17-16(9-13)15(7-8-22-17)19(24)23-18-11-21-10-12-3-1-2-4-14(12)18/h1-6,9-11,15,22H,7-8H2,(H,23,24)/t15-/m1/s1/f/h23H", "fixed_inchikey": "TUZBEGQKTWHIIP-UEBCHADLNA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 34 36 0 0 0 0 0 0 0999 V2000 + 9.0090 0.8420 21.0820 O 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4650 -0.1890 21.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0580 -1.0440 22.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.5110 -0.7280 22.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5170 -1.4120 22.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8510 -1.1230 22.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.8700 0.2580 23.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.1990 0.5600 23.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.1560 -0.1460 23.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 + 14.4620 0.0890 23.6000 F 0 0 0 0 0 0 0 0 0 0 0 0 + 7.3040 -0.6570 20.9790 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5610 -0.1220 19.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4510 0.7250 20.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9700 0.9580 21.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 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"InChI=1/C17H13FN2O/c18-14-7-5-12(6-8-14)9-17(21)20-16-11-19-10-13-3-1-2-4-15(13)16/h1-8,10-11H,9H2,(H,20,21)/f/h20H", "fixed_inchikey": "XYWOJIRBYMBSKX-UYBDAZJANA-N"} + +> +sdf + +$$$$ +LIG(A-306) + -OEChem-04102416203D + + 34 36 0 0 0 0 0 0 0999 V2000 + 14.0990 -1.4320 21.4400 Cl 0 0 0 0 0 0 0 0 0 0 0 0 + 12.8010 -0.8230 22.4260 C 0 0 0 0 0 0 0 0 0 0 0 0 + 13.0810 0.1010 23.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 + 12.0330 0.6030 24.1660 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.7310 0.1960 23.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 + 11.5110 -1.2460 22.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 + 10.4530 -0.7160 22.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0260 -1.0730 22.5450 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4170 -0.1570 21.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 + 8.9240 0.9300 21.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 + 7.2930 -0.6380 20.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 + 6.5780 -0.0340 19.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9750 -0.2470 18.5390 C 0 0 0 0 0 0 0 0 0 0 0 0 + 6.4100 0.3590 17.4860 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.4060 1.2130 17.7190 C 0 0 0 0 0 0 0 0 0 0 0 0 + 5.5120 0.8520 20.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8600 1.2720 21.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 + 5.0890 0.9230 22.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 + 4.8950 1.5130 18.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8860 2.3060 19.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 + 3.8660 2.1580 20.8970 N 0 0 0 0 0 0 0 0 0 0 0 0 + 14.0952 0.4251 23.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 + 12.2296 1.3140 24.9548 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.9225 0.5936 24.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 + 11.3249 -1.9843 21.4020 H 0 0 0 0 0 0 0 0 0 0 0 0 + 9.0105 -2.1021 22.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 + 8.4151 -1.0163 23.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.9337 -1.5014 21.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 + 7.7834 -0.9393 18.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9587 1.7054 16.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 + 6.1116 1.2093 22.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.3670 1.4571 23.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 + 4.9613 -0.1616 22.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 + 3.2157 2.9525 19.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 + 1 2 1 0 0 0 0 + 2 3 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+ 18 19 2 0 0 0 0 + 18 34 1 0 0 0 0 + 19 20 1 0 0 0 0 + 19 35 1 0 0 0 0 + 20 21 2 0 0 0 0 + 20 36 1 0 0 0 0 + 21 22 1 0 0 0 0 + 21 37 1 0 0 0 0 + 22 23 2 0 0 0 0 + 23 24 1 0 0 0 0 + 23 38 1 0 0 0 0 + 24 25 2 0 0 0 0 + 25 39 1 0 0 0 0 +M END +> +MAT-POS-a13804f0-3 + +> +{"isomeric_smiles": "c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl", "inchi": "InChI=1S/C19H14ClFN2O2/c20-15-7-14-13(5-6-25-18(14)8-16(15)21)19(24)23-17-10-22-9-11-3-1-2-4-12(11)17/h1-4,7-10,13H,5-6H2,(H,23,24)/t13-/m1/s1", "inchi_key": "NNQIVNFMEXUPCH-CYBMUJFWSA-N", "fixed_inchi": "InChI=1/C19H14ClFN2O2/c20-15-7-14-13(5-6-25-18(14)8-16(15)21)19(24)23-17-10-22-9-11-3-1-2-4-12(11)17/h1-4,7-10,13H,5-6H2,(H,23,24)/t13-/m1/s1/f/h23H", "fixed_inchikey": "NNQIVNFMEXUPCH-AGEDDRTLNA-N"} + +> +sdf + +$$$$ diff --git a/examples/chemical_series_clustering.ipynb b/examples/chemical_series_clustering.ipynb new file mode 100644 index 0000000..30905fe --- /dev/null +++ b/examples/chemical_series_clustering.ipynb @@ -0,0 +1,672 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Introduction" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Imports" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from pathlib import Path\n", + "from harbor.plotting.ligands import plot_aligned_ligands" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "In order to avoiding having this repo depend directly on the asapdiscovery repo, I'm going to comment this out, but we'll use a test example from the covid moonshot molecules:\n", + "```\n", + "from asapdiscovery.data.testing.test_resources import fetch_test_file\n", + "mypath = fetch_test_file(\"Mpro_combined_labeled.sdf\")\n", + "``` " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "mypath = Path(\"../data/Mpro_combined_labeled.sdf\")" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "collapsed": false + }, + "source": [ + "## use p-series curated subset" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "mypath = Path(\"../data/combined_3d.sdf\")" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "I'm copying this code from the asapdiscovery repo.\n", + "Once that is conda installable, I'll make that a dep of this repo and use those tools for loading molecules" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Load Molecules" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from rdkit import Chem\n", + "mols = Chem.SDMolSupplier(str(mypath))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "mols = [mol for mol in mols]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import mols2grid" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# define the grid to show the scaffolds\n", + "grid = mols2grid.display(mols)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "grid" + ] + }, + { + "cell_type": "markdown", + "metadata": { + "collapsed": false + }, + "source": [ + "# MCSS-based Clustering" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "from harbor.clustering.hierarchical import ClusterResults, ClusterCenter, HeirarchicalClustering\n", + "from openeye import oechem\n", + "import random" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "mol: Chem.Mol = mols[0]\n", + "mol.GetPropsAsDict()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "oemols = []\n", + "mol_ids = []\n", + "for rdkit_mol in random.sample(mols, 15):\n", + " smiles = Chem.MolToSmiles(rdkit_mol)\n", + " properties = rdkit_mol.GetPropsAsDict()\n", + " mol_ids.append(properties[\"compound_name\"])\n", + " mol = oechem.OEMol()\n", + " oechem.OESmilesToMol(mol, smiles)\n", + " oemols.append(mol)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "from harbor.clustering import hierarchical as h\n", + "from importlib import reload\n", + "reload(h)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "clusterer = h.HeirarchicalClustering(molecules=oemols, mol_ids=mol_ids)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "clusterer" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "clusters = clusterer.cluster(max_iterations=50, cutoff=15)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "def get_descendents(cluster):\n", + " descendents = []\n", + " for child in cluster.children:\n", + " if isinstance(child, str):\n", + " descendents.append(cluster)\n", + " else:\n", + " descendents.extend(get_descendents(child))\n", + " return descendents" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "from harbor.plotting import ligands as l\n", + "reload(l)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "clusters.keys()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "len(mol_ids)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "len(set(mol_ids))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "children = {desc.cluster_id: desc for cluster_id, cluster in clusters.items() for desc in cluster.children}" + ] + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "children" + ], + "metadata": { + "collapsed": false + }, + "execution_count": null + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "grandchildren = {desc.cluster_id: desc for cluster_id, cluster in children.items() for desc in cluster.children}" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "greatgrandchildren= {desc.cluster_id: desc for cluster_id, cluster in grandchildren.items() for desc in cluster.children}" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "greatgreatgrandchildren = {desc.cluster_id: desc for cluster_id, cluster in greatgrandchildren.items() for desc in cluster.children if not cluster.height == 0}" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "l5 = {desc.cluster_id: desc for cluster_id, cluster in greatgreatgrandchildren.items() for desc in cluster.children if not cluster.height == 0}" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "current_level_clusters = {desc.cluster_id: desc for cluster_id, cluster in l5.items() for desc in cluster.children if not cluster.height == 0}" + ] + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "current_level_clusters = grandchildren" + ], + "metadata": { + "collapsed": false + }, + "execution_count": null + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "for i in range(6, 19):\n", + " current_level_clusters = {desc.cluster_id: desc for cluster_id, cluster in current_level_clusters.items() for desc in cluster.children if not cluster.height == 0}\n", + " ids_found = []\n", + " for cluster_id, cluster in current_level_clusters.items():\n", + " print(f\"Cluster {cluster_id}\")\n", + " descendents, _, _ = get_descendents(cluster)\n", + " print(f\"Children: {len(descendents)}\")\n", + " mols = []\n", + " for desc in descendents:\n", + " mol = desc.repr\n", + " mol.SetTitle(desc.children[0])\n", + " mols.append(mol)\n", + " l.plot_ligands_with_mcs(filename=f\"cluster_{cluster_id}.png\", mols=mols, mcs_mol=cluster.repr, reference=\"largest\")\n", + " ids_found.extend([desc.children[0] for desc in descendents])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "total_mols_found = []\n", + "for cluster_id, cluster in greatgreatgrandchildren.items():\n", + " total_mols_found.extend([desc.children[0] for desc in get_descendents(cluster)])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "greatgreatgrandchildren.keys()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "len(total_mols_found)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "len(set(total_mols_found))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "collapsed": false + }, + "outputs": [], + "source": [ + "set(ids_found)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "set(mol_ids) - set(ids_found)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Try building a graph" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def get_descendents(cluster):\n", + " descendents = []\n", + " full_cluster_dict = {}\n", + " pairs = []\n", + " heights = []\n", + "\n", + " if cluster.height > 0:\n", + " pairs.append([child.cluster_id for child in cluster.children])\n", + " heights.append(cluster.height)\n", + " \n", + " for child in cluster.children:\n", + "\n", + " if isinstance(child, str):\n", + " descendents.append(cluster)\n", + " full_cluster_dict[child] = cluster\n", + " else:\n", + " childrens_descendents, childrens_full_cluster_dict, childrens_pairs, childrens_heights = get_descendents(child)\n", + " descendents.extend(childrens_descendents)\n", + " full_cluster_dict[child.cluster_id] = child\n", + " full_cluster_dict.update(childrens_full_cluster_dict)\n", + " pairs.extend(childrens_pairs)\n", + " heights.extend(childrens_heights)\n", + " return descendents, full_cluster_dict, pairs, heights" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "desc, id_dict, pairs, heights = get_descendents(clusters['19_0'])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "clusters['19_0'].height" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "len(desc)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "len(set(id_list))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "len(id_list)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "len(clusters)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "clusters.keys()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import json" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "with open(\"id_dict.json\", 'w') as f:\n", + " json.dump(list(id_dict.keys()), f)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "with open(\"pairs.json\", 'w') as f:\n", + " json.dump(pairs, f)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import numpy as np\n", + "sorted_cluster_ids = np.sort(np.array(list(id_dict.keys())))" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# sort pairs" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "pair_array = np.array(pairs)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "heights_array = np.array(heights)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## sort the pairs by the heights" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "sorted_pair_array = pair_array[np.argsort(heights_array)]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "merges = [(int(np.where(sorted_cluster_ids == i)[0][0]), int(np.where(sorted_cluster_ids == j)[0][0])) for i, j in sorted_pair_array]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "with open(\"merges.json\", 'w') as f:\n", + " json.dump(merges, f)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.14" + } + }, + "nbformat": 4, + "nbformat_minor": 4 +} diff --git a/examples/cluster_0_ALP-POS-64a710fa-1.png b/examples/cluster_0_ALP-POS-64a710fa-1.png new file mode 100644 index 0000000..7aacafa Binary files /dev/null and b/examples/cluster_0_ALP-POS-64a710fa-1.png differ diff --git a/examples/cluster_0_ALP-POS-8b8a49e1-4.png b/examples/cluster_0_ALP-POS-8b8a49e1-4.png new file mode 100644 index 0000000..a60cbd0 Binary files /dev/null and b/examples/cluster_0_ALP-POS-8b8a49e1-4.png differ diff --git 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Traceback (most recent call last)", + "Cell \u001B[0;32mIn[5], line 1\u001B[0m\n\u001B[0;32m----> 1\u001B[0m \u001B[38;5;28;01mfrom\u001B[39;00m \u001B[38;5;21;01masapdiscovery\u001B[39;00m\u001B[38;5;21;01m.\u001B[39;00m\u001B[38;5;21;01mdata\u001B[39;00m\u001B[38;5;21;01m.\u001B[39;00m\u001B[38;5;21;01mreaders\u001B[39;00m\u001B[38;5;21;01m.\u001B[39;00m\u001B[38;5;21;01mmolfile\u001B[39;00m \u001B[38;5;28;01mimport\u001B[39;00m MolFileFactory\n", + "\u001B[0;31mModuleNotFoundError\u001B[0m: No module named 'asapdiscovery'" + ] + } + ], + "source": [ + "from asapdiscovery.data.readers.molfile import MolFileFactory" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-05T15:40:04.801231Z", + "start_time": "2024-09-05T15:40:04.775211Z" + } + }, + "id": "91b666f301810f3", + "execution_count": 5 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "1" + ], + "metadata": { + "collapsed": false + }, + "id": "c9c6b634bace107e" + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.6" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/examples/id_dict.json b/examples/id_dict.json new file mode 100644 index 0000000..815fb5a --- /dev/null +++ b/examples/id_dict.json @@ -0,0 +1 @@ +["18_0", "16_0", "15_0", "14_0", "13_1", "12_1", "7_2", "6_2", "5_3", "4_6", "3_10", "2_15", "1_22", "0_EDG-MED-5d232de5-3", "EDG-MED-5d232de5-3", "0_RAL-THA-4aa06b95-1", "RAL-THA-4aa06b95-1", "1_37", "0_RAL-THA-8416115c-5", "RAL-THA-8416115c-5", "0_RAL-THA-8416115c-13", "RAL-THA-8416115c-13", "0_EDG-MED-5d232de5-6", "EDG-MED-5d232de5-6", "2_34", "1_60", "0_MAT-POS-86c60949-2", "MAT-POS-86c60949-2", "0_MIC-UNK-45817b9b-1", 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"2_3"], ["1_5", "0_MAT-POS-dc2604c4-1"], ["0_MAT-POS-4223bc15-12", "0_EDJ-MED-be9e6f63-3"], ["1_6", "0_EDJ-MED-4fff0a85-1"], ["0_EDJ-MED-968bafd9-1", "0_EDJ-MED-76744c27-4"], ["2_28", "1_42"], ["1_43", "1_47"], ["0_MAT-POS-4223bc15-11", "0_EDJ-MED-1981ceba-4"], ["0_EDJ-MED-1981ceba-3", "0_EDJ-MED-1981ceba-2"], ["0_MAT-POS-4223bc15-3", "0_MAT-POS-4223bc15-30"], ["6_3", "0_MAT-POS-3ccb8ef6-1"], ["5_4", "0_EDJ-MED-12c4873b-5"], ["4_9", "0_MAT-POS-4223bc15-28"], ["3_14", "2_18"], ["2_21", "2_30"], ["1_31", "1_44"], ["0_MAT-POS-e119ab4f-3", "0_MAT-POS-5cd9ea36-15"], ["0_MAT-POS-4223bc15-23", "0_EDJ-MED-7889e8da-3"], ["1_52", "1_56"], ["0_ALP-POS-6f6ae286-5", "0_EDJ-MED-7889e8da-5"], ["0_MAT-POS-5cd9ea36-14", "0_MAT-POS-2e8b2191-10"], ["1_27", "0_MAT-POS-5cd9ea36-13"], ["0_EDJ-MED-43f8f7d6-4", "0_EDJ-MED-43f8f7d6-6"], ["2_19", "0_EDJ-MED-12c4873b-2"], ["1_28", "1_65"], ["0_MAT-POS-dd3ad2b5-2", "0_MAT-POS-4223bc15-40"], ["0_MAT-POS-dd3ad2b5-3", "0_MAT-POS-4223bc15-18"], ["0_MAT-POS-fb82b63d-1", "0_MAT-POS-fb82b63d-3"], ["7_10", "6_7"], ["1_51", "0_ALP-POS-a577c8a2-1"], ["0_ALP-POS-1cbc2fae-1", "0_ALP-POS-1cbc2fae-2"], ["4_10", "0_MAT-POS-e119ab4f-5"], ["3_15", "0_MAT-POS-2e8b2191-11"], ["2_22", "2_23"], ["1_32", "1_50"], ["0_MAT-POS-2e8b2191-12", "0_EDG-MED-ee636701-1"], ["0_MAT-POS-a54ce14d-2", "0_MAT-POS-e119ab4f-2"], ["1_33", "0_MAT-POS-e119ab4f-1"], ["0_EDJ-MED-e69ed63d-13", "0_EDJ-MED-e69ed63d-1"], ["1_4", "0_RAL-THA-4aa06b95-7"], ["0_EDJ-MED-2f867453-1", "0_EDJ-MED-9e38fd34-1"], ["8_2", "6_8"], ["7_4", "7_6"], ["6_4", "2_38"], ["5_5", "4_5"], ["4_11", "1_25"], ["3_16", "0_ALP-UNI-8e43a71e-8"], ["2_25", "1_10"], ["1_35", "0_EDG-MED-ba1ac7b9-11"], ["0_EDG-MED-ba1ac7b9-13", "0_KAD-UNI-80f122c8-2"], ["0_EDG-MED-ba1ac7b9-19", "0_EDG-MED-ba1ac7b9-21"], ["0_MAT-POS-5d65ec79-2", "0_MAT-POS-5d65ec79-1"], ["3_9", "2_5"], ["2_13", "0_MAT-POS-e6dd326d-6"], ["1_19", "0_MAT-POS-e6dd326d-8"], ["0_EDG-MED-70ae9412-1", "0_EDG-MED-70ae9412-2"], ["1_9", "0_ALP-POS-9c80c481-1"], ["0_EDG-MED-971238d3-5", "0_EDJ-MED-8c98ee63-2"], ["0_EDJ-MED-c3ea9889-6", "0_EDG-MED-971238d3-4"], ["6_6", "0_EDG-MED-971238d3-1"], ["5_8", "0_MAT-POS-932d1078-3"], ["3_6", "0_EDG-MED-10fcb19e-1"], ["2_10", "1_61"], ["1_15", "1_57"], ["0_PET-UNK-29afea89-2", "0_ALP-POS-fe871b40-11"], ["0_ALP-POS-6f6ae286-3", "0_EDJ-MED-6bf93aa8-1"], ["0_EDJ-MED-611d11e7-4", "0_EDJ-MED-d08626de-3"], ["1_1", "0_ALP-POS-ce760d3f-2"], ["0_MAT-POS-e69ad64a-2", "0_VLA-UCB-50c39ae8-7"], ["10_1", "5_9"], ["9_3", "3_23"], ["8_3", "4_8"], ["7_5", "3_5"], ["6_5", "0_MAT-POS-8695a11f-1"], ["5_7", "3_2"], ["3_0", "0_MAT-POS-e48723dc-2"], ["2_1", "0_ALP-POS-133e7cd9-2"], ["1_2", "1_7"], ["0_MAT-POS-50a80394-2", "0_MAT-POS-50a80394-1"], ["0_MAT-POS-853c0ffa-9", "0_EDJ-MED-8bb691af-6"], ["2_4", "0_ALP-POS-e0fe77e5-13"], ["1_8", "0_VLA-UCB-50c39ae8-2"], ["0_ALP-POS-477dc5b7-4", "0_ALP-POS-477dc5b7-5"], ["2_8", "1_39"], ["1_13", "0_PET-UNK-c9c1e0d8-3"], ["0_EDG-MED-5d232de5-7", "0_EDG-MED-5d232de5-8"], ["0_ALP-UNI-3735e77e-1", "0_ALP-POS-ce760d3f-8"], ["3_13", "1_26"], ["2_20", "0_EDJ-MED-705e09b8-1"], ["1_30", "0_ALP-POS-ecbed2ba-12"], ["0_MAT-POS-1bed62cf-3", "0_MAT-POS-c7726e07-5"], ["0_EDG-MED-b1ef7fe3-1", "0_EDJ-MED-8bb691af-8"], ["1_20", "0_MAT-POS-8293a91a-8"], ["0_VLA-UCB-34f3ed0c-11", "0_BEN-BAS-c2bc0d80-7"], ["3_19", "0_ERI-UCB-ce40166b-17"], ["2_31", "0_ERI-UCB-d6de1f3c-2"], ["1_54", "0_ALP-POS-64a710fa-1"], ["0_ALP-POS-c3a96089-4", "0_MAT-POS-6c284e65-1"], ["13_2", "11_1"], ["12_2", "2_0"], ["2_24", "1_49"], ["1_34", "1_40"], ["0_JIN-POS-6dc588a4-6", "0_PET-UNK-8df914d1-2"], ["0_TRY-UNI-2eddb1ff-7", "0_SAM-UNK-2684b532-12"], ["0_JAN-GHE-5a013bed-2", "0_MAT-POS-bfb445d4-2"], ["1_0", "0_BRU-THA-92256091-17"], ["0_MAT-POS-f2460aef-1", "0_LON-WEI-adc59df6-47"], ["10_2", "9_0"], ["8_5", "0_RUB-POS-1325a9ea-14"], ["0_RAL-THA-2d450e86-30", "0_VLA-UNK-82501c2c-1"], ["8_0", "0_MIC-UNK-08cd9c58-1"], ["7_0", "1_58"], ["6_0", "4_4"], ["5_1", "5_6"], ["4_1", "4_2"], ["3_3", "3_11"], ["2_6", "2_9"], ["1_11", "0_MAT-POS-90fd5f68-22"], ["0_MAT-POS-90fd5f68-28", "0_PET-UNK-d899bab6-1"], ["1_14", "1_18"], ["0_MAT-POS-90fd5f68-7", "0_RAL-THA-2d450e86-6"], ["0_LON-WEI-9739a092-6", "0_LON-WEI-9739a092-9 "], ["2_16", "2_26"], ["1_23", "1_53"], ["0_PET-UNK-bb7ffe78-1", "0_RAL-THA-2d450e86-17"], ["0_ADA-UCB-6c2cb422-1", "0_ALP-POS-6479a3a9-2"], ["1_38", "0_PET-UNK-7fb4f80a-1"], ["0_MAT-POS-90fd5f68-13", "0_MAT-POS-90fd5f68-14"], ["3_4", "0_MAT-POS-fce787c2-6"], ["2_7", "2_14"], ["1_12", "0_MAT-POS-fce787c2-3"], ["0_MAT-POS-fce787c2-5", "0_MAT-POS-1f3f1a6f-1"], ["1_21", "0_MAT-POS-fce787c2-4"], ["0_MAT-POS-de59a476-4", "0_MAT-POS-de59a476-2"], ["4_12", "4_13"], ["3_18", "3_21"], ["2_29", "2_36"], ["1_46", "0_MAT-POS-c20a539d-4"], ["0_MAT-POS-90fd5f68-2", "0_MAT-POS-90fd5f68-38"], ["1_63", "0_PET-UNK-7fb4f80a-2"], ["0_PET-UNK-b38839dc-1", "0_MAT-POS-90fd5f68-31"], ["2_37", "1_48"], ["1_64", "0_MAT-POS-7174c657-5"], ["0_MAT-POS-e9e99895-13", "0_MAT-POS-e9e99895-2"], ["0_MAT-POS-e9e99895-11", "0_MAT-POS-e9e99895-6"], ["3_20", "0_RUB-POS-1325a9ea-4"], ["2_33", "0_MAT-POS-90fd5f68-37"], ["1_59", "0_MAT-POS-90fd5f68-19"], ["0_MAT-POS-90fd5f68-20", "0_MAT-POS-90fd5f68-21"], ["3_8", "2_40"], ["2_12", "2_39"], ["1_17", "0_RAL-THA-2d450e86-16"], ["0_RAL-THA-2d450e86-26", "0_RAL-THA-2d450e86-10"], ["0_RAL-THA-2d450e86-12", "0_RAL-THA-2d450e86-13"], ["0_RAL-THA-2d450e86-1", "0_RAL-THA-2d450e86-7"], ["0_MAT-POS-afd4d4fd-2", "0_RAL-THA-2d450e86-33"]] \ No newline at end of file diff --git a/examples/plotting_the_graph.ipynb b/examples/plotting_the_graph.ipynb new file mode 100644 index 0000000..15a13b0 --- /dev/null +++ b/examples/plotting_the_graph.ipynb @@ -0,0 +1,114 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": { + "ExecuteTime": { + "end_time": "2024-09-05T15:33:00.885302Z", + "start_time": "2024-09-05T15:33:00.619446Z" + } + }, + "outputs": [ + { + "ename": "ModuleNotFoundError", + "evalue": "No module named 'igraph'", + "output_type": "error", + "traceback": [ + "\u001B[0;31m---------------------------------------------------------------------------\u001B[0m", + "\u001B[0;31mModuleNotFoundError\u001B[0m Traceback (most recent call last)", + "Cell \u001B[0;32mIn[1], line 1\u001B[0m\n\u001B[0;32m----> 1\u001B[0m \u001B[38;5;28;01mimport\u001B[39;00m \u001B[38;5;21;01migraph\u001B[39;00m \u001B[38;5;28;01mas\u001B[39;00m \u001B[38;5;21;01mig\u001B[39;00m\n\u001B[1;32m 2\u001B[0m \u001B[38;5;28;01mimport\u001B[39;00m \u001B[38;5;21;01mjson\u001B[39;00m\n", + "\u001B[0;31mModuleNotFoundError\u001B[0m: No module named 'igraph'" + ] + } + ], + "source": [ + "import igraph as ig\n", + "import json" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "with open(\"merges.json\", 'r') as f:\n", + " merges = json.load(f)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "merges" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "dg = ig.Dendrogram(merges=merges)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "len(merges)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "dg" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "ig.plot(dg)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "harbor", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.10.14" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/examples/run_clustering.py b/examples/run_clustering.py new file mode 100644 index 0000000..2738a25 --- /dev/null +++ b/examples/run_clustering.py @@ -0,0 +1,59 @@ +from pathlib import Path +from argparse import ArgumentParser +import random +from rdkit import Chem +from openeye import oechem +from harbor.clustering import hierarchical as h + + +def get_args(): + parser = ArgumentParser() + parser.add_argument( + "-i", + "--input_sdf", + type=Path, + help="Path to input SDF file containing ligands", + ) + parser.add_argument( + "-o", + "--output_dir", + type=Path, + help="Path to output directory", + ) + parser.add_argument( + "--max_iterations", + type=int, + default=50, + description="Maximum number of iterations for clustering", + ) + parser.add_argument( + "--cutoff", + type=float, + default=15, + description="Number of atoms to use to cluster molecules", + ) + return parser.parse_args() + + +def main(): + args = get_args() + + mols = Chem.SDMolSupplier(str(args.input_sdf)) + + oemols = [] + mol_ids = [] + for rdkit_mol in random.sample(mols, 15): + smiles = Chem.MolToSmiles(rdkit_mol) + properties = rdkit_mol.GetPropsAsDict() + mol_ids.append(properties["compound_name"]) + mol = oechem.OEMol() + oechem.OESmilesToMol(mol, smiles) + oemols.append(mol) + + clusterer = h.HeirarchicalClustering(molecules=oemols, mol_ids=mol_ids) + + clusters = clusterer.cluster(max_iterations=50, cutoff=15) + + +if __name__ == "__main__": + main() diff --git a/examples/run_scaffold_split.py b/examples/run_scaffold_split.py new file mode 100644 index 0000000..5ebf5e4 --- /dev/null +++ b/examples/run_scaffold_split.py @@ -0,0 +1,206 @@ +from argparse import ArgumentParser +from pathlib import Path +from rdkit import Chem +from rdkit.Chem.Scaffolds import MurckoScaffold +from openeye import oechem, oedepict +from collections import defaultdict +import random +import numpy as np +import tqdm + + +def get_args(): + parser = ArgumentParser() + parser.add_argument( + "-i", + "--input_sdf", + type=Path, + help="Path to input SDF file containing ligands", + ) + parser.add_argument( + "-o", + "--output_dir", + type=Path, + help="Path to output directory", + ) + return parser.parse_args() + + +def generate_scaffold(mol, include_chirality=True): + """ + Compute the Bemis-Murcko scaffold for a SMILES string. + Implementation copied from https://github.com/chemprop/chemprop. + + :param mol: A smiles string or an RDKit molecule. + :param include_chirality: Whether to include chirality. + :return: + """ + mol = Chem.MolFromSmiles(mol) if type(mol) == str else mol + + scaffold = MurckoScaffold.MurckoScaffoldSmiles( + mol=mol + ) # , includeChirality=include_chirality + + return scaffold + + +def scaffold_to_smiles(mols, use_indices): + """ + Computes scaffold for each smiles string and returns a mapping from scaffolds to sets of smiles. + Implementation copied from https://github.com/chemprop/chemprop. + + :param mols: A list of smiles strings or RDKit molecules. + :param use_indices: Whether to map to the smiles' index in all_smiles rather than mapping + to the smiles string itself. This is necessary if there are duplicate smiles. + :return: A dictionary mapping each unique scaffold to all smiles (or smiles indices) which have that scaffold. + """ + scaffolds = defaultdict(set) + for i, mol in enumerate(mols): + scaffold = generate_scaffold(mol) + if use_indices: + scaffolds[scaffold].add(i) + else: + scaffolds[scaffold].add(mol) + + return scaffolds + + +def get_murcko_scaffold_match(scaffold: oechem.OEMol, fitmol: oechem.OEMol): + # Get Match + scaffold_smiles = oechem.OEMolToSmiles(scaffold) + ss = oechem.OESubSearch(scaffold_smiles) + oechem.OEPrepareSearch(scaffold, ss) + if ss.SingleMatch(fitmol): + pattern_match = list(ss.Match(fitmol))[0] + found = True + else: + found = False + pattern_match = None + return found, pattern_match + + +def get_murcko_scaffold_match_rdkit(scaffold: Chem.Mol, fitmol: Chem.Mol): + atom_indices = fitmol.GetSubstructureMatch(scaffold) + + +def convert_to_oechem(scaffolds) -> list[dict]: + return_list = [] + for scaffold, mols in tqdm.tqdm(scaffolds.items()): + scaffold_oemol = oechem.OEMol() + oechem.OESmilesToMol(scaffold_oemol, scaffold) + mol_list = [] + for mol in mols: + smiles = Chem.MolToSmiles(mol) + oemol = oechem.OEMol() + oechem.OESmilesToMol(oemol, smiles) + mol_list.append(oemol.__copy__()) + return_list.append({"scaffold": scaffold_oemol.__copy__(), "mols": mol_list}) + return return_list + + +def plot_murcko_scaffold_aligned_ligands( + filename, + query_mols: list[oechem.OEMol], + scaffold: oechem.OEMol, + max_width: int = 4, + quantum_width=150, + quantum_height=200, +): + n_ligands = len(query_mols) + 1 + + # Prepare image + cols = min(max_width, n_ligands) + rows = int(np.ceil(n_ligands / max_width)) + image = oedepict.OEImage(quantum_width * cols, quantum_height * rows) + grid = oedepict.OEImageGrid(image, rows, cols) + opts = oedepict.OE2DMolDisplayOptions( + grid.GetCellWidth(), grid.GetCellHeight(), oedepict.OEScale_AutoScale + ) + opts.SetTitleLocation(oedepict.OETitleLocation_Bottom) + opts.SetHydrogenStyle(oedepict.OEHydrogenStyle_Hidden) + + oedepict.OEPrepareDepiction(scaffold) + + # Get Scale + minscale = float("inf") + for mol in query_mols: + oedepict.OEPrepareDepiction(mol) + minscale = min(minscale, oedepict.OEGetMoleculeScale(mol, opts)) + opts.SetScale(minscale) + + print(f"minscale: {minscale}") + + # Draw Reference + refdisp = oedepict.OE2DMolDisplay(scaffold, opts) + refcell = grid.GetCell(1, 1) + oedepict.OERenderMolecule(refcell, refdisp) + + oechem.OESuppressHydrogens(scaffold) + + for i, fitmol in enumerate(query_mols): + + # Get Match + oechem.OESuppressHydrogens(fitmol) + scaffold_smiles = oechem.OEMolToSmiles(scaffold) + ss = oechem.OESubSearch(scaffold_smiles) + oechem.OEPrepareSearch(scaffold, ss) + if ss.SingleMatch(fitmol): + pattern_match = list(ss.Match(fitmol))[0] + found = True + else: + found = False + pattern_match = None + + col = (i + 1) % max_width + 1 + row = int(np.ceil((2 + i) / max_width)) + print(f"{rows}: {row}; {cols}: {col}") + + oedepict.OEPrepareDepiction(fitmol) + + if found: + align_result = oedepict.OEPrepareAlignedDepiction( + fitmol, scaffold, pattern_match + ) + else: + align_result = oedepict.OEPrepareDepiction(fitmol) + + fitdisp = oedepict.OE2DMolDisplay(fitmol, opts) + + if found: + fitabset = oechem.OEAtomBondSet( + pattern_match.GetTargetAtoms(), pattern_match.GetTargetBonds() + ) + oedepict.OEAddHighlighting( + fitdisp, + oechem.OEBlueTint, + oedepict.OEHighlightStyle_BallAndStick, + fitabset, + ) + + fitcell = grid.GetCell(row, col) + oedepict.OERenderMolecule(fitcell, fitdisp) + oedepict.OEWriteImage(filename, image) + + +def main(): + args = get_args() + + mols = Chem.SDMolSupplier(str(args.input_sdf)) + scaffolds = scaffold_to_smiles(mols, use_indices=False) + oechem_list = convert_to_oechem(dict(scaffolds)) + + # sort list by number of mols + oechem_list = sorted(oechem_list, key=lambda x: len(x["mols"]), reverse=True) + + for i, scaffold in enumerate(oechem_list): + plot_murcko_scaffold_aligned_ligands( + filename=f"scaffold_{i}.png", + query_mols=scaffold["mols"], + scaffold=scaffold["scaffold"], + quantum_width=400, + quantum_height=400, + ) + + +if __name__ == "__main__": + main() diff --git a/examples/scaffold_split.ipynb b/examples/scaffold_split.ipynb new file mode 100644 index 0000000..1bc079e --- /dev/null +++ b/examples/scaffold_split.ipynb @@ -0,0 +1,1232 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "source": [ + "# Imports" + ], + "metadata": { + "collapsed": false + }, + "id": "db63fdfbc6e0ba66" + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "from pathlib import Path\n", + "from rdkit import Chem\n", + "from rdkit.Chem.Scaffolds import MurckoScaffold\n", + "from openeye import oechem, oedepict\n", + "from collections import defaultdict\n", + "import random\n", + "import pandas as pd\n", + "import numpy as np\n", + "import tqdm\n", + "from harbor.plotting.ligands import plot_aligned_ligands" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:19:12.741217Z", + "start_time": "2024-09-25T21:19:12.732698Z" + } + }, + "id": "3ac4d5765ee225fb", + "execution_count": 142 + }, + { + "cell_type": "markdown", + "source": [ + "## Data Loading" + ], + "metadata": { + "collapsed": false + }, + "id": "bd494581227a4a09" + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "mypath = Path(\"../data/combined_2d.sdf\")\n", + "mols = Chem.SDMolSupplier(str(mypath))" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:23:34.780412Z", + "start_time": "2024-09-25T21:23:34.775751Z" + } + }, + "id": "ba7f16d6f05fe30c", + "execution_count": 223 + }, + { + "cell_type": "markdown", + "source": [ + "# save smiles" + ], + "metadata": { + "collapsed": false + }, + "id": "c8c10c2d8755a56e" + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "from asapdiscovery.data.schema.ligand import Ligand\n", + "from asapdiscovery.data.readers.molfile import MolFileFactory" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:25:05.149748Z", + "start_time": "2024-09-25T21:25:05.139460Z" + } + }, + "id": "d4ae04c26292ada7", + "execution_count": 225 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "mff = MolFileFactory(filename=\"../data/combined_2d.sdf\")" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:25:57.459660Z", + "start_time": "2024-09-25T21:25:57.456167Z" + } + }, + "id": "67790204374ea187", + "execution_count": 227 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "ligs = mff.load()" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:26:05.354541Z", + "start_time": "2024-09-25T21:26:05.175151Z" + } + }, + "id": "3211ae477091a87a", + "execution_count": 228 + }, + { + "cell_type": "code", + "outputs": [ + { + "data": { + "text/plain": "[Ligand(compound_name='EDG-MED-5d232de5-6', ids=None, provenance=LigandProvenance(isomeric_smiles='CN1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C20H18ClN3O/c1-24-9-8-16(17-10-14(21)6-7-19(17)24)20(25)23-18-12-22-11-13-4-2-3-5-15(13)18/h2-7,10-12,16H,8-9H2,1H3,(H,23,25)/t16-/m1/s1', inchi_key='NIZLDWOVHDTVKM-MRXNPFEDSA-N', fixed_inchi='InChI=1/C20H18ClN3O/c1-24-9-8-16(17-10-14(21)6-7-19(17)24)20(25)23-18-12-22-11-13-4-2-3-5-15(13)18/h2-7,10-12,16H,8-9H2,1H3,(H,23,25)/t16-/m1/s1/f/h23H', fixed_inchikey='NIZLDWOVHDTVKM-ZJHKTUGWNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-f2460aef-1', ids=None, provenance=LigandProvenance(isomeric_smiles='CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)NCCc3cccc(c3)F)C(=O)c4ccco4', inchi='InChI=1S/C30H30FN3O3/c1-30(2,3)23-11-13-25(14-12-23)34(29(36)26-10-6-18-37-26)27(22-8-5-16-32-20-22)28(35)33-17-15-21-7-4-9-24(31)19-21/h4-14,16,18-20,27H,15,17H2,1-3H3,(H,33,35)/t27-/m1/s1', inchi_key='WPJAOHFPXGCVSV-HHHXNRCGSA-N', fixed_inchi='InChI=1/C30H30FN3O3/c1-30(2,3)23-11-13-25(14-12-23)34(29(36)26-10-6-18-37-26)27(22-8-5-16-32-20-22)28(35)33-17-15-21-7-4-9-24(31)19-21/h4-14,16,18-20,27H,15,17H2,1-3H3,(H,33,35)/t27-/m1/s1/f/h33H', fixed_inchikey='WPJAOHFPXGCVSV-WWCKWUEONA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-e69ad64a-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CCC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3COc4c3cc(cc4)Cl', inchi='InChI=1S/C21H17ClN2O3/c1-2-20(25)24(18-11-23-10-13-5-3-4-6-15(13)18)21(26)17-12-27-19-8-7-14(22)9-16(17)19/h3-11,17H,2,12H2,1H3/t17-/m1/s1', inchi_key='PKWRGHQHQAGUOY-QGZVFWFLSA-N', fixed_inchi='InChI=1/C21H17ClN2O3/c1-2-20(25)24(18-11-23-10-13-5-3-4-6-15(13)18)21(26)17-12-27-19-8-7-14(22)9-16(17)19/h3-11,17H,2,12H2,1H3/t17-/m1/s1', fixed_inchikey='PKWRGHQHQAGUOY-QGZVFWFLNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-50a80394-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CC[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6', inchi='InChI=1S/C28H27ClN4O3S/c1-2-21-15-33(25-13-31-12-19-5-3-4-6-23(19)25)26(34)28(21)17-32(14-20-7-8-22(29)11-24(20)28)37(35,36)18-27(16-30)9-10-27/h3-8,11-13,21H,2,9-10,14-15,17-18H2,1H3/t21-,28-/m0/s1', inchi_key='BPMHGPSPIBHHKD-KMRXNPHXSA-N', fixed_inchi='InChI=1/C28H27ClN4O3S/c1-2-21-15-33(25-13-31-12-19-5-3-4-6-23(19)25)26(34)28(21)17-32(14-20-7-8-22(29)11-24(20)28)37(35,36)18-27(16-30)9-10-27/h3-8,11-13,21H,2,9-10,14-15,17-18H2,1H3/t21-,28-/m0/s1', fixed_inchikey='BPMHGPSPIBHHKD-KMRXNPHXNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='BRU-CON-c4e3408a-1', ids=None, provenance=LigandProvenance(isomeric_smiles='Cc1ccncc1NC(=O)[C@@H]2CCOc3c2cc(cc3)Cl', inchi='InChI=1S/C16H15ClN2O2/c1-10-4-6-18-9-14(10)19-16(20)12-5-7-21-15-3-2-11(17)8-13(12)15/h2-4,6,8-9,12H,5,7H2,1H3,(H,19,20)/t12-/m1/s1', inchi_key='KJMNRTLNVIILOB-GFCCVEGCSA-N', fixed_inchi='InChI=1/C16H15ClN2O2/c1-10-4-6-18-9-14(10)19-16(20)12-5-7-21-15-3-2-11(17)8-13(12)15/h2-4,6,8-9,12H,5,7H2,1H3,(H,19,20)/t12-/m1/s1/f/h19H', fixed_inchikey='KJMNRTLNVIILOB-NMUGNXQVNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='PET-UNK-7fb4f80a-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CS(=O)(=O)Oc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl', inchi='InChI=1S/C18H15ClN2O4S/c1-26(23,24)25-15-6-5-13-10-20-11-17(16(13)9-15)21-18(22)8-12-3-2-4-14(19)7-12/h2-7,9-11H,8H2,1H3,(H,21,22)', inchi_key='QXFKQZYRPVUBJK-UHFFFAOYSA-N', fixed_inchi='InChI=1/C18H15ClN2O4S/c1-26(23,24)25-15-6-5-13-10-20-11-17(16(13)9-15)21-18(22)8-12-3-2-4-14(19)7-12/h2-7,9-11H,8H2,1H3,(H,21,22)/f/h21H', fixed_inchikey='QXFKQZYRPVUBJK-PKSOQXRJNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-2f867453-1', ids=None, provenance=LigandProvenance(isomeric_smiles='C[C@]1(CNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C19H16ClN3O/c1-19(11-22-16-7-6-13(20)8-15(16)19)18(24)23-17-10-21-9-12-4-2-3-5-14(12)17/h2-10,22H,11H2,1H3,(H,23,24)/t19-/m1/s1', inchi_key='GTVALCQWCWDFRA-LJQANCHMSA-N', fixed_inchi='InChI=1/C19H16ClN3O/c1-19(11-22-16-7-6-13(20)8-15(16)19)18(24)23-17-10-21-9-12-4-2-3-5-14(12)17/h2-10,22H,11H2,1H3,(H,23,24)/t19-/m1/s1/f/h23H', fixed_inchikey='GTVALCQWCWDFRA-ZRLIBOMZNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='RAL-THA-4aa06b95-7', ids=None, provenance=LigandProvenance(isomeric_smiles='COCC[C@]1(CCNc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C22H22ClN3O2/c1-28-11-9-22(8-10-25-19-7-6-16(23)12-18(19)22)21(27)26-20-14-24-13-15-4-2-3-5-17(15)20/h2-7,12-14,25H,8-11H2,1H3,(H,26,27)/t22-/m0/s1', inchi_key='KPHTXNLGFDQMPU-QFIPXVFZSA-N', fixed_inchi='InChI=1/C22H22ClN3O2/c1-28-11-9-22(8-10-25-19-7-6-16(23)12-18(19)22)21(27)26-20-14-24-13-15-4-2-3-5-17(15)20/h2-7,12-14,25H,8-11H2,1H3,(H,26,27)/t22-/m0/s1/f/h26H', fixed_inchikey='KPHTXNLGFDQMPU-LIJBUYAINA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-4223bc15-12', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CCC5)C#N', inchi='InChI=1S/C25H23ClN4O3S/c26-19-7-6-18-13-30(34(32,33)16-25(15-27)8-3-9-25)14-22(21(18)10-19)24(31)29-23-12-28-11-17-4-1-2-5-20(17)23/h1-2,4-7,10-12,22H,3,8-9,13-14,16H2,(H,29,31)/t22-/m1/s1', inchi_key='GJPHCXZDDOVJHH-JOCHJYFZSA-N', fixed_inchi='InChI=1/C25H23ClN4O3S/c26-19-7-6-18-13-30(34(32,33)16-25(15-27)8-3-9-25)14-22(21(18)10-19)24(31)29-23-12-28-11-17-4-1-2-5-20(17)23/h1-2,4-7,10-12,22H,3,8-9,13-14,16H2,(H,29,31)/t22-/m1/s1/f/h29H', fixed_inchikey='GJPHCXZDDOVJHH-ZJLLOKRPNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-968bafd9-1', ids=None, provenance=LigandProvenance(isomeric_smiles='COC1(CC1)CS(=O)(=O)N2C[C@H](c3cc(ccc3C2=O)Cl)C(=O)Nc4cncc5c4cccc5', inchi='InChI=1S/C24H22ClN3O5S/c1-33-24(8-9-24)14-34(31,32)28-13-20(19-10-16(25)6-7-18(19)23(28)30)22(29)27-21-12-26-11-15-4-2-3-5-17(15)21/h2-7,10-12,20H,8-9,13-14H2,1H3,(H,27,29)/t20-/m1/s1', inchi_key='AHKRSFUFGSQVJJ-HXUWFJFHSA-N', fixed_inchi='InChI=1/C24H22ClN3O5S/c1-33-24(8-9-24)14-34(31,32)28-13-20(19-10-16(25)6-7-18(19)23(28)30)22(29)27-21-12-26-11-15-4-2-3-5-17(15)21/h2-7,10-12,20H,8-9,13-14H2,1H3,(H,27,29)/t20-/m1/s1/f/h27H', fixed_inchikey='AHKRSFUFGSQVJJ-JDOSLRAWNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-853c0ffa-9', ids=None, provenance=LigandProvenance(isomeric_smiles='C[NH+](C)CCOc1ccc2cncc(c2c1)N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N', inchi='InChI=1S/C30H32ClN5O4S/c1-34(2)11-12-40-24-6-4-21-15-33-16-27(25(21)14-24)36-10-9-30(28(36)37)19-35(17-22-3-5-23(31)13-26(22)30)41(38,39)20-29(18-32)7-8-29/h3-6,13-16H,7-12,17,19-20H2,1-2H3/p+1/t30-/m1/s1', inchi_key='FLBSSPVVUCLCOS-SSEXGKCCSA-O', fixed_inchi='InChI=1/C30H32ClN5O4S/c1-34(2)11-12-40-24-6-4-21-15-33-16-27(25(21)14-24)36-10-9-30(28(36)37)19-35(17-22-3-5-23(31)13-26(22)30)41(38,39)20-29(18-32)7-8-29/h3-6,13-16H,7-12,17,19-20H2,1-2H3/p+1/t30-/m1/s1/fC30H33ClN5O4S/h34H/q+1', fixed_inchikey='FLBSSPVVUCLCOS-LETAFBJTNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-477dc5b7-4', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CCOc5c4cc(cc5)Cl', inchi='InChI=1S/C21H17ClN2O2/c22-15-5-6-19-17(11-15)21(8-10-26-19)7-9-24(20(21)25)18-13-23-12-14-3-1-2-4-16(14)18/h1-6,11-13H,7-10H2/t21-/m1/s1', inchi_key='ZNASZZIYVWAOJK-OAQYLSRUSA-N', fixed_inchi='InChI=1/C21H17ClN2O2/c22-15-5-6-19-17(11-15)21(8-10-26-19)7-9-24(20(21)25)18-13-23-12-14-3-1-2-4-16(14)18/h1-6,11-13H,7-10H2/t21-/m1/s1', fixed_inchikey='ZNASZZIYVWAOJK-OAQYLSRUNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDG-MED-971238d3-5', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)C[NH3+]', inchi='InChI=1S/C20H18ClN3O2/c21-14-5-6-18-16(9-14)20(12-22,7-8-26-18)19(25)24-17-11-23-10-13-3-1-2-4-15(13)17/h1-6,9-11H,7-8,12,22H2,(H,24,25)/p+1/t20-/m0/s1', inchi_key='ILSGMAUMNXSNQB-FQEVSTJZSA-O', fixed_inchi='InChI=1/C20H18ClN3O2/c21-14-5-6-18-16(9-14)20(12-22,7-8-26-18)19(25)24-17-11-23-10-13-3-1-2-4-15(13)17/h1-6,9-11H,7-8,12,22H2,(H,24,25)/p+1/t20-/m0/s1/fC20H19ClN3O2/h22,24H/q+1', fixed_inchikey='ILSGMAUMNXSNQB-YZUVJQDXNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDG-MED-ba1ac7b9-19', ids=None, provenance=LigandProvenance(isomeric_smiles='C[C@H]1c2nncn2CCN1C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6', inchi='InChI=1S/C27H25ClN6O3/c1-17-25-32-30-16-33(25)9-10-34(17)24(35)13-27(8-11-37-23-7-6-19(28)12-21(23)27)26(36)31-22-15-29-14-18-4-2-3-5-20(18)22/h2-7,12,14-17H,8-11,13H2,1H3,(H,31,36)/t17-,27-/m0/s1', inchi_key='MQGPZHKWCMCBLI-SOKVYYICSA-N', fixed_inchi='InChI=1/C27H25ClN6O3/c1-17-25-32-30-16-33(25)9-10-34(17)24(35)13-27(8-11-37-23-7-6-19(28)12-21(23)27)26(36)31-22-15-29-14-18-4-2-3-5-20(18)22/h2-7,12,14-17H,8-11,13H2,1H3,(H,31,36)/t17-,27-/m0/s1/f/h31H', fixed_inchikey='MQGPZHKWCMCBLI-RCUVWRNBNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDG-MED-0e5afe9d-1', ids=None, provenance=LigandProvenance(isomeric_smiles='Cn1c2c(cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl)[nH]c1=O', inchi='InChI=1S/C17H15ClN4O3/c1-22-15-12(7-19-8-13(15)21-17(22)24)20-16(23)10-4-5-25-14-3-2-9(18)6-11(10)14/h2-3,6-8,10H,4-5H2,1H3,(H,20,23)(H,21,24)/t10-/m1/s1', inchi_key='YNHUBGVMTXFOMC-SNVBAGLBSA-N', fixed_inchi='InChI=1/C17H15ClN4O3/c1-22-15-12(7-19-8-13(15)21-17(22)24)20-16(23)10-4-5-25-14-3-2-9(18)6-11(10)14/h2-3,6-8,10H,4-5H2,1H3,(H,20,23)(H,21,24)/t10-/m1/s1/f/h20-21H', fixed_inchikey='YNHUBGVMTXFOMC-OAIREZDJNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-90fd5f68-28', ids=None, provenance=LigandProvenance(isomeric_smiles='C[N@](c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl)S(=O)(=O)C', inchi='InChI=1S/C19H18ClN3O3S/c1-23(27(2,25)26)16-7-6-14-11-21-12-18(17(14)10-16)22-19(24)9-13-4-3-5-15(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,24)', inchi_key='NWQAGGFPSKOROJ-UHFFFAOYSA-N', fixed_inchi='InChI=1/C19H18ClN3O3S/c1-23(27(2,25)26)16-7-6-14-11-21-12-18(17(14)10-16)22-19(24)9-13-4-3-5-15(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,24)/f/h22H', fixed_inchikey='NWQAGGFPSKOROJ-QWOVJGMINA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-e0fe77e5-13', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CCNc5c4cc(cc5)Cl', inchi='InChI=1S/C22H20ClN3O/c23-16-6-7-19-18(12-16)22(9-10-25-19)8-3-11-26(21(22)27)20-14-24-13-15-4-1-2-5-17(15)20/h1-2,4-7,12-14,25H,3,8-11H2/t22-/m1/s1', inchi_key='GMEVLWIDIJTOMX-JOCHJYFZSA-N', fixed_inchi='InChI=1/C22H20ClN3O/c23-16-6-7-19-18(12-16)22(9-10-25-19)8-3-11-26(21(22)27)20-14-24-13-15-4-1-2-5-17(15)20/h1-2,4-7,12-14,25H,3,8-11H2/t22-/m1/s1', fixed_inchikey='GMEVLWIDIJTOMX-JOCHJYFZNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-fce787c2-5', ids=None, provenance=LigandProvenance(isomeric_smiles='C[NH2+][C@@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3', inchi='InChI=1S/C18H15Cl2N3O/c1-21-17(11-6-7-14(19)15(20)8-11)18(24)23-16-10-22-9-12-4-2-3-5-13(12)16/h2-10,17,21H,1H3,(H,23,24)/p+1/t17-/m0/s1', inchi_key='TXAXJHHNYJHGRH-KRWDZBQOSA-O', fixed_inchi='InChI=1/C18H15Cl2N3O/c1-21-17(11-6-7-14(19)15(20)8-11)18(24)23-16-10-22-9-12-4-2-3-5-13(12)16/h2-10,17,21H,1H3,(H,23,24)/p+1/t17-/m0/s1/fC18H16Cl2N3O/h21,23H/q+1', fixed_inchikey='TXAXJHHNYJHGRH-SAFRTJAENA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDG-MED-5d232de5-7', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2N3CC[C@H](C3=O)c4cccc(c4)Cl', inchi='InChI=1S/C19H15ClN2O/c20-15-6-3-5-13(10-15)17-8-9-22(19(17)23)18-12-21-11-14-4-1-2-7-16(14)18/h1-7,10-12,17H,8-9H2/t17-/m0/s1', inchi_key='RNKBROMGPBKNFK-KRWDZBQOSA-N', fixed_inchi='InChI=1/C19H15ClN2O/c20-15-6-3-5-13(10-15)17-8-9-22(19(17)23)18-12-21-11-14-4-1-2-7-16(14)18/h1-7,10-12,17H,8-9H2/t17-/m0/s1', fixed_inchikey='RNKBROMGPBKNFK-KRWDZBQONA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-90fd5f68-7', ids=None, provenance=LigandProvenance(isomeric_smiles='CN(C)c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl', inchi='InChI=1S/C19H18ClN3O/c1-23(2)16-6-7-17-14(10-16)11-21-12-18(17)22-19(24)9-13-4-3-5-15(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,24)', inchi_key='VLCYSYPHYNBYLW-UHFFFAOYSA-N', fixed_inchi='InChI=1/C19H18ClN3O/c1-23(2)16-6-7-17-14(10-16)11-21-12-18(17)22-19(24)9-13-4-3-5-15(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,24)/f/h22H', fixed_inchikey='VLCYSYPHYNBYLW-QWOVJGMINA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='PET-UNK-29afea89-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C20H17ClN2O3/c1-25-20(8-9-26-18-7-6-14(21)10-16(18)20)19(24)23-17-12-22-11-13-4-2-3-5-15(13)17/h2-7,10-12H,8-9H2,1H3,(H,23,24)/t20-/m0/s1', inchi_key='FRAUGLSYTUOOAF-FQEVSTJZSA-N', fixed_inchi='InChI=1/C20H17ClN2O3/c1-25-20(8-9-26-18-7-6-14(21)10-16(18)20)19(24)23-17-12-22-11-13-4-2-3-5-15(13)17/h2-7,10-12H,8-9H2,1H3,(H,23,24)/t20-/m0/s1/f/h23H', fixed_inchikey='FRAUGLSYTUOOAF-LVSCZHILNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-5cd9ea36-22', ids=None, provenance=LigandProvenance(isomeric_smiles='CN(CCOC)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl', inchi='InChI=1S/C23H25ClN4O4S/c1-27(9-10-32-2)33(30,31)28-14-17-7-8-18(24)11-20(17)21(15-28)23(29)26-22-13-25-12-16-5-3-4-6-19(16)22/h3-8,11-13,21H,9-10,14-15H2,1-2H3,(H,26,29)/t21-/m1/s1', inchi_key='WMOVBRSKQFDZDB-OAQYLSRUSA-N', fixed_inchi='InChI=1/C23H25ClN4O4S/c1-27(9-10-32-2)33(30,31)28-14-17-7-8-18(24)11-20(17)21(15-28)23(29)26-22-13-25-12-16-5-3-4-6-19(16)22/h3-8,11-13,21H,9-10,14-15H2,1-2H3,(H,26,29)/t21-/m1/s1/f/h26H', fixed_inchikey='WMOVBRSKQFDZDB-GECCEJMXNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-78e1d523-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCSc4c3cc(cc4)Cl', inchi='InChI=1S/C19H15ClN2OS/c20-13-5-6-18-16(9-13)15(7-8-24-18)19(23)22-17-11-21-10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H,22,23)/t15-/m1/s1', inchi_key='UTAUZKDGXZMBJU-OAHLLOKOSA-N', fixed_inchi='InChI=1/C19H15ClN2OS/c20-13-5-6-18-16(9-13)15(7-8-24-18)19(23)22-17-11-21-10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H,22,23)/t15-/m1/s1/f/h22H', fixed_inchikey='UTAUZKDGXZMBJU-RYSKXMCPNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='RAL-THA-2d450e86-26', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)Cc3cc(ccc3F)F', inchi='InChI=1S/C17H12F2N2O/c18-13-5-6-15(19)12(7-13)8-17(22)21-16-10-20-9-11-3-1-2-4-14(11)16/h1-7,9-10H,8H2,(H,21,22)', inchi_key='HVJFVWJFZCGHBH-UHFFFAOYSA-N', fixed_inchi='InChI=1/C17H12F2N2O/c18-13-5-6-15(19)12(7-13)8-17(22)21-16-10-20-9-11-3-1-2-4-14(11)16/h1-7,9-10H,8H2,(H,21,22)/f/h21H', fixed_inchikey='HVJFVWJFZCGHBH-PKSOQXRJNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-8293a91a-8', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cc2cncc(c2cc1F)N3CC[C@@]4(C3=O)COc5c4cc(cc5)Cl', inchi='InChI=1S/C20H14ClFN2O2/c21-13-2-4-18-16(7-13)20(11-26-18)5-6-24(19(20)25)17-10-23-9-12-1-3-14(22)8-15(12)17/h1-4,7-10H,5-6,11H2/t20-/m1/s1', inchi_key='XTXMEPGJZZXFBA-HXUWFJFHSA-N', fixed_inchi='InChI=1/C20H14ClFN2O2/c21-13-2-4-18-16(7-13)20(11-26-18)5-6-24(19(20)25)17-10-23-9-12-1-3-14(22)8-15(12)17/h1-4,7-10H,5-6,11H2/t20-/m1/s1', fixed_inchikey='XTXMEPGJZZXFBA-HXUWFJFHNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='LON-WEI-9739a092-6', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)N4CCN(CC4)C(=O)c5ccco5', inchi='InChI=1S/C26H23ClN4O3/c27-20-12-18(14-25(32)29-23-17-28-16-19-4-1-2-5-22(19)23)13-21(15-20)30-7-9-31(10-8-30)26(33)24-6-3-11-34-24/h1-6,11-13,15-17H,7-10,14H2,(H,29,32)', inchi_key='KIVBNAMDYXZGMT-UHFFFAOYSA-N', fixed_inchi='InChI=1/C26H23ClN4O3/c27-20-12-18(14-25(32)29-23-17-28-16-19-4-1-2-5-22(19)23)13-21(15-20)30-7-9-31(10-8-30)26(33)24-6-3-11-34-24/h1-6,11-13,15-17H,7-10,14H2,(H,29,32)/f/h29H', fixed_inchikey='KIVBNAMDYXZGMT-PKRZOPRNNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDG-MED-ba1ac7b9-11', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCCC[C@@H]5c6c[nH]nc6', inchi='InChI=1S/C29H28ClN5O3/c30-21-8-9-26-23(13-21)29(10-12-38-26,28(37)34-24-18-31-15-19-5-1-2-6-22(19)24)14-27(36)35-11-4-3-7-25(35)20-16-32-33-17-20/h1-2,5-6,8-9,13,15-18,25H,3-4,7,10-12,14H2,(H,32,33)(H,34,37)/t25-,29+/m1/s1', inchi_key='PJTWPJYCTTZBKW-IRPSRAIASA-N', fixed_inchi='InChI=1/C29H28ClN5O3/c30-21-8-9-26-23(13-21)29(10-12-38-26,28(37)34-24-18-31-15-19-5-1-2-6-22(19)24)14-27(36)35-11-4-3-7-25(35)20-16-32-33-17-20/h1-2,5-6,8-9,13,15-18,25H,3-4,7,10-12,14H2,(H,32,33)(H,34,37)/t25-,29+/m1/s1/f/h32,34H', fixed_inchikey='PJTWPJYCTTZBKW-CMEYEPISNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='PET-UNK-7fb4f80a-1', ids=None, provenance=LigandProvenance(isomeric_smiles='CS(=O)(=O)Oc1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl', inchi='InChI=1S/C18H15ClN2O4S/c1-26(23,24)25-15-5-6-16-13(9-15)10-20-11-17(16)21-18(22)8-12-3-2-4-14(19)7-12/h2-7,9-11H,8H2,1H3,(H,21,22)', inchi_key='DLGHRHRFJGLPSU-UHFFFAOYSA-N', fixed_inchi='InChI=1/C18H15ClN2O4S/c1-26(23,24)25-15-5-6-16-13(9-15)10-20-11-17(16)21-18(22)8-12-3-2-4-14(19)7-12/h2-7,9-11H,8H2,1H3,(H,21,22)/f/h21H', fixed_inchikey='DLGHRHRFJGLPSU-PKSOQXRJNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDG-MED-70ae9412-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)Cn5ccnc5', inchi='InChI=1S/C25H22ClN5O3/c26-18-5-6-22-20(11-18)25(7-10-34-22,15-29-23(32)14-31-9-8-27-16-31)24(33)30-21-13-28-12-17-3-1-2-4-19(17)21/h1-6,8-9,11-13,16H,7,10,14-15H2,(H,29,32)(H,30,33)/t25-/m0/s1', inchi_key='BSTRMBRUYYSEKM-VWLOTQADSA-N', fixed_inchi='InChI=1/C25H22ClN5O3/c26-18-5-6-22-20(11-18)25(7-10-34-22,15-29-23(32)14-31-9-8-27-16-31)24(33)30-21-13-28-12-17-3-1-2-4-19(17)21/h1-6,8-9,11-13,16H,7,10,14-15H2,(H,29,32)(H,30,33)/t25-/m0/s1/f/h29-30H', fixed_inchikey='BSTRMBRUYYSEKM-SEXSXHOANA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='VLA-UCB-34f3ed0c-11', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2N3C(=O)[C@@]4(CCOc5c4cc(cc5)Cl)NC3=O', inchi='InChI=1S/C20H14ClN3O3/c21-13-5-6-17-15(9-13)20(7-8-27-17)18(25)24(19(26)23-20)16-11-22-10-12-3-1-2-4-14(12)16/h1-6,9-11H,7-8H2,(H,23,26)/t20-/m0/s1', inchi_key='FSSOHAWMSBZQQQ-FQEVSTJZSA-N', fixed_inchi='InChI=1/C20H14ClN3O3/c21-13-5-6-17-15(9-13)20(7-8-27-17)18(25)24(19(26)23-20)16-11-22-10-12-3-1-2-4-14(12)16/h1-6,9-11H,7-8H2,(H,23,26)/t20-/m0/s1/f/h23H', fixed_inchikey='FSSOHAWMSBZQQQ-LVSCZHILNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-de59a476-4', ids=None, provenance=LigandProvenance(isomeric_smiles='COCCO[C@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3', inchi='InChI=1S/C20H18Cl2N2O3/c1-26-8-9-27-19(13-6-7-16(21)17(22)10-13)20(25)24-18-12-23-11-14-4-2-3-5-15(14)18/h2-7,10-12,19H,8-9H2,1H3,(H,24,25)/t19-/m1/s1', inchi_key='NBMMVUFIILVGST-LJQANCHMSA-N', fixed_inchi='InChI=1/C20H18Cl2N2O3/c1-26-8-9-27-19(13-6-7-16(21)17(22)10-13)20(25)24-18-12-23-11-14-4-2-3-5-15(14)18/h2-7,10-12,19H,8-9H2,1H3,(H,24,25)/t19-/m1/s1/f/h24H', fixed_inchikey='NBMMVUFIILVGST-KITPJTELNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-5cd9ea36-17', ids=None, provenance=LigandProvenance(isomeric_smiles='CCNS(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl', inchi='InChI=1S/C21H21ClN4O3S/c1-2-24-30(28,29)26-12-15-7-8-16(22)9-18(15)19(13-26)21(27)25-20-11-23-10-14-5-3-4-6-17(14)20/h3-11,19,24H,2,12-13H2,1H3,(H,25,27)/t19-/m1/s1', inchi_key='BOQXHOIRFSIWNF-LJQANCHMSA-N', fixed_inchi='InChI=1/C21H21ClN4O3S/c1-2-24-30(28,29)26-12-15-7-8-16(22)9-18(15)19(13-26)21(27)25-20-11-23-10-14-5-3-4-6-17(14)20/h3-11,19,24H,2,12-13H2,1H3,(H,25,27)/t19-/m1/s1/f/h25H', fixed_inchikey='BOQXHOIRFSIWNF-FFLKVTLYNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDG-MED-70ae9412-2', ids=None, provenance=LigandProvenance(isomeric_smiles='C[NH+](C)CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C24H25ClN4O3/c1-29(2)14-22(30)27-15-24(9-10-32-21-8-7-17(25)11-19(21)24)23(31)28-20-13-26-12-16-5-3-4-6-18(16)20/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,27,30)(H,28,31)/p+1/t24-/m0/s1', inchi_key='XTRUZCCFIYMEIT-DEOSSOPVSA-O', fixed_inchi='InChI=1/C24H25ClN4O3/c1-29(2)14-22(30)27-15-24(9-10-32-21-8-7-17(25)11-19(21)24)23(31)28-20-13-26-12-16-5-3-4-6-18(16)20/h3-8,11-13H,9-10,14-15H2,1-2H3,(H,27,30)(H,28,31)/p+1/t24-/m0/s1/fC24H26ClN4O3/h27-29H/q+1', fixed_inchikey='XTRUZCCFIYMEIT-WTEOWVKHNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDG-MED-5d232de5-3', ids=None, provenance=LigandProvenance(isomeric_smiles='CC(=O)N1CC[C@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C21H18ClN3O2/c1-13(26)25-9-8-17(18-10-15(22)6-7-20(18)25)21(27)24-19-12-23-11-14-4-2-3-5-16(14)19/h2-7,10-12,17H,8-9H2,1H3,(H,24,27)/t17-/m1/s1', inchi_key='OYAZCEPXBNBUAT-QGZVFWFLSA-N', fixed_inchi='InChI=1/C21H18ClN3O2/c1-13(26)25-9-8-17(18-10-15(22)6-7-20(18)25)21(27)24-19-12-23-11-14-4-2-3-5-16(14)19/h2-7,10-12,17H,8-9H2,1H3,(H,24,27)/t17-/m1/s1/f/h24H', fixed_inchikey='OYAZCEPXBNBUAT-UWJLXQJCNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-c3ea9889-6', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cc2c(cc1F)cncc2NC(=O)C34CC(C3)Oc5c4cc(cc5)Cl', inchi='InChI=1S/C20H14ClFN2O2/c21-12-1-4-18-16(6-12)20(7-14(8-20)26-18)19(25)24-17-10-23-9-11-5-13(22)2-3-15(11)17/h1-6,9-10,14H,7-8H2,(H,24,25)', inchi_key='HANIMTZEYQYKPD-UHFFFAOYSA-N', fixed_inchi='InChI=1/C20H14ClFN2O2/c21-12-1-4-18-16(6-12)20(7-14(8-20)26-18)19(25)24-17-10-23-9-11-5-13(22)2-3-15(11)17/h1-6,9-10,14H,7-8H2,(H,24,25)/f/h24H', fixed_inchikey='HANIMTZEYQYKPD-LQFNOIFHNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='PET-UNK-bb7ffe78-1', ids=None, provenance=LigandProvenance(isomeric_smiles='CCc1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccc3', inchi='InChI=1S/C19H17ClN2O/c1-2-13-7-14(9-16(20)8-13)10-19(23)22-18-12-21-11-15-5-3-4-6-17(15)18/h3-9,11-12H,2,10H2,1H3,(H,22,23)', inchi_key='AJZWQKNTPFPYEK-UHFFFAOYSA-N', fixed_inchi='InChI=1/C19H17ClN2O/c1-2-13-7-14(9-16(20)8-13)10-19(23)22-18-12-21-11-15-5-3-4-6-17(15)18/h3-9,11-12H,2,10H2,1H3,(H,22,23)/f/h22H', fixed_inchikey='AJZWQKNTPFPYEK-QWOVJGMINA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-869ac754-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(c(c4)Cl)Cl', inchi='InChI=1S/C19H14Cl2N2O2/c20-15-7-14-13(5-6-25-18(14)8-16(15)21)19(24)23-17-10-22-9-11-3-1-2-4-12(11)17/h1-4,7-10,13H,5-6H2,(H,23,24)/t13-/m1/s1', inchi_key='ATZNGVMHQNZVPP-CYBMUJFWSA-N', fixed_inchi='InChI=1/C19H14Cl2N2O2/c20-15-7-14-13(5-6-25-18(14)8-16(15)21)19(24)23-17-10-22-9-11-3-1-2-4-12(11)17/h1-4,7-10,13H,5-6H2,(H,23,24)/t13-/m1/s1/f/h23H', fixed_inchikey='ATZNGVMHQNZVPP-AGEDDRTLNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-5d65ec79-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C22H20ClN3O3/c1-24-20(27)11-22(8-9-29-19-7-6-15(23)10-17(19)22)21(28)26-18-13-25-12-14-4-2-3-5-16(14)18/h2-7,10,12-13H,8-9,11H2,1H3,(H,24,27)(H,26,28)/t22-/m0/s1', inchi_key='WFJMXJRCQHLHHH-QFIPXVFZSA-N', fixed_inchi='InChI=1/C22H20ClN3O3/c1-24-20(27)11-22(8-9-29-19-7-6-15(23)10-17(19)22)21(28)26-18-13-25-12-14-4-2-3-5-16(14)18/h2-7,10,12-13H,8-9,11H2,1H3,(H,24,27)(H,26,28)/t22-/m0/s1/f/h24,26H', fixed_inchikey='WFJMXJRCQHLHHH-WGXDOEBRNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-7174c657-5', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H](c3cccc(c3)Cl)NC(=O)[C@@H]4CC[C@@H](O4)C(=O)N5CCCC5', inchi='InChI=1S/C27H27ClN4O4/c28-19-8-5-7-17(14-19)24(26(34)30-21-16-29-15-18-6-1-2-9-20(18)21)31-25(33)22-10-11-23(36-22)27(35)32-12-3-4-13-32/h1-2,5-9,14-16,22-24H,3-4,10-13H2,(H,30,34)(H,31,33)/t22-,23+,24+/m0/s1', inchi_key='RZBYEPRBZPLACH-RBZQAINGSA-N', fixed_inchi='InChI=1/C27H27ClN4O4/c28-19-8-5-7-17(14-19)24(26(34)30-21-16-29-15-18-6-1-2-9-20(18)21)31-25(33)22-10-11-23(36-22)27(35)32-12-3-4-13-32/h1-2,5-9,14-16,22-24H,3-4,10-13H2,(H,30,34)(H,31,33)/t22-,23+,24+/m0/s1/f/h30-31H', fixed_inchikey='RZBYEPRBZPLACH-QJYFVLBXNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDG-MED-b1ef7fe3-1', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cc(cc4)Cl)c5cc(ccc5C1=O)Cl', inchi='InChI=1S/C24H20Cl2N4O3/c1-27-21(31)12-29-13-24(19-9-16(26)4-5-17(19)22(29)32)6-7-30(23(24)33)20-11-28-10-14-2-3-15(25)8-18(14)20/h2-5,8-11H,6-7,12-13H2,1H3,(H,27,31)/t24-/m1/s1', inchi_key='JZJCSVMJFIAMQB-XMMPIXPASA-N', fixed_inchi='InChI=1/C24H20Cl2N4O3/c1-27-21(31)12-29-13-24(19-9-16(26)4-5-17(19)22(29)32)6-7-30(23(24)33)20-11-28-10-14-2-3-15(25)8-18(14)20/h2-5,8-11H,6-7,12-13H2,1H3,(H,27,31)/t24-/m1/s1/f/h27H', fixed_inchikey='JZJCSVMJFIAMQB-DLYUOGNHNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-43f8f7d6-4', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC5CC5', inchi='InChI=1S/C24H21ClN4O3/c25-15-5-8-18-19(9-15)20(12-29(24(18)32)13-22(30)27-16-6-7-16)23(31)28-21-11-26-10-14-3-1-2-4-17(14)21/h1-5,8-11,16,20H,6-7,12-13H2,(H,27,30)(H,28,31)/t20-/m1/s1', inchi_key='PAAVFAOBFJLLJO-HXUWFJFHSA-N', fixed_inchi='InChI=1/C24H21ClN4O3/c25-15-5-8-18-19(9-15)20(12-29(24(18)32)13-22(30)27-16-6-7-16)23(31)28-21-11-26-10-14-3-1-2-4-17(14)21/h1-5,8-11,16,20H,6-7,12-13H2,(H,27,30)(H,28,31)/t20-/m1/s1/f/h27-28H', fixed_inchikey='PAAVFAOBFJLLJO-VKDJAMJGNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='RUB-POS-1325a9ea-4', ids=None, provenance=LigandProvenance(isomeric_smiles='Cc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl', inchi='InChI=1S/C18H15ClN2O/c1-12-5-6-14-10-20-11-17(16(14)7-12)21-18(22)9-13-3-2-4-15(19)8-13/h2-8,10-11H,9H2,1H3,(H,21,22)', inchi_key='BSUXNZPXAUGDQM-UHFFFAOYSA-N', fixed_inchi='InChI=1/C18H15ClN2O/c1-12-5-6-14-10-20-11-17(16(14)7-12)21-18(22)9-13-3-2-4-15(19)8-13/h2-8,10-11H,9H2,1H3,(H,21,22)/f/h21H', fixed_inchikey='BSUXNZPXAUGDQM-PKSOQXRJNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='RAL-THA-2d450e86-30', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)Cc3cc(cnc3)Cl', inchi='InChI=1S/C16H12ClN3O/c17-13-5-11(7-18-9-13)6-16(21)20-15-10-19-8-12-3-1-2-4-14(12)15/h1-5,7-10H,6H2,(H,20,21)', inchi_key='LPKOUSTWJUXVBF-UHFFFAOYSA-N', fixed_inchi='InChI=1/C16H12ClN3O/c17-13-5-11(7-18-9-13)6-16(21)20-15-10-19-8-12-3-1-2-4-14(12)15/h1-5,7-10H,6H2,(H,20,21)/f/h20H', fixed_inchikey='LPKOUSTWJUXVBF-UYBDAZJANA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-e4b030d8-11', ids=None, provenance=LigandProvenance(isomeric_smiles='C[C@H]1COc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl', inchi='InChI=1S/C20H17ClN2O2/c1-12-11-25-18-7-6-14(21)8-16(18)19(12)20(24)23-17-10-22-9-13-4-2-3-5-15(13)17/h2-10,12,19H,11H2,1H3,(H,23,24)/t12-,19+/m0/s1', inchi_key='SGXOKACJPFKOBB-HXPMCKFVSA-N', fixed_inchi='InChI=1/C20H17ClN2O2/c1-12-11-25-18-7-6-14(21)8-16(18)19(12)20(24)23-17-10-22-9-13-4-2-3-5-15(13)17/h2-10,12,19H,11H2,1H3,(H,23,24)/t12-,19+/m0/s1/f/h23H', fixed_inchikey='SGXOKACJPFKOBB-RCGZBZNFNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-dd3ad2b5-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CC(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl', inchi='InChI=1S/C21H18ClN3O2/c1-13(26)25-11-15-6-7-16(22)8-18(15)19(12-25)21(27)24-20-10-23-9-14-4-2-3-5-17(14)20/h2-10,19H,11-12H2,1H3,(H,24,27)/t19-/m1/s1', inchi_key='VTQUGRCHBZGAGI-LJQANCHMSA-N', fixed_inchi='InChI=1/C21H18ClN3O2/c1-13(26)25-11-15-6-7-16(22)8-18(15)19(12-25)21(27)24-20-10-23-9-14-4-2-3-5-17(14)20/h2-10,19H,11-12H2,1H3,(H,24,27)/t19-/m1/s1/f/h24H', fixed_inchikey='VTQUGRCHBZGAGI-KITPJTELNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-fb82b63d-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@H]3c4cc(ccc4CC[NH2+]3)Cl', inchi='InChI=1S/C19H16ClN3O/c20-14-6-5-12-7-8-22-18(16(12)9-14)19(24)23-17-11-21-10-13-3-1-2-4-15(13)17/h1-6,9-11,18,22H,7-8H2,(H,23,24)/p+1/t18-/m1/s1', inchi_key='RTYGDBGOBVKIGM-GOSISDBHSA-O', fixed_inchi='InChI=1/C19H16ClN3O/c20-14-6-5-12-7-8-22-18(16(12)9-14)19(24)23-17-11-21-10-13-3-1-2-4-15(13)17/h1-6,9-11,18,22H,7-8H2,(H,23,24)/p+1/t18-/m1/s1/fC19H17ClN3O/h22-23H/q+1', fixed_inchikey='RTYGDBGOBVKIGM-XYPVWMSNNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-1bed62cf-3', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CC(=O)N(C3=O)c4cncc5c4cccc5)Cl', inchi='InChI=1S/C24H21ClN4O3/c1-26-21(30)13-28-12-16-6-7-17(25)8-19(16)24(14-28)9-22(31)29(23(24)32)20-11-27-10-15-4-2-3-5-18(15)20/h2-8,10-11H,9,12-14H2,1H3,(H,26,30)/p+1/t24-/m1/s1', inchi_key='UQYRJVFIAXFIFV-XMMPIXPASA-O', fixed_inchi='InChI=1/C24H21ClN4O3/c1-26-21(30)13-28-12-16-6-7-17(25)8-19(16)24(14-28)9-22(31)29(23(24)32)20-11-27-10-15-4-2-3-5-18(15)20/h2-8,10-11H,9,12-14H2,1H3,(H,26,30)/p+1/t24-/m1/s1/fC24H22ClN4O3/h26,28H/q+1', fixed_inchikey='UQYRJVFIAXFIFV-XTPSUXNHNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-8b8a49e1-4', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)N[C@@H]3CCNC(=O)C3', inchi='InChI=1S/C15H17ClN2O3/c16-9-1-2-13-12(7-9)11(4-6-21-13)15(20)18-10-3-5-17-14(19)8-10/h1-2,7,10-11H,3-6,8H2,(H,17,19)(H,18,20)/t10-,11-/m1/s1', inchi_key='LDVBEXIDVVQUFA-GHMZBOCLSA-N', fixed_inchi='InChI=1/C15H17ClN2O3/c16-9-1-2-13-12(7-9)11(4-6-21-13)15(20)18-10-3-5-17-14(19)8-10/h1-2,7,10-11H,3-6,8H2,(H,17,19)(H,18,20)/t10-,11-/m1/s1/f/h17-18H', fixed_inchikey='LDVBEXIDVVQUFA-BCOLJJRFNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDG-MED-ba1ac7b9-21', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC[C@@H]5Cn6ccnc6', inchi='InChI=1S/C29H28ClN5O3/c30-21-7-8-26-24(14-21)29(9-13-38-26,28(37)33-25-17-32-16-20-4-1-2-6-23(20)25)15-27(36)35-11-3-5-22(35)18-34-12-10-31-19-34/h1-2,4,6-8,10,12,14,16-17,19,22H,3,5,9,11,13,15,18H2,(H,33,37)/t22-,29+/m1/s1', inchi_key='BEMREGHUYXDNTR-MNNSJKJDSA-N', fixed_inchi='InChI=1/C29H28ClN5O3/c30-21-7-8-26-24(14-21)29(9-13-38-26,28(37)33-25-17-32-16-20-4-1-2-6-23(20)25)15-27(36)35-11-3-5-22(35)18-34-12-10-31-19-34/h1-2,4,6-8,10,12,14,16-17,19,22H,3,5,9,11,13,15,18H2,(H,33,37)/t22-,29+/m1/s1/f/h33H', fixed_inchikey='BEMREGHUYXDNTR-RZLZYKBINA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-e119ab4f-3', ids=None, provenance=LigandProvenance(isomeric_smiles='Cc1cccc2c1c(cnc2)NC(=O)[C@@H]3C[N@H+](Cc4c3cc(cc4)Cl)CC(=O)NC', inchi='InChI=1S/C23H23ClN4O2/c1-14-4-3-5-15-9-26-10-20(22(14)15)27-23(30)19-12-28(13-21(29)25-2)11-16-6-7-17(24)8-18(16)19/h3-10,19H,11-13H2,1-2H3,(H,25,29)(H,27,30)/p+1/t19-/m1/s1', inchi_key='FBKSJGDUQBAJIT-LJQANCHMSA-O', fixed_inchi='InChI=1/C23H23ClN4O2/c1-14-4-3-5-15-9-26-10-20(22(14)15)27-23(30)19-12-28(13-21(29)25-2)11-16-6-7-17(24)8-18(16)19/h3-10,19H,11-13H2,1-2H3,(H,25,29)(H,27,30)/p+1/t19-/m1/s1/fC23H24ClN4O2/h25,27-28H/q+1', fixed_inchikey='FBKSJGDUQBAJIT-NJIZIOJDNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-8c98ee63-2', ids=None, provenance=LigandProvenance(isomeric_smiles='Cn1ccc(n1)C[NH2+]C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5', inchi='InChI=1S/C25H24ClN5O2/c1-31-10-8-19(30-31)14-28-16-25(9-11-33-23-7-6-18(26)12-21(23)25)24(32)29-22-15-27-13-17-4-2-3-5-20(17)22/h2-8,10,12-13,15,28H,9,11,14,16H2,1H3,(H,29,32)/p+1/t25-/m0/s1', inchi_key='ZITSXTKDCXOESQ-VWLOTQADSA-O', fixed_inchi='InChI=1/C25H24ClN5O2/c1-31-10-8-19(30-31)14-28-16-25(9-11-33-23-7-6-18(26)12-21(23)25)24(32)29-22-15-27-13-17-4-2-3-5-20(17)22/h2-8,10,12-13,15,28H,9,11,14,16H2,1H3,(H,29,32)/p+1/t25-/m0/s1/fC25H25ClN5O2/h28-29H/q+1', fixed_inchikey='ZITSXTKDCXOESQ-CVCMTJOFNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-5cd9ea36-15', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@H+](Cc4c3cc(cc4)Cl)CC(=O)NCC#N', inchi='InChI=1S/C23H20ClN5O2/c24-17-6-5-16-12-29(14-22(30)27-8-7-25)13-20(19(16)9-17)23(31)28-21-11-26-10-15-3-1-2-4-18(15)21/h1-6,9-11,20H,8,12-14H2,(H,27,30)(H,28,31)/p+1/t20-/m1/s1', inchi_key='LMKSIQRBKBYNDJ-HXUWFJFHSA-O', fixed_inchi='InChI=1/C23H20ClN5O2/c24-17-6-5-16-12-29(14-22(30)27-8-7-25)13-20(19(16)9-17)23(31)28-21-11-26-10-15-3-1-2-4-18(15)21/h1-6,9-11,20H,8,12-14H2,(H,27,30)(H,28,31)/p+1/t20-/m1/s1/fC23H21ClN5O2/h27-29H/q+1', fixed_inchikey='LMKSIQRBKBYNDJ-HQDRDDIWNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ERI-UCB-d6de1f3c-2', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2C(=O)N3CCN(C(=O)C3)c4cccc(c4)Cl', inchi='InChI=1S/C20H16ClN3O2/c21-15-5-3-6-16(10-15)24-9-8-23(13-19(24)25)20(26)18-12-22-11-14-4-1-2-7-17(14)18/h1-7,10-12H,8-9,13H2', inchi_key='OMBIOAUKLYASJI-UHFFFAOYSA-N', fixed_inchi='InChI=1/C20H16ClN3O2/c21-15-5-3-6-16(10-15)24-9-8-23(13-19(24)25)20(26)18-12-22-11-14-4-1-2-7-17(14)18/h1-7,10-12H,8-9,13H2', fixed_inchikey='OMBIOAUKLYASJI-UHFFFAOYNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-2e8b2191-12', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)S(=O)(=O)C', inchi='InChI=1S/C23H21ClN4O5S/c1-25-21(29)12-28-11-19(18-8-14(24)3-5-17(18)23(28)31)22(30)27-20-10-26-9-13-7-15(34(2,32)33)4-6-16(13)20/h3-10,19H,11-12H2,1-2H3,(H,25,29)(H,27,30)/t19-/m1/s1', inchi_key='WWUGNTBTHKNOGA-LJQANCHMSA-N', fixed_inchi='InChI=1/C23H21ClN4O5S/c1-25-21(29)12-28-11-19(18-8-14(24)3-5-17(18)23(28)31)22(30)27-20-10-26-9-13-7-15(34(2,32)33)4-6-16(13)20/h3-10,19H,11-12H2,1-2H3,(H,25,29)(H,27,30)/t19-/m1/s1/f/h25,27H', fixed_inchikey='WWUGNTBTHKNOGA-ZVSVGCRFNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-fce787c2-6', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)C(c3ccc(c(c3)Cl)Cl)(F)F', inchi='InChI=1S/C17H10Cl2F2N2O/c18-13-6-5-11(7-14(13)19)17(20,21)16(24)23-15-9-22-8-10-3-1-2-4-12(10)15/h1-9H,(H,23,24)', inchi_key='RSRGRXAYHCGNSK-UHFFFAOYSA-N', fixed_inchi='InChI=1/C17H10Cl2F2N2O/c18-13-6-5-11(7-14(13)19)17(20,21)16(24)23-15-9-22-8-10-3-1-2-4-12(10)15/h1-9H,(H,23,24)/f/h23H', fixed_inchikey='RSRGRXAYHCGNSK-MPIMZMORNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-de59a476-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CO[C@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3', inchi='InChI=1S/C18H14Cl2N2O2/c1-24-17(11-6-7-14(19)15(20)8-11)18(23)22-16-10-21-9-12-4-2-3-5-13(12)16/h2-10,17H,1H3,(H,22,23)/t17-/m1/s1', inchi_key='HQIMBBKRSDUGNW-QGZVFWFLSA-N', fixed_inchi='InChI=1/C18H14Cl2N2O2/c1-24-17(11-6-7-14(19)15(20)8-11)18(23)22-16-10-21-9-12-4-2-3-5-13(12)16/h2-10,17H,1H3,(H,22,23)/t17-/m1/s1/f/h22H', fixed_inchikey='HQIMBBKRSDUGNW-VGUCUOCSNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-e69ed63d-13', ids=None, provenance=LigandProvenance(isomeric_smiles='CCCNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F', inchi='InChI=1S/C24H22ClFN4O3/c1-2-7-28-22(31)13-30-12-20(19-9-15(25)3-5-18(19)24(30)33)23(32)29-21-11-27-10-14-8-16(26)4-6-17(14)21/h3-6,8-11,20H,2,7,12-13H2,1H3,(H,28,31)(H,29,32)/t20-/m1/s1', inchi_key='GHTWIRSPUGHMTO-HXUWFJFHSA-N', fixed_inchi='InChI=1/C24H22ClFN4O3/c1-2-7-28-22(31)13-30-12-20(19-9-15(25)3-5-18(19)24(30)33)23(32)29-21-11-27-10-14-8-16(26)4-6-17(14)21/h3-6,8-11,20H,2,7,12-13H2,1H3,(H,28,31)(H,29,32)/t20-/m1/s1/f/h28-29H', fixed_inchikey='GHTWIRSPUGHMTO-MYQJGEHCNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='RAL-THA-2d450e86-6', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)Cc3ccc(c(c3)Cl)F', inchi='InChI=1S/C17H12ClFN2O/c18-14-7-11(5-6-15(14)19)8-17(22)21-16-10-20-9-12-3-1-2-4-13(12)16/h1-7,9-10H,8H2,(H,21,22)', inchi_key='FVAXWBDMZWOKGB-UHFFFAOYSA-N', fixed_inchi='InChI=1/C17H12ClFN2O/c18-14-7-11(5-6-15(14)19)8-17(22)21-16-10-20-9-12-3-1-2-4-13(12)16/h1-7,9-10H,8H2,(H,21,22)/f/h21H', fixed_inchikey='FVAXWBDMZWOKGB-PKSOQXRJNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='JIN-POS-6dc588a4-6', ids=None, provenance=LigandProvenance(isomeric_smiles='CC(C)(C)Oc1ccncc1NC(=O)Cc2cccc(c2)Cl', inchi='InChI=1S/C17H19ClN2O2/c1-17(2,3)22-15-7-8-19-11-14(15)20-16(21)10-12-5-4-6-13(18)9-12/h4-9,11H,10H2,1-3H3,(H,20,21)', inchi_key='QOGVQOIEARJILE-UHFFFAOYSA-N', fixed_inchi='InChI=1/C17H19ClN2O2/c1-17(2,3)22-15-7-8-19-11-14(15)20-16(21)10-12-5-4-6-13(18)9-12/h4-9,11H,10H2,1-3H3,(H,20,21)/f/h20H', fixed_inchikey='QOGVQOIEARJILE-UYBDAZJANA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='RAL-THA-2d450e86-12', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)C#N', inchi='InChI=1S/C18H13N3O/c19-10-14-5-3-4-13(8-14)9-18(22)21-17-12-20-11-15-6-1-2-7-16(15)17/h1-8,11-12H,9H2,(H,21,22)', inchi_key='BVFDAXUESDGGQS-UHFFFAOYSA-N', fixed_inchi='InChI=1/C18H13N3O/c19-10-14-5-3-4-13(8-14)9-18(22)21-17-12-20-11-15-6-1-2-7-16(15)17/h1-8,11-12H,9H2,(H,21,22)/f/h21H', fixed_inchikey='BVFDAXUESDGGQS-PKSOQXRJNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-8bb691af-6', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)CN(Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N', inchi='InChI=1S/C26H23ClN4O3S/c27-20-6-5-19-14-30(35(33,34)17-25(15-28)7-8-25)16-26(22(19)11-20)9-10-31(24(26)32)23-13-29-12-18-3-1-2-4-21(18)23/h1-6,11-13H,7-10,14,16-17H2/t26-/m1/s1', inchi_key='ZFIJDHJQBMZSSD-AREMUKBSSA-N', fixed_inchi='InChI=1/C26H23ClN4O3S/c27-20-6-5-19-14-30(35(33,34)17-25(15-28)7-8-25)16-26(22(19)11-20)9-10-31(24(26)32)23-13-29-12-18-3-1-2-4-21(18)23/h1-6,11-13H,7-10,14,16-17H2/t26-/m1/s1', fixed_inchikey='ZFIJDHJQBMZSSD-AREMUKBSNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-477dc5b7-5', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)CCOc5c4cc(cc5)Cl', inchi='InChI=1S/C22H19ClN2O2/c23-16-6-7-20-18(12-16)22(9-11-27-20)8-3-10-25(21(22)26)19-14-24-13-15-4-1-2-5-17(15)19/h1-2,4-7,12-14H,3,8-11H2/t22-/m1/s1', inchi_key='SVWQDFXKODKDNW-JOCHJYFZSA-N', fixed_inchi='InChI=1/C22H19ClN2O2/c23-16-6-7-20-18(12-16)22(9-11-27-20)8-3-10-25(21(22)26)19-14-24-13-15-4-1-2-5-17(15)19/h1-2,4-7,12-14H,3,8-11H2/t22-/m1/s1', fixed_inchikey='SVWQDFXKODKDNW-JOCHJYFZNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDG-MED-ba1ac7b9-13', ids=None, provenance=LigandProvenance(isomeric_smiles='C[N@@H+]1C[C@@H]2C[C@H]1CN2C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6', inchi='InChI=1S/C27H27ClN4O3/c1-31-15-20-11-19(31)16-32(20)25(33)12-27(8-9-35-24-7-6-18(28)10-22(24)27)26(34)30-23-14-29-13-17-4-2-3-5-21(17)23/h2-7,10,13-14,19-20H,8-9,11-12,15-16H2,1H3,(H,30,34)/p+1/t19-,20-,27-/m0/s1', inchi_key='QQWBTWVCIPHEIH-OSOCVKALSA-O', fixed_inchi='InChI=1/C27H27ClN4O3/c1-31-15-20-11-19(31)16-32(20)25(33)12-27(8-9-35-24-7-6-18(28)10-22(24)27)26(34)30-23-14-29-13-17-4-2-3-5-21(17)23/h2-7,10,13-14,19-20H,8-9,11-12,15-16H2,1H3,(H,30,34)/p+1/t19-,20-,27-/m0/s1/fC27H28ClN4O3/h30-31H/q+1', fixed_inchikey='QQWBTWVCIPHEIH-QDYLMPRJNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-UNI-3735e77e-2', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(cc4Cl)Cl', inchi='InChI=1S/C19H14Cl2N2O2/c20-12-7-15-14(5-6-25-18(15)16(21)8-12)19(24)23-17-10-22-9-11-3-1-2-4-13(11)17/h1-4,7-10,14H,5-6H2,(H,23,24)/t14-/m1/s1', inchi_key='UETIOCMJDODDEB-CQSZACIVSA-N', fixed_inchi='InChI=1/C19H14Cl2N2O2/c20-12-7-15-14(5-6-25-18(15)16(21)8-12)19(24)23-17-10-22-9-11-3-1-2-4-13(11)17/h1-4,7-10,14H,5-6H2,(H,23,24)/t14-/m1/s1/f/h23H', fixed_inchikey='UETIOCMJDODDEB-NFBKTVIUNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='RAL-THA-8416115c-5', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]ccn5', inchi='InChI=1S/C23H20ClN5O/c24-16-5-6-21-19(11-16)18(7-10-29(21)14-22-26-8-9-27-22)23(30)28-20-13-25-12-15-3-1-2-4-17(15)20/h1-6,8-9,11-13,18H,7,10,14H2,(H,26,27)(H,28,30)/t18-/m1/s1', inchi_key='ALSINHANKODPSI-GOSISDBHSA-N', fixed_inchi='InChI=1/C23H20ClN5O/c24-16-5-6-21-19(11-16)18(7-10-29(21)14-22-26-8-9-27-22)23(30)28-20-13-25-12-15-3-1-2-4-17(15)20/h1-6,8-9,11-13,18H,7,10,14H2,(H,26,27)(H,28,30)/t18-/m1/s1/f/h26,28H', fixed_inchikey='ALSINHANKODPSI-RQYYLDKYNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-e6dd326d-6', ids=None, provenance=LigandProvenance(isomeric_smiles='COC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C22H20ClN3O4/c1-29-21(28)25-13-22(8-9-30-19-7-6-15(23)10-17(19)22)20(27)26-18-12-24-11-14-4-2-3-5-16(14)18/h2-7,10-12H,8-9,13H2,1H3,(H,25,28)(H,26,27)/t22-/m0/s1', inchi_key='XCYDEVNRWFWHLA-QFIPXVFZSA-N', fixed_inchi='InChI=1/C22H20ClN3O4/c1-29-21(28)25-13-22(8-9-30-19-7-6-15(23)10-17(19)22)20(27)26-18-12-24-11-14-4-2-3-5-16(14)18/h2-7,10-12H,8-9,13H2,1H3,(H,25,28)(H,26,27)/t22-/m0/s1/f/h25-26H', fixed_inchikey='XCYDEVNRWFWHLA-XLHYAYJBNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-90fd5f68-13', ids=None, provenance=LigandProvenance(isomeric_smiles='C[NH+](C)CCOc1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl', inchi='InChI=1S/C21H22ClN3O2/c1-25(2)8-9-27-18-6-7-19-16(12-18)13-23-14-20(19)24-21(26)11-15-4-3-5-17(22)10-15/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,24,26)/p+1', inchi_key='LASXIBJOIXVTDT-UHFFFAOYSA-O', fixed_inchi='InChI=1/C21H22ClN3O2/c1-25(2)8-9-27-18-6-7-19-16(12-18)13-23-14-20(19)24-21(26)11-15-4-3-5-17(22)10-15/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,24,26)/p+1/fC21H23ClN3O2/h24-25H/q+1', fixed_inchikey='LASXIBJOIXVTDT-UJJXMDJCNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-UNI-3735e77e-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2N3CCC[C@@H](C3=O)c4ccc(c(c4)Cl)Cl', inchi='InChI=1S/C20H16Cl2N2O/c21-17-8-7-13(10-18(17)22)16-6-3-9-24(20(16)25)19-12-23-11-14-4-1-2-5-15(14)19/h1-2,4-5,7-8,10-12,16H,3,6,9H2/t16-/m1/s1', inchi_key='CJNMPNBDTPWBLB-MRXNPFEDSA-N', fixed_inchi='InChI=1/C20H16Cl2N2O/c21-17-8-7-13(10-18(17)22)16-6-3-9-24(20(16)25)19-12-23-11-14-4-1-2-5-15(14)19/h1-2,4-5,7-8,10-12,16H,3,6,9H2/t16-/m1/s1', fixed_inchikey='CJNMPNBDTPWBLB-MRXNPFEDNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='TRY-UNI-2eddb1ff-7', ids=None, provenance=LigandProvenance(isomeric_smiles='Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)O[C@H]3CC(=O)N3', inchi='InChI=1S/C17H16ClN3O3/c1-10-2-3-19-9-14(10)20-15(22)6-11-4-12(18)7-13(5-11)24-17-8-16(23)21-17/h2-5,7,9,17H,6,8H2,1H3,(H,20,22)(H,21,23)/t17-/m0/s1', inchi_key='JCZDGTYSQGAPDN-KRWDZBQOSA-N', fixed_inchi='InChI=1/C17H16ClN3O3/c1-10-2-3-19-9-14(10)20-15(22)6-11-4-12(18)7-13(5-11)24-17-8-16(23)21-17/h2-5,7,9,17H,6,8H2,1H3,(H,20,22)(H,21,23)/t17-/m0/s1/f/h20-21H', fixed_inchikey='JCZDGTYSQGAPDN-QPVHJRGBNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MIK-ENA-5d9157e9-6', ids=None, provenance=LigandProvenance(isomeric_smiles='C[C@@]1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3CCCC4', inchi='InChI=1S/C19H20ClN3O3S/c1-19(11-22-27(25,26)17-7-6-13(20)8-15(17)19)18(24)23-16-10-21-9-12-4-2-3-5-14(12)16/h6-10,22H,2-5,11H2,1H3,(H,23,24)/t19-/m0/s1', inchi_key='OLOUVJHSJAVGMH-IBGZPJMESA-N', fixed_inchi='InChI=1/C19H20ClN3O3S/c1-19(11-22-27(25,26)17-7-6-13(20)8-15(17)19)18(24)23-16-10-21-9-12-4-2-3-5-14(12)16/h6-10,22H,2-5,11H2,1H3,(H,23,24)/t19-/m0/s1/f/h23H', fixed_inchikey='OLOUVJHSJAVGMH-VUGPQIQDNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-4223bc15-3', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)C5CC5', inchi='InChI=1S/C22H20ClN3O3S/c23-16-6-5-15-12-26(30(28,29)17-7-8-17)13-20(19(15)9-16)22(27)25-21-11-24-10-14-3-1-2-4-18(14)21/h1-6,9-11,17,20H,7-8,12-13H2,(H,25,27)/t20-/m1/s1', inchi_key='ZZQVZHXOXZIEHC-HXUWFJFHSA-N', fixed_inchi='InChI=1/C22H20ClN3O3S/c23-16-6-5-15-12-26(30(28,29)17-7-8-17)13-20(19(15)9-16)22(27)25-21-11-24-10-14-3-1-2-4-18(14)21/h1-6,9-11,17,20H,7-8,12-13H2,(H,25,27)/t20-/m1/s1/f/h25H', fixed_inchikey='ZZQVZHXOXZIEHC-KLFDUCQCNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-4223bc15-11', ids=None, provenance=LigandProvenance(isomeric_smiles='C[C@@H]1CC[N@](C1)S(=O)(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl', inchi='InChI=1S/C24H25ClN4O3S/c1-16-8-9-28(13-16)33(31,32)29-14-18-6-7-19(25)10-21(18)22(15-29)24(30)27-23-12-26-11-17-4-2-3-5-20(17)23/h2-7,10-12,16,22H,8-9,13-15H2,1H3,(H,27,30)/t16-,22-/m1/s1', inchi_key='DHYOVGSVGPDDRX-OPAMFIHVSA-N', fixed_inchi='InChI=1/C24H25ClN4O3S/c1-16-8-9-28(13-16)33(31,32)29-14-18-6-7-19(25)10-21(18)22(15-29)24(30)27-23-12-26-11-17-4-2-3-5-20(17)23/h2-7,10-12,16,22H,8-9,13-15H2,1H3,(H,27,30)/t16-,22-/m1/s1/f/h27H', fixed_inchikey='DHYOVGSVGPDDRX-MTKKNKMINA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-4223bc15-23', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)C[N@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl', inchi='InChI=1S/C22H21ClN4O2/c1-24-21(28)13-27-11-15-6-7-16(23)8-18(15)19(12-27)22(29)26-20-10-25-9-14-4-2-3-5-17(14)20/h2-10,19H,11-13H2,1H3,(H,24,28)(H,26,29)/p+1/t19-/m1/s1', inchi_key='BNHZFFZRNBJNJB-LJQANCHMSA-O', fixed_inchi='InChI=1/C22H21ClN4O2/c1-24-21(28)13-27-11-15-6-7-16(23)8-18(15)19(12-27)22(29)26-20-10-25-9-14-4-2-3-5-17(14)20/h2-10,19H,11-13H2,1H3,(H,24,28)(H,26,29)/p+1/t19-/m1/s1/fC22H22ClN4O2/h24,26-27H/q+1', fixed_inchikey='BNHZFFZRNBJNJB-IMKXZNKWNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-1981ceba-4', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)N5CC(C5)C#N', inchi='InChI=1S/C23H20ClN5O3S/c24-18-6-5-17-13-29(33(31,32)28-11-15(8-25)12-28)14-21(20(17)7-18)23(30)27-22-10-26-9-16-3-1-2-4-19(16)22/h1-7,9-10,15,21H,11-14H2,(H,27,30)/t21-/m1/s1', inchi_key='JMLGBOOPVUWCHB-OAQYLSRUSA-N', fixed_inchi='InChI=1/C23H20ClN5O3S/c24-18-6-5-17-13-29(33(31,32)28-11-15(8-25)12-28)14-21(20(17)7-18)23(30)27-22-10-26-9-16-3-1-2-4-19(16)22/h1-7,9-10,15,21H,11-14H2,(H,27,30)/t21-/m1/s1/f/h27H', fixed_inchikey='JMLGBOOPVUWCHB-AXJFXLNJNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-UNI-8d415491-3', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cncc2c1c(cnc2)NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl', inchi='InChI=1S/C18H14Cl2N4O/c19-14-5-13-12(2-4-23-16(13)6-15(14)20)18(25)24-17-9-22-8-10-7-21-3-1-11(10)17/h1,3,5-9,12,23H,2,4H2,(H,24,25)/t12-/m1/s1', inchi_key='RQFXRLLVVUPDMA-GFCCVEGCSA-N', fixed_inchi='InChI=1/C18H14Cl2N4O/c19-14-5-13-12(2-4-23-16(13)6-15(14)20)18(25)24-17-9-22-8-10-7-21-3-1-11(10)17/h1,3,5-9,12,23H,2,4H2,(H,24,25)/t12-/m1/s1/f/h24H', fixed_inchikey='RQFXRLLVVUPDMA-SVSJVYIWNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-90fd5f68-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl', inchi='InChI=1S/C19H16ClN3O2/c1-21-19(25)13-5-6-16-14(9-13)10-22-11-17(16)23-18(24)8-12-3-2-4-15(20)7-12/h2-7,9-11H,8H2,1H3,(H,21,25)(H,23,24)', inchi_key='YTZPJQXEGVHVLU-UHFFFAOYSA-N', fixed_inchi='InChI=1/C19H16ClN3O2/c1-21-19(25)13-5-6-16-14(9-13)10-22-11-17(16)23-18(24)8-12-3-2-4-15(20)7-12/h2-7,9-11H,8H2,1H3,(H,21,25)(H,23,24)/f/h21,23H', fixed_inchikey='YTZPJQXEGVHVLU-NPQUBYNZNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='VLA-UNK-82501c2c-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cc(c(cc1CC(=O)Nc2cncc3c2ccnc3)Cl)Cl', inchi='InChI=1S/C16H11Cl2N3O/c17-13-2-1-10(5-14(13)18)6-16(22)21-15-9-20-8-11-7-19-4-3-12(11)15/h1-5,7-9H,6H2,(H,21,22)', inchi_key='IOZNTHKFTJIBSE-UHFFFAOYSA-N', fixed_inchi='InChI=1/C16H11Cl2N3O/c17-13-2-1-10(5-14(13)18)6-16(22)21-15-9-20-8-11-7-19-4-3-12(11)15/h1-5,7-9H,6H2,(H,21,22)/f/h21H', fixed_inchikey='IOZNTHKFTJIBSE-PKSOQXRJNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-705e09b8-1', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4CCCC5)Cl', inchi='InChI=1S/C24H27ClN4O2/c1-26-22(30)14-28-13-17-6-7-18(25)10-20(17)24(15-28)8-9-29(23(24)31)21-12-27-11-16-4-2-3-5-19(16)21/h6-7,10-12H,2-5,8-9,13-15H2,1H3,(H,26,30)/p+1/t24-/m1/s1', inchi_key='HGSRDUTVEZMNMN-XMMPIXPASA-O', fixed_inchi='InChI=1/C24H27ClN4O2/c1-26-22(30)14-28-13-17-6-7-18(25)10-20(17)24(15-28)8-9-29(23(24)31)21-12-27-11-16-4-2-3-5-19(16)21/h6-7,10-12H,2-5,8-9,13-15H2,1H3,(H,26,30)/p+1/t24-/m1/s1/fC24H28ClN4O2/h26,28H/q+1', fixed_inchikey='HGSRDUTVEZMNMN-CAOQODPHNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-1981ceba-3', ids=None, provenance=LigandProvenance(isomeric_smiles='COC1CN(C1)S(=O)(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl', inchi='InChI=1S/C23H23ClN4O4S/c1-32-18-12-28(13-18)33(30,31)27-11-16-6-7-17(24)8-20(16)21(14-27)23(29)26-22-10-25-9-15-4-2-3-5-19(15)22/h2-10,18,21H,11-14H2,1H3,(H,26,29)/t21-/m1/s1', inchi_key='BOBUOSCSQDEHLU-OAQYLSRUSA-N', fixed_inchi='InChI=1/C23H23ClN4O4S/c1-32-18-12-28(13-18)33(30,31)27-11-16-6-7-17(24)8-20(16)21(14-27)23(29)26-22-10-25-9-15-4-2-3-5-19(15)22/h2-10,18,21H,11-14H2,1H3,(H,26,29)/t21-/m1/s1/f/h26H', fixed_inchikey='BOBUOSCSQDEHLU-GECCEJMXNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-90fd5f68-38', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)C(=O)[O-]', inchi='InChI=1S/C18H13ClN2O3/c19-14-3-1-2-11(6-14)7-17(22)21-16-10-20-9-13-8-12(18(23)24)4-5-15(13)16/h1-6,8-10H,7H2,(H,21,22)(H,23,24)/p-1', inchi_key='OOJDKYAMUUAETB-UHFFFAOYSA-M', fixed_inchi='InChI=1/C18H13ClN2O3/c19-14-3-1-2-11(6-14)7-17(22)21-16-10-20-9-13-8-12(18(23)24)4-5-15(13)16/h1-6,8-10H,7H2,(H,21,22)(H,23,24)/p-1/fC18H12ClN2O3/h21H/q-1', fixed_inchikey='OOJDKYAMUUAETB-YTKIOGQMNA-M'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='RAL-THA-2d450e86-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc(cc1)CC(=O)Nc2cncc3c2cccc3', inchi='InChI=1S/C17H14N2O/c20-17(10-13-6-2-1-3-7-13)19-16-12-18-11-14-8-4-5-9-15(14)16/h1-9,11-12H,10H2,(H,19,20)', inchi_key='IBEFUXAVGLACIF-UHFFFAOYSA-N', fixed_inchi='InChI=1/C17H14N2O/c20-17(10-13-6-2-1-3-7-13)19-16-12-18-11-14-8-4-5-9-15(14)16/h1-9,11-12H,10H2,(H,19,20)/f/h19H', fixed_inchikey='IBEFUXAVGLACIF-LILDFLRNNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-e9e99895-11', ids=None, provenance=LigandProvenance(isomeric_smiles='C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)COC', inchi='InChI=1S/C21H19Cl2N3O3/c1-21(26-19(27)12-29-2,14-7-8-16(22)17(23)9-14)20(28)25-18-11-24-10-13-5-3-4-6-15(13)18/h3-11H,12H2,1-2H3,(H,25,28)(H,26,27)/t21-/m1/s1', inchi_key='MDXYQARUSPNBMR-OAQYLSRUSA-N', fixed_inchi='InChI=1/C21H19Cl2N3O3/c1-21(26-19(27)12-29-2,14-7-8-16(22)17(23)9-14)20(28)25-18-11-24-10-13-5-3-4-6-15(13)18/h3-11H,12H2,1-2H3,(H,25,28)(H,26,27)/t21-/m1/s1/f/h25-26H', fixed_inchikey='MDXYQARUSPNBMR-ZKBZYLMYNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-8bb691af-8', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)CN1C[C@]2(CCN(C2=O)c3cncc4c3cccc4)c5cc(ccc5C1=O)Cl', inchi='InChI=1S/C24H21ClN4O3/c1-26-21(30)13-28-14-24(19-10-16(25)6-7-18(19)22(28)31)8-9-29(23(24)32)20-12-27-11-15-4-2-3-5-17(15)20/h2-7,10-12H,8-9,13-14H2,1H3,(H,26,30)/t24-/m1/s1', inchi_key='ZIZXURDLSUGNHT-XMMPIXPASA-N', fixed_inchi='InChI=1/C24H21ClN4O3/c1-26-21(30)13-28-14-24(19-10-16(25)6-7-18(19)22(28)31)8-9-29(23(24)32)20-12-27-11-15-4-2-3-5-17(15)20/h2-7,10-12H,8-9,13-14H2,1H3,(H,26,30)/t24-/m1/s1/f/h26H', fixed_inchikey='ZIZXURDLSUGNHT-XUZNLZPYNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDG-MED-10fcb19e-1', ids=None, provenance=LigandProvenance(isomeric_smiles='CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C', inchi='InChI=1S/C21H20ClN3O5S/c1-29-21(7-8-30-19-6-4-14(22)9-17(19)21)20(26)24-18-12-23-11-13-3-5-15(10-16(13)18)25-31(2,27)28/h3-6,9-12,25H,7-8H2,1-2H3,(H,24,26)/t21-/m0/s1', inchi_key='OANVIGJLLAVHQQ-NRFANRHFSA-N', fixed_inchi='InChI=1/C21H20ClN3O5S/c1-29-21(7-8-30-19-6-4-14(22)9-17(19)21)20(26)24-18-12-23-11-13-3-5-15(10-16(13)18)25-31(2,27)28/h3-6,9-12,25H,7-8H2,1-2H3,(H,24,26)/t21-/m0/s1/f/h24H', fixed_inchikey='OANVIGJLLAVHQQ-AATXMJDANA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-4fff0a85-3', ids=None, provenance=LigandProvenance(isomeric_smiles='CC1(CS(=O)(=O)C1)CS(=O)(=O)[N@]2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl', inchi='InChI=1S/C24H24ClN3O5S2/c1-24(13-34(30,31)14-24)15-35(32,33)28-11-17-6-7-18(25)8-20(17)21(12-28)23(29)27-22-10-26-9-16-4-2-3-5-19(16)22/h2-10,21H,11-15H2,1H3,(H,27,29)/t21-/m1/s1', inchi_key='NHHHIEXFSUFQCS-OAQYLSRUSA-N', fixed_inchi='InChI=1/C24H24ClN3O5S2/c1-24(13-34(30,31)14-24)15-35(32,33)28-11-17-6-7-18(25)8-20(17)21(12-28)23(29)27-22-10-26-9-16-4-2-3-5-19(16)22/h2-10,21H,11-15H2,1H3,(H,27,29)/t21-/m1/s1/f/h27H', fixed_inchikey='NHHHIEXFSUFQCS-AXJFXLNJNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-7889e8da-3', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)C[N@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3ccc(c4)Cl)Cl', inchi='InChI=1S/C22H20Cl2N4O2/c1-25-21(29)12-28-10-13-2-3-16(24)7-18(13)19(11-28)22(30)27-20-9-26-8-14-6-15(23)4-5-17(14)20/h2-9,19H,10-12H2,1H3,(H,25,29)(H,27,30)/p+1/t19-/m1/s1', inchi_key='LLZCKRVJSZRHHK-LJQANCHMSA-O', fixed_inchi='InChI=1/C22H20Cl2N4O2/c1-25-21(29)12-28-10-13-2-3-16(24)7-18(13)19(11-28)22(30)27-20-9-26-8-14-6-15(23)4-5-17(14)20/h2-9,19H,10-12H2,1H3,(H,25,29)(H,27,30)/p+1/t19-/m1/s1/fC22H21Cl2N4O2/h25,27-28H/q+1', fixed_inchikey='LLZCKRVJSZRHHK-ODWBQSFDNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-fce787c2-4', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@H](c3ccc(c(c3)Cl)Cl)O', inchi='InChI=1S/C17H12Cl2N2O2/c18-13-6-5-10(7-14(13)19)16(22)17(23)21-15-9-20-8-11-3-1-2-4-12(11)15/h1-9,16,22H,(H,21,23)/t16-/m0/s1', inchi_key='CKFWJQDYTZGUBQ-INIZCTEOSA-N', fixed_inchi='InChI=1/C17H12Cl2N2O2/c18-13-6-5-10(7-14(13)19)16(22)17(23)21-15-9-20-8-11-3-1-2-4-12(11)15/h1-9,16,22H,(H,21,23)/t16-/m0/s1/f/h21H', fixed_inchikey='CKFWJQDYTZGUBQ-MMUJGNLUNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='JAN-GHE-5a013bed-2', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)ncn2NC(=O)Cc3cccc(c3)Cl', inchi='InChI=1S/C15H12ClN3O/c16-12-5-3-4-11(8-12)9-15(20)18-19-10-17-13-6-1-2-7-14(13)19/h1-8,10H,9H2,(H,18,20)', inchi_key='YHLCUCKEOZVUDL-UHFFFAOYSA-N', fixed_inchi='InChI=1/C15H12ClN3O/c16-12-5-3-4-11(8-12)9-15(20)18-19-10-17-13-6-1-2-7-14(13)19/h1-8,10H,9H2,(H,18,20)/f/h18H', fixed_inchikey='YHLCUCKEOZVUDL-GPQMBLKYNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-a54ce14d-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C22H19ClN4O3/c1-24-20(28)12-27-11-18(17-8-14(23)6-7-16(17)22(27)30)21(29)26-19-10-25-9-13-4-2-3-5-15(13)19/h2-10,18H,11-12H2,1H3,(H,24,28)(H,26,29)/t18-/m1/s1', inchi_key='JTYFNCRZNYLUFK-GOSISDBHSA-N', fixed_inchi='InChI=1/C22H19ClN4O3/c1-24-20(28)12-27-11-18(17-8-14(23)6-7-16(17)22(27)30)21(29)26-19-10-25-9-13-4-2-3-5-15(13)19/h2-10,18H,11-12H2,1H3,(H,24,28)(H,26,29)/t18-/m1/s1/f/h24,26H', fixed_inchikey='JTYFNCRZNYLUFK-RPBBETCJNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-e9e99895-6', ids=None, provenance=LigandProvenance(isomeric_smiles='C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)CN4CCN(C4=O)C5CC5', inchi='InChI=1S/C26H25Cl2N5O3/c1-26(17-6-9-20(27)21(28)12-17,24(35)30-22-14-29-13-16-4-2-3-5-19(16)22)31-23(34)15-32-10-11-33(25(32)36)18-7-8-18/h2-6,9,12-14,18H,7-8,10-11,15H2,1H3,(H,30,35)(H,31,34)/t26-/m1/s1', inchi_key='CDPYVHPXDFRJSH-AREMUKBSSA-N', fixed_inchi='InChI=1/C26H25Cl2N5O3/c1-26(17-6-9-20(27)21(28)12-17,24(35)30-22-14-29-13-16-4-2-3-5-19(16)22)31-23(34)15-32-10-11-33(25(32)36)18-7-8-18/h2-6,9,12-14,18H,7-8,10-11,15H2,1H3,(H,30,35)(H,31,34)/t26-/m1/s1/f/h30-31H', fixed_inchikey='CDPYVHPXDFRJSH-CPUIGLMRNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='RAL-THA-2d450e86-10', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)F', inchi='InChI=1S/C17H13FN2O/c18-14-6-3-4-12(8-14)9-17(21)20-16-11-19-10-13-5-1-2-7-15(13)16/h1-8,10-11H,9H2,(H,20,21)', inchi_key='IMZAGSRTOVZPED-UHFFFAOYSA-N', fixed_inchi='InChI=1/C17H13FN2O/c18-14-6-3-4-12(8-14)9-17(21)20-16-11-19-10-13-5-1-2-7-15(13)16/h1-8,10-11H,9H2,(H,20,21)/f/h20H', fixed_inchikey='IMZAGSRTOVZPED-UYBDAZJANA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-90fd5f68-19', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cc(cc3)C(=O)N', inchi='InChI=1S/C18H14ClN3O2/c19-14-3-1-2-11(6-14)7-17(23)22-16-10-21-9-13-5-4-12(18(20)24)8-15(13)16/h1-6,8-10H,7H2,(H2,20,24)(H,22,23)', inchi_key='IODVSEDZYFGXPU-UHFFFAOYSA-N', fixed_inchi='InChI=1/C18H14ClN3O2/c19-14-3-1-2-11(6-14)7-17(23)22-16-10-21-9-13-5-4-12(18(20)24)8-15(13)16/h1-6,8-10H,7H2,(H2,20,24)(H,22,23)/f/h22H,20H2', fixed_inchikey='IODVSEDZYFGXPU-JQHVODBVNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-1cbc2fae-1', ids=None, provenance=LigandProvenance(isomeric_smiles='C[C@]1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C19H16ClN3O3S/c1-19(11-22-27(25,26)17-7-6-13(20)8-15(17)19)18(24)23-16-10-21-9-12-4-2-3-5-14(12)16/h2-10,22H,11H2,1H3,(H,23,24)/t19-/m1/s1', inchi_key='PHRFKYXEKRVOIU-LJQANCHMSA-N', fixed_inchi='InChI=1/C19H16ClN3O3S/c1-19(11-22-27(25,26)17-7-6-13(20)8-15(17)19)18(24)23-16-10-21-9-12-4-2-3-5-14(12)16/h2-10,22H,11H2,1H3,(H,23,24)/t19-/m1/s1/f/h23H', fixed_inchikey='PHRFKYXEKRVOIU-ZRLIBOMZNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-6f6ae286-5', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)C[N@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3ccc(c4)F)Cl', inchi='InChI=1S/C22H20ClFN4O2/c1-25-21(29)12-28-10-13-2-3-15(23)7-18(13)19(11-28)22(30)27-20-9-26-8-14-6-16(24)4-5-17(14)20/h2-9,19H,10-12H2,1H3,(H,25,29)(H,27,30)/p+1/t19-/m1/s1', inchi_key='HSFVRLOBMRHDCQ-LJQANCHMSA-O', fixed_inchi='InChI=1/C22H20ClFN4O2/c1-25-21(29)12-28-10-13-2-3-15(23)7-18(13)19(11-28)22(30)27-20-9-26-8-14-6-16(24)4-5-17(14)20/h2-9,19H,10-12H2,1H3,(H,25,29)(H,27,30)/p+1/t19-/m1/s1/fC22H21ClFN4O2/h25,27-28H/q+1', fixed_inchikey='HSFVRLOBMRHDCQ-IVTFTSJFNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-9e38fd34-1', ids=None, provenance=LigandProvenance(isomeric_smiles='C[C@@]1(c2cc(ccc2NC1=O)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C19H14ClN3O2/c1-19(14-8-12(20)6-7-15(14)22-17(19)24)18(25)23-16-10-21-9-11-4-2-3-5-13(11)16/h2-10H,1H3,(H,22,24)(H,23,25)/t19-/m0/s1', inchi_key='FZPBWXZGXXKTLK-IBGZPJMESA-N', fixed_inchi='InChI=1/C19H14ClN3O2/c1-19(14-8-12(20)6-7-15(14)22-17(19)24)18(25)23-16-10-21-9-11-4-2-3-5-13(11)16/h2-10H,1H3,(H,22,24)(H,23,25)/t19-/m0/s1/f/h22-23H', fixed_inchikey='FZPBWXZGXXKTLK-YOGRICEWNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='VLA-UCB-50c39ae8-2', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2N3C(=O)C[C@@]4(C3=O)CCOc5c4cc(cc5)Cl', inchi='InChI=1S/C21H15ClN2O3/c22-14-5-6-18-16(9-14)21(7-8-27-18)10-19(25)24(20(21)26)17-12-23-11-13-3-1-2-4-15(13)17/h1-6,9,11-12H,7-8,10H2/t21-/m0/s1', inchi_key='QOLVOMOIQPMUFC-NRFANRHFSA-N', fixed_inchi='InChI=1/C21H15ClN2O3/c22-14-5-6-18-16(9-14)21(7-8-27-18)10-19(25)24(20(21)26)17-12-23-11-13-3-1-2-4-15(13)17/h1-6,9,11-12H,7-8,10H2/t21-/m0/s1', fixed_inchikey='QOLVOMOIQPMUFC-NRFANRHFNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-7889e8da-5', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)C[N@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3ccc(c4)S(=O)(=O)C)Cl', inchi='InChI=1S/C23H23ClN4O4S/c1-25-22(29)13-28-11-14-3-4-16(24)8-19(14)20(12-28)23(30)27-21-10-26-9-15-7-17(33(2,31)32)5-6-18(15)21/h3-10,20H,11-13H2,1-2H3,(H,25,29)(H,27,30)/p+1/t20-/m1/s1', inchi_key='MZECSNVKOADBBO-HXUWFJFHSA-O', fixed_inchi='InChI=1/C23H23ClN4O4S/c1-25-22(29)13-28-11-14-3-4-16(24)8-19(14)20(12-28)23(30)27-21-10-26-9-15-7-17(33(2,31)32)5-6-18(15)21/h3-10,20H,11-13H2,1-2H3,(H,25,29)(H,27,30)/p+1/t20-/m1/s1/fC23H24ClN4O4S/h25,27-28H/q+1', fixed_inchikey='MZECSNVKOADBBO-HFAPNLDWNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ADA-UCB-6c2cb422-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl', inchi='InChI=1S/C17H13ClN2O/c18-14-6-3-4-12(8-14)9-17(21)20-16-11-19-10-13-5-1-2-7-15(13)16/h1-8,10-11H,9H2,(H,20,21)', inchi_key='VFGOVUIYBMUVAD-UHFFFAOYSA-N', fixed_inchi='InChI=1/C17H13ClN2O/c18-14-6-3-4-12(8-14)9-17(21)20-16-11-19-10-13-5-1-2-7-15(13)16/h1-8,10-11H,9H2,(H,20,21)/f/h20H', fixed_inchikey='VFGOVUIYBMUVAD-UYBDAZJANA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-4223bc15-40', ids=None, provenance=LigandProvenance(isomeric_smiles='Cn1c(ccn1)C(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl', inchi='InChI=1S/C24H20ClN5O2/c1-29-22(8-9-27-29)24(32)30-13-16-6-7-17(25)10-19(16)20(14-30)23(31)28-21-12-26-11-15-4-2-3-5-18(15)21/h2-12,20H,13-14H2,1H3,(H,28,31)/t20-/m1/s1', inchi_key='LZTSPUJFXOCHAI-HXUWFJFHSA-N', fixed_inchi='InChI=1/C24H20ClN5O2/c1-29-22(8-9-27-29)24(32)30-13-16-6-7-17(25)10-19(16)20(14-30)23(31)28-21-12-26-11-15-4-2-3-5-18(15)21/h2-12,20H,13-14H2,1H3,(H,28,31)/t20-/m1/s1/f/h28H', fixed_inchikey='LZTSPUJFXOCHAI-PQCKPKJFNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-fe871b40-11', ids=None, provenance=LigandProvenance(isomeric_smiles='CO[C@]1(CCOc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C20H16ClFN2O3/c1-26-20(6-7-27-18-9-16(22)15(21)8-14(18)20)19(25)24-17-11-23-10-12-4-2-3-5-13(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1', inchi_key='FBLHAFJQTKYFLC-FQEVSTJZSA-N', fixed_inchi='InChI=1/C20H16ClFN2O3/c1-26-20(6-7-27-18-9-16(22)15(21)8-14(18)20)19(25)24-17-11-23-10-12-4-2-3-5-13(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1/f/h24H', fixed_inchikey='FBLHAFJQTKYFLC-ZSWWDKBRNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-c3a96089-4', ids=None, provenance=LigandProvenance(isomeric_smiles='CC(=O)Nc1ccc(cn1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4', inchi='InChI=1S/C25H21ClN4O2/c1-17(31)29-24-10-9-22(15-28-24)30(16-18-5-4-7-21(26)11-18)25(32)12-20-14-27-13-19-6-2-3-8-23(19)20/h2-11,13-15H,12,16H2,1H3,(H,28,29,31)', inchi_key='LTNIKFLJOUNFAI-UHFFFAOYSA-N', fixed_inchi='InChI=1/C25H21ClN4O2/c1-17(31)29-24-10-9-22(15-28-24)30(16-18-5-4-7-21(26)11-18)25(32)12-20-14-27-13-19-6-2-3-8-23(19)20/h2-11,13-15H,12,16H2,1H3,(H,28,29,31)/f/h29H', fixed_inchikey='LTNIKFLJOUNFAI-PKRZOPRNNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-c7726e07-5', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)C[N@H+]1Cc2ccc(cc2[C@]3(C1)CCN(C3=O)c4cncc5c4cccc5)Cl', inchi='InChI=1S/C24H23ClN4O2/c1-26-22(30)14-28-13-17-6-7-18(25)10-20(17)24(15-28)8-9-29(23(24)31)21-12-27-11-16-4-2-3-5-19(16)21/h2-7,10-12H,8-9,13-15H2,1H3,(H,26,30)/p+1/t24-/m1/s1', inchi_key='KZHDXVVSRJEQJU-XMMPIXPASA-O', fixed_inchi='InChI=1/C24H23ClN4O2/c1-26-22(30)14-28-13-17-6-7-18(25)10-20(17)24(15-28)8-9-29(23(24)31)21-12-27-11-16-4-2-3-5-19(16)21/h2-7,10-12H,8-9,13-15H2,1H3,(H,26,30)/p+1/t24-/m1/s1/fC24H24ClN4O2/h26,28H/q+1', fixed_inchikey='KZHDXVVSRJEQJU-CBKJWKAPNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-12c4873b-5', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@H+](Cc4c3cc(cc4)Cl)[C@@H]5CCNC5=O', inchi='InChI=1S/C23H21ClN4O2/c24-16-6-5-15-12-28(21-7-8-26-23(21)30)13-19(18(15)9-16)22(29)27-20-11-25-10-14-3-1-2-4-17(14)20/h1-6,9-11,19,21H,7-8,12-13H2,(H,26,30)(H,27,29)/p+1/t19-,21-/m1/s1', inchi_key='TUGUABFGTODCQJ-TZIWHRDSSA-O', fixed_inchi='InChI=1/C23H21ClN4O2/c24-16-6-5-15-12-28(21-7-8-26-23(21)30)13-19(18(15)9-16)22(29)27-20-11-25-10-14-3-1-2-4-17(14)20/h1-6,9-11,19,21H,7-8,12-13H2,(H,26,30)(H,27,29)/p+1/t19-,21-/m1/s1/fC23H22ClN4O2/h26-28H/q+1', fixed_inchikey='TUGUABFGTODCQJ-ZCQQPZJYNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDG-MED-5d232de5-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl', inchi='InChI=1S/C19H14ClFN2O2/c20-12-2-4-18-16(7-12)14(5-6-25-18)19(24)23-17-10-22-9-11-1-3-13(21)8-15(11)17/h1-4,7-10,14H,5-6H2,(H,23,24)/t14-/m1/s1', inchi_key='YVSNGUCAHVBFFA-CQSZACIVSA-N', fixed_inchi='InChI=1/C19H14ClFN2O2/c20-12-2-4-18-16(7-12)14(5-6-25-18)19(24)23-17-10-22-9-11-1-3-13(21)8-15(11)17/h1-4,7-10,14H,5-6H2,(H,23,24)/t14-/m1/s1/f/h23H', fixed_inchikey='YVSNGUCAHVBFFA-NFBKTVIUNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-6c284e65-1', ids=None, provenance=LigandProvenance(isomeric_smiles='CN(C)c1ccc(nc1)N(Cc2cccc(c2)Cl)C(=O)Cc3cncc4c3cccc4', inchi='InChI=1S/C25H23ClN4O/c1-29(2)22-10-11-24(28-16-22)30(17-18-6-5-8-21(26)12-18)25(31)13-20-15-27-14-19-7-3-4-9-23(19)20/h3-12,14-16H,13,17H2,1-2H3', inchi_key='UJFDJUBIAPUKQV-UHFFFAOYSA-N', fixed_inchi='InChI=1/C25H23ClN4O/c1-29(2)22-10-11-24(28-16-22)30(17-18-6-5-8-21(26)12-18)25(31)13-20-15-27-14-19-7-3-4-9-23(19)20/h3-12,14-16H,13,17H2,1-2H3', fixed_inchikey='UJFDJUBIAPUKQV-UHFFFAOYNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-5cd9ea36-13', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@H+](Cc4c3cc(cc4)Cl)CC(=O)NC5CC5', inchi='InChI=1S/C24H23ClN4O2/c25-17-6-5-16-12-29(14-23(30)27-18-7-8-18)13-21(20(16)9-17)24(31)28-22-11-26-10-15-3-1-2-4-19(15)22/h1-6,9-11,18,21H,7-8,12-14H2,(H,27,30)(H,28,31)/p+1/t21-/m1/s1', inchi_key='ULPUVHVLGAEZBJ-OAQYLSRUSA-O', fixed_inchi='InChI=1/C24H23ClN4O2/c25-17-6-5-16-12-29(14-23(30)27-18-7-8-18)13-21(20(16)9-17)24(31)28-22-11-26-10-15-3-1-2-4-19(15)22/h1-6,9-11,18,21H,7-8,12-14H2,(H,27,30)(H,28,31)/p+1/t21-/m1/s1/fC24H24ClN4O2/h27-29H/q+1', fixed_inchikey='ULPUVHVLGAEZBJ-GJEMBCJCNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='PET-UNK-8df914d1-2', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccn2c(c1)[nH+]cc2NC(=O)Cc3cccc(c3)Cl', inchi='InChI=1S/C15H12ClN3O/c16-12-5-3-4-11(8-12)9-15(20)18-14-10-17-13-6-1-2-7-19(13)14/h1-8,10H,9H2,(H,18,20)/p+1', inchi_key='GRCPKASYWFJZEJ-UHFFFAOYSA-O', fixed_inchi='InChI=1/C15H12ClN3O/c16-12-5-3-4-11(8-12)9-15(20)18-14-10-17-13-6-1-2-7-19(13)14/h1-8,10H,9H2,(H,18,20)/p+1/fC15H13ClN3O/h17-18H/q+1', fixed_inchikey='GRCPKASYWFJZEJ-ILWHFNFBNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='BEN-DND-c852c98b-10', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)Nc3cncc4c3C[NH2+]CC4', inchi='InChI=1S/C18H18ClN3O2/c19-12-1-2-17-14(7-12)13(4-6-24-17)18(23)22-16-10-21-8-11-3-5-20-9-15(11)16/h1-2,7-8,10,13,20H,3-6,9H2,(H,22,23)/p+1/t13-/m1/s1', inchi_key='MLMSDXNATONIOS-CYBMUJFWSA-O', fixed_inchi='InChI=1/C18H18ClN3O2/c19-12-1-2-17-14(7-12)13(4-6-24-17)18(23)22-16-10-21-8-11-3-5-20-9-15(11)16/h1-2,7-8,10,13,20H,3-6,9H2,(H,22,23)/p+1/t13-/m1/s1/fC18H19ClN3O2/h20,22H/q+1', fixed_inchikey='MLMSDXNATONIOS-OBQFDTAGNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='BEN-BAS-c2bc0d80-7', ids=None, provenance=LigandProvenance(isomeric_smiles='CN1C(=O)N(C(=O)[C@@]12CCOc3c2cc(cc3)Cl)c4cncc5c4cccc5', inchi='InChI=1S/C21H16ClN3O3/c1-24-20(27)25(17-12-23-11-13-4-2-3-5-15(13)17)19(26)21(24)8-9-28-18-7-6-14(22)10-16(18)21/h2-7,10-12H,8-9H2,1H3/t21-/m0/s1', inchi_key='JBTXEVNTEFVYSG-NRFANRHFSA-N', fixed_inchi='InChI=1/C21H16ClN3O3/c1-24-20(27)25(17-12-23-11-13-4-2-3-5-15(13)17)19(26)21(24)8-9-28-18-7-6-14(22)10-16(18)21/h2-7,10-12H,8-9H2,1H3/t21-/m0/s1', fixed_inchikey='JBTXEVNTEFVYSG-NRFANRHFNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-be9e6f63-3', ids=None, provenance=LigandProvenance(isomeric_smiles='CS(=O)(=O)Nc1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N', inchi='InChI=1S/C25H24ClN5O5S2/c1-37(33,34)30-19-4-5-20-17(8-19)10-28-11-23(20)29-24(32)22-13-31(12-16-2-3-18(26)9-21(16)22)38(35,36)15-25(14-27)6-7-25/h2-5,8-11,22,30H,6-7,12-13,15H2,1H3,(H,29,32)/t22-/m1/s1', inchi_key='VNRACBLIZVOLEF-JOCHJYFZSA-N', fixed_inchi='InChI=1/C25H24ClN5O5S2/c1-37(33,34)30-19-4-5-20-17(8-19)10-28-11-23(20)29-24(32)22-13-31(12-16-2-3-18(26)9-21(16)22)38(35,36)15-25(14-27)6-7-25/h2-5,8-11,22,30H,6-7,12-13,15H2,1H3,(H,29,32)/t22-/m1/s1/f/h29H', fixed_inchikey='VNRACBLIZVOLEF-ZJLLOKRPNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-5cd9ea36-23', ids=None, provenance=LigandProvenance(isomeric_smiles='CN(CCO)S(=O)(=O)[N@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl', inchi='InChI=1S/C22H23ClN4O4S/c1-26(8-9-28)32(30,31)27-13-16-6-7-17(23)10-19(16)20(14-27)22(29)25-21-12-24-11-15-4-2-3-5-18(15)21/h2-7,10-12,20,28H,8-9,13-14H2,1H3,(H,25,29)/t20-/m1/s1', inchi_key='RGTAJMPNICITLK-HXUWFJFHSA-N', fixed_inchi='InChI=1/C22H23ClN4O4S/c1-26(8-9-28)32(30,31)27-13-16-6-7-17(23)10-19(16)20(14-27)22(29)25-21-12-24-11-15-4-2-3-5-18(15)21/h2-7,10-12,20,28H,8-9,13-14H2,1H3,(H,25,29)/t20-/m1/s1/f/h25H', fixed_inchikey='RGTAJMPNICITLK-KLFDUCQCNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MIC-UNK-08cd9c58-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cccn3', inchi='InChI=1S/C16H12ClN3O/c17-12-4-1-3-11(7-12)8-16(21)20-15-10-18-9-14-13(15)5-2-6-19-14/h1-7,9-10H,8H2,(H,20,21)', inchi_key='ACBAQCKSRSEYGV-UHFFFAOYSA-N', fixed_inchi='InChI=1/C16H12ClN3O/c17-12-4-1-3-11(7-12)8-16(21)20-15-10-18-9-14-13(15)5-2-6-19-14/h1-7,9-10H,8H2,(H,20,21)/f/h20H', fixed_inchikey='ACBAQCKSRSEYGV-UYBDAZJANA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-12c4873b-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)C1(CC1)N2C[C@H](c3cc(ccc3C2=O)Cl)C(=O)Nc4cncc5c4cccc5', inchi='InChI=1S/C24H21ClN4O3/c1-26-23(32)24(8-9-24)29-13-19(18-10-15(25)6-7-17(18)22(29)31)21(30)28-20-12-27-11-14-4-2-3-5-16(14)20/h2-7,10-12,19H,8-9,13H2,1H3,(H,26,32)(H,28,30)/t19-/m1/s1', inchi_key='IDFXYIJLVZRFSF-LJQANCHMSA-N', fixed_inchi='InChI=1/C24H21ClN4O3/c1-26-23(32)24(8-9-24)29-13-19(18-10-15(25)6-7-17(18)22(29)31)21(30)28-20-12-27-11-14-4-2-3-5-16(14)20/h2-7,10-12,19H,8-9,13H2,1H3,(H,26,32)(H,28,30)/t19-/m1/s1/f/h26,28H', fixed_inchikey='IDFXYIJLVZRFSF-IBTZCTHDNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ERI-UCB-ce40166b-17', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCCOc3cc(cc(c3)Cl)O[C@H]4CC(=O)N4', inchi='InChI=1S/C21H18ClN3O5/c22-12-7-13(9-14(8-12)30-20-11-19(27)25-20)29-6-5-23-21(28)16-10-18(26)24-17-4-2-1-3-15(16)17/h1-4,7-10,20H,5-6,11H2,(H,23,28)(H,24,26)(H,25,27)/t20-/m0/s1', inchi_key='SNQHLYWSRJDLGK-FQEVSTJZSA-N', fixed_inchi='InChI=1/C21H18ClN3O5/c22-12-7-13(9-14(8-12)30-20-11-19(27)25-20)29-6-5-23-21(28)16-10-18(26)24-17-4-2-1-3-15(16)17/h1-4,7-10,20H,5-6,11H2,(H,23,28)(H,24,26)(H,25,27)/t20-/m0/s1/f/h23-25H', fixed_inchikey='SNQHLYWSRJDLGK-DHKJJFSMNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='RAL-THA-4aa06b95-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)C(=O)N', inchi='InChI=1S/C20H17ClN4O2/c21-13-5-6-18-16(9-13)15(7-8-25(18)20(22)27)19(26)24-17-11-23-10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H2,22,27)(H,24,26)/t15-/m1/s1', inchi_key='RKWNGNYSSGAJBH-OAHLLOKOSA-N', fixed_inchi='InChI=1/C20H17ClN4O2/c21-13-5-6-18-16(9-13)15(7-8-25(18)20(22)27)19(26)24-17-11-23-10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H2,22,27)(H,24,26)/t15-/m1/s1/f/h24H,22H2', fixed_inchikey='RKWNGNYSSGAJBH-FATYPRQHNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-5cd9ea36-14', ids=None, provenance=LigandProvenance(isomeric_smiles='C[C@@H](C(=O)NC)[N@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl', inchi='InChI=1S/C23H23ClN4O2/c1-14(22(29)25-2)28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)27-21-11-26-10-15-5-3-4-6-18(15)21/h3-11,14,20H,12-13H2,1-2H3,(H,25,29)(H,27,30)/p+1/t14-,20+/m0/s1', inchi_key='JYNPSSIRIGNSBA-VBKZILBWSA-O', fixed_inchi='InChI=1/C23H23ClN4O2/c1-14(22(29)25-2)28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)27-21-11-26-10-15-5-3-4-6-18(15)21/h3-11,14,20H,12-13H2,1-2H3,(H,25,29)(H,27,30)/p+1/t14-,20+/m0/s1/fC23H24ClN4O2/h25,27-28H/q+1', fixed_inchikey='JYNPSSIRIGNSBA-KHCBDWAMNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='BEN-DND-c852c98b-5', ids=None, provenance=LigandProvenance(isomeric_smiles='CS(=O)(=O)c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl', inchi='InChI=1S/C20H17ClN2O4S/c1-28(25,26)14-4-2-12-10-22-11-18(16(12)9-14)23-20(24)15-6-7-27-19-5-3-13(21)8-17(15)19/h2-5,8-11,15H,6-7H2,1H3,(H,23,24)/t15-/m1/s1', inchi_key='ULOCCHXCKCKCRD-OAHLLOKOSA-N', fixed_inchi='InChI=1/C20H17ClN2O4S/c1-28(25,26)14-4-2-12-10-22-11-18(16(12)9-14)23-20(24)15-6-7-27-19-5-3-13(21)8-17(15)19/h2-5,8-11,15H,6-7H2,1H3,(H,23,24)/t15-/m1/s1/f/h23H', fixed_inchikey='ULOCCHXCKCKCRD-UEBCHADLNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='RAL-THA-8416115c-13', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCN(c4c3cc(cc4)Cl)Cc5[nH]cnn5', inchi='InChI=1S/C22H19ClN6O/c23-15-5-6-20-18(9-15)17(7-8-29(20)12-21-25-13-26-28-21)22(30)27-19-11-24-10-14-3-1-2-4-16(14)19/h1-6,9-11,13,17H,7-8,12H2,(H,27,30)(H,25,26,28)/t17-/m1/s1', inchi_key='OGUUARWRDDBIAJ-QGZVFWFLSA-N', fixed_inchi='InChI=1/C22H19ClN6O/c23-15-5-6-20-18(9-15)17(7-8-29(20)12-21-25-13-26-28-21)22(30)27-19-11-24-10-14-3-1-2-4-16(14)19/h1-6,9-11,13,17H,7-8,12H2,(H,27,30)(H,25,26,28)/t17-/m1/s1/f/h25,27H', fixed_inchikey='OGUUARWRDDBIAJ-UFZJRVTMNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-6f6ae286-3', ids=None, provenance=LigandProvenance(isomeric_smiles='CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3ccc(c4)F', inchi='InChI=1S/C20H16ClFN2O3/c1-26-20(6-7-27-18-5-2-13(21)9-16(18)20)19(25)24-17-11-23-10-12-8-14(22)3-4-15(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1', inchi_key='FQAWNARVGLFFLT-FQEVSTJZSA-N', fixed_inchi='InChI=1/C20H16ClFN2O3/c1-26-20(6-7-27-18-5-2-13(21)9-16(18)20)19(25)24-17-11-23-10-12-8-14(22)3-4-15(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1/f/h24H', fixed_inchikey='FQAWNARVGLFFLT-ZSWWDKBRNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-1cbc2fae-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CC[C@]1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C20H18ClN3O3S/c1-2-20(12-23-28(26,27)18-8-7-14(21)9-16(18)20)19(25)24-17-11-22-10-13-5-3-4-6-15(13)17/h3-11,23H,2,12H2,1H3,(H,24,25)/t20-/m1/s1', inchi_key='MYVKMPCLLUQWHY-HXUWFJFHSA-N', fixed_inchi='InChI=1/C20H18ClN3O3S/c1-2-20(12-23-28(26,27)18-8-7-14(21)9-16(18)20)19(25)24-17-11-22-10-13-5-3-4-6-15(13)17/h3-11,23H,2,12H2,1H3,(H,24,25)/t20-/m1/s1/f/h24H', fixed_inchikey='MYVKMPCLLUQWHY-GOANIERMNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-UNI-8d415491-6', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl', inchi='InChI=1S/C19H14Cl2FN3O/c20-15-6-14-12(3-4-24-17(14)7-16(15)21)19(26)25-18-9-23-8-10-1-2-11(22)5-13(10)18/h1-2,5-9,12,24H,3-4H2,(H,25,26)/t12-/m1/s1', inchi_key='NUXDKRDLDDGPBW-GFCCVEGCSA-N', fixed_inchi='InChI=1/C19H14Cl2FN3O/c20-15-6-14-12(3-4-24-17(14)7-16(15)21)19(26)25-18-9-23-8-10-1-2-11(22)5-13(10)18/h1-2,5-9,12,24H,3-4H2,(H,25,26)/t12-/m1/s1/f/h25H', fixed_inchikey='NUXDKRDLDDGPBW-LMWNNXGBNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-1f3f1a6f-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H](c3ccc(c(c3)Cl)Cl)[NH3+]', inchi='InChI=1S/C17H13Cl2N3O/c18-13-6-5-10(7-14(13)19)16(20)17(23)22-15-9-21-8-11-3-1-2-4-12(11)15/h1-9,16H,20H2,(H,22,23)/p+1/t16-/m1/s1', inchi_key='WYMRTHFDSBYEJI-MRXNPFEDSA-O', fixed_inchi='InChI=1/C17H13Cl2N3O/c18-13-6-5-10(7-14(13)19)16(20)17(23)22-15-9-21-8-11-3-1-2-4-12(11)15/h1-9,16H,20H2,(H,22,23)/p+1/t16-/m1/s1/fC17H14Cl2N3O/h20,22H/q+1', fixed_inchikey='WYMRTHFDSBYEJI-JBNIWRIWNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-6bf93aa8-1', ids=None, provenance=LigandProvenance(isomeric_smiles='CNS(=O)(=O)c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)OC', inchi='InChI=1S/C21H20ClN3O5S/c1-23-31(27,28)15-4-5-16-13(9-15)11-24-12-18(16)25-20(26)21(29-2)7-8-30-19-6-3-14(22)10-17(19)21/h3-6,9-12,23H,7-8H2,1-2H3,(H,25,26)/t21-/m0/s1', inchi_key='MJNZSTCPXGKUKK-NRFANRHFSA-N', fixed_inchi='InChI=1/C21H20ClN3O5S/c1-23-31(27,28)15-4-5-16-13(9-15)11-24-12-18(16)25-20(26)21(29-2)7-8-30-19-6-3-14(22)10-17(19)21/h3-6,9-12,23H,7-8H2,1-2H3,(H,25,26)/t21-/m0/s1/f/h25H', fixed_inchikey='MJNZSTCPXGKUKK-NAUSHLRJNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MIK-UNK-78dbf1b8-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cc2c(cc1Cl)[C@@H](CNS2(=O)=O)C(=O)Nc3cncc4c3CCCC4', inchi='InChI=1S/C18H18ClN3O3S/c19-12-5-6-17-14(7-12)15(9-21-26(17,24)25)18(23)22-16-10-20-8-11-3-1-2-4-13(11)16/h5-8,10,15,21H,1-4,9H2,(H,22,23)/t15-/m1/s1', inchi_key='HAFJUHKWFUKUJR-OAHLLOKOSA-N', fixed_inchi='InChI=1/C18H18ClN3O3S/c19-12-5-6-17-14(7-12)15(9-21-26(17,24)25)18(23)22-16-10-20-8-11-3-1-2-4-13(11)16/h5-8,10,15,21H,1-4,9H2,(H,22,23)/t15-/m1/s1/f/h22H', fixed_inchikey='HAFJUHKWFUKUJR-RYSKXMCPNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-3ccb8ef6-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[NH2+]Cc4c3cc(cc4)Cl', inchi='InChI=1S/C19H16ClN3O/c20-14-6-5-13-9-21-10-17(16(13)7-14)19(24)23-18-11-22-8-12-3-1-2-4-15(12)18/h1-8,11,17,21H,9-10H2,(H,23,24)/p+1/t17-/m1/s1', inchi_key='SYSIIGBRVBHDHN-QGZVFWFLSA-O', fixed_inchi='InChI=1/C19H16ClN3O/c20-14-6-5-13-9-21-10-17(16(13)7-14)19(24)23-18-11-22-8-12-3-1-2-4-15(12)18/h1-8,11,17,21H,9-10H2,(H,23,24)/p+1/t17-/m1/s1/fC19H17ClN3O/h21,23H/q+1', fixed_inchikey='SYSIIGBRVBHDHN-MBZQGUPJNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-afd4d4fd-2', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)Cc3cccc(n3)Cl', inchi='InChI=1S/C16H12ClN3O/c17-15-7-3-5-12(19-15)8-16(21)20-14-10-18-9-11-4-1-2-6-13(11)14/h1-7,9-10H,8H2,(H,20,21)', inchi_key='YZQKBSHQXMHNSJ-UHFFFAOYSA-N', fixed_inchi='InChI=1/C16H12ClN3O/c17-15-7-3-5-12(19-15)8-16(21)20-14-10-18-9-11-4-1-2-6-13(11)14/h1-7,9-10H,8H2,(H,20,21)/f/h20H', fixed_inchikey='YZQKBSHQXMHNSJ-UYBDAZJANA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MIK-ENA-5d9157e9-5', ids=None, provenance=LigandProvenance(isomeric_smiles='C[C@]1(CNS(=O)(=O)c2c1cc(cc2)Cl)C(=O)Nc3cncc4c3CCCC4', inchi='InChI=1S/C19H20ClN3O3S/c1-19(11-22-27(25,26)17-7-6-13(20)8-15(17)19)18(24)23-16-10-21-9-12-4-2-3-5-14(12)16/h6-10,22H,2-5,11H2,1H3,(H,23,24)/t19-/m1/s1', inchi_key='OLOUVJHSJAVGMH-LJQANCHMSA-N', fixed_inchi='InChI=1/C19H20ClN3O3S/c1-19(11-22-27(25,26)17-7-6-13(20)8-15(17)19)18(24)23-16-10-21-9-12-4-2-3-5-14(12)16/h6-10,22H,2-5,11H2,1H3,(H,23,24)/t19-/m1/s1/f/h23H', fixed_inchikey='OLOUVJHSJAVGMH-ZRLIBOMZNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-90fd5f68-20', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl', inchi='InChI=1S/C19H16ClN3O2/c1-21-19(25)13-5-6-14-10-22-11-17(16(14)9-13)23-18(24)8-12-3-2-4-15(20)7-12/h2-7,9-11H,8H2,1H3,(H,21,25)(H,23,24)', inchi_key='MQGFIRADDQPUFN-UHFFFAOYSA-N', fixed_inchi='InChI=1/C19H16ClN3O2/c1-21-19(25)13-5-6-14-10-22-11-17(16(14)9-13)23-18(24)8-12-3-2-4-15(20)7-12/h2-7,9-11H,8H2,1H3,(H,21,25)(H,23,24)/f/h21,23H', fixed_inchikey='MQGFIRADDQPUFN-NPQUBYNZNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-90fd5f68-14', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2ccc(c3)OCC[NH+]4CCCC4', inchi='InChI=1S/C23H24ClN3O2/c24-19-5-3-4-17(12-19)13-23(28)26-22-16-25-15-18-14-20(6-7-21(18)22)29-11-10-27-8-1-2-9-27/h3-7,12,14-16H,1-2,8-11,13H2,(H,26,28)/p+1', inchi_key='MIPAPSMIEZDAGL-UHFFFAOYSA-O', fixed_inchi='InChI=1/C23H24ClN3O2/c24-19-5-3-4-17(12-19)13-23(28)26-22-16-25-15-18-14-20(6-7-21(18)22)29-11-10-27-8-1-2-9-27/h3-7,12,14-16H,1-2,8-11,13H2,(H,26,28)/p+1/fC23H25ClN3O2/h26-27H/q+1', fixed_inchikey='MIPAPSMIEZDAGL-ITFXMKCONA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='PET-UNK-d899bab6-1', ids=None, provenance=LigandProvenance(isomeric_smiles='CN(C)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl', inchi='InChI=1S/C19H18ClN3O/c1-23(2)16-7-6-14-11-21-12-18(17(14)10-16)22-19(24)9-13-4-3-5-15(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,24)', inchi_key='YDRXFINTBCAEPL-UHFFFAOYSA-N', fixed_inchi='InChI=1/C19H18ClN3O/c1-23(2)16-7-6-14-11-21-12-18(17(14)10-16)22-19(24)9-13-4-3-5-15(20)8-13/h3-8,10-12H,9H2,1-2H3,(H,22,24)/f/h22H', fixed_inchikey='YDRXFINTBCAEPL-QWOVJGMINA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-f9802937-7', ids=None, provenance=LigandProvenance(isomeric_smiles='COc1ccc2cncc(c2c1)NC(=O)[C@@H]3CCOc4c3cc(cc4)Cl', inchi='InChI=1S/C20H17ClN2O3/c1-25-14-4-2-12-10-22-11-18(16(12)9-14)23-20(24)15-6-7-26-19-5-3-13(21)8-17(15)19/h2-5,8-11,15H,6-7H2,1H3,(H,23,24)/t15-/m1/s1', inchi_key='FBODVAAXKKPILK-OAHLLOKOSA-N', fixed_inchi='InChI=1/C20H17ClN2O3/c1-25-14-4-2-12-10-22-11-18(16(12)9-14)23-20(24)15-6-7-26-19-5-3-13(21)8-17(15)19/h2-5,8-11,15H,6-7H2,1H3,(H,23,24)/t15-/m1/s1/f/h23H', fixed_inchikey='FBODVAAXKKPILK-UEBCHADLNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-1981ceba-2', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)N5CCC5', inchi='InChI=1S/C22H21ClN4O3S/c23-17-7-6-16-13-27(31(29,30)26-8-3-9-26)14-20(19(16)10-17)22(28)25-21-12-24-11-15-4-1-2-5-18(15)21/h1-2,4-7,10-12,20H,3,8-9,13-14H2,(H,25,28)/t20-/m1/s1', inchi_key='DAHOAXWCUDTPIS-HXUWFJFHSA-N', fixed_inchi='InChI=1/C22H21ClN4O3S/c23-17-7-6-16-13-27(31(29,30)26-8-3-9-26)14-20(19(16)10-17)22(28)25-21-12-24-11-15-4-1-2-5-18(15)21/h1-2,4-7,10-12,20H,3,8-9,13-14H2,(H,25,28)/t20-/m1/s1/f/h25H', fixed_inchikey='DAHOAXWCUDTPIS-KLFDUCQCNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-9c80c481-1', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)COC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C23H22ClN3O4/c1-25-21(28)13-30-14-23(8-9-31-20-7-6-16(24)10-18(20)23)22(29)27-19-12-26-11-15-4-2-3-5-17(15)19/h2-7,10-12H,8-9,13-14H2,1H3,(H,25,28)(H,27,29)/t23-/m0/s1', inchi_key='ZVIGUBNCYLIRDY-QHCPKHFHSA-N', fixed_inchi='InChI=1/C23H22ClN3O4/c1-25-21(28)13-30-14-23(8-9-31-20-7-6-16(24)10-18(20)23)22(29)27-19-12-26-11-15-4-2-3-5-17(15)19/h2-7,10-12H,8-9,13-14H2,1H3,(H,25,28)(H,27,29)/t23-/m0/s1/f/h25,27H', fixed_inchikey='ZVIGUBNCYLIRDY-PDLQQGPENA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-76744c27-4', ids=None, provenance=LigandProvenance(isomeric_smiles='COC1(CC1)CS(=O)(=O)N2Cc3ccc(cc3[C@@H](C2)C(=O)Nc4cncc5c4cccc5)Cl', inchi='InChI=1S/C24H24ClN3O4S/c1-32-24(8-9-24)15-33(30,31)28-13-17-6-7-18(25)10-20(17)21(14-28)23(29)27-22-12-26-11-16-4-2-3-5-19(16)22/h2-7,10-12,21H,8-9,13-15H2,1H3,(H,27,29)/t21-/m1/s1', inchi_key='XRLQZDQTHAVICV-OAQYLSRUSA-N', fixed_inchi='InChI=1/C24H24ClN3O4S/c1-32-24(8-9-24)15-33(30,31)28-13-17-6-7-18(25)10-20(17)21(14-28)23(29)27-22-12-26-11-16-4-2-3-5-19(16)22/h2-7,10-12,21H,8-9,13-15H2,1H3,(H,27,29)/t21-/m1/s1/f/h27H', fixed_inchikey='XRLQZDQTHAVICV-AXJFXLNJNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-96f51285-5', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cc2cncc(c2cc1F)NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl', inchi='InChI=1S/C19H13ClF2N2O2/c20-15-6-14-12(3-4-26-18(14)7-16(15)22)19(25)24-17-9-23-8-10-1-2-11(21)5-13(10)17/h1-2,5-9,12H,3-4H2,(H,24,25)/t12-/m1/s1', inchi_key='VPVQGEOZXDRIEP-GFCCVEGCSA-N', fixed_inchi='InChI=1/C19H13ClF2N2O2/c20-15-6-14-12(3-4-26-18(14)7-16(15)22)19(25)24-17-9-23-8-10-1-2-11(21)5-13(10)17/h1-2,5-9,12H,3-4H2,(H,24,25)/t12-/m1/s1/f/h24H', fixed_inchikey='VPVQGEOZXDRIEP-SVSJVYIWNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-43f8f7d6-6', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(C(=O)c4c3cc(cc4)Cl)CC(=O)NC5COC5', inchi='InChI=1S/C24H21ClN4O4/c25-15-5-6-18-19(7-15)20(10-29(24(18)32)11-22(30)27-16-12-33-13-16)23(31)28-21-9-26-8-14-3-1-2-4-17(14)21/h1-9,16,20H,10-13H2,(H,27,30)(H,28,31)/t20-/m1/s1', inchi_key='BLCZQPHMPCEAIL-HXUWFJFHSA-N', fixed_inchi='InChI=1/C24H21ClN4O4/c25-15-5-6-18-19(7-15)20(10-29(24(18)32)11-22(30)27-16-12-33-13-16)23(31)28-21-9-26-8-14-3-1-2-4-17(14)21/h1-9,16,20H,10-13H2,(H,27,30)(H,28,31)/t20-/m1/s1/f/h27-28H', fixed_inchikey='BLCZQPHMPCEAIL-VKDJAMJGNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-bfb445d4-2', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)nnn2NC(=O)Cc3cccc(c3)Cl', inchi='InChI=1S/C14H11ClN4O/c15-11-5-3-4-10(8-11)9-14(20)17-19-13-7-2-1-6-12(13)16-18-19/h1-8H,9H2,(H,17,20)', inchi_key='OYXJREXTFZDGLT-UHFFFAOYSA-N', fixed_inchi='InChI=1/C14H11ClN4O/c15-11-5-3-4-10(8-11)9-14(20)17-19-13-7-2-1-6-12(13)16-18-19/h1-8H,9H2,(H,17,20)/f/h17H', fixed_inchikey='OYXJREXTFZDGLT-HCKMINDGNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-8695a11f-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2N3CC[C@](C3=O)(c4cccc(c4)Cl)O', inchi='InChI=1S/C19H15ClN2O2/c20-15-6-3-5-14(10-15)19(24)8-9-22(18(19)23)17-12-21-11-13-4-1-2-7-16(13)17/h1-7,10-12,24H,8-9H2/t19-/m1/s1', inchi_key='YJEUVMCEEMSKGZ-LJQANCHMSA-N', fixed_inchi='InChI=1/C19H15ClN2O2/c20-15-6-3-5-14(10-15)19(24)8-9-22(18(19)23)17-12-21-11-13-4-1-2-7-16(13)17/h1-7,10-12,24H,8-9H2/t19-/m1/s1', fixed_inchikey='YJEUVMCEEMSKGZ-LJQANCHMNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-ecbed2ba-12', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2N3CC[C@@]4(C3=O)C[N@H+](Cc5c4cc(cc5)Cl)CC(=O)NCC6CC6', inchi='InChI=1S/C27H27ClN4O2/c28-21-8-7-20-15-31(16-25(33)30-12-18-5-6-18)17-27(23(20)11-21)9-10-32(26(27)34)24-14-29-13-19-3-1-2-4-22(19)24/h1-4,7-8,11,13-14,18H,5-6,9-10,12,15-17H2,(H,30,33)/p+1/t27-/m1/s1', inchi_key='RIGXBQKBYSFBJB-HHHXNRCGSA-O', fixed_inchi='InChI=1/C27H27ClN4O2/c28-21-8-7-20-15-31(16-25(33)30-12-18-5-6-18)17-27(23(20)11-21)9-10-32(26(27)34)24-14-29-13-19-3-1-2-4-22(19)24/h1-4,7-8,11,13-14,18H,5-6,9-10,12,15-17H2,(H,30,33)/p+1/t27-/m1/s1/fC27H28ClN4O2/h30-31H/q+1', fixed_inchikey='RIGXBQKBYSFBJB-XVBAWQHYNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-86c60949-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CC(C)(c1ccc2cncc(c2c1)NC(=O)[C@@H]3CCNc4c3cc(cc4)Cl)O', inchi='InChI=1S/C22H22ClN3O2/c1-22(2,28)14-4-3-13-11-24-12-20(17(13)9-14)26-21(27)16-7-8-25-19-6-5-15(23)10-18(16)19/h3-6,9-12,16,25,28H,7-8H2,1-2H3,(H,26,27)/t16-/m1/s1', inchi_key='KLGKDNQJTAVAQU-MRXNPFEDSA-N', fixed_inchi='InChI=1/C22H22ClN3O2/c1-22(2,28)14-4-3-13-11-24-12-20(17(13)9-14)26-21(27)16-7-8-25-19-6-5-15(23)10-18(16)19/h3-6,9-12,16,25,28H,7-8H2,1-2H3,(H,26,27)/t16-/m1/s1/f/h26H', fixed_inchikey='KLGKDNQJTAVAQU-BNKIIVJNNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-fb82b63d-3', ids=None, provenance=LigandProvenance(isomeric_smiles='C[N@@H+]1CCc2ccc(cc2[C@@H]1C(=O)Nc3cncc4c3cccc4)Cl', inchi='InChI=1S/C20H18ClN3O/c1-24-9-8-13-6-7-15(21)10-17(13)19(24)20(25)23-18-12-22-11-14-4-2-3-5-16(14)18/h2-7,10-12,19H,8-9H2,1H3,(H,23,25)/p+1/t19-/m1/s1', inchi_key='NHDKKXCWRNZVNJ-LJQANCHMSA-O', fixed_inchi='InChI=1/C20H18ClN3O/c1-24-9-8-13-6-7-15(21)10-17(13)19(24)20(25)23-18-12-22-11-14-4-2-3-5-16(14)18/h2-7,10-12,19H,8-9H2,1H3,(H,23,25)/p+1/t19-/m1/s1/fC20H19ClN3O/h23-24H/q+1', fixed_inchikey='NHDKKXCWRNZVNJ-LSLPBOHNNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-50a80394-1', ids=None, provenance=LigandProvenance(isomeric_smiles='C[C@H]1CN(C(=O)[C@@]12C[N@](Cc3c2cc(cc3)Cl)S(=O)(=O)CC4(CC4)C#N)c5cncc6c5cccc6', inchi='InChI=1S/C27H25ClN4O3S/c1-18-13-32(24-12-30-11-19-4-2-3-5-22(19)24)25(33)27(18)16-31(14-20-6-7-21(28)10-23(20)27)36(34,35)17-26(15-29)8-9-26/h2-7,10-12,18H,8-9,13-14,16-17H2,1H3/t18-,27-/m0/s1', inchi_key='WAAAIQKYRCBKNL-MYUZEXMDSA-N', fixed_inchi='InChI=1/C27H25ClN4O3S/c1-18-13-32(24-12-30-11-19-4-2-3-5-22(19)24)25(33)27(18)16-31(14-20-6-7-21(28)10-23(20)27)36(34,35)17-26(15-29)8-9-26/h2-7,10-12,18H,8-9,13-14,16-17H2,1H3/t18-,27-/m0/s1', fixed_inchikey='WAAAIQKYRCBKNL-MYUZEXMDNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-UNI-8d415491-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cncc(c1C2CC2)NC(=O)[C@@H]3CCNc4c3cc(c(c4)Cl)Cl', inchi='InChI=1S/C18H17Cl2N3O/c19-14-7-13-12(4-6-22-16(13)8-15(14)20)18(24)23-17-9-21-5-3-11(17)10-1-2-10/h3,5,7-10,12,22H,1-2,4,6H2,(H,23,24)/t12-/m1/s1', inchi_key='SAWVWQKOOIRWCC-GFCCVEGCSA-N', fixed_inchi='InChI=1/C18H17Cl2N3O/c19-14-7-13-12(4-6-22-16(13)8-15(14)20)18(24)23-17-9-21-5-3-11(17)10-1-2-10/h3,5,7-10,12,22H,1-2,4,6H2,(H,23,24)/t12-/m1/s1/f/h23H', fixed_inchikey='SAWVWQKOOIRWCC-AYDZMWSVNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDG-MED-ee636701-1', ids=None, provenance=LigandProvenance(isomeric_smiles='C[C@@H]1[C@H](c2cc(ccc2C(=O)N1CC(=O)NC)Cl)C(=O)Nc3cncc4c3ccc(c4)S(=O)(=O)C', inchi='InChI=1S/C24H23ClN4O5S/c1-13-22(19-9-15(25)4-6-18(19)24(32)29(13)12-21(30)26-2)23(31)28-20-11-27-10-14-8-16(35(3,33)34)5-7-17(14)20/h4-11,13,22H,12H2,1-3H3,(H,26,30)(H,28,31)/t13-,22-/m1/s1', inchi_key='MZGOULQVWGBQGW-MCMMXHMISA-N', fixed_inchi='InChI=1/C24H23ClN4O5S/c1-13-22(19-9-15(25)4-6-18(19)24(32)29(13)12-21(30)26-2)23(31)28-20-11-27-10-14-8-16(35(3,33)34)5-7-17(14)20/h4-11,13,22H,12H2,1-3H3,(H,26,30)(H,28,31)/t13-,22-/m1/s1/f/h26,28H', fixed_inchikey='MZGOULQVWGBQGW-GZMKFJJZNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-2e8b2191-11', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C', inchi='InChI=1S/C23H22ClN5O5S/c1-25-21(30)12-29-11-19(18-7-14(24)4-6-16(18)23(29)32)22(31)27-20-10-26-9-13-3-5-15(8-17(13)20)28-35(2,33)34/h3-10,19,28H,11-12H2,1-2H3,(H,25,30)(H,27,31)/t19-/m1/s1', inchi_key='KEXXOTYEALJBRL-LJQANCHMSA-N', fixed_inchi='InChI=1/C23H22ClN5O5S/c1-25-21(30)12-29-11-19(18-7-14(24)4-6-16(18)23(29)32)22(31)27-20-10-26-9-13-3-5-15(8-17(13)20)28-35(2,33)34/h3-10,19,28H,11-12H2,1-2H3,(H,25,30)(H,27,31)/t19-/m1/s1/f/h25,27H', fixed_inchikey='KEXXOTYEALJBRL-ZVSVGCRFNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='KAD-UNI-80f122c8-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CC(=O)N1C[C@H]2C[C@@H]1CN2C(=O)C[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6', inchi='InChI=1S/C28H27ClN4O4/c1-17(34)32-15-21-11-20(32)16-33(21)26(35)12-28(8-9-37-25-7-6-19(29)10-23(25)28)27(36)31-24-14-30-13-18-4-2-3-5-22(18)24/h2-7,10,13-14,20-21H,8-9,11-12,15-16H2,1H3,(H,31,36)/t20-,21-,28+/m1/s1', inchi_key='XZDUBNODKZYWIO-CJYOKPGZSA-N', fixed_inchi='InChI=1/C28H27ClN4O4/c1-17(34)32-15-21-11-20(32)16-33(21)26(35)12-28(8-9-37-25-7-6-19(29)10-23(25)28)27(36)31-24-14-30-13-18-4-2-3-5-22(18)24/h2-7,10,13-14,20-21H,8-9,11-12,15-16H2,1H3,(H,31,36)/t20-,21-,28+/m1/s1/f/h31H', fixed_inchikey='XZDUBNODKZYWIO-UHJDPEPGNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-c20a539d-4', ids=None, provenance=LigandProvenance(isomeric_smiles='CC(C)(c1ccc2c(c1)cncc2NC(=O)Cc3cccc(c3)Cl)O', inchi='InChI=1S/C20H19ClN2O2/c1-20(2,25)15-6-7-17-14(10-15)11-22-12-18(17)23-19(24)9-13-4-3-5-16(21)8-13/h3-8,10-12,25H,9H2,1-2H3,(H,23,24)', inchi_key='OUTGZQNFEUVFAN-UHFFFAOYSA-N', fixed_inchi='InChI=1/C20H19ClN2O2/c1-20(2,25)15-6-7-17-14(10-15)11-22-12-18(17)23-19(24)9-13-4-3-5-16(21)8-13/h3-8,10-12,25H,9H2,1-2H3,(H,23,24)/f/h23H', fixed_inchikey='OUTGZQNFEUVFAN-MPIMZMORNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-UNI-8e43a71e-8', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CC[NH+](CC5)CCCO', inchi='InChI=1S/C28H31ClN4O4/c29-21-6-7-25-23(16-21)28(8-15-37-25,17-26(35)33-12-10-32(11-13-33)9-3-14-34)27(36)31-24-19-30-18-20-4-1-2-5-22(20)24/h1-2,4-7,16,18-19,34H,3,8-15,17H2,(H,31,36)/p+1/t28-/m0/s1', inchi_key='WROWCVDJFRRWBJ-NDEPHWFRSA-O', fixed_inchi='InChI=1/C28H31ClN4O4/c29-21-6-7-25-23(16-21)28(8-15-37-25,17-26(35)33-12-10-32(11-13-33)9-3-14-34)27(36)31-24-19-30-18-20-4-1-2-5-22(20)24/h1-2,4-7,16,18-19,34H,3,8-15,17H2,(H,31,36)/p+1/t28-/m0/s1/fC28H32ClN4O4/h31-32H/q+1', fixed_inchikey='WROWCVDJFRRWBJ-SCWDOZLTNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='LON-WEI-adc59df6-47', ids=None, provenance=LigandProvenance(isomeric_smiles='CCC(=O)N(c1ccc(cc1)C(C)(C)C)[C@H](c2cccnc2)C(=O)NCCc3cccc(c3)F', inchi='InChI=1S/C28H32FN3O2/c1-5-25(33)32(24-13-11-22(12-14-24)28(2,3)4)26(21-9-7-16-30-19-21)27(34)31-17-15-20-8-6-10-23(29)18-20/h6-14,16,18-19,26H,5,15,17H2,1-4H3,(H,31,34)/t26-/m1/s1', inchi_key='KGVPRQJQXHIIJH-AREMUKBSSA-N', fixed_inchi='InChI=1/C28H32FN3O2/c1-5-25(33)32(24-13-11-22(12-14-24)28(2,3)4)26(21-9-7-16-30-19-21)27(34)31-17-15-20-8-6-10-23(29)18-20/h6-14,16,18-19,26H,5,15,17H2,1-4H3,(H,31,34)/t26-/m1/s1/f/h31H', fixed_inchikey='KGVPRQJQXHIIJH-RNPWZEQVNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-4223bc15-30', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)c5[nH]ccn5', inchi='InChI=1S/C22H18ClN5O3S/c23-16-6-5-15-12-28(32(30,31)22-25-7-8-26-22)13-19(18(15)9-16)21(29)27-20-11-24-10-14-3-1-2-4-17(14)20/h1-11,19H,12-13H2,(H,25,26)(H,27,29)/t19-/m1/s1', inchi_key='AVYNUDKWZTWDST-LJQANCHMSA-N', fixed_inchi='InChI=1/C22H18ClN5O3S/c23-16-6-5-15-12-28(32(30,31)22-25-7-8-26-22)13-19(18(15)9-16)21(29)27-20-11-24-10-14-3-1-2-4-17(14)20/h1-11,19H,12-13H2,(H,25,26)(H,27,29)/t19-/m1/s1/f/h25,27H', fixed_inchikey='AVYNUDKWZTWDST-ZVSVGCRFNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-bfd29aac-1', ids=None, provenance=LigandProvenance(isomeric_smiles='Cn1c2c(cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N)cn1', inchi='InChI=1S/C22H21ClN6O3S/c1-28-20-15(8-26-28)7-25-9-19(20)27-21(30)18-11-29(10-14-2-3-16(23)6-17(14)18)33(31,32)13-22(12-24)4-5-22/h2-3,6-9,18H,4-5,10-11,13H2,1H3,(H,27,30)/t18-/m1/s1', inchi_key='ZFCGSGJZJHDJGS-GOSISDBHSA-N', fixed_inchi='InChI=1/C22H21ClN6O3S/c1-28-20-15(8-26-28)7-25-9-19(20)27-21(30)18-11-29(10-14-2-3-16(23)6-17(14)18)33(31,32)13-22(12-24)4-5-22/h2-3,6-9,18H,4-5,10-11,13H2,1H3,(H,27,30)/t18-/m1/s1/f/h27H', fixed_inchikey='ZFCGSGJZJHDJGS-YESIIZMGNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-90fd5f68-22', ids=None, provenance=LigandProvenance(isomeric_smiles='CC(=O)Nc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl', inchi='InChI=1S/C19H16ClN3O2/c1-12(24)22-16-6-5-14-10-21-11-18(17(14)9-16)23-19(25)8-13-3-2-4-15(20)7-13/h2-7,9-11H,8H2,1H3,(H,22,24)(H,23,25)', inchi_key='CKGZDMAYPZCRDY-UHFFFAOYSA-N', fixed_inchi='InChI=1/C19H16ClN3O2/c1-12(24)22-16-6-5-14-10-21-11-18(17(14)9-16)23-19(25)8-13-3-2-4-15(20)7-13/h2-7,9-11H,8H2,1H3,(H,22,24)(H,23,25)/f/h22-23H', fixed_inchikey='CKGZDMAYPZCRDY-PDJAEHLQNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-611d11e7-4', ids=None, provenance=LigandProvenance(isomeric_smiles='CO[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cc(cc4)F', inchi='InChI=1S/C20H16ClFN2O3/c1-26-20(6-7-27-18-5-3-13(21)8-16(18)20)19(25)24-17-11-23-10-12-2-4-14(22)9-15(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1', inchi_key='PAPXBUNGDDTTOJ-FQEVSTJZSA-N', fixed_inchi='InChI=1/C20H16ClFN2O3/c1-26-20(6-7-27-18-5-3-13(21)8-16(18)20)19(25)24-17-11-23-10-12-2-4-14(22)9-15(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1/f/h24H', fixed_inchikey='PAPXBUNGDDTTOJ-ZSWWDKBRNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-5cd9ea36-21', ids=None, provenance=LigandProvenance(isomeric_smiles='CN(CCC#N)S(=O)(=O)[N@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl', inchi='InChI=1S/C23H22ClN5O3S/c1-28(10-4-9-25)33(31,32)29-14-17-7-8-18(24)11-20(17)21(15-29)23(30)27-22-13-26-12-16-5-2-3-6-19(16)22/h2-3,5-8,11-13,21H,4,10,14-15H2,1H3,(H,27,30)/t21-/m1/s1', inchi_key='JKPQSZQLRZDMOG-OAQYLSRUSA-N', fixed_inchi='InChI=1/C23H22ClN5O3S/c1-28(10-4-9-25)33(31,32)29-14-17-7-8-18(24)11-20(17)21(15-29)23(30)27-22-13-26-12-16-5-2-3-6-19(16)22/h2-3,5-8,11-13,21H,4,10,14-15H2,1H3,(H,27,30)/t21-/m1/s1/f/h27H', fixed_inchikey='JKPQSZQLRZDMOG-AXJFXLNJNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='PET-UNK-b38839dc-1', ids=None, provenance=LigandProvenance(isomeric_smiles='COc1cc2c(cc1F)cncc2NC(=O)Cc3cccc(c3)Cl', inchi='InChI=1S/C18H14ClFN2O2/c1-24-17-8-14-12(7-15(17)20)9-21-10-16(14)22-18(23)6-11-3-2-4-13(19)5-11/h2-5,7-10H,6H2,1H3,(H,22,23)', inchi_key='KXCZEZCRICVIKU-UHFFFAOYSA-N', fixed_inchi='InChI=1/C18H14ClFN2O2/c1-24-17-8-14-12(7-15(17)20)9-21-10-16(14)22-18(23)6-11-3-2-4-13(19)5-11/h2-5,7-10H,6H2,1H3,(H,22,23)/f/h22H', fixed_inchikey='KXCZEZCRICVIKU-QWOVJGMINA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-4223bc15-28', ids=None, provenance=LigandProvenance(isomeric_smiles='COCC[N@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl', inchi='InChI=1S/C22H22ClN3O2/c1-28-9-8-26-13-16-6-7-17(23)10-19(16)20(14-26)22(27)25-21-12-24-11-15-4-2-3-5-18(15)21/h2-7,10-12,20H,8-9,13-14H2,1H3,(H,25,27)/p+1/t20-/m1/s1', inchi_key='BDYIWAGQQMTVBW-HXUWFJFHSA-O', fixed_inchi='InChI=1/C22H22ClN3O2/c1-28-9-8-26-13-16-6-7-17(23)10-19(16)20(14-26)22(27)25-21-12-24-11-15-4-2-3-5-18(15)21/h2-7,10-12,20H,8-9,13-14H2,1H3,(H,25,27)/p+1/t20-/m1/s1/fC22H23ClN3O2/h25-26H/q+1', fixed_inchikey='BDYIWAGQQMTVBW-IOAIYWRVNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-ce760d3f-8', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2N3CCC[C@H](C3=O)c4ccc(cc4)Cl', inchi='InChI=1S/C20H17ClN2O/c21-16-9-7-14(8-10-16)18-6-3-11-23(20(18)24)19-13-22-12-15-4-1-2-5-17(15)19/h1-2,4-5,7-10,12-13,18H,3,6,11H2/t18-/m0/s1', inchi_key='SHKWJYBWRXZSMY-SFHVURJKSA-N', fixed_inchi='InChI=1/C20H17ClN2O/c21-16-9-7-14(8-10-16)18-6-3-11-23(20(18)24)19-13-22-12-15-4-1-2-5-17(15)19/h1-2,4-5,7-10,12-13,18H,3,6,11H2/t18-/m0/s1', fixed_inchikey='SHKWJYBWRXZSMY-SFHVURJKNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-2e8b2191-10', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)C[N@H+]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cc(cc4)NS(=O)(=O)C)Cl', inchi='InChI=1S/C23H24ClN5O4S/c1-25-22(30)13-29-11-15-3-5-16(24)7-18(15)20(12-29)23(31)27-21-10-26-9-14-4-6-17(8-19(14)21)28-34(2,32)33/h3-10,20,28H,11-13H2,1-2H3,(H,25,30)(H,27,31)/p+1/t20-/m1/s1', inchi_key='BDCZHNBCXCBWRA-HXUWFJFHSA-O', fixed_inchi='InChI=1/C23H24ClN5O4S/c1-25-22(30)13-29-11-15-3-5-16(24)7-18(15)20(12-29)23(31)27-21-10-26-9-14-4-6-17(8-19(14)21)28-34(2,32)33/h3-10,20,28H,11-13H2,1-2H3,(H,25,30)(H,27,31)/p+1/t20-/m1/s1/fC23H25ClN5O4S/h25,27,29H/q+1', fixed_inchikey='BDCZHNBCXCBWRA-CQWPRKCCNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-fce787c2-3', ids=None, provenance=LigandProvenance(isomeric_smiles='C[C@@H](c1ccc(c(c1)Cl)Cl)C(=O)Nc2cncc3c2cccc3', inchi='InChI=1S/C18H14Cl2N2O/c1-11(12-6-7-15(19)16(20)8-12)18(23)22-17-10-21-9-13-4-2-3-5-14(13)17/h2-11H,1H3,(H,22,23)/t11-/m0/s1', inchi_key='MTMXPPBZDNZMGK-NSHDSACASA-N', fixed_inchi='InChI=1/C18H14Cl2N2O/c1-11(12-6-7-15(19)16(20)8-12)18(23)22-17-10-21-9-13-4-2-3-5-14(13)17/h2-11H,1H3,(H,22,23)/t11-/m0/s1/f/h22H', fixed_inchikey='MTMXPPBZDNZMGK-AHQGMKOINA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-e6dd326d-8', ids=None, provenance=LigandProvenance(isomeric_smiles='C=CC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C23H20ClN3O3/c1-2-21(28)26-14-23(9-10-30-20-8-7-16(24)11-18(20)23)22(29)27-19-13-25-12-15-5-3-4-6-17(15)19/h2-8,11-13H,1,9-10,14H2,(H,26,28)(H,27,29)/t23-/m0/s1', inchi_key='DWQRAXAUIMRQLB-QHCPKHFHSA-N', fixed_inchi='InChI=1/C23H20ClN3O3/c1-2-21(28)26-14-23(9-10-30-20-8-7-16(24)11-18(20)23)22(29)27-19-13-25-12-15-5-3-4-6-17(15)19/h2-8,11-13H,1,9-10,14H2,(H,26,28)(H,27,29)/t23-/m0/s1/f/h26-27H', fixed_inchikey='DWQRAXAUIMRQLB-HZYWXCBGNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='SAM-UNK-2684b532-12', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cc(cc(c1)Cl)CC(=O)Nc2cnccc2C(F)(F)F', inchi='InChI=1S/C14H10ClF3N2O/c15-10-3-1-2-9(6-10)7-13(21)20-12-8-19-5-4-11(12)14(16,17)18/h1-6,8H,7H2,(H,20,21)', inchi_key='LTODPBLUNCYZHX-UHFFFAOYSA-N', fixed_inchi='InChI=1/C14H10ClF3N2O/c15-10-3-1-2-9(6-10)7-13(21)20-12-8-19-5-4-11(12)14(16,17)18/h1-6,8H,7H2,(H,20,21)/f/h20H', fixed_inchikey='LTODPBLUNCYZHX-UYBDAZJANA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MIC-UNK-45817b9b-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3CC(=O)Nc4c3cc(cc4)Cl', inchi='InChI=1S/C19H14ClN3O2/c20-12-5-6-16-14(7-12)15(8-18(24)22-16)19(25)23-17-10-21-9-11-3-1-2-4-13(11)17/h1-7,9-10,15H,8H2,(H,22,24)(H,23,25)/t15-/m1/s1', inchi_key='WGORDSNJHZEQJN-OAHLLOKOSA-N', fixed_inchi='InChI=1/C19H14ClN3O2/c20-12-5-6-16-14(7-12)15(8-18(24)22-16)19(25)23-17-10-21-9-11-3-1-2-4-13(11)17/h1-7,9-10,15H,8H2,(H,22,24)(H,23,25)/t15-/m1/s1/f/h22-23H', fixed_inchikey='WGORDSNJHZEQJN-YZJNWDFNNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='BRU-THA-92256091-17', ids=None, provenance=LigandProvenance(isomeric_smiles='[H:25][n+]1cc([nH]c1)C(=O)N(c2ccc(cc2)OC(C)C)[C@H](c3cccnc3)C(=O)NCCc4cccc(c4)F', inchi='InChI=1S/C28H28FN5O3/c1-19(2)37-24-10-8-23(9-11-24)34(28(36)25-17-31-18-33-25)26(21-6-4-13-30-16-21)27(35)32-14-12-20-5-3-7-22(29)15-20/h3-11,13,15-19,26H,12,14H2,1-2H3,(H,31,33)(H,32,35)/p+1/t26-/m1/s1', inchi_key='CXQMRNJWEULDQY-AREMUKBSSA-O', fixed_inchi='InChI=1/C28H28FN5O3/c1-19(2)37-24-10-8-23(9-11-24)34(28(36)25-17-31-18-33-25)26(21-6-4-13-30-16-21)27(35)32-14-12-20-5-3-7-22(29)15-20/h3-11,13,15-19,26H,12,14H2,1-2H3,(H,31,33)(H,32,35)/p+1/t26-/m1/s1/fC28H29FN5O3/h31-33H/q+1', fixed_inchikey='CXQMRNJWEULDQY-YNRKFPHQNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-5cd9ea36-18', ids=None, provenance=LigandProvenance(isomeric_smiles='C[N@](CC#N)S(=O)(=O)[N@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl', inchi='InChI=1S/C22H20ClN5O3S/c1-27(9-8-24)32(30,31)28-13-16-6-7-17(23)10-19(16)20(14-28)22(29)26-21-12-25-11-15-4-2-3-5-18(15)21/h2-7,10-12,20H,9,13-14H2,1H3,(H,26,29)/t20-/m1/s1', inchi_key='JGGCTEVCEKJRSX-HXUWFJFHSA-N', fixed_inchi='InChI=1/C22H20ClN5O3S/c1-27(9-8-24)32(30,31)28-13-16-6-7-17(23)10-19(16)20(14-28)22(29)26-21-12-25-11-15-4-2-3-5-18(15)21/h2-7,10-12,20H,9,13-14H2,1H3,(H,26,29)/t20-/m1/s1/f/h26H', fixed_inchikey='JGGCTEVCEKJRSX-CAXFFFRFNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-5cd9ea36-2', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)NC5CC5', inchi='InChI=1S/C22H21ClN4O3S/c23-16-6-5-15-12-27(31(29,30)26-17-7-8-17)13-20(19(15)9-16)22(28)25-21-11-24-10-14-3-1-2-4-18(14)21/h1-6,9-11,17,20,26H,7-8,12-13H2,(H,25,28)/t20-/m1/s1', inchi_key='XGZIABVELMXRKW-HXUWFJFHSA-N', fixed_inchi='InChI=1/C22H21ClN4O3S/c23-16-6-5-15-12-27(31(29,30)26-17-7-8-17)13-20(19(15)9-16)22(28)25-21-11-24-10-14-3-1-2-4-18(14)21/h1-6,9-11,17,20,26H,7-8,12-13H2,(H,25,28)/t20-/m1/s1/f/h25H', fixed_inchikey='XGZIABVELMXRKW-KLFDUCQCNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='PET-UNK-c9c1e0d8-3', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2N3CCC[C@H](C3=O)c4cccc(c4)Cl', inchi='InChI=1S/C20H17ClN2O/c21-16-7-3-6-14(11-16)18-9-4-10-23(20(18)24)19-13-22-12-15-5-1-2-8-17(15)19/h1-3,5-8,11-13,18H,4,9-10H2/t18-/m0/s1', inchi_key='WATOKUBUEBNRTN-SFHVURJKSA-N', fixed_inchi='InChI=1/C20H17ClN2O/c21-16-7-3-6-14(11-16)18-9-4-10-23(20(18)24)19-13-22-12-15-5-1-2-8-17(15)19/h1-3,5-8,11-13,18H,4,9-10H2/t18-/m0/s1', fixed_inchikey='WATOKUBUEBNRTN-SFHVURJKNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-64a710fa-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2CC(=O)N(CCC3CCCCC3)Cc4cccs4', inchi='InChI=1S/C24H28N2OS/c27-24(15-21-17-25-16-20-9-4-5-11-23(20)21)26(18-22-10-6-14-28-22)13-12-19-7-2-1-3-8-19/h4-6,9-11,14,16-17,19H,1-3,7-8,12-13,15,18H2', inchi_key='COUGPWQMAYMVGH-UHFFFAOYSA-N', fixed_inchi='InChI=1/C24H28N2OS/c27-24(15-21-17-25-16-20-9-4-5-11-23(20)21)26(18-22-10-6-14-28-22)13-12-19-7-2-1-3-8-19/h4-6,9-11,14,16-17,19H,1-3,7-8,12-13,15,18H2', fixed_inchikey='COUGPWQMAYMVGH-UHFFFAOYNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-e48723dc-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)C1(CC1)N2C[C@]3(CCN(C3=O)c4cncc5c4cccc5)c6cc(ccc6C2=O)Cl', inchi='InChI=1S/C26H23ClN4O3/c1-28-23(33)26(8-9-26)31-15-25(20-12-17(27)6-7-19(20)22(31)32)10-11-30(24(25)34)21-14-29-13-16-4-2-3-5-18(16)21/h2-7,12-14H,8-11,15H2,1H3,(H,28,33)/t25-/m1/s1', inchi_key='FLEUPKADUSMVNQ-RUZDIDTESA-N', fixed_inchi='InChI=1/C26H23ClN4O3/c1-28-23(33)26(8-9-26)31-15-25(20-12-17(27)6-7-19(20)22(31)32)10-11-30(24(25)34)21-14-29-13-16-4-2-3-5-18(16)21/h2-7,12-14H,8-11,15H2,1H3,(H,28,33)/t25-/m1/s1/f/h28H', fixed_inchikey='FLEUPKADUSMVNQ-FGMFOJHFNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-dc2604c4-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3C[N@](Cc4c3cc(cc4)Cl)S(=O)(=O)CC5(CC5)C#N', inchi='InChI=1S/C24H21ClN4O3S/c25-18-6-5-17-12-29(33(31,32)15-24(14-26)7-8-24)13-21(20(17)9-18)23(30)28-22-11-27-10-16-3-1-2-4-19(16)22/h1-6,9-11,21H,7-8,12-13,15H2,(H,28,30)/t21-/m1/s1', inchi_key='YAYDSAMHSQCKIM-OAQYLSRUSA-N', fixed_inchi='InChI=1/C24H21ClN4O3S/c25-18-6-5-17-12-29(33(31,32)15-24(14-26)7-8-24)13-21(20(17)9-18)23(30)28-22-11-27-10-16-3-1-2-4-19(16)22/h1-6,9-11,21H,7-8,12-13,15H2,(H,28,30)/t21-/m1/s1/f/h28H', fixed_inchikey='YAYDSAMHSQCKIM-XMFZTVLVNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-90fd5f68-37', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cc(cc(c1)Cl)CC(=O)Nc2cncc3c2cc(cc3)C(=O)[O-]', inchi='InChI=1S/C18H13ClN2O3/c19-14-3-1-2-11(6-14)7-17(22)21-16-10-20-9-13-5-4-12(18(23)24)8-15(13)16/h1-6,8-10H,7H2,(H,21,22)(H,23,24)/p-1', inchi_key='UKFWXTVAPKPVEE-UHFFFAOYSA-M', fixed_inchi='InChI=1/C18H13ClN2O3/c19-14-3-1-2-11(6-14)7-17(22)21-16-10-20-9-13-5-4-12(18(23)24)8-15(13)16/h1-6,8-10H,7H2,(H,21,22)(H,23,24)/p-1/fC18H12ClN2O3/h21H/q-1', fixed_inchikey='UKFWXTVAPKPVEE-YTKIOGQMNA-M'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-d08626de-3', ids=None, provenance=LigandProvenance(isomeric_smiles='CO[C@]1(CCOc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C20H16Cl2N2O3/c1-26-20(6-7-27-18-9-16(22)15(21)8-14(18)20)19(25)24-17-11-23-10-12-4-2-3-5-13(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1', inchi_key='GPTYSZBZQAEHFD-FQEVSTJZSA-N', fixed_inchi='InChI=1/C20H16Cl2N2O3/c1-26-20(6-7-27-18-9-16(22)15(21)8-14(18)20)19(25)24-17-11-23-10-12-4-2-3-5-13(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1/f/h24H', fixed_inchikey='GPTYSZBZQAEHFD-ZSWWDKBRNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-90fd5f68-21', ids=None, provenance=LigandProvenance(isomeric_smiles='CN(C)C(=O)c1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl', inchi='InChI=1S/C20H18ClN3O2/c1-24(2)20(26)14-6-7-15-11-22-12-18(17(15)10-14)23-19(25)9-13-4-3-5-16(21)8-13/h3-8,10-12H,9H2,1-2H3,(H,23,25)', inchi_key='CAOMTBMUDFASIS-UHFFFAOYSA-N', fixed_inchi='InChI=1/C20H18ClN3O2/c1-24(2)20(26)14-6-7-15-11-22-12-18(17(15)10-14)23-19(25)9-13-4-3-5-16(21)8-13/h3-8,10-12H,9H2,1-2H3,(H,23,25)/f/h23H', fixed_inchikey='CAOMTBMUDFASIS-MPIMZMORNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='RAL-THA-2d450e86-17', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)Cl)C#N', inchi='InChI=1S/C18H12ClN3O/c19-15-6-12(5-13(7-15)9-20)8-18(23)22-17-11-21-10-14-3-1-2-4-16(14)17/h1-7,10-11H,8H2,(H,22,23)', inchi_key='RIBHDGSWGQEONR-UHFFFAOYSA-N', fixed_inchi='InChI=1/C18H12ClN3O/c19-15-6-12(5-13(7-15)9-20)8-18(23)22-17-11-21-10-14-3-1-2-4-16(14)17/h1-7,10-11H,8H2,(H,22,23)/f/h22H', fixed_inchikey='RIBHDGSWGQEONR-QWOVJGMINA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='LON-WEI-9739a092-9 ', ids=None, provenance=LigandProvenance(isomeric_smiles='CCS(=O)(=O)N1CCN(CC1)c2cc(cc(c2)Cl)CC(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C23H25ClN4O3S/c1-2-32(30,31)28-9-7-27(8-10-28)20-12-17(11-19(24)14-20)13-23(29)26-22-16-25-15-18-5-3-4-6-21(18)22/h3-6,11-12,14-16H,2,7-10,13H2,1H3,(H,26,29)', inchi_key='FPNVOOOMGSKXIQ-UHFFFAOYSA-N', fixed_inchi='InChI=1/C23H25ClN4O3S/c1-2-32(30,31)28-9-7-27(8-10-28)20-12-17(11-19(24)14-20)13-23(29)26-22-16-25-15-18-5-3-4-6-21(18)22/h3-6,11-12,14-16H,2,7-10,13H2,1H3,(H,26,29)/f/h26H', fixed_inchikey='FPNVOOOMGSKXIQ-HXTKINSTNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-5cd9ea36-16', ids=None, provenance=LigandProvenance(isomeric_smiles='CCN(C)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl', inchi='InChI=1S/C22H23ClN4O3S/c1-3-26(2)31(29,30)27-13-16-8-9-17(23)10-19(16)20(14-27)22(28)25-21-12-24-11-15-6-4-5-7-18(15)21/h4-12,20H,3,13-14H2,1-2H3,(H,25,28)/t20-/m1/s1', inchi_key='PKNUWHGBAIVWIT-HXUWFJFHSA-N', fixed_inchi='InChI=1/C22H23ClN4O3S/c1-3-26(2)31(29,30)27-13-16-8-9-17(23)10-19(16)20(14-27)22(28)25-21-12-24-11-15-6-4-5-7-18(15)21/h4-12,20H,3,13-14H2,1-2H3,(H,25,28)/t20-/m1/s1/f/h25H', fixed_inchikey='PKNUWHGBAIVWIT-KLFDUCQCNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-6479a3a9-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CS(=O)(=O)NCc1ccc(cc1CC(=O)Nc2cncc3c2cccc3)Cl', inchi='InChI=1S/C19H18ClN3O3S/c1-27(25,26)22-11-13-6-7-16(20)8-15(13)9-19(24)23-18-12-21-10-14-4-2-3-5-17(14)18/h2-8,10,12,22H,9,11H2,1H3,(H,23,24)', inchi_key='NPWJYOOGEVTHDL-UHFFFAOYSA-N', fixed_inchi='InChI=1/C19H18ClN3O3S/c1-27(25,26)22-11-13-6-7-16(20)8-15(13)9-19(24)23-18-12-21-10-14-4-2-3-5-17(14)18/h2-8,10,12,22H,9,11H2,1H3,(H,23,24)/f/h23H', fixed_inchikey='NPWJYOOGEVTHDL-MPIMZMORNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-932d1078-3', ids=None, provenance=LigandProvenance(isomeric_smiles='CO[C@]1(CCOc2c1cc(cc2F)F)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C20H16F2N2O3/c1-26-20(6-7-27-18-15(20)8-13(21)9-16(18)22)19(25)24-17-11-23-10-12-4-2-3-5-14(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1', inchi_key='RMXNRMBUTBCRQX-FQEVSTJZSA-N', fixed_inchi='InChI=1/C20H16F2N2O3/c1-26-20(6-7-27-18-15(20)8-13(21)9-16(18)22)19(25)24-17-11-23-10-12-4-2-3-5-14(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1/f/h24H', fixed_inchikey='RMXNRMBUTBCRQX-ZSWWDKBRNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-a577c8a2-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3CNS(=O)(=O)c4c3cc(cc4)Cl', inchi='InChI=1S/C18H14ClN3O3S/c19-12-5-6-17-14(7-12)15(9-21-26(17,24)25)18(23)22-16-10-20-8-11-3-1-2-4-13(11)16/h1-8,10,15,21H,9H2,(H,22,23)/t15-/m1/s1', inchi_key='DEOCOIVMHQCEOX-OAHLLOKOSA-N', fixed_inchi='InChI=1/C18H14ClN3O3S/c19-12-5-6-17-14(7-12)15(9-21-26(17,24)25)18(23)22-16-10-20-8-11-3-1-2-4-13(11)16/h1-8,10,15,21H,9H2,(H,22,23)/t15-/m1/s1/f/h22H', fixed_inchikey='DEOCOIVMHQCEOX-RYSKXMCPNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-e9e99895-13', ids=None, provenance=LigandProvenance(isomeric_smiles='C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)[C@H]4CC[N@H+](C4)C', inchi='InChI=1S/C24H24Cl2N4O2/c1-24(17-7-8-19(25)20(26)11-17,29-22(31)16-9-10-30(2)14-16)23(32)28-21-13-27-12-15-5-3-4-6-18(15)21/h3-8,11-13,16H,9-10,14H2,1-2H3,(H,28,32)(H,29,31)/p+1/t16-,24+/m0/s1', inchi_key='CDOWQSLSBXGJJG-UPCLLVRISA-O', fixed_inchi='InChI=1/C24H24Cl2N4O2/c1-24(17-7-8-19(25)20(26)11-17,29-22(31)16-9-10-30(2)14-16)23(32)28-21-13-27-12-15-5-3-4-6-18(15)21/h3-8,11-13,16H,9-10,14H2,1-2H3,(H,28,32)(H,29,31)/p+1/t16-,24+/m0/s1/fC24H25Cl2N4O2/h28-30H/q+1', fixed_inchikey='CDOWQSLSBXGJJG-RCPDKYKMNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-4223bc15-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CN(C)S(=O)(=O)[N@]1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl', inchi='InChI=1S/C21H21ClN4O3S/c1-25(2)30(28,29)26-12-15-7-8-16(22)9-18(15)19(13-26)21(27)24-20-11-23-10-14-5-3-4-6-17(14)20/h3-11,19H,12-13H2,1-2H3,(H,24,27)/t19-/m1/s1', inchi_key='POHNQKSSAWVPGD-LJQANCHMSA-N', fixed_inchi='InChI=1/C21H21ClN4O3S/c1-25(2)30(28,29)26-12-15-7-8-16(22)9-18(15)19(13-26)21(27)24-20-11-23-10-14-5-3-4-6-17(14)20/h3-11,19H,12-13H2,1-2H3,(H,24,27)/t19-/m1/s1/f/h24H', fixed_inchikey='POHNQKSSAWVPGD-KITPJTELNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-afb6844f-1', ids=None, provenance=LigandProvenance(isomeric_smiles='Cc1c(cncc1NC(=O)[C@@H]2CCOc3c2cc(cc3)Cl)NC', inchi='InChI=1S/C17H18ClN3O2/c1-10-14(19-2)8-20-9-15(10)21-17(22)12-5-6-23-16-4-3-11(18)7-13(12)16/h3-4,7-9,12,19H,5-6H2,1-2H3,(H,21,22)/t12-/m1/s1', inchi_key='BKFTUQOQWCYOPO-GFCCVEGCSA-N', fixed_inchi='InChI=1/C17H18ClN3O2/c1-10-14(19-2)8-20-9-15(10)21-17(22)12-5-6-23-16-4-3-11(18)7-13(12)16/h3-4,7-9,12,19H,5-6H2,1-2H3,(H,21,22)/t12-/m1/s1/f/h21H', fixed_inchikey='BKFTUQOQWCYOPO-OTPOHHRKNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='RAL-THA-2d450e86-13', ids=None, provenance=LigandProvenance(isomeric_smiles='Cc1cccc(c1)CC(=O)Nc2cncc3c2cccc3', inchi='InChI=1S/C18H16N2O/c1-13-5-4-6-14(9-13)10-18(21)20-17-12-19-11-15-7-2-3-8-16(15)17/h2-9,11-12H,10H2,1H3,(H,20,21)', inchi_key='VGTLCIFBGULFDX-UHFFFAOYSA-N', fixed_inchi='InChI=1/C18H16N2O/c1-13-5-4-6-14(9-13)10-18(21)20-17-12-19-11-15-7-2-3-8-16(15)17/h2-9,11-12H,10H2,1H3,(H,20,21)/f/h20H', fixed_inchikey='VGTLCIFBGULFDX-UYBDAZJANA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-ce760d3f-2', ids=None, provenance=LigandProvenance(isomeric_smiles='c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)Nc3cncc4c3ccnc4', inchi='InChI=1S/C18H14ClN3O2/c19-12-1-2-17-15(7-12)14(4-6-24-17)18(23)22-16-10-21-9-11-8-20-5-3-13(11)16/h1-3,5,7-10,14H,4,6H2,(H,22,23)/t14-/m1/s1', inchi_key='KCXBRLJFVUQUIR-CQSZACIVSA-N', fixed_inchi='InChI=1/C18H14ClN3O2/c19-12-1-2-17-15(7-12)14(4-6-24-17)18(23)22-16-10-21-9-11-8-20-5-3-13(11)16/h1-3,5,7-10,14H,4,6H2,(H,22,23)/t14-/m1/s1/f/h22H', fixed_inchikey='KCXBRLJFVUQUIR-CIFLUQPANA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-e119ab4f-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3cc(cc4)F', inchi='InChI=1S/C22H18ClFN4O3/c1-25-20(29)11-28-10-18(17-6-13(23)3-5-15(17)22(28)31)21(30)27-19-9-26-8-12-2-4-14(24)7-16(12)19/h2-9,18H,10-11H2,1H3,(H,25,29)(H,27,30)/t18-/m1/s1', inchi_key='ZCROYMPHCXUWGH-GOSISDBHSA-N', fixed_inchi='InChI=1/C22H18ClFN4O3/c1-25-20(29)11-28-10-18(17-6-13(23)3-5-15(17)22(28)31)21(30)27-19-9-26-8-12-2-4-14(24)7-16(12)19/h2-9,18H,10-11H2,1H3,(H,25,29)(H,27,30)/t18-/m1/s1/f/h25,27H', fixed_inchikey='ZCROYMPHCXUWGH-JYEZJMDJNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='RAL-THA-2d450e86-16', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)Cc3cc(cc(c3)F)F', inchi='InChI=1S/C17H12F2N2O/c18-13-5-11(6-14(19)8-13)7-17(22)21-16-10-20-9-12-3-1-2-4-15(12)16/h1-6,8-10H,7H2,(H,21,22)', inchi_key='RXQWWUHGRJKJHB-UHFFFAOYSA-N', fixed_inchi='InChI=1/C17H12F2N2O/c18-13-5-11(6-14(19)8-13)7-17(22)21-16-10-20-9-12-3-1-2-4-15(12)16/h1-6,8-10H,7H2,(H,21,22)/f/h21H', fixed_inchikey='RXQWWUHGRJKJHB-PKSOQXRJNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='RAL-THA-2d450e86-33', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)Cc3ccc(cn3)Cl', inchi='InChI=1S/C16H12ClN3O/c17-12-5-6-13(19-9-12)7-16(21)20-15-10-18-8-11-3-1-2-4-14(11)15/h1-6,8-10H,7H2,(H,20,21)', inchi_key='RMUFMFDOQHTPNN-UHFFFAOYSA-N', fixed_inchi='InChI=1/C16H12ClN3O/c17-12-5-6-13(19-9-12)7-16(21)20-15-10-18-8-11-3-1-2-4-14(11)15/h1-6,8-10H,7H2,(H,20,21)/f/h20H', fixed_inchikey='RMUFMFDOQHTPNN-UYBDAZJANA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDG-MED-971238d3-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)O', inchi='InChI=1S/C19H15ClN2O3/c20-13-5-6-17-15(9-13)19(24,7-8-25-17)18(23)22-16-11-21-10-12-3-1-2-4-14(12)16/h1-6,9-11,24H,7-8H2,(H,22,23)/t19-/m0/s1', inchi_key='QFIUTQBIZOZBNY-IBGZPJMESA-N', fixed_inchi='InChI=1/C19H15ClN2O3/c20-13-5-6-17-15(9-13)19(24,7-8-25-17)18(23)22-16-11-21-10-12-3-1-2-4-14(12)16/h1-6,9-11,24H,7-8H2,(H,22,23)/t19-/m0/s1/f/h22H', fixed_inchikey='QFIUTQBIZOZBNY-ZTDWRTLANA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDG-MED-5d232de5-8', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2N3CC[C@@H](C3=O)c4cccc(c4)Cl', inchi='InChI=1S/C19H15ClN2O/c20-15-6-3-5-13(10-15)17-8-9-22(19(17)23)18-12-21-11-14-4-1-2-7-16(14)18/h1-7,10-12,17H,8-9H2/t17-/m1/s1', inchi_key='RNKBROMGPBKNFK-QGZVFWFLSA-N', fixed_inchi='InChI=1/C19H15ClN2O/c20-15-6-3-5-13(10-15)17-8-9-22(19(17)23)18-12-21-11-14-4-1-2-7-16(14)18/h1-7,10-12,17H,8-9H2/t17-/m1/s1', fixed_inchikey='RNKBROMGPBKNFK-QGZVFWFLNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-e69ed63d-1', ids=None, provenance=LigandProvenance(isomeric_smiles='CC(C)NC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F', inchi='InChI=1S/C24H22ClFN4O3/c1-13(2)28-22(31)12-30-11-20(19-8-15(25)3-5-18(19)24(30)33)23(32)29-21-10-27-9-14-7-16(26)4-6-17(14)21/h3-10,13,20H,11-12H2,1-2H3,(H,28,31)(H,29,32)/t20-/m1/s1', inchi_key='MMRWQEDBDJLRBA-HXUWFJFHSA-N', fixed_inchi='InChI=1/C24H22ClFN4O3/c1-13(2)28-22(31)12-30-11-20(19-8-15(25)3-5-18(19)24(30)33)23(32)29-21-10-27-9-14-7-16(26)4-6-17(14)21/h3-10,13,20H,11-12H2,1-2H3,(H,28,31)(H,29,32)/t20-/m1/s1/f/h28-29H', fixed_inchikey='MMRWQEDBDJLRBA-MYQJGEHCNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-e119ab4f-1', ids=None, provenance=LigandProvenance(isomeric_smiles='CNC(=O)CN1C[C@H](c2cc(ccc2C1=O)Cl)C(=O)Nc3cncc4c3ccc(c4)F', inchi='InChI=1S/C22H18ClFN4O3/c1-25-20(29)11-28-10-18(17-7-13(23)2-4-16(17)22(28)31)21(30)27-19-9-26-8-12-6-14(24)3-5-15(12)19/h2-9,18H,10-11H2,1H3,(H,25,29)(H,27,30)/t18-/m1/s1', inchi_key='VVKKILAVDZOKCI-GOSISDBHSA-N', fixed_inchi='InChI=1/C22H18ClFN4O3/c1-25-20(29)11-28-10-18(17-7-13(23)2-4-16(17)22(28)31)21(30)27-19-9-26-8-12-6-14(24)3-5-15(12)19/h2-9,18H,10-11H2,1H3,(H,25,29)(H,27,30)/t18-/m1/s1/f/h25,27H', fixed_inchikey='VVKKILAVDZOKCI-JYEZJMDJNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-90fd5f68-31', ids=None, provenance=LigandProvenance(isomeric_smiles='C[NH+](C)CCOc1ccc2cncc(c2c1)NC(=O)Cc3cccc(c3)Cl', inchi='InChI=1S/C21H22ClN3O2/c1-25(2)8-9-27-18-7-6-16-13-23-14-20(19(16)12-18)24-21(26)11-15-4-3-5-17(22)10-15/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,24,26)/p+1', inchi_key='XNJZKRXHKUJCAT-UHFFFAOYSA-O', fixed_inchi='InChI=1/C21H22ClN3O2/c1-25(2)8-9-27-18-7-6-16-13-23-14-20(19(16)12-18)24-21(26)11-15-4-3-5-17(22)10-15/h3-7,10,12-14H,8-9,11H2,1-2H3,(H,24,26)/p+1/fC21H23ClN3O2/h24-25H/q+1', fixed_inchikey='XNJZKRXHKUJCAT-UJJXMDJCNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-e9e99895-2', ids=None, provenance=LigandProvenance(isomeric_smiles='CC(C)[N@H+]1CCO[C@H](C1)C(=O)N[C@](C)(c2ccc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C26H28Cl2N4O3/c1-16(2)32-10-11-35-23(15-32)24(33)31-26(3,18-8-9-20(27)21(28)12-18)25(34)30-22-14-29-13-17-6-4-5-7-19(17)22/h4-9,12-14,16,23H,10-11,15H2,1-3H3,(H,30,34)(H,31,33)/p+1/t23-,26-/m1/s1', inchi_key='LWLQXUAOFURQPB-ZEQKJWHPSA-O', fixed_inchi='InChI=1/C26H28Cl2N4O3/c1-16(2)32-10-11-35-23(15-32)24(33)31-26(3,18-8-9-20(27)21(28)12-18)25(34)30-22-14-29-13-17-6-4-5-7-19(17)22/h4-9,12-14,16,23H,10-11,15H2,1-3H3,(H,30,34)(H,31,33)/p+1/t23-,26-/m1/s1/fC26H29Cl2N4O3/h30-32H/q+1', fixed_inchikey='LWLQXUAOFURQPB-VYAMFULHNA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-af1eef35-2', ids=None, provenance=LigandProvenance(isomeric_smiles='C[N@](CC(=O)OC)S(=O)(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl', inchi='InChI=1S/C23H23ClN4O5S/c1-27(14-22(29)33-2)34(31,32)28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)26-21-11-25-10-15-5-3-4-6-18(15)21/h3-11,20H,12-14H2,1-2H3,(H,26,30)/t20-/m1/s1', inchi_key='GLLFHKJANJSNEG-HXUWFJFHSA-N', fixed_inchi='InChI=1/C23H23ClN4O5S/c1-27(14-22(29)33-2)34(31,32)28-12-16-7-8-17(24)9-19(16)20(13-28)23(30)26-21-11-25-10-15-5-3-4-6-18(15)21/h3-11,20H,12-14H2,1-2H3,(H,26,30)/t20-/m1/s1/f/h26H', fixed_inchikey='GLLFHKJANJSNEG-CAXFFFRFNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDG-MED-971238d3-4', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)[NH3+]', inchi='InChI=1S/C19H16ClN3O2/c20-13-5-6-17-15(9-13)19(21,7-8-25-17)18(24)23-16-11-22-10-12-3-1-2-4-14(12)16/h1-6,9-11H,7-8,21H2,(H,23,24)/p+1/t19-/m0/s1', inchi_key='RPJBJMKATYTDKW-IBGZPJMESA-O', fixed_inchi='InChI=1/C19H16ClN3O2/c20-13-5-6-17-15(9-13)19(21,7-8-25-17)18(24)23-16-11-22-10-12-3-1-2-4-14(12)16/h1-6,9-11H,7-8,21H2,(H,23,24)/p+1/t19-/m0/s1/fC19H17ClN3O2/h21,23H/q+1', fixed_inchikey='RPJBJMKATYTDKW-VXPPFQIANA-O'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-dd3ad2b5-3', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)C(=O)N', inchi='InChI=1S/C20H17ClN4O2/c21-14-6-5-13-10-25(20(22)27)11-17(16(13)7-14)19(26)24-18-9-23-8-12-3-1-2-4-15(12)18/h1-9,17H,10-11H2,(H2,22,27)(H,24,26)/t17-/m1/s1', inchi_key='PVUJOYSOOMMEIC-QGZVFWFLSA-N', fixed_inchi='InChI=1/C20H17ClN4O2/c21-14-6-5-13-10-25(20(22)27)11-17(16(13)7-14)19(26)24-18-9-23-8-12-3-1-2-4-15(12)18/h1-9,17H,10-11H2,(H2,22,27)(H,24,26)/t17-/m1/s1/f/h24H,22H2', fixed_inchikey='PVUJOYSOOMMEIC-PBOHSZPPNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='VLA-UCB-50c39ae8-7', ids=None, provenance=LigandProvenance(isomeric_smiles='CCC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCOc4c3cc(cc4)Cl', inchi='InChI=1S/C22H19ClN2O3/c1-2-21(26)25(19-13-24-12-14-5-3-4-6-16(14)19)22(27)17-9-10-28-20-8-7-15(23)11-18(17)20/h3-8,11-13,17H,2,9-10H2,1H3/t17-/m1/s1', inchi_key='ODIAOSOAUUATBH-QGZVFWFLSA-N', fixed_inchi='InChI=1/C22H19ClN2O3/c1-2-21(26)25(19-13-24-12-14-5-3-4-6-16(14)19)22(27)17-9-10-28-20-8-7-15(23)11-18(17)20/h3-8,11-13,17H,2,9-10H2,1H3/t17-/m1/s1', fixed_inchikey='ODIAOSOAUUATBH-QGZVFWFLNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-e119ab4f-5', ids=None, provenance=LigandProvenance(isomeric_smiles='C[C@]1(C[N@@](S(=O)(=O)c2c1cc(cc2)Cl)CC(=O)NC)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/C22H21ClN4O4S/c1-22(21(29)26-18-11-25-10-14-5-3-4-6-16(14)18)13-27(12-20(28)24-2)32(30,31)19-8-7-15(23)9-17(19)22/h3-11H,12-13H2,1-2H3,(H,24,28)(H,26,29)/t22-/m1/s1', inchi_key='CJGIVGQVTPDSHN-JOCHJYFZSA-N', fixed_inchi='InChI=1/C22H21ClN4O4S/c1-22(21(29)26-18-11-25-10-14-5-3-4-6-16(14)18)13-27(12-20(28)24-2)32(30,31)19-8-7-15(23)9-17(19)22/h3-11H,12-13H2,1-2H3,(H,24,28)(H,26,29)/t22-/m1/s1/f/h24,26H', fixed_inchikey='CJGIVGQVTPDSHN-BTXJFNIRNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-4fff0a85-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3CN(Cc4c3cc(cc4)Cl)S(=O)(=O)CC5CCOCC5', inchi='InChI=1S/C25H26ClN3O4S/c26-20-6-5-19-14-29(34(31,32)16-17-7-9-33-10-8-17)15-23(22(19)11-20)25(30)28-24-13-27-12-18-3-1-2-4-21(18)24/h1-6,11-13,17,23H,7-10,14-16H2,(H,28,30)/t23-/m1/s1', inchi_key='UZYMUGANHORAQE-HSZRJFAPSA-N', fixed_inchi='InChI=1/C25H26ClN3O4S/c26-20-6-5-19-14-29(34(31,32)16-17-7-9-33-10-8-17)15-23(22(19)11-20)25(30)28-24-13-27-12-18-3-1-2-4-21(18)24/h1-6,11-13,17,23H,7-10,14-16H2,(H,28,30)/t23-/m1/s1/f/h28H', fixed_inchikey='UZYMUGANHORAQE-CJPXULGHNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='ALP-POS-133e7cd9-2', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2N3CCC[C@@]4(C3=O)C[N@](Cc5c4cc(cc5)Cl)S(=O)(=O)CC6(CC6)C#N', inchi='InChI=1S/C27H25ClN4O3S/c28-21-7-6-20-15-31(36(34,35)18-26(16-29)9-10-26)17-27(23(20)12-21)8-3-11-32(25(27)33)24-14-30-13-19-4-1-2-5-22(19)24/h1-2,4-7,12-14H,3,8-11,15,17-18H2/t27-/m1/s1', inchi_key='KBMBYPWORLDFDP-HHHXNRCGSA-N', fixed_inchi='InChI=1/C27H25ClN4O3S/c28-21-7-6-20-15-31(36(34,35)18-26(16-29)9-10-26)17-27(23(20)12-21)8-3-11-32(25(27)33)24-14-30-13-19-4-1-2-5-22(19)24/h1-2,4-7,12-14H,3,8-11,15,17-18H2/t27-/m1/s1', fixed_inchikey='KBMBYPWORLDFDP-HHHXNRCGNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='EDJ-MED-92e193ae-1', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCNc4c3cc(cc4)Cl', inchi='InChI=1S/C19H16ClN3O/c20-13-5-6-17-16(9-13)15(7-8-22-17)19(24)23-18-11-21-10-12-3-1-2-4-14(12)18/h1-6,9-11,15,22H,7-8H2,(H,23,24)/t15-/m1/s1', inchi_key='TUZBEGQKTWHIIP-OAHLLOKOSA-N', fixed_inchi='InChI=1/C19H16ClN3O/c20-13-5-6-17-16(9-13)15(7-8-22-17)19(24)23-18-11-21-10-12-3-1-2-4-14(12)18/h1-6,9-11,15,22H,7-8H2,(H,23,24)/t15-/m1/s1/f/h23H', fixed_inchikey='TUZBEGQKTWHIIP-UEBCHADLNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='RAL-THA-2d450e86-7', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)Cc3ccc(cc3)F', inchi='InChI=1S/C17H13FN2O/c18-14-7-5-12(6-8-14)9-17(21)20-16-11-19-10-13-3-1-2-4-15(13)16/h1-8,10-11H,9H2,(H,20,21)', inchi_key='XYWOJIRBYMBSKX-UHFFFAOYSA-N', fixed_inchi='InChI=1/C17H13FN2O/c18-14-7-5-12(6-8-14)9-17(21)20-16-11-19-10-13-3-1-2-4-15(13)16/h1-8,10-11H,9H2,(H,20,21)/f/h20H', fixed_inchikey='XYWOJIRBYMBSKX-UYBDAZJANA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='RUB-POS-1325a9ea-14', ids=None, provenance=LigandProvenance(isomeric_smiles='Cn1c2c(cncc2NC(=O)Cc3cccc(c3)Cl)cn1', inchi='InChI=1S/C15H13ClN4O/c1-20-15-11(8-18-20)7-17-9-13(15)19-14(21)6-10-3-2-4-12(16)5-10/h2-5,7-9H,6H2,1H3,(H,19,21)', inchi_key='YMBXBLIFBSFTRM-UHFFFAOYSA-N', fixed_inchi='InChI=1/C15H13ClN4O/c1-20-15-11(8-18-20)7-17-9-13(15)19-14(21)6-10-3-2-4-12(16)5-10/h2-5,7-9H,6H2,1H3,(H,19,21)/f/h19H', fixed_inchikey='YMBXBLIFBSFTRM-LILDFLRNNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-5d65ec79-1', ids=None, provenance=LigandProvenance(isomeric_smiles='CN(C)C(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4.CN(C)C(=O)C[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4', inchi='InChI=1S/2C23H22ClN3O3/c2*1-27(2)21(28)12-23(9-10-30-20-8-7-16(24)11-18(20)23)22(29)26-19-14-25-13-15-5-3-4-6-17(15)19/h2*3-8,11,13-14H,9-10,12H2,1-2H3,(H,26,29)/t2*23-/m00/s1', inchi_key='FSWACXBELQCGFP-MGRJJKNYSA-N', fixed_inchi='InChI=1/2C23H22ClN3O3/c2*1-27(2)21(28)12-23(9-10-30-20-8-7-16(24)11-18(20)23)22(29)26-19-14-25-13-15-5-3-4-6-17(15)19/h2*3-8,11,13-14H,9-10,12H2,1-2H3,(H,26,29)/t2*23-/m00/s1/f/h2*26H', fixed_inchikey='FSWACXBELQCGFP-CLIOYWQTNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-4223bc15-18', ids=None, provenance=LigandProvenance(isomeric_smiles='CN(C)C(=O)N1Cc2ccc(cc2[C@@H](C1)C(=O)Nc3cncc4c3cccc4)Cl', inchi='InChI=1S/C22H21ClN4O2/c1-26(2)22(29)27-12-15-7-8-16(23)9-18(15)19(13-27)21(28)25-20-11-24-10-14-5-3-4-6-17(14)20/h3-11,19H,12-13H2,1-2H3,(H,25,28)/t19-/m1/s1', inchi_key='GYXPARZCBIHWKB-LJQANCHMSA-N', fixed_inchi='InChI=1/C22H21ClN4O2/c1-26(2)22(29)27-12-15-7-8-16(23)9-18(15)19(13-27)21(28)25-20-11-24-10-14-5-3-4-6-17(14)20/h3-11,19H,12-13H2,1-2H3,(H,25,28)/t19-/m1/s1/f/h25H', fixed_inchikey='GYXPARZCBIHWKB-FFLKVTLYNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=),\n Ligand(compound_name='MAT-POS-a13804f0-3', ids=None, provenance=LigandProvenance(isomeric_smiles='c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl', inchi='InChI=1S/C19H14ClFN2O2/c20-15-7-14-13(5-6-25-18(14)8-16(15)21)19(24)23-17-10-22-9-11-3-1-2-4-12(11)17/h1-4,7-10,13H,5-6H2,(H,23,24)/t13-/m1/s1', inchi_key='NNQIVNFMEXUPCH-CYBMUJFWSA-N', fixed_inchi='InChI=1/C19H14ClFN2O2/c20-15-7-14-13(5-6-25-18(14)8-16(15)21)19(24)23-17-10-22-9-11-3-1-2-4-12(11)17/h1-4,7-10,13H,5-6H2,(H,23,24)/t13-/m1/s1/f/h23H', fixed_inchikey='NNQIVNFMEXUPCH-AGEDDRTLNA-N'), experimental_data=None, expansion_tag=None, charge_provenance=None, tags={}, conf_tags={}, data_format=)]" + }, + "execution_count": 229, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "ligs" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:26:07.766420Z", + "start_time": "2024-09-25T21:26:07.751881Z" + } + }, + "id": "6c83b1620bb165ac", + "execution_count": 229 + }, + { + "cell_type": "markdown", + "source": [ + "# Function Definitions" + ], + "metadata": { + "collapsed": false + }, + "id": "3a3b6ed7d036f8a0" + }, + { + "cell_type": "markdown", + "source": [ + "from https://github.com/PatWalters/practical_cheminformatics_posts/blob/main/solubility/helper.py" + ], + "metadata": { + "collapsed": false + }, + "id": "ff1b811e63ce4733" + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "def generate_scaffold(mol, include_chirality=True):\n", + " \"\"\"\n", + " Compute the Bemis-Murcko scaffold for a SMILES string.\n", + " Implementation copied from https://github.com/chemprop/chemprop.\n", + "\n", + " :param mol: A smiles string or an RDKit molecule.\n", + " :param include_chirality: Whether to include chirality.\n", + " :return:\n", + " \"\"\"\n", + " mol = Chem.MolFromSmiles(mol) if type(mol) == str else mol\n", + " scaffold = MurckoScaffold.MurckoScaffoldSmiles(mol=mol, includeChirality=include_chirality)\n", + "\n", + " return scaffold\n", + "\n", + "def scaffold_to_smiles(mols, use_indices):\n", + " \"\"\"\n", + " Computes scaffold for each smiles string and returns a mapping from scaffolds to sets of smiles.\n", + " Implementation copied from https://github.com/chemprop/chemprop.\n", + "\n", + " :param mols: A list of smiles strings or RDKit molecules.\n", + " :param use_indices: Whether to map to the smiles' index in all_smiles rather than mapping\n", + " to the smiles string itself. This is necessary if there are duplicate smiles.\n", + " :return: A dictionary mapping each unique scaffold to all smiles (or smiles indices) which have that scaffold.\n", + " \"\"\"\n", + " scaffolds = defaultdict(set)\n", + " for i, mol in enumerate(mols):\n", + " scaffold = generate_scaffold(mol)\n", + " if use_indices:\n", + " scaffolds[scaffold].add(i)\n", + " else:\n", + " scaffolds[scaffold].add(mol)\n", + "\n", + " return scaffolds\n", + "\n", + "def scaffold_split(data,\n", + " sizes = (0.8, 0.2),\n", + " balanced = True,\n", + " seed = 0):\n", + " \"\"\"\n", + " Split a dataset by scaffold so that no molecules sharing a scaffold are in the same split.\n", + " Implementation copied from https://github.com/chemprop/chemprop.\n", + "\n", + " :param data: List of smiles strings\n", + " :param sizes: A length-2 tuple with the proportions of data in the\n", + " train and test sets.\n", + " :param balanced: Try to balance sizes of scaffolds in each set, rather than just putting smallest in test set.\n", + " :param seed: Seed for shuffling when doing balanced splitting.\n", + " :return: A tuple containing the train, validation, and test splits of the data.\n", + " \"\"\"\n", + " assert sum(sizes) == 1\n", + "\n", + " # Split\n", + " train_size, test_size = sizes[0] * len(data), sizes[1] * len(data)\n", + " train, test = [], []\n", + " train_scaffold_count, test_scaffold_count = 0, 0\n", + "\n", + " # Map from scaffold to index in the data\n", + " scaffold_to_indices = scaffold_to_smiles(data, use_indices=True)\n", + "\n", + " if balanced: # Put stuff that's bigger than half the val/test size into train, rest just order randomly\n", + " index_sets = list(scaffold_to_indices.values())\n", + " big_index_sets = []\n", + " small_index_sets = []\n", + " for index_set in index_sets:\n", + " if len(index_set) > test_size / 2:\n", + " big_index_sets.append(index_set)\n", + " else:\n", + " small_index_sets.append(index_set)\n", + " random.seed(seed)\n", + " random.shuffle(big_index_sets)\n", + " random.shuffle(small_index_sets)\n", + " index_sets = big_index_sets + small_index_sets\n", + " else: # Sort from largest to smallest scaffold sets\n", + " index_sets = sorted(list(scaffold_to_indices.values()),\n", + " key=lambda index_set: len(index_set),\n", + " reverse=True)\n", + "\n", + " for index_set in index_sets:\n", + " if len(train) + len(index_set) <= train_size:\n", + " train += index_set\n", + " train_scaffold_count += 1\n", + " else:\n", + " test += index_set\n", + " test_scaffold_count += 1\n", + "\n", + " #print(f'Total scaffolds = {len(scaffold_to_indices):,} | '\n", + " # f'train scaffolds = {train_scaffold_count:,} | '\n", + " # f'test scaffolds = {test_scaffold_count:,}')\n", + "\n", + " # Map from indices to data\n", + " \n", + " #train = [data[i] for i in train]\n", + " #test = [data[i] for i in test]\n", + " #print(train)\n", + " #print(test)\n", + " return train, test" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:42.749325Z", + "start_time": "2024-09-25T21:22:42.723421Z" + } + }, + "id": "605c4267aa4032b", + "execution_count": 184 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "def get_murcko_scaffold_match(scaffold: oechem.OEMol, fitmol: oechem.OEMol):\n", + " # Get Match\n", + " oechem.OESuppressHydrogens(scaffold)\n", + " oechem.OESuppressHydrogens(fitmol)\n", + " scaffold_smiles = oechem.OEMolToSmiles(scaffold)\n", + " ss = oechem.OESubSearch(scaffold_smiles)\n", + " oechem.OEPrepareSearch(scaffold, ss, True)\n", + " if ss.SingleMatch(fitmol):\n", + " pattern_match = list(ss.Match(fitmol))[0]\n", + " found = True\n", + " else:\n", + " found = False\n", + " pattern_match = None\n", + " return found, pattern_match" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:42.867678Z", + "start_time": "2024-09-25T21:22:42.859338Z" + } + }, + "id": "b81b21bee2372fab", + "execution_count": 185 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "scaffolds = scaffold_to_smiles(mols, use_indices=False)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:43.210810Z", + "start_time": "2024-09-25T21:22:43.035777Z" + } + }, + "id": "963e5c0cd5be8d60", + "execution_count": 186 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "scaffold_numbers = [{\"scaffold\": smiles, \"count\": len(mols)} for smiles, mols in scaffolds.items()]" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:43.217305Z", + "start_time": "2024-09-25T21:22:43.213449Z" + } + }, + "id": "fdba67f2354e5b1", + "execution_count": 187 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "df = pd.DataFrame.from_records(scaffold_numbers)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:43.354144Z", + "start_time": "2024-09-25T21:22:43.334294Z" + } + }, + "id": "47c918e29839282f", + "execution_count": 188 + }, + { + "cell_type": "code", + "outputs": [ + { + "data": { + "text/plain": " scaffold count\n5 O=C(Cc1ccccc1)Nc1cncc2ccccc12 37\n10 O=C(Nc1cncc2ccccc12)C1CCOc2ccccc21 25\n15 O=C(Nc1cncc2ccccc12)C1CNCc2ccccc21 11\n31 O=C(Nc1cncc2ccccc12)C1C[NH2+]Cc2ccccc21 10\n34 O=C1NCC(C(=O)Nc2cncc3ccccc23)c2ccccc21 8\n.. ... ...\n36 O=C1N(c2cncc3ccccc23)CCCC12CCOc1ccccc12 1\n33 O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)C(=O)C1 1\n32 O=C(Nc1cncc2ccccc12)C1(C[NH2+]Cc2cc[nH]n2)CCOc... 1\n30 O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccccc21)N1CC... 1\n90 O=C(Nc1cncc2ccccc12)C1CCOc2ccccc21.O=C(Nc1cncc... 1\n\n[91 rows x 2 columns]", + "text/html": "
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.........
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" + }, + "execution_count": 189, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "df.sort_values(\"count\", ascending=False)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:43.649874Z", + "start_time": "2024-09-25T21:22:43.617231Z" + } + }, + "id": "497a93c891ae11d0", + "execution_count": 189 + }, + { + "cell_type": "code", + "outputs": [ + { + "data": { + "text/plain": "scaffold O=C(Nc1cncc2ccccc12)C1CCNc2ccccc21O=C(NCCc1ccc...\ncount 205\ndtype: object" + }, + "execution_count": 190, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "df.sum()" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:43.933357Z", + "start_time": "2024-09-25T21:22:43.921133Z" + } + }, + "id": "f9c74548613a138c", + "execution_count": 190 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "def convert_to_oechem(scaffolds) -> list[dict]:\n", + " return_list = []\n", + " for scaffold, mols in tqdm.tqdm(scaffolds.items()):\n", + " scaffold_oemol = oechem.OEMol()\n", + " oechem.OESmilesToMol(scaffold_oemol, scaffold) \n", + " mol_list = []\n", + " for mol in mols:\n", + " smiles = Chem.MolToSmiles(mol)\n", + " oemol = oechem.OEMol()\n", + " oechem.OESmilesToMol(oemol, smiles)\n", + " mol_list.append(oemol.__copy__())\n", + " return_list.append({\"scaffold\": scaffold_oemol.__copy__(), \"mols\": mol_list})\n", + " return return_list" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:44.083082Z", + "start_time": "2024-09-25T21:22:44.077037Z" + } + }, + "id": "ce8be51a24d12d0a", + "execution_count": 191 + }, + { + "cell_type": "code", + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "100%|██████████| 91/91 [00:00<00:00, 1210.68it/s]\n" + ] + } + ], + "source": [ + "oechem_list = convert_to_oechem(dict(scaffolds))" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:44.382287Z", + "start_time": "2024-09-25T21:22:44.296290Z" + } + }, + "id": "be4e0f28b1c3bbad", + "execution_count": 192 + }, + { + "cell_type": "code", + "outputs": [ + { + "data": { + "text/plain": "[{'scaffold': >,\n 'mols': [ >,\n >,\n >,\n >,\n >,\n >,\n >]},\n {'scaffold': >,\n 'mols': [ >]},\n {'scaffold': >,\n 'mols': [ >]},\n {'scaffold': >,\n 'mols': [ >,\n >,\n >,\n >]},\n {'scaffold': >,\n 'mols': [ >,\n >]},\n {'scaffold': >,\n 'mols': [ >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >]},\n {'scaffold': >,\n 'mols': [ >]},\n {'scaffold': >,\n 'mols': [ >]},\n {'scaffold': >,\n 'mols': [ >]},\n {'scaffold': >,\n 'mols': [ >]},\n {'scaffold': >,\n 'mols': [ >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >,\n >]},\n {'scaffold': 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'mols': [ >]}]" + }, + "execution_count": 193, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "oechem_list" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:44.502952Z", + "start_time": "2024-09-25T21:22:44.485711Z" + } + }, + "id": "ca9ebb2ee0f7c599", + "execution_count": 193 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "def plot_murcko_scaffold_aligned_ligands(\n", + " filename,\n", + " query_mols: list[oechem.OEMol],\n", + " scaffold: oechem.OEMol,\n", + " max_width: int = 4,\n", + " quantum_width=150,\n", + " quantum_height=200,):\n", + " n_ligands = len(query_mols) + 1\n", + " \n", + " # Prepare image\n", + " cols = min(max_width, n_ligands)\n", + " rows = int(np.ceil(n_ligands / max_width))\n", + " image = oedepict.OEImage(quantum_width * cols, quantum_height * rows)\n", + " grid = oedepict.OEImageGrid(image, rows, cols)\n", + " opts = oedepict.OE2DMolDisplayOptions(\n", + " grid.GetCellWidth(), grid.GetCellHeight(), oedepict.OEScale_AutoScale\n", + " )\n", + " opts.SetTitleLocation(oedepict.OETitleLocation_Bottom)\n", + " opts.SetHydrogenStyle(oedepict.OEHydrogenStyle_Hidden)\n", + "\n", + " oedepict.OEPrepareDepiction(scaffold)\n", + " \n", + " # Get Scale\n", + " minscale = float(\"inf\")\n", + " for mol in query_mols:\n", + " oedepict.OEPrepareDepiction(mol)\n", + " minscale = min(minscale, oedepict.OEGetMoleculeScale(mol, opts))\n", + " opts.SetScale(minscale)\n", + " \n", + " print(f\"minscale: {minscale}\")\n", + " \n", + " # Draw Reference\n", + " refdisp = oedepict.OE2DMolDisplay(scaffold, opts)\n", + " refcell = grid.GetCell(1, 1)\n", + " oedepict.OERenderMolecule(refcell, refdisp)\n", + " \n", + " for i, fitmol in enumerate(query_mols):\n", + " \n", + " # Get Match\n", + " found, pattern_match = get_murcko_scaffold_match(scaffold, fitmol)\n", + " \n", + " col = (i + 1) % max_width + 1\n", + " row = int(np.ceil((2 + i) / max_width))\n", + " print(f\"{rows}: {row}; {cols}: {col}\")\n", + " \n", + " oedepict.OEPrepareDepiction(fitmol)\n", + " \n", + " if found:\n", + " align_result = oedepict.OEPrepareAlignedDepiction(fitmol, scaffold, pattern_match)\n", + " else:\n", + " align_result = oedepict.OEPrepareDepiction(fitmol)\n", + "\n", + " fitdisp = oedepict.OE2DMolDisplay(fitmol, opts)\n", + " \n", + " \n", + " fitabset = oechem.OEAtomBondSet(\n", + " pattern_match.GetTargetAtoms(), pattern_match.GetTargetBonds()\n", + " )\n", + " oedepict.OEAddHighlighting(\n", + " fitdisp,\n", + " oechem.OEBlueTint,\n", + " oedepict.OEHighlightStyle_BallAndStick,\n", + " fitabset,\n", + " )\n", + "\n", + " fitcell = grid.GetCell(row, col)\n", + " oedepict.OERenderMolecule(fitcell, fitdisp)\n", + " oedepict.OEWriteImage(filename, image)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:44.708696Z", + "start_time": "2024-09-25T21:22:44.698847Z" + } + }, + "id": "bf03bca448434459", + "execution_count": 194 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "# for i,scaffold in tqdm.tqdm(enumerate(oechem_list)):\n", + "# plot_murcko_scaffold_aligned_ligands(filename=f\"scaffold_{i}.png\",\n", + "# query_mols=scaffold['mols'],\n", + "# scaffold=scaffold['scaffold'],\n", + "# quantum_width=400,\n", + "# quantum_height=400\n", + "# )" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:44.788022Z", + "start_time": "2024-09-25T21:22:44.784364Z" + } + }, + "id": "a20acf07cd1d617a", + "execution_count": 195 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "# i = 1\n", + "# plot_murcko_scaffold_aligned_ligands(filename=f\"scaffold_{i}.png\",\n", + "# query_mols=oechem_list[i]['mols'],\n", + "# scaffold=oechem_list[i]['scaffold'],\n", + "# quantum_width=400,\n", + "# quantum_height=400\n", + "# )" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:44.966667Z", + "start_time": "2024-09-25T21:22:44.962458Z" + } + }, + "id": "fcc3749ba51b32bc", + "execution_count": 196 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "query_mols = oechem_list[1]['mols']\n", + "scaffold = oechem_list[1]['scaffold']\n", + "max_width = 4\n", + "quantum_width=150\n", + "quantum_height=200\n", + "filename = \"scaffold_1.png\"" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:45.083156Z", + "start_time": "2024-09-25T21:22:45.078217Z" + } + }, + "id": "862db28d5c472e3f", + "execution_count": 197 + }, + { + "cell_type": "code", + "outputs": [ + { + "data": { + "text/plain": "True" + }, + "execution_count": 198, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "n_ligands = len(query_mols) + 1\n", + " \n", + "# Prepare image\n", + "cols = min(max_width, n_ligands)\n", + "rows = int(np.ceil(n_ligands / max_width))\n", + "image = oedepict.OEImage(quantum_width * cols, quantum_height * rows)\n", + "grid = oedepict.OEImageGrid(image, rows, cols)\n", + "opts = oedepict.OE2DMolDisplayOptions(\n", + " grid.GetCellWidth(), grid.GetCellHeight(), oedepict.OEScale_AutoScale\n", + ")\n", + "opts.SetTitleLocation(oedepict.OETitleLocation_Bottom)\n", + "opts.SetHydrogenStyle(oedepict.OEHydrogenStyle_Hidden)\n", + "\n", + "oedepict.OEPrepareDepiction(scaffold)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:45.267459Z", + "start_time": "2024-09-25T21:22:45.257374Z" + } + }, + "id": "aaff91a46678939a", + "execution_count": 198 + }, + { + "cell_type": "code", + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "minscale: 16.165478363426676\n" + ] + }, + { + "data": { + "text/plain": "True" + }, + "execution_count": 199, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "# Get Scale\n", + "minscale = float(\"inf\")\n", + "for mol in query_mols:\n", + " oedepict.OEPrepareDepiction(mol)\n", + " minscale = min(minscale, oedepict.OEGetMoleculeScale(mol, opts))\n", + "opts.SetScale(minscale)\n", + "\n", + "print(f\"minscale: {minscale}\")\n", + "\n", + "# Draw Reference\n", + "refdisp = oedepict.OE2DMolDisplay(scaffold, opts)\n", + "refcell = grid.GetCell(1, 1)\n", + "oedepict.OERenderMolecule(refcell, refdisp)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:45.536858Z", + "start_time": "2024-09-25T21:22:45.527264Z" + } + }, + "id": "86cca7439c0961b", + "execution_count": 199 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "fitmol = query_mols[0]\n", + "i = 0" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:45.730652Z", + "start_time": "2024-09-25T21:22:45.727458Z" + } + }, + "id": "ec12b4c0befbb801", + "execution_count": 200 + }, + { + "cell_type": "code", + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "1: 1; 2: 2\n" + ] + } + ], + "source": [ + "# Get Match\n", + "found, pattern_match = get_murcko_scaffold_match(scaffold, fitmol)\n", + "\n", + "col = (i + 1) % max_width + 1\n", + "row = int(np.ceil((2 + i) / max_width))\n", + "print(f\"{rows}: {row}; {cols}: {col}\")" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:45.914177Z", + "start_time": "2024-09-25T21:22:45.906850Z" + } + }, + "id": "4fdb9e113ebcd9e4", + "execution_count": 201 + }, + { + "cell_type": "code", + "outputs": [ + { + "data": { + "text/plain": "True" + }, + "execution_count": 202, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "oedepict.OEPrepareDepiction(fitmol)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:46.323890Z", + "start_time": "2024-09-25T21:22:46.319483Z" + } + }, + "id": "8bfbe7c681662ff2", + "execution_count": 202 + }, + { + "cell_type": "code", + "outputs": [ + { + "data": { + "text/plain": "True" + }, + "execution_count": 203, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "found" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:46.814107Z", + "start_time": "2024-09-25T21:22:46.810289Z" + } + }, + "id": "cbff5c74aa6aa515", + "execution_count": 203 + }, + { + "cell_type": "code", + "outputs": [ + { + "data": { + "text/plain": " >" + }, + "execution_count": 204, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "pattern_match" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:47.005977Z", + "start_time": "2024-09-25T21:22:47.002029Z" + } + }, + "id": "7b205432fe22f5fd", + "execution_count": 204 + }, + { + "cell_type": "code", + "outputs": [ + { + "data": { + "text/plain": " >" + }, + "execution_count": 205, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "scaffold" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:47.145466Z", + "start_time": "2024-09-25T21:22:47.140651Z" + } + }, + "id": "c667fb3482a1b94a", + "execution_count": 205 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "# oedepict.OEPrepareAlignedDepiction(fitmol, scaffold, pattern_match)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:47.326462Z", + "start_time": "2024-09-25T21:22:47.323257Z" + } + }, + "id": "3687f7e8ec0e1f22", + "execution_count": 206 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "# oedepict.OEPrepareAlignedDepiction(fitmol, scaffold, pattern_match)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:47.460496Z", + "start_time": "2024-09-25T21:22:47.457462Z" + } + }, + "id": "adfb2d98295ade18", + "execution_count": 207 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "# if found:\n", + "# align_result = oedepict.OEPrepareAlignedDepiction(fitmol, scaffold, pattern_match)\n", + "# else:\n", + "# align_result = oedepict.OEPrepareDepiction(fitmol)\n", + "# \n", + "# fitdisp = oedepict.OE2DMolDisplay(fitmol, opts)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:47.636725Z", + "start_time": "2024-09-25T21:22:47.633764Z" + } + }, + "id": "422a0e3a14ebb978", + "execution_count": 208 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "# fitabset = oechem.OEAtomBondSet(\n", + "# pattern_match.GetTargetAtoms(), pattern_match.GetTargetBonds()\n", + "# )\n", + "# oedepict.OEAddHighlighting(\n", + "# fitdisp,\n", + "# oechem.OEBlueTint,\n", + "# oedepict.OEHighlightStyle_BallAndStick,\n", + "# fitabset,\n", + "# )\n", + "# \n", + "# fitcell = grid.GetCell(row, col)\n", + "# oedepict.OERenderMolecule(fitcell, fitdisp)\n", + "# oedepict.OEWriteImage(filename, image)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:47.791143Z", + "start_time": "2024-09-25T21:22:47.788152Z" + } + }, + "id": "366848bead4b6ee7", + "execution_count": 209 + }, + { + "cell_type": "code", + "outputs": [ + { + "data": { + "text/plain": "{'O=C(Nc1cncc2ccccc12)C1CCNc2ccccc21': {,\n ,\n ,\n ,\n ,\n ,\n },\n 'O=C(NCCc1ccccc1)C(c1cccnc1)N(C(=O)c1ccco1)c1ccccc1': {},\n 'O=C(Nc1cncc2ccccc12)C1COc2ccccc21': {},\n 'O=C1N(c2cncc3ccccc23)CCC12CN(S(=O)(=O)CC1CC1)Cc1ccccc12': {,\n ,\n ,\n },\n 'O=C(Nc1cccnc1)C1CCOc2ccccc21': {,\n },\n 'O=C(Cc1ccccc1)Nc1cncc2ccccc12': {,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n },\n 'O=C(Nc1cncc2ccccc12)C1CNc2ccccc21': {},\n 'O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CCC2)Cc2ccccc21': {},\n 'O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CC2)C(=O)c2ccccc21': {},\n 'O=C1N(c2cncc3ccccc23)CCC12CCOc1ccccc12': {},\n 'O=C(Nc1cncc2ccccc12)C1CCOc2ccccc21': {,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n },\n 'O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccccc21)N1CCn2cnnc2C1': {},\n 'O=C(Nc1cncc2[nH]c(=O)[nH]c12)C1CCOc2ccccc21': {},\n 'O=C1N(c2cncc3ccccc23)CCCC12CCNc1ccccc12': {},\n 'O=C1C(c2ccccc2)CCN1c1cncc2ccccc12': {,\n ,\n },\n 'O=C(Nc1cncc2ccccc12)C1CNCc2ccccc21': {,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n },\n 'O=C(Nc1cncc2ccccc12)C1CCSc2ccccc21': {},\n 'O=C1N(c2cncc3ccccc23)CCC12COc1ccccc12': {},\n 'O=C(Cc1cccc(N2CCN(C(=O)c3ccco3)CC2)c1)Nc1cncc2ccccc12': {},\n 'O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccccc21)N1CCCCC1c1cn[nH]c1': {},\n 'O=C(Cn1ccnc1)NCC1(C(=O)Nc2cncc3ccccc23)CCOc2ccccc21': {},\n 'O=C1NC2(CCOc3ccccc32)C(=O)N1c1cncc2ccccc12': {,\n },\n 'O=C(Nc1cncc2ccccc12)C12CC(C1)Oc1ccccc12': {},\n 'O=C(NC(C(=O)Nc1cncc2ccccc12)c1ccccc1)C1CCC(C(=O)N2CCCC2)O1': {},\n 'O=C1NCC2(CCN(c3cncc4ccccc34)C2=O)c2ccccc21': {,\n },\n 'O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O)NC1CC1': {},\n 'O=C(Cc1cccnc1)Nc1cncc2ccccc12': {},\n 'O=C(Nc1cncc2ccccc12)C1[NH2+]CCc2ccccc21': {,\n },\n 'O=C1CC2(C[NH2+]Cc3ccccc32)C(=O)N1c1cncc2ccccc12': {},\n 'O=C1CC(NC(=O)C2CCOc3ccccc32)CCN1': {},\n 'O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccccc21)N1CCCC1Cn1ccnc1': {},\n 'O=C(Nc1cncc2ccccc12)C1C[NH2+]Cc2ccccc21': {,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n ,\n },\n 'O=C(Nc1cncc2ccccc12)C1(C[NH2+]Cc2cc[nH]n2)CCOc2ccccc21': {},\n 'O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)C(=O)C1': {},\n 'O=C1NCC(C(=O)Nc2cncc3ccccc23)c2ccccc21': {,\n ,\n ,\n ,\n ,\n ,\n ,\n },\n 'O=C(Cc1ccccc1)Nc1cccnc1': {,\n },\n 'O=C1N(c2cncc3ccccc23)CCCC12CCOc1ccccc12': {},\n 'O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccccc21)N1CC2CC1C[NH2+]2': {},\n 'O=C(Nc1cncc2ccccc12)C1CCN(Cc2ncc[nH]2)c2ccccc21': {},\n 'O=C1C(c2ccccc2)CCCN1c1cncc2ccccc12': {,\n ,\n },\n 'O=C(Cc1cccc(OC2CC(=O)N2)c1)Nc1cccnc1': {},\n 'O=C(Nc1cncc2c1CCCC2)C1CNS(=O)(=O)c2ccccc21': {,\n ,\n },\n 'O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)C2CC2)Cc2ccccc21': {},\n 'O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCCC2)Cc2ccccc21': {},\n 'O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)N2CCC2)Cc2ccccc21': {,\n ,\n },\n 'O=C(Nc1cncc2cnccc12)C1CCNc2ccccc21': {},\n 'O=C(Cc1ccccc1)Nc1cncc2cnccc12': {},\n 'O=C1N(c2cncc3c2CCCC3)CCC12C[NH2+]Cc1ccccc12': {},\n 'O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CS(=O)(=O)C2)Cc2ccccc21': {},\n 'O=C(Cc1ccccc1)Nn1cnc2ccccc21': {},\n 'O=C(CN1CCN(C2CC2)C1=O)NC(C(=O)Nc1cncc2ccccc12)c1ccccc1': {},\n 'O=C(Nc1cncc2ccccc12)C1CNS(=O)(=O)c2ccccc21': {,\n ,\n ,\n },\n 'O=C1Nc2ccccc2C1C(=O)Nc1cncc2ccccc12': {},\n 'O=C1CC2(CCOc3ccccc32)C(=O)N1c1cncc2ccccc12': {},\n 'O=C(Nc1cncc2ccccc12)C1CN(C(=O)c2ccn[nH]2)Cc2ccccc21': {},\n 'O=C(Cc1cncc2ccccc12)N(Cc1ccccc1)c1cccnc1': {},\n 'O=C1N(c2cncc3ccccc23)CCC12C[NH2+]Cc1ccccc12': {},\n 'O=C(Nc1cncc2ccccc12)C1C[NH+](C2CCNC2=O)Cc2ccccc21': {},\n 'O=C(Cc1cncc2ccccc12)N(Cc1ccccc1)c1ccccn1': {},\n 'O=C(C[NH+]1Cc2ccccc2C(C(=O)Nc2cncc3ccccc23)C1)NC1CC1': {},\n 'O=C(Cc1ccccc1)Nc1c[nH+]c2ccccn12': {},\n 'O=C(Nc1cncc2c1C[NH2+]CC2)C1CCOc2ccccc21': {},\n 'O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CC2)Cc2ccccc21': {,\n ,\n },\n 'O=C(Cc1ccccc1)Nc1cncc2ncccc12': {},\n 'O=C(Nc1cncc2ccccc12)C1CN(C2CC2)C(=O)c2ccccc21': {},\n 'O=C1CC(Oc2cccc(OCCNC(=O)c3cc(=O)[nH]c4ccccc34)c2)N1': {},\n 'O=C(Nc1cncc2ccccc12)C1CCN(Cc2nnc[nH]2)c2ccccc21': {},\n 'O=C(Cc1ccccn1)Nc1cncc2ccccc12': {,\n },\n 'O=C(Cc1ccccc1)Nc1cncc2cc(OCC[NH+]3CCCC3)ccc12': {},\n 'O=C(CN1CC(C(=O)Nc2cncc3ccccc23)c2ccccc2C1=O)NC1COC1': {},\n 'O=C(Cc1ccccc1)Nn1nnc2ccccc21': {},\n 'O=C(C[NH+]1Cc2ccccc2C2(CCN(c3cncc4ccccc34)C2=O)C1)NCC1CC1': {},\n 'O=C(Nc1cnccc1C1CC1)C1CCNc2ccccc21': {},\n 'O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccccc21)N1CC2CC1CN2': {},\n 'O=C(CC1(C(=O)Nc2cncc3ccccc23)CCOc2ccccc21)N1CC[NH2+]CC1': {},\n 'O=C(NCCc1ccccc1)C(Nc1ccccc1)c1cccnc1': {},\n 'O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)c2ncc[nH]2)Cc2ccccc21': {},\n 'O=C(Nc1cncc2cn[nH]c12)C1CN(S(=O)(=O)CC2CC2)Cc2ccccc21': {},\n 'O=C1CC(C(=O)Nc2cncc3ccccc23)c2ccccc2N1': {},\n 'O=C(NCCc1ccccc1)C(c1cccnc1)N(C(=O)c1c[nH+]c[nH]1)c1ccccc1': {},\n 'O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)NC2CC2)Cc2ccccc21': {},\n 'O=C(Cc1cncc2ccccc12)N(CCC1CCCCC1)Cc1cccs1': {},\n 'O=C1c2ccccc2C2(CCN(c3cncc4ccccc34)C2=O)CN1C1CC1': {},\n 'O=C(Cc1cccc(N2CCNCC2)c1)Nc1cncc2ccccc12': {},\n 'O=C(NC(C(=O)Nc1cncc2ccccc12)c1ccccc1)C1CC[NH2+]C1': {},\n 'O=C(Nc1cncc2cnccc12)C1CCOc2ccccc21': {},\n 'O=C(NC(C(=O)Nc1cncc2ccccc12)c1ccccc1)C1C[NH2+]CCO1': {},\n 'O=C(Nc1cncc2ccccc12)C1CN(S(=O)(=O)CC2CCOCC2)Cc2ccccc21': {},\n 'O=C1N(c2cncc3ccccc23)CCCC12CN(S(=O)(=O)CC1CC1)Cc1ccccc12': {},\n 'O=C(Cc1ccccc1)Nc1cncc2cn[nH]c12': {},\n 'O=C(Nc1cncc2ccccc12)C1CCOc2ccccc21.O=C(Nc1cncc2ccccc12)C1CCOc2ccccc21': {}}" + }, + "execution_count": 210, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "dict(scaffolds)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:48.163685Z", + "start_time": "2024-09-25T21:22:48.152720Z" + } + }, + "id": "85872e19bd5656eb", + "execution_count": 210 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "oechem_list = sorted(oechem_list, key=lambda x: len(x[\"mols\"]), reverse=True)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:48.501984Z", + "start_time": "2024-09-25T21:22:48.498917Z" + } + }, + "id": "6578678fe7b3a589", + "execution_count": 211 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "rmol = Chem.MolFromSmiles(oechem.OEMolToSmiles(oechem_list[2]['scaffold']))\n", + "r2mol = Chem.MolFromSmiles(oechem.OEMolToSmiles(oechem_list[3]['scaffold']))" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:48.853623Z", + "start_time": "2024-09-25T21:22:48.848949Z" + } + }, + "id": "f73287665c593664", + "execution_count": 212 + }, + { + "cell_type": "code", + "outputs": [ + { + "data": { + "text/plain": "", + "image/png": 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" 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" + }, + "execution_count": 215, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "Chem.RemoveHs(r2mol)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:50.069833Z", + "start_time": "2024-09-25T21:22:50.056572Z" + } + }, + "id": "f5ddfa06a6177dcb", + "execution_count": 215 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "scaffold_list = [{\"scaffold\": Chem.MolFromSmiles(scaffold), \"mols\": mols} for scaffold, mols in dict(scaffolds).items()]" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:50.284971Z", + "start_time": "2024-09-25T21:22:50.231804Z" + } + }, + "id": "a15e6929c4cd5e32", + "execution_count": 216 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "scaffold_list = sorted(scaffold_list, key=lambda x: len(x[\"mols\"]), reverse=True)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:50.610683Z", + "start_time": "2024-09-25T21:22:50.606857Z" + } + }, + "id": "949b9b7f1a2d9feb", + "execution_count": 217 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "from rdkit.Chem import rdMolAlign, rdDepictor" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:50.986603Z", + "start_time": "2024-09-25T21:22:50.982166Z" + } + }, + "id": "d859b655c753a", + "execution_count": 218 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "def align_to_scaffold(scaffold: Chem.Mol, mols: list[Chem.Mol]):\n", + " rdDepictor.Compute2DCoords(scaffold)\n", + " template_match = scaffold.GetSubstructMatch(scaffold)\n", + " for mol in mols:\n", + " rdDepictor.Compute2DCoords(mol)\n", + " query_match = mol.GetSubstructMatch(scaffold)\n", + " rdMolAlign.AlignMol(mol, scaffold, atomMap=list(zip(query_match, template_match)))\n", + " return scaffold, mols" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:51.301683Z", + "start_time": "2024-09-25T21:22:51.297381Z" + } + }, + "id": "688554f4ecc34e91", + "execution_count": 219 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "scaffold = scaffold_list[0][\"scaffold\"]\n", + "mols = scaffold_list[0][\"mols\"]\n", + "# scaffold, mols = align_to_scaffold(scaffold, mols)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:51.454898Z", + "start_time": "2024-09-25T21:22:51.451580Z" + } + }, + "id": "f5f1b7ca747876e4", + "execution_count": 220 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "from rdkit.Chem import Draw\n", + "highlight = [mol.GetSubstructMatch(scaffold) for mol in mols]\n", + "dopts = Draw.rdMolDraw2D.MolDrawOptions()\n", + "dopts.setHighlightColour((68/256, 178/256, 212/256))\n", + "dopts.highlightBondWidthMultiplier = 16\n", + "image = Draw.MolsToGridImage(mols, \n", + " legends = [Chem.MolToSmiles(mol) for mol in mols],\n", + " molsPerRow=6,\n", + " subImgSize=(250,150),\n", + " useSVG=True,\n", + " highlightAtomLists=highlight,\n", + " drawOptions=dopts)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:52.507106Z", + "start_time": "2024-09-25T21:22:51.613511Z" + } + }, + "id": "e6e570add2d37b62", + "execution_count": 221 + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "with open('output.svg', 'w') as f:\n", + " f.write(image.data)" + ], + "metadata": { + "collapsed": false, + "ExecuteTime": { + "end_time": "2024-09-25T21:22:52.519517Z", + "start_time": "2024-09-25T21:22:52.515050Z" + } + }, + "id": "cf4e94c8bc7e870f", + "execution_count": 222 + }, + { + "cell_type": "code", + "outputs": [], + "source": [], + "metadata": { + "collapsed": false + }, + "id": "7002a65edc40d0d4" + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.6" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/examples/scaffold_split_w_asap.ipynb b/examples/scaffold_split_w_asap.ipynb new file mode 100644 index 0000000..b1d4d14 --- /dev/null +++ b/examples/scaffold_split_w_asap.ipynb @@ -0,0 +1,425 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "source": [ + "# Imports" + ], + "metadata": { + "collapsed": false + }, + "id": "bea454011d976b31" + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "import pandas as pd\n", + "from asapdiscovery.data.schema.ligand import Ligand\n", + "from asapdiscovery.data.readers.molfile import MolFileFactory\n", + "from rdkit.Chem import Draw, rdMolAlign, rdDepictor\n", + "from rdkit import Chem\n", + "\n", + "from rdkit.Chem.Scaffolds import MurckoScaffold\n", + "from collections import defaultdict" + ], + "metadata": { + "collapsed": false + }, + "id": "13f5d5645549a256", + "execution_count": null + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "mff = MolFileFactory(filename=\"../data/combined_2d.sdf\")\n", + "ligs = mff.load()" + ], + "metadata": { + "collapsed": false + }, + "id": "62fe26965646098b", + "execution_count": null + }, + { + "cell_type": "code", + "outputs": [], + "source": [], + "metadata": { + "collapsed": false + }, + "id": "7123603c27d96625", + "execution_count": null + }, + { + "cell_type": "markdown", + "source": [ + "# Function Definitions" + ], + "metadata": { + "collapsed": false + }, + "id": "32b2b26786888207" + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "def generate_scaffold(ligand: Ligand, include_chirality=True):\n", + " \"\"\"\n", + " Compute the Bemis-Murcko scaffold for a SMILES string.\n", + " Implementation copied from https://github.com/chemprop/chemprop.\n", + "\n", + " :param mol: A smiles string or an RDKit molecule.\n", + " :param include_chirality: Whether to include chirality.\n", + " :return:\n", + " \"\"\"\n", + " mol = ligand.to_rdkit()\n", + " scaffold = MurckoScaffold.MurckoScaffoldSmiles(mol=mol, includeChirality=include_chirality)\n", + "\n", + " return scaffold" + ], + "metadata": { + "collapsed": false + }, + "id": "41fa6c928e8dfa1", + "execution_count": null + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "def split_by_scaffold(ligands):\n", + " \"\"\"\n", + " Split ligands by scaffold.\n", + " \"\"\"\n", + " \n", + " scaffolds = defaultdict(list)\n", + " for ligand in ligands:\n", + " scaffold = generate_scaffold(ligand)\n", + " scaffolds[scaffold].append(ligand)\n", + " scaffold_list = [{\"scaffold\": scaffold, \"ligands\": ligands} for scaffold, ligands in scaffolds.items()]\n", + " return sorted(scaffold_list, key=lambda x: len(x[\"ligands\"]), reverse=True)" + ], + "metadata": { + "collapsed": false + }, + "id": "b5fedcd7ca9fbf69", + "execution_count": null + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "def align_to_scaffold(scaffold: Chem.Mol, mols: list[Chem.Mol]):\n", + " rdDepictor.Compute2DCoords(scaffold)\n", + " template_match = scaffold.GetSubstructMatch(scaffold)\n", + " for mol in mols:\n", + " rdDepictor.Compute2DCoords(mol)\n", + " query_match = mol.GetSubstructMatch(scaffold)\n", + " rdMolAlign.AlignMol(mol, scaffold, atomMap=list(zip(query_match, template_match)))\n", + " return scaffold, mols" + ], + "metadata": { + "collapsed": false + }, + "id": "c897ed88682ac56b", + "execution_count": null + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "def draw_scaffold_cluster(scaffold: str, ligands: list[Ligand], filename: str):\n", + " \n", + " # Convert to rdkit\n", + " rdkitmols = [Chem.RemoveHs(ligand.to_rdkit()) for ligand in ligands]\n", + " rdkit_scaffold = Chem.MolFromSmiles(scaffold)\n", + " \n", + " # Align the molecules to the scaffold\n", + " rdkit_scaffold, rdkitmols = align_to_scaffold(rdkit_scaffold, rdkitmols)\n", + " \n", + " \n", + " # Find the atoms to highlight\n", + " highlight = [mol.GetSubstructMatch(rdkit_scaffold) for mol in rdkitmols]\n", + " \n", + " # Set Draw Options\n", + " dopts = Draw.rdMolDraw2D.MolDrawOptions()\n", + " dopts.setHighlightColour((68/256, 178/256, 212/256))\n", + " dopts.highlightBondWidthMultiplier = 16\n", + " \n", + " # Draw the molecules\n", + " img = Draw.MolsToGridImage(rdkitmols, \n", + " molsPerRow=6, \n", + " subImgSize=(200, 200), \n", + " highlightAtomLists=highlight,\n", + " useSVG= True,\n", + " legends = [ligand.compound_name for ligand in ligands],\n", + " drawOptions=dopts)\n", + " with open(filename, 'w') as f:\n", + " f.write(img.data)" + ], + "metadata": { + "collapsed": false + }, + "id": "7ecc23a71d01f620", + "execution_count": null + }, + { + "cell_type": "markdown", + "source": [ + "# Execution" + ], + "metadata": { + "collapsed": false + }, + "id": "da274520dfdd1501" + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "scaffolds = split_by_scaffold(ligs)" + ], + "metadata": { + "collapsed": false + }, + "id": "112f4c04f9687fd6", + "execution_count": null + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "cluster_labels = []\n", + "for i, scaffold_dict in enumerate(scaffolds): \n", + " draw_scaffold_cluster(scaffold_dict['scaffold'], scaffold_dict['ligands'], f\"scaffold_{i}.svg\")\n", + " for ligand in scaffold_dict['ligands']:\n", + " cluster_labels.append({\"Name\": ligand.compound_name, \"Cluster\": i, \"Scaffold_Smiles\": scaffold_dict['scaffold']})" + ], + "metadata": { + "collapsed": false + }, + "id": "9600257ffa5c7221", + "execution_count": null + }, + { + "cell_type": "markdown", + "source": [ + "# Save Label Dict" + ], + "metadata": { + "collapsed": false + }, + "id": "fc88900c5fa6e34d" + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "import pandas as pd" + ], + "metadata": { + "collapsed": false + }, + "id": "d35a484e314ea383", + "execution_count": null + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "cluster_df = pd.DataFrame.from_records(cluster_labels)" + ], + "metadata": { + "collapsed": false + }, + "id": "30113073fa89de3a", + "execution_count": null + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "cluster_df.to_csv(\"cluster_labels.csv\", index=False)" + ], + "metadata": { + "collapsed": false + }, + "id": "22935f2378c68a2d", + "execution_count": null + }, + { + "cell_type": "code", + "outputs": [], + "source": [], + "metadata": { + "collapsed": false + }, + "id": "510a7e5f49e96883", + "execution_count": null + }, + { + "cell_type": "markdown", + "source": [ + "# Draw Scaffolds" + ], + "metadata": { + "collapsed": false + }, + "id": "1999c1a870bbf4aa" + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "scaffold_smiles = [Ligand.from_smiles(scaffold_dict['scaffold'], compound_name=f\"Cluster {i} - {len(scaffold_dict['ligands'])} molecules\") for i, scaffold_dict in enumerate(scaffolds)]" + ], + "metadata": { + "collapsed": false + }, + "id": "349200e34255791a", + "execution_count": null + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "scaffold_rdmols = [Chem.RemoveHs(ligand.to_rdkit()) for ligand in scaffold_smiles]" + ], + "metadata": { + "collapsed": false + }, + "id": "a23293035b2249c0", + "execution_count": null + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "scaffold_rdmols[:10]" + ], + "metadata": { + "collapsed": false + }, + "id": "bcadb9e55716ae50", + "execution_count": null + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "# Set Draw Options\n", + "dopts = Draw.rdMolDraw2D.MolDrawOptions()\n", + "dopts.setHighlightColour((68/256, 178/256, 212/256))\n", + "dopts.highlightBondWidthMultiplier = 16" + ], + "metadata": { + "collapsed": false + }, + "id": "da54359320ae0770", + "execution_count": null + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "from rdkit.Chem import Draw, rdDepictor\n", + "d2d = Draw.MolDraw2DCairo(350,300)\n", + "for mol in scaffold_rdmols[:12]:\n", + " Draw.MolToImage(mol, size=(200, 200), options=dopts)\n", + " rdDepictor.Compute2DCoords(mol)\n", + " rdDepictor.StraightenDepiction(mol)\n", + " d2d.DrawMolecule(mol)" + ], + "metadata": { + "collapsed": false + }, + "id": "87017970646c3025", + "execution_count": null + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "img = Draw.MolsToGridImage(scaffold_rdmols[:12], \n", + " molsPerRow=3, \n", + " subImgSize=(200, 200), \n", + " # highlightAtomLists=highlight,\n", + " useSVG= True,\n", + " legends = [ligand.compound_name for ligand in scaffold_smiles[:12]],\n", + " drawOptions=dopts)\n", + "with open(\"scaffold_images_3x4.svg\", 'w') as f:\n", + " f.write(img.data)" + ], + "metadata": { + "collapsed": false + }, + "id": "e45d981d04f887de", + "execution_count": null + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "img = Draw.MolsToGridImage(scaffold_rdmols[:12], \n", + " molsPerRow=6, \n", + " subImgSize=(200, 200), \n", + " # highlightAtomLists=highlight,\n", + " useSVG= True,\n", + " legends = [ligand.compound_name for ligand in scaffold_smiles[:12]],\n", + " drawOptions=dopts)\n", + "with open(\"scaffold_images_6x2.svg\", 'w') as f:\n", + " f.write(img.data)" + ], + "metadata": { + "collapsed": false + }, + "id": "cbbf003e8afd114a", + "execution_count": null + }, + { + "cell_type": "code", + "outputs": [], + "source": [ + "# Do the same thing for the x-series" + ], + "metadata": { + "collapsed": false + }, + "id": "73599551a6fab95a", + "execution_count": null + }, + { + "cell_type": "code", + "outputs": [], + "source": [], + "metadata": { + "collapsed": false + }, + "id": "94fa1167d9621f98" + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.6" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/harbor/clustering/hierarchical.py b/harbor/clustering/hierarchical.py new file mode 100644 index 0000000..b20cf15 --- /dev/null +++ b/harbor/clustering/hierarchical.py @@ -0,0 +1,232 @@ +from harbor.similarity.mcss import get_mcs_mol, get_n_to_n_mcs +from openeye import oechem +from pydantic import Field, BaseModel, model_validator +from typing import Union +import numpy as np +from enum import Enum + + +class ClusterCenter(BaseModel): + class Config: + arbitrary_types_allowed = True + + cluster_id: str = Field(..., description="An id") + children: list[Union[str, "ClusterCenter"]] = Field(..., description="Children") + repr: oechem.OEMol + height: int = Field(..., description="maximum number of layers above 0") + + @classmethod + def from_mol(cls, layer_id, mol: oechem.OEMol) -> "ClusterCenter": + return cls( + cluster_id=f"{0}_{layer_id}", + repr=mol, + children=[f"{layer_id}"], + height=0, + ) + + @classmethod + def from_clusters( + cls, height, layer_id, cluster1: "ClusterCenter", cluster2: "ClusterCenter" + ): + repr = get_mcs_mol(cluster1.repr, cluster2.repr) + return cls( + cluster_id=f"{height}_{layer_id}", + children=[cluster1, cluster2], + repr=repr, + height=height, + ) + + +class ClusterResults(BaseModel): + new: list[ClusterCenter] = Field(..., description="Newly formed clusters") + singles: list[ClusterCenter] = Field( + ..., description="Cluster centers which are out for this round" + ) + outliers: list[ClusterCenter] = Field( + ..., + description="Cluster centers further than the cutoff from any other molecule " + "and therefore should be ignored for the rest of the clustering", + ) + +class ClusterStatus(Enum): + unassigned = 0 + success = 1 + single = 2 + outlier = 3 + + +def get_clusters_from_mcs_matrix( + mtx: np.ndarray, + clusters, + cutoff, + height: int = Field(..., description="maximum number of layers above 0"), +) -> ClusterResults: + """ + Get all pairs for which the maximum is reciprocal and is greater than + """ + clusters = np.array(clusters) + print([cluster.cluster_id for cluster in clusters]) + + # set the diagonal to 0 so we don't match with ourself + np.fill_diagonal(mtx, 0) + status_array = np.array([ClusterStatus.unassigned]*len(clusters)) + print(mtx) + + pairs = [] + for i, cluster in enumerate(clusters): + + # skip if already assigned + if status_array[i] != ClusterStatus.unassigned: + continue + + # get largest mcs + mcs_array = mtx[i] + max_mcs = mcs_array.max() + + # if max mcs < cutoff, add to outliers + if max_mcs < cutoff: + status_array[i] = ClusterStatus.outlier + + # get all potential matches + potential_matches = np.where(mcs_array == max_mcs)[0] + print(i, potential_matches) + + # use to break if we find a match + fail_to_find = True + for j in potential_matches: + + # potential match can't have already been assigned + if status_array[j] != ClusterStatus.unassigned: + continue + + # get the max mcs of the potential match + mcs_array = mtx[j] + sweetheart_max_mcs = mcs_array.max() + + # for reasons unknown to me, the MCS isn't actually reciprocal + reciprocal_mcs = mtx[j, i] + + print(i, j, max_mcs, sweetheart_max_mcs, reciprocal_mcs) + + + # only match if the max mcs of the potential match is <= to our mcs + # with them + if max_mcs >= sweetheart_max_mcs or reciprocal_mcs >= sweetheart_max_mcs: + fail_to_find = False + break + + if fail_to_find: + status_array[i] = ClusterStatus.single + else: + pairs.append((i, j)) + status_array[i] = ClusterStatus.success + status_array[j] = ClusterStatus.success + print(status_array) + new = [ + ClusterCenter.from_clusters(height, i, clusters[j], clusters[k]) + for i, (j, k) in enumerate(pairs) + ] + singles = clusters[status_array == ClusterStatus.single].tolist() + outliers = clusters[status_array == ClusterStatus.outlier].tolist() + return ClusterResults( + new=new, + singles=singles, + outliers=outliers, + ) + + +def get_clusters_from_pairs(clusters, pairs): + return [ + ClusterCenter.from_clusters(i, clusters[j], clusters[k]) + for i, (j, k) in enumerate(pairs) + ] + + +def mcs_wrapper(clusters: list[ClusterCenter]): + mols = [cluster.repr for cluster in clusters] + return get_n_to_n_mcs(mols) + + +class HeirarchicalClustering(BaseModel): + """ + A class to run and process heirarchical clustering for molecules. + """ + + molecules: list[oechem.OEMol] = Field( + ..., description="A list of molecules to cluster" + ) + mol_ids: list[str] = Field(description="Molecule IDs") + + class Config: + arbitrary_types_allowed = True + + from pydantic import field_validator, model_validator + + @model_validator(mode="before") + def check_lengths_match(cls, values): + mol_ids = values["mol_ids"] + molecules = values["molecules"] + + if not mol_ids: + mol_ids = range(len(molecules)) + + if not len(mol_ids) == len(molecules): + raise ValueError( + f"Length of mol_ids ({len(mol_ids)}) does not match molecules ({len(molecules)}" + ) + return values + + @property + def num_mols(self): + return len(self.molecules) + + def cluster(self, max_iterations: int = 10, cutoff: int = 12): + + # Make initial clusters + clusters = [ + ClusterCenter.from_mol(mol_id, mol) + for mol_id, mol in zip(self.mol_ids, self.molecules) + ] + + # keep track of the molecule outliers + cluster_records = {} + + # main clustering loop + i = 0 + while i <= max_iterations: + i += 1 + # generate n x n matrix of MCS values + mcs_matrix = mcs_wrapper(clusters) + + # get new cluster centers + results = get_clusters_from_mcs_matrix( + mcs_matrix, clusters, cutoff=cutoff, height=i + ) + + # update clusters with the new cluster centers and the previously unmatched singles + clusters = results.new + results.singles + + cluster_records.update( + {cluster.cluster_id: cluster for cluster in results.outliers} + ) + if len(results.singles) == 0: + cluster_records.update( + {cluster.cluster_id: cluster for cluster in results.new} + ) + break + return cluster_records + + +class HierarchicalClusteringResults(BaseModel): + """ + A class to store the results of hierarchical clustering. + """ + + clusters: list[ClusterCenter] = Field(..., description="Cluster centers") + outliers: list[ClusterCenter] = Field( + ..., + description="Molecules different enough from the rest that they were excluded by the cutoff", + ) + clusterer: HeirarchicalClustering = Field(..., description="The clusterer used") + cutoff: int = Field(..., description="The cutoff used for clustering") + max_iterations: int = Field(..., description="The maximum number of iterations") diff --git a/harbor/descriptors/scaffolds.py b/harbor/descriptors/scaffolds.py new file mode 100644 index 0000000..e69de29 diff --git a/harbor/plotting/ligands.py b/harbor/plotting/ligands.py index b573221..0759d3f 100644 --- a/harbor/plotting/ligands.py +++ b/harbor/plotting/ligands.py @@ -45,7 +45,6 @@ def plot_aligned_ligands( oechem.OEExprOpts_Aromaticity | oechem.OEExprOpts_AtomicNumber | oechem.OEExprOpts_FormalCharge - | oechem.OEExprOpts_RingMember ) bondexpr = oechem.OEExprOpts_Aromaticity | oechem.OEExprOpts_BondOrder @@ -82,3 +81,129 @@ def plot_aligned_ligands( fitcell = grid.GetCell(row, col) oedepict.OERenderMolecule(fitcell, fitdisp) oedepict.OEWriteImage(filename, image) + + +def get_mcs_from_mcs_mol(mcs_mol: oechem.OEMol): + # Prep MCS + atomexpr = ( + oechem.OEExprOpts_Aromaticity + | oechem.OEExprOpts_AtomicNumber + | oechem.OEExprOpts_FormalCharge + | oechem.OEExprOpts_RingMember + ) + bondexpr = oechem.OEExprOpts_Aromaticity | oechem.OEExprOpts_BondOrder + + # create maximum common substructure object + pattern_query = oechem.OEQMol(mcs_mol) + pattern_query.BuildExpressions(atomexpr, bondexpr) + mcss = oechem.OEMCSSearch(pattern_query) + mcss.SetMCSFunc(oechem.OEMCSMaxAtoms()) + return mcss + + +def get_n_rows_and_cols(n_mols): + return int(np.round(np.sqrt(n_mols))), int(np.ceil(np.sqrt(n_mols))) + + +def get_row_col(i, rows, cols, zero_indexed=True): + row = i // cols + (0 if zero_indexed else 1) + col = i % cols + (0 if zero_indexed else 1) + return int(row), int(col) + + +def plot_ligands_with_mcs( + filename: str, + mcs_mol: oechem.OEMol = None, + mols=list[oechem.OEMol], + max_width: int = 4, + quantum_width=150, + quantum_height=200, + reference="smallest", +): + # count n ligands + the mcs_mol + n_ligands = len(mols) # + 1 + print(f"{n_ligands} molecules to plot") + print([mol.GetTitle() for mol in mols]) + + mol_array = np.array(mols) + n_atoms = np.array([mol.NumAtoms() for mol in mols]) + print(n_atoms) + + if reference == "smallest": + order = np.argsort(n_atoms) + mol_array = mol_array[order] + n_atoms = n_atoms[order] + + smallest_sort = np.argmin(n_atoms) + refmol = mol_array[smallest_sort] + mols = np.delete(mol_array, smallest_sort) + elif reference == "largest": + order = np.argsort(-n_atoms) + mol_array = mol_array[order] + n_atoms = n_atoms[order] + + largest_sort = np.argmax(n_atoms) + refmol = mol_array[largest_sort] + mols = np.delete(mol_array, largest_sort) + elif reference == "mcs_mol" and mcs_mol is not None: + order = np.argsort(n_atoms) + mol_array = mol_array[order] + n_atoms = n_atoms[order] + + mols = mol_array + refmol = mcs_mol + n_ligands += 1 + else: + raise NotImplementedError + + # Prepare image + rows, cols = get_n_rows_and_cols(n_ligands) + + print(f"Generating a figure with {rows} rows and {cols} columns") + image = oedepict.OEImage(quantum_width * cols, quantum_height * rows) + grid = oedepict.OEImageGrid(image, rows, cols) + opts = oedepict.OE2DMolDisplayOptions( + grid.GetCellWidth(), grid.GetCellHeight(), oedepict.OEScale_AutoScale + ) + opts.SetTitleLocation(oedepict.OETitleLocation_Bottom) + opts.SetHydrogenStyle(oedepict.OEHydrogenStyle_Hidden) + + refscale = oedepict.OEGetMoleculeScale(refmol, opts) + + oedepict.OEPrepareDepiction(refmol) + + mcss = get_mcs_from_mcs_mol(refmol) + oedepict.OEPrepareAlignedDepiction(refmol, mcss) + + opts.SetScale(refscale) + refdisp = oedepict.OE2DMolDisplay(refmol, opts) + refcell = grid.GetCell(1, 1) + + oedepict.OERenderMolecule(refcell, refdisp) + + print([mol.GetTitle() for mol in mols]) + for i, fitmol in enumerate(mols): + i += 1 + row, col = get_row_col(i, rows, cols, zero_indexed=False) + print(row, col) + + alignres = oedepict.OEPrepareAlignedDepiction(fitmol, mcss) + + if not alignres.IsValid(): + oedepict.OEPrepareDepiction(fitmol) + + fitdisp = oedepict.OE2DMolDisplay(fitmol, opts) + if alignres.IsValid(): + fitabset = oechem.OEAtomBondSet( + alignres.GetTargetAtoms(), alignres.GetTargetBonds() + ) + oedepict.OEAddHighlighting( + fitdisp, + oechem.OEBlueTint, + oedepict.OEHighlightStyle_BallAndStick, + fitabset, + ) + fitcell = grid.GetCell(row, col) + oedepict.OERenderMolecule(fitcell, fitdisp) + + oedepict.OEWriteImage(filename, image) diff --git a/harbor/similarity/mcss.py b/harbor/similarity/mcss.py index 62e6e7a..896540b 100644 --- a/harbor/similarity/mcss.py +++ b/harbor/similarity/mcss.py @@ -15,6 +15,7 @@ def get_n_to_n_mcs(refmols: list[oechem.OEMol], querymols: list[oechem.OEMol] = oechem.OEExprOpts_Aromaticity | oechem.OEExprOpts_AtomicNumber | oechem.OEExprOpts_FormalCharge + | oechem.OEExprOpts_RingMember ) bondexpr = oechem.OEExprOpts_Aromaticity | oechem.OEExprOpts_BondOrder @@ -48,6 +49,7 @@ def get_mcs_substructure(refmol: oechem.OEMol, querymol: oechem.OEMol): oechem.OEExprOpts_Aromaticity | oechem.OEExprOpts_AtomicNumber | oechem.OEExprOpts_FormalCharge + | oechem.OEExprOpts_RingMember ) bondexpr = oechem.OEExprOpts_Aromaticity | oechem.OEExprOpts_BondOrder @@ -60,3 +62,48 @@ def get_mcs_substructure(refmol: oechem.OEMol, querymol: oechem.OEMol): core_fragment = oechem.OEMol() oechem.OESubsetMol(core_fragment, mcs) return core_fragment + + +def get_mcs_mol(mol1: oechem.OEMol, mol2: oechem.OEMol): + # Set atom and bond expressions + atomexpr = ( + oechem.OEExprOpts_Aromaticity + | oechem.OEExprOpts_AtomicNumber + | oechem.OEExprOpts_FormalCharge + | oechem.OEExprOpts_RingMember + ) + bondexpr = oechem.OEExprOpts_Aromaticity | oechem.OEExprOpts_BondOrder + + # Set up the search pattern and MCS objects + pattern_query = oechem.OEQMol(mol1) + pattern_query.BuildExpressions(atomexpr, bondexpr) + mcss = oechem.OEMCSSearch(pattern_query) + mcss.SetMCSFunc(oechem.OEMCSMaxAtomsCompleteCycles()) + try: + new_mcs = next(iter(mcss.Match(mol2, True))) + core_fragment = oechem.OEMol() + if not oechem.OESubsetMol(core_fragment, mol2, new_mcs): + raise RuntimeError( + f"Failed to generate mcs for {mol1.GetTitle()} & {mol2.GetTitle()}" + ) + except StopIteration: + raise RuntimeError + return core_fragment + + +def get_mcs_from_mcs_mol(mcs_mol: oechem.OEMol): + # Prep MCS + atomexpr = ( + oechem.OEExprOpts_Aromaticity + | oechem.OEExprOpts_AtomicNumber + | oechem.OEExprOpts_FormalCharge + | oechem.OEExprOpts_RingMember + ) + bondexpr = oechem.OEExprOpts_Aromaticity | oechem.OEExprOpts_BondOrder + + # create maximum common substructure object + pattern_query = oechem.OEQMol(mcs_mol) + pattern_query.BuildExpressions(atomexpr, bondexpr) + mcss = oechem.OEMCSSearch(pattern_query) + mcss.SetMCSFunc(oechem.OEMCSMaxAtoms()) + return mcss