From 57077d9e57773a0774ccfa944d3ea3832f0d70bf Mon Sep 17 00:00:00 2001 From: "Fox Ramos, A.E., Le Pogam, P., Fox Alcover, C. et al" Date: Sun, 13 Oct 2024 11:10:20 +0000 Subject: [PATCH] added dataset dataset_60 --- raw_data/draft_01362/draft_01362_gradient.tsv | 3 + raw_data/draft_01362/draft_01362_info.tsv | 2 + .../draft_01362/draft_01362_metadata.yaml | 30 ++++ raw_data/draft_01362/draft_01362_rtdata.tsv | 170 ++++++++++++++++++ 4 files changed, 205 insertions(+) create mode 100644 raw_data/draft_01362/draft_01362_gradient.tsv create mode 100644 raw_data/draft_01362/draft_01362_info.tsv create mode 100644 raw_data/draft_01362/draft_01362_metadata.yaml create mode 100644 raw_data/draft_01362/draft_01362_rtdata.tsv diff --git a/raw_data/draft_01362/draft_01362_gradient.tsv b/raw_data/draft_01362/draft_01362_gradient.tsv new file mode 100644 index 000000000..ba53af6b3 --- /dev/null +++ b/raw_data/draft_01362/draft_01362_gradient.tsv @@ -0,0 +1,3 @@ +t [min] flow rate [ml/min] A [%] B [%] +0 0.25 95 5 +30 0.25 0 100 diff --git a/raw_data/draft_01362/draft_01362_info.tsv b/raw_data/draft_01362/draft_01362_info.tsv new file mode 100644 index 000000000..228dd08fd --- /dev/null +++ b/raw_data/draft_01362/draft_01362_info.tsv @@ -0,0 +1,2 @@ +id url source comment authors name missing information mail +draft_01362 10.1038/s41597-019-0028-3 Fox Ramos, A.E., Le Pogam, P., Fox Alcover, C. et al dataset_60 Submitted by Fangyuan Sun. diff --git a/raw_data/draft_01362/draft_01362_metadata.yaml b/raw_data/draft_01362/draft_01362_metadata.yaml new file mode 100644 index 000000000..a80ada260 --- /dev/null +++ b/raw_data/draft_01362/draft_01362_metadata.yaml @@ -0,0 +1,30 @@ +column: + name: Waters SunFire C18 + id: 2.1 + temperature: 25 + flowrate: 0.25 + usp.code: L1 + length: 150 + particle.size: '3.5' +eluent: + A: + h2o: + value: 100 + unit: '%' + meoh: + value: 0 + unit: '%' + formic: + value: 0.1 + unit: '%' + B: + h2o: + value: 0 + unit: '%' + meoh: + value: 100 + unit: '%' + formic: + value: 0 + unit: '%' +id: draft_01362 diff --git a/raw_data/draft_01362/draft_01362_rtdata.tsv b/raw_data/draft_01362/draft_01362_rtdata.tsv new file mode 100644 index 000000000..60a3e1a70 --- /dev/null +++ b/raw_data/draft_01362/draft_01362_rtdata.tsv @@ -0,0 +1,170 @@ +rt comment id pubchem.cid pubchem.smiles.isomeric +8.71 draft_01362_00001 134716699 C=C[C@H]1CN2CCC3(C=4C=CC(=C([C@H]5CCCN5C)C4N=C3O)O)[C@@]2(C[C@@]1(C[C@]6(C7=C(CCN6C)C8=CC=CC=C8N7)[H])[H])[H] +9.26 draft_01362_00002 441985 CC=C1C[N@]2CC[C@@H]1C(=C)c1[nH]c3ccccc3c1C2 +9.59 draft_01362_00003 200735 OC[C@@H]1[C@@]2(N(C=3C(C42[C@]5(N(CC4)CC([C@@]1(C5)[H])=C/C)[H])=CC=CC3)C(=O)C)[H] +9.62 draft_01362_00004 160466 C1=CC=C2C(=C1)[C@]34CCN5CC6=CCO[C@H]([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2)[H])[H])O +9.75 draft_01362_00005 5462429 CN1C[C@@]2(C=C)C3C[C@H]4OC[C@@H]3[C@@H]1[C@@H]2[C@@]41C(=O)Nc2ccccc12 +10.05 draft_01362_00006 20830956 O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)CC([C@](C5)([C@]3([C@@H](C1)O)[H])[H])=CCO)[H])C=6C2=CC=CC6)[H] +10.05 draft_01362_00007 21680052 C=1C(=C(C=C2C1[C@@]34[C@@]5([C@@]6([C@](CC(N25)=O)(OC[C@@H]7[C@]([C@@]6(CC3=O)[H])(O7)CN(CC4)C)[H])[H])[H])OC)OC +10.2 draft_01362_00008 157739 C[C@]1(C2=CN=CC=C2C[C@]3(C4=C(CC[N@+]13C)C5=CC=CC=C5N4)[H])[H] +10.35 draft_01362_00009 134716656 C=CC1C2C[C@]3([C@@]45C(C6=CC=CC=C6N4)[C@@](CN3)(O[C@@](C25C(=O)OC)(O[C@]1(O[C@@H]7[C@H]([C@@H]([C@H]([C@H](CO)O7)O)O)O)[H])[H])[H])[H] +10.36 draft_01362_00010 442095 [H][C@@]12C[C@]3([H])N(CC[C@@]33c4ccccc4N[C@@]3([H])[C@H]1CO)C[C@H]2CC +10.85 draft_01362_00011 10991442 O[C@H]([C@@]1(CN2CC[C@@]34C5=CC=CC=C5NC4=C([C@]1(C[C@@H]32)[H])C(=O)OC)[H])C +10.88 draft_01362_00012 134716669 C[C@@]1(C2=CN=CC=C2C[C@]3(C4=C(CC[N@+]13C)C5=CC=CC=C5N4)[H])[H] +11 draft_01362_00013 441071 [H][C@@]12CC(=O)N3c4ccccc4[C@]45CCN6CC(=CCO1)[C@]([H])(C[C@@]46[H])[C@]2([H])[C@]35[H] +11.11 draft_01362_00014 441976 [H][C@@]12C[C@]3([H])N(CC[C@]33C(Nc4ccccc34)=C1C(=O)OC)CC2=CC +11.29 draft_01362_00015 21586665 C/C=C1/C[N@+]2(C)CC[C@@]34C5=CC=CC=C5NC4=C(C=O)[C@]1(C[C@@]32[H])[H] +11.65 draft_01362_00016 134716639 C/C=C1/CN2CCC=3C=4C=C(C=CC4NC3C2CC1CCO)O +11.7 draft_01362_00017 21589082 C=C[C@]12C=CCN3CC[C@@]4(C5=CC=CC=C5N=C([C@@]4(C1)[H])O)[C@]23[H] +11.85 draft_01362_00018 134716697 C[C@@H]1[C@@]2(CN3CC[C@@]45C6=CC=CC=C6N(C(CO)=O)[C@]5([C@](CO1)([C@]2(C[C@@]43O)[H])[H])[H])[H] +11.9 draft_01362_00019 99108 CCC1CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C +11.94 draft_01362_00020 182369 C=C[C@]1(CN2CC[C@]3(C=4C=CC(=CC4N=C3O)O)[C@@]2(C[C@@]1(C[C@]5(C6=C(CCN5C)C7=CC=CC=C7N6)[H])[H])[H])[H] +12.01 draft_01362_00021 134716704 C/C=C1/CN2[C@]3(C[C@@]1(C4([C@@]2(CC5(C6=CC=CC=C6N(C)[C@]35[H])[C@@H]4O)[H])C(=O)OC)[H])[H] +12.06 draft_01362_00022 5358759 C/C=C/1\CN(CCC23C4C(C1CC2=O)COC(C(=O)N4C5=CC=CC=C35)O)C +12.14 draft_01362_00023 91844650 O=C1N2[C@@]3([C@@]4([C@]5(N(CC4)CC([C@](C5)(C3=CC1)[H])=CCO)[H])C=6C2=CC=CC6)[H] +12.55 draft_01362_00024 197123 OC[C@H]1[C@@]2(N(C=3C(C42[C@]5(N(CC4)CC([C@@]1(C5)[H])=C/C)[H])=CC=CC3)C(=O)C)[H] +12.55 draft_01362_00025 6100671 CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O)C6=CC=CC=C6N4C +12.57 draft_01362_00026 16058537 C/C=C1/CN2CC[C@]34C5=CC=CC=C5N=C4[C@@]2(C[C@@]1(C3(COC(C)=O)C(=O)OC)[H])[H] +12.58 draft_01362_00027 6712640 C=C[C@]1(CN2CCC=3C=4C=CC(=C([C@]5(CCCN5C)[H])C4NC3[C@@]2(C[C@@]1(C[C@]6(C7=C(CCN6C)C8=CC=CC=C8N7)[H])[H])[H])O)[H] +12.62 draft_01362_00028 134716651 C/C=C1/CN(C)[C@]2(CC=3C4=CC=CC=C4NC3[C@](C[C@]1(C2C(=O)OC)[H])(C=5C=CC=6C(CCN)=CNC6C5)[H])[H] +12.95 draft_01362_00029 442021 COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC +12.95 draft_01362_00030 134716693 C/C=C1/CN2C3C[C@@]1(C(CO)([C@@]2(CC=4C5=CC=CC=C5NC43)[H])C(=O)OC)[H] +12.98 draft_01362_00031 13376719 CC[C@@]12C=CCN3CCC=4C5=CC=CC=C5N(C4[C@]13[H])[C@](C2)(C(=O)OC)O +13.05 draft_01362_00032 12314414 [C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=C(C(=C6)OC)OC)=O)[H])[H])[H])[H] +13.15 draft_01362_00033 73073 [H][C@]12C[n+]3ccc4c([n-]c5ccccc45)c3C[C@]1([H])C(=CO[C@H]2C)C(=O)OC +13.16 draft_01362_00034 6712642 C=C[C@]1(CN2CCC=3C=4C=CC(=C([C@@]5(CCCN5C)[H])C4NC3[C@@]2(C[C@@]1(C[C@]6(C7=C(CCN6C)C8=CC=CC=C8N7)[H])[H])[H])O)[H] +13.27 draft_01362_00035 21723446 C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=CC6)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])O +13.33 draft_01362_00036 134716641 C=C[C@]1(CN2CCC=3C=4C=CC(=CC4NC3[C@@]2(C[C@@]1(C[C@@]5(C6=C(CCN5C)C7=CC=CC=C7N6)[H])[H])[H])O)[H] +13.39 draft_01362_00037 101595 CN1CC[C@@]23[C@@H]4[C@@H]5[C@H](CC(=O)N4c4c2cccc4O)OCC=C(C1)[C@@H]5CC3=O +13.4 draft_01362_00038 11953926 C/C=C\1/C[N@@+]2(CC[C@@]34[C@@]2([C@H](C[C@@H]1C3(CO)C(=O)OC)O)NC5=CC=CC=C45)C +13.4 draft_01362_00039 134716665 C/C=C1/C[N+]2(CC[C@@]34CC=5C=C6C(=CC5O[C@@]74[C@@]2(C[C@@]1([C@@](C(=O)OC)(N7C8=CC=CC=C83)[H])[H])[H])N[C@]9%10CC[C@@]%11(CC)CCC[N@+]%10(CC[C@@]69O)C%11)[O-] +13.4 draft_01362_00040 134716684 C/C=C1/CN[C@]2(CC=3C4=CC=CC=C4NC3C(CC1[C@H]2C(=O)OC)=O)[H] +13.46 draft_01362_00041 99719921 C[C@@]1([C@]23C=CCN4CC[C@@]5(C6=CC=CC=C6N[C@]15[C@@](C2)(C(=O)OC)[H])[C@]34[H])[H] +13.52 draft_01362_00042 9977936 C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@H]1C4(COC(=O)C)C(=O)OC +13.57 draft_01362_00043 442108 CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCc1c3[nH]c2ccc(OC)cc12 +13.6 draft_01362_00044 134716640 C=C[C@]1(CN2CCC=3C=4C=C(C=CC4NC3[C@@]2(C[C@@]1(C[C@@]5(C6=C(CCN5C)C7=CC=CC=C7N6)[H])[H])[H])O)[H] +13.63 draft_01362_00045 251562 [H][C@]12N(CCC3=C1NC4=C3C=CC=C4)C[C@]5([C@](C2)([C@@H](C(OC)=O)[C@@H](O)CC5)[H])[H] +13.64 draft_01362_00046 3083907 [C@@]123[C@@]4([C@]5([C@@](CC1=O)(C(CN(CC2)C)=CCO[C@]5(CC(N4C6=C3C=CC=C6)=O)[H])[H])[H])[H] +13.66 draft_01362_00047 22217443 C=C[C@]1(CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(CCO)[H])[H])[H] +13.69 draft_01362_00048 441074 [H][C@@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@@H](O)c1ccnc2ccc(OC)cc12 +13.7 draft_01362_00049 134716702 CC[C@]1(C2CCN3CC[C@]4(C5=CC=CC=C5NC4=C2C(=O)OC)[C@@]13[H])[H] +13.8 draft_01362_00050 120716 [H][C@]12CC[C@H](O)[C@H](C(=O)OC)[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2 +13.83 draft_01362_00051 71594126 CC[C@@H]1CN2CC[C@@]34C2CC1[C@H]5C3N(C(OC5)C6[C@@H]\7CC8C9=C(CC6N8C/C7=C/C)C1=CC=CC=C1N9)C1=CC=CC=C41 +13.83 draft_01362_00052 134716664 C/C=C1/CN2CC[C@@]34C5=CC=CC=C5N6[C@@]([C@]1(C[C@]2([C@@]36OC=7C=C8C(=CC7C4=O)[C@@]9(CC[N@+]%10%11CCC[C@](CC)(CC[C@@]9%10N8)C%11)O)[H])[H])(C(=O)OC)[H] +14.05 draft_01362_00053 11044739 CC[C@@]1(CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(CCO)[H])[H])[H] +14.08 draft_01362_00054 101288372 COC=1C=CC=2C=3CCN4C[C@@]5(CC[C@@]([C@@]([C@]5(C[C@]4(C3NC2C1)[H])[H])(C(=O)OC)[H])(O)[H])[H] +14.23 draft_01362_00055 134716675 C=C[C@@](CO)([C@]1(CC[N@@+]2(C)CCC=3C4=CC=CC=C4NC3[C@@]2(C1)[H])[H])[H] +14.24 draft_01362_00056 134716660 C/C=C1/CN(C)[C@@]2(C(=C)[C@]1(CC(C3=C2C4=CC=CC=C4N3)=O)[H])[H] +14.25 draft_01362_00057 92766 COC(=O)[C@@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O +14.25 draft_01362_00058 134716706 C/C=C1/CN2C3C[C@@]1(C(CO)([C@@]2(CC=4C5=CC=CC=C5N(C)C43)[H])C(=O)OC)[H] +14.26 draft_01362_00059 11759947 C/C=C/1CN(C)C[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]12[H])=O)C(=O)OC +14.3 draft_01362_00060 441978 COC(=O)C12CO[C@]34[C@@H]5C[C@@H]1C(CN5CC[C@]23c1cc(O)ccc1N4C)=C/C +14.35 draft_01362_00061 6441095 C/C=C1/CN(C)C[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]12[H])=O)[H] +14.36 draft_01362_00062 10933868 CCC=1C=CC2=C3C(CCN2C1)=C4C=CC=CC4=N3 +14.42 draft_01362_00063 442097 [H][C@@]1(CC)CN2CC[C@@]34c5ccccc5N5[C@@]([H])(OC[C@@]([H])([C@@]1([H])C[C@]23[H])[C@@]45[H])[C@]([H])(C(=O)OC)[C@@]1([H])C[C@]2([H])N(CCc3c2[nH]c2ccccc32)CC1=CC +14.43 draft_01362_00064 12304047 CC[C@@]1(CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(CC=O)[H])[H])[H] +14.53 draft_01362_00065 101630635 CCC1CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(CC=5C6=C(C=CN5)C7=CC=CC=C7N6)[H])[H] +14.62 draft_01362_00066 101603155 C/C=C/1\CN2[C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)O[C@H]2C5)(CO)C(=O)OC +14.66 draft_01362_00067 134716663 C/C=C1/CN2CC[C@@]34CC=5C=C6C=7CCN8CCC[C@](CC)(CCC7NC6=CC5O[C@@]94[C@]2(C[C@]1([C@@](C(=O)OC)(N9C%10=CC=CC=C%103)[H])[H])[H])C8 +14.71 draft_01362_00068 11266327 CC=C1CN2[C@H]3Cc4c([nH]c5ccccc45)[C@@H]2C[C@@H]1[C@H]3C=O +14.73 draft_01362_00069 45268651 CC[C@@H]1CN(C)[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]1([C@H]2C(=O)OC)[H])=O)[H] +14.74 draft_01362_00070 14821383 CC[C@]1(CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(C[C@]5(C6=C(CCN5C)C7=CC=CC=C7N6)[H])[H])[H])[H] +14.8 draft_01362_00071 442121 CN1CCc2c([nH]c3ccccc23)[C@@H]1C[C@H]1C[C@@H]2N(CCc3c2[nH]c2ccccc32)C[C@@H]1C=C +14.82 draft_01362_00072 134716652 C/C=C1/C[N+]2(C)CCC=3C4=CC=CC=C4N5C(CO)[C@]1(C[C@]2(C35)[H])[H] +14.82 draft_01362_00073 134716683 CC[C@]1(C[C@@]23CC4([C@]5(CCN4[C@@H]21)C6=CC=CC=C6NC5=C3C(=O)OC)[H])O +14.9 draft_01362_00074 134716668 C[C@@H]([C@@]1(C[C@]2(C[C@]3(C4=C(CCN(C2)[C@@]13[H])C=5C=C(C=CC5N4)OC)[H])[H])[H])O +14.91 draft_01362_00075 134716694 C/C=C1/CN2C3C[C@@]1(C4([C@@]2(C[C@]5(C6=CC=CC=C6N[C@@]35[H])[C@@H]4O)[H])C(=O)OC)[H] +14.99 draft_01362_00076 161765 CC[C@@]1(CN(C)C[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]12[H])=O)C(=O)OC)[H] +15.01 draft_01362_00077 134716692 C/C=C1/CN2CC[C@]34CN5C6=C(C=CC=C6[C@]74[C@@]2(C[C@@]1([C@@](C(=O)OC)(N7C8=CC=CC=C83)[H])[H])[H])[C@@]9%10CCN%11CCC[C@@]%12(CC[C@@]95[C@@]%12(C)[H])[C@@]%10%11[H] +15.05 draft_01362_00078 92990 CC[C@]12CCC[N@@](C1)CCc1c(CC2)[nH]c2ccccc12 +15.06 draft_01362_00079 134716686 COC([C@@H]1C[C@@]23CCCN4C(CC5(C6=CC=CC=C6N(C)[C@]15CC2)[C@]34[H])=O)=O +15.07 draft_01362_00080 137628524 CC[C@H]1C[C@H]2CC3([C@H]1N(C2O)CCC4=C3NC5=C4C=CC(=C5[C@@H]6C[C@H]7[C@@H](CN([C@H](C7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)OC)[C-]=[O+]OC +15.2 draft_01362_00081 8969 COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O +15.2 draft_01362_00082 49863629 C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@@H]5[C@@H]3N(C=C([C@H]5O)[C@H]\6CC7=[N+](C/C6=C/C)C=CC8=C7NC9=CC=CC=C89)C1=CC=CC=C41 +15.28 draft_01362_00083 442117 CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCc1c3[nH]c2cc(ccc12)[C@H]1C[C@@H]2C([C@@H](Cc3c1[nH]c1ccccc31)N(C)CC2=CC)C(=O)OC +15.32 draft_01362_00084 189778 CC=C1CN2CCC34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N(C6=CC=CC=C46)C(=O)C(=C5)C7CC89[C@H]1N7CC(=CC)[C@H](C1)[C@H]1[C@@H]8N(C(=O)C=C1)C1=CC=CC=C91 +15.32 draft_01362_00085 5281415 C/C=C\1/CN([C@@H]2CC3=C(C(=O)C[C@@H]1C2C(=O)OC)NC4=CC=CC=C34)C +15.34 draft_01362_00086 100217 [H][C@@]12C[C@H]3C[C@H](CC)[C@]1([H])N(CCc1c2[nH]c2ccccc12)C3 +15.35 draft_01362_00087 11764857 C/C=C\1/CN2[C@H]3C[C@@H]1C4=CCC(=O)N5[C@@H]4[C@]3(C[C@@H]2C6=C[C@H]7[C@H]\8C[C@H]9[C@@]1([C@H]7N(C6=O)C2=CC=CC=C21)CCN9C/C8=C/CO)C1=CC=CC=C15 +15.35 draft_01362_00088 134716653 C/C=C1/C2CC[N@+]3(CC[C@]4(C5=CC=CC=C5NC4=C2C(=O)OC)[C@@]13[H])[O-] +15.48 draft_01362_00089 134716676 C/C=C1/C[N+]2(C)CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(CC=5C6=C(C=CN5)C7=CC=CC=C7N6)[H])[H] +15.55 draft_01362_00090 10372073 C/C=C\1/CN2[C@H]3C[C@@H]1C4=CCC(=O)N5[C@@H]4[C@]3(C[C@@H]2[C@H]6[C@H]7[C@@H]8[C@H]9C[C@H]1[C@@]2([C@H]8N(C6=O)C3=CC=CC=C32)CCN1CC9=CCO7)C1=CC=CC=C15 +15.64 draft_01362_00091 134716681 C/C=C1/C[N+]2(C)[C@]3(CC=4C5=CC=CC=C5NC4[C@@]2(C[C@@]1(C3C(=O)[O-])[H])[H])[H] +15.75 draft_01362_00092 442037 COC(=O)C1=CO[C@@H](C)[C@@H]2CN3CC[C@@]4([C@@H]3C[C@H]12)C(=O)Nc1cc(OC)c(OC)cc41 +15.76 draft_01362_00093 134716679 C/C=C1/CN2[C@]3(C[C@@]1(C4([C@@]2(CC5(C=6C=C(C=CC6N(C)[C@]35[H])O)[C@@]4(OC(C7=CC(=C(C(=C7)OC)OC)OC)=O)[H])[H])C(=O)OC)[H])[H] +15.81 draft_01362_00094 132576378? CC[C@@]1(CN2CC[C@@]34C5=CC=CC=C5N6[C@]4([C@@](CO[C@]6([C@@]([C@]/7(CC=8C9=C(C=C[N+]8CC7=CC)C=%10C=CC=CC%10N9)[H])(C(=O)OC)[H])[H])([C@]1(C[C@@]32[H])[H])[H])[H])[H] +15.89 draft_01362_00095 441080 [H][C@@]12C[C@H]3[C@H](CC)[C@@H](O)N1[C@H]1C[C@@]4([C@H](O)C31)c1ccccc1N(C)[C@@]24[H] +15.95 draft_01362_00096 134716657 C[C@H]1[C@@H]2CN(C)CC[C@@]34C5=CC=CC=C5N[C@]4([C@](CO1)([C@]2(CC3=O)[H])[H])[H] +15.99 draft_01362_00097 134716655 CC[C@@]12CC[C@@]34[C@@](CCN(C[C@@]5([C@]1(O5)[H])[H])[C@@]23[H])(C=6C=C(C=CC6N4)[C@]7([C@@]8([C@]([C@@]9(CC)CC(=C%10[C@]%11(CCN7[C@@]9%11[H])C%12=CC=CC=C%12N%10)C(=O)OC)(O8)[H])[H])[H])[H] +16 draft_01362_00098 76323084 C/C=C/1\CN(CC[C@]23[C@@H]4[C@@H]([C@H]1CC2=O)CO[C@@H](C(=O)N4C5=CC=CC=C35)OC)C +16.03 draft_01362_00099 5471853? C/C=C\1/CN2CC[C@@]34[C@@H]2C[C@@H]1[C@H]5[C@@H]3N(C6=CC=CC=C46)C(=O)C(=C5)[C@H]7C[C@@]89[C@H]1N7C/C(=C/C)/[C@H](C1)C1=CCC(=O)N([C@@H]18)C1=CC=CC=C91 +16.07 draft_01362_00100 11969719 C/C=C(/C=O)[C@@]1(CC2C3=C(CCN2C)C4=CC=CC=C4N3[C@](C1)(O)[H])[H] +16.11 draft_01362_00101 363275 CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@](C2)([C@@H]13)C(=O)OC +16.12 draft_01362_00102 73532 COC=1C=CC=2C=3CCN4C[C@]5(C[C@H]([C@@H]([C@H]([C@]5(C[C@@]4(C3NC2C1)[H])[H])C(=O)OC)OC)O)[H] +16.17 draft_01362_00103 11404482 C/C=C1/CN2[C@]3(CC=4C5=CC=CC=C5NC4[C@@]2(C[C@@]1([C@H]3C(=O)OC)[H])[H])[H] +16.27 draft_01362_00104 134716672 CC[C@]1(CN2CC[C@@]34C5=CC=CC=C5N6C[C@@]7(C[C@@]8(C[C@](CC)(N9CC[C@@]%10(C%11=CC=CC=C%11N=C7%10)C89)[H])[H])CC([C@]1(CC32)[H])=C46)[H] +16.28 draft_01362_00105 5462428 O1[C@H]2[C@]3(C(N(OC)C=4C=C(OC)C=CC34)=O)C[C@]5([C@@](C1)([C@H]([C@H](N5)CC)C2)[H])[H] +16.28 draft_01362_00106 134716646 CC[C@@]1(C[C@@]2(C[C@@]3(C4=C(CCN(C2)[C@]13[H])C5=CC(=C(C=C5N4)OC)[C@]6(C[C@]7([C@H](CC)CN(C)[C@@](CC=8C9=CC=CC=C9NC86)(C7C(=O)OC)[H])[H])O)C(=O)OC)[H])[H] +16.3 draft_01362_00107 134716654 CC[C@]1(C[C@]2(C[C@]3(C4=C(CCN(C2)C13)C5=CC(=C(C=C5N4)OC)OC)C(=O)OC)[H])[H] +16.3 draft_01362_00108 134716677 C/C=C1/CN(C)[C@]2(CC=3C4=CC=CC=C4N(C)C3C(CC1C2C(=O)OC)=O)[H] +16.33 draft_01362_00109 134716698 C/C=C1/CN2[C@](C[C@@]34C5=CC=CC=C5N6C(C=CC([C@]1(C[C@@]32[H])[H])[C@@]46[H])=O)([C@]7([C@]8([C@@]9([C@]%10(C[C@]%11([C@@]%12(CCN%11CC%10=CCO8)C%13=CC=CC=C%13N([C@@]9%12[H])C7=O)[H])[H])[H])[H])[H])[H] +16.43 draft_01362_00110 442114 [H][C@@]1(C[C@]2([H])N(CC[C@]22C(=O)Nc3ccccc23)C[C@@H]1CC)C(=C/OC)C(=O)OC +16.49 draft_01362_00111 10384401 C/C=C1/CN2CC[C@@]3(C4=CC=CC=C4N5C=C([C@]1(C[C@]2([C@]35O)[H])[H])C(=O)OC)O +16.6 draft_01362_00112 14634684 CC[C@]1(CN2CCC=3C4=CC(=C(C=C4NC3[C@@]2(C[C@@]1(CCO)[H])[H])OC)OC)[H] +16.62 draft_01362_00113 215338 CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1ccccc21 +16.64 draft_01362_00114 10433813 C/C=C\1/CN2CCC3=C([C@@H]2C[C@@H]1CC4=NC=CC5=C4NC6=C5C=C(C=C6)O)NC7=CC=CC=C37 +16.68 draft_01362_00115 94151 C=C[C@]1(CN2CC[C@]1(C[C@]2(C3=C(CCO)C4=CC=CC=C4N3)[H])[H])[H] +16.7 draft_01362_00116 3037997 C=C[C@]1(CN2CCC=3C4=CC=CC=C4NC3[C@@]2(C[C@@]1(/C(=C(OC)/[H])/C(=O)OC)[H])[H])[H] +16.7 draft_01362_00117 134716674 CC[C@]12C=CCN3CC[C@@]4(C5=CC([C@]6(C=C[C@@]7(CC)CC(=C8[C@]9(CCN6[C@@]79[H])C=%10C=CC=C(C%10N8)O)C(=O)OC)[H])=C(C=C5NC4=C(C1)C(=O)OC)O)[C@]23[H] +16.74 draft_01362_00118 134716643 C/C=C1/C[N+]=2C=CC=3C=4C=CC=CC4NC3C2CC1CCO +16.74 draft_01362_00119 134716650 C/C=C1/CN2[C@]3(C[C@@]1(C(CO)(C(=O)OC)[C@@]45C[C@@]2(O[C@@]34NC6=CC=CC=C65)[H])[H])[H] +16.76 draft_01362_00120 12303796 C1[C@@]2(N3CC[C@@]42[C@]5(N(C=6C4=CC=C(C6)OC)C(C[C@]7([C@@]5([C@@]1(C(=CCO7)C3)[H])[H])[H])=O)[H])[H] +16.76 draft_01362_00121 102004769 CC[C@]1(C[C@@]2(CC3(C4=C(CCN(C2)[C@@]13[H])C=5C=C(C=CC5N4)OC)C(=O)OC)[H])[H] +16.78 draft_01362_00122 201935 [H][C@@]1(C[C@]2([H])N(CCc3c2[nH]c2ccccc32)C[C@H]1CC)C(=C/OC)C(=O)OC +16.85 draft_01362_00123 73489 CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@](C2)([C@H]13)C(=O)OC +16.9 draft_01362_00124 134716658 C/C=C/1\CN2CC[C@@]34C2(CC[C@@H]1[C@H]3C(=O)OC)N(C5=C4C=C(C(=C5)C6=CC7=C(C=C6OC)N([C@@H]8[C@@]79CCN1C8C[C@H]([C@@H]9C(=O)OC)/C(=C\C)/C1)C)OC)C +16.96 draft_01362_00125 161336 [H][C@@]1(C[C@H]2[C@@H](C=C)[C@@H](OC=C2C(=O)OC)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)NCCc2c1[nH]c1ccccc21 +17.02 draft_01362_00126 67228 C(OC)(=O)C=1[C@]2(C[C@@]3(C4=C(C5=C(N4)C=C(C(=C5)OC)OC)CCN3C[C@]2([C@@H](OC1)C)[H])[H])[H] +17.16 draft_01362_00127 134716688 COC([C@@H]1C[C@@]23CCC[N+]4(CCC5(C6=CC=CC=C6N(C(=O)OC)[C@]15CC2)[C@]34[H])[O-])=O +17.23 draft_01362_00128 134716687 COC([C@@H]1C[C@@]23CCCN4CCC5(C6=CC=CC=C6N(C)[C@]15CC2)[C@]34[H])=O +17.32 draft_01362_00129 85074732 CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)(COC(=O)C)C(=O)OC +17.38 draft_01362_00130 134716703 C/C=C1/CN2CC[C@]34CC5C6CC7(C8=C(CC(C6CO[C@]5(C)O[C@]94[C@@]2(C[C@@]1([C@@](C(=O)OC)(N9C%10=CC=CC=C%103)[H])[H])[H])N7C)C%11=CC=CC=C%11N8C)[H] +17.46 draft_01362_00131 5385014 C/C=C1/CN2CCC=3C4=CC=CC=C4N5C3[C@@]2(C[C@@]1([C@H]5C(=O)OC)[H])[H] +17.49 draft_01362_00132 24767757 CC[C@]12CCCN[C@]1(N3C4=CC=CC=C4C(CCO)=C3CC2)[H] +17.52 draft_01362_00133 442122 CC[C@H]1C[C@@H]2CN3CCc4c([nH]c5cc([C@H]6C[C@@H]7C([C@@H](Cc8c6[nH]c6ccccc86)N(C)CC7=CC)C(=O)OC)c(OC)cc45)[C@](C2)([C@H]13)C(=O)OC +17.54 draft_01362_00134 441975 C=1C=CC=2NC=3[C@]4(N(CCC3C2C1)C[C@]5([C@@](C(=CO[C@H]5C)C(OC)=O)(C4)[H])[H])[H] +17.77 draft_01362_00135 134716701 C/C=C\1/CN2[C@H]3C[C@@H]1C4([C@@H]2CC5([C@@H]3N(C6=CC=CC=C65)C)[C@@H]4OC(=O)/C=C/C7=CC(=C(C(=C7)OC)OC)OC)C(=O)OC +17.96 draft_01362_00136 134716690 C1C[C@]23CC(C4(CC2)C5(CCN(C1)[C@@H]35)C6=CC(=CC=C6N4C)CC7=CC=C8C(=C7)[C@@]9%10CCN%11CCC[C@@]%12(CC([C@@]9(CC%12)N8)C(O)=O)[C@@H]%10%11)C(OC)=O +18.12 draft_01362_00137 14442600 CC[C@@]12CCCN3C(C=C(C4=CC=CC=C4NC(CC1)=O)[C@@]23O)=O +18.14 draft_01362_00138 1268096 C[C@H]1[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45 +18.2 draft_01362_00139 134716695 C/C=C1/CN2CCC=3C4=CC=CC=C4[NH2+]C3[C@@]2(C[C@@]1([C@](CC5=CN6C[C@]7([C@H](C)OC=C([C@]7(CC6=C8C5=C9C=CC=CC9=N8)[H])C(=O)OC)[H])(C(=O)OC)[H])[H])[H] +18.23 draft_01362_00140 20485 [H][C@@]12N3CC[C@]11C(Nc4ccccc14)=C(C[C@]2(CC)C=CC3)C(=O)OC +18.29 draft_01362_00141 441983 C=Cc1cncc2c1cc1-c3[nH]c4ccccc4c3CCn1c2=O +18.31 draft_01362_00142 439666 [H][C@@]12C[C@H](C(C=O)C(=O)OC)C(CN1CCc1c2[nH]c2ccccc12)=C/C +18.5 draft_01362_00143 5462421 OC[C@H](C=C)[C@H]1CCN2CCc3c([nH]c4ccccc34)[C@@H]2C1 +18.62 draft_01362_00144 241903 [H][C@@]12N3CC[C@@]11c4cc(c(OC)cc4N(C)[C@@]1([H])[C@](O)([C@H](OC(C)=O)[C@]2(CC)C=CC3)C(=O)OC)[C@]1(C[C@@H]2CN(CCc3c1[nH]c1ccccc31)C[C@](O)(CC)C2)C(=O)OC +18.63 draft_01362_00145 442136 CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2)CCc1c3[nH]c2cc(OC)ccc12 +18.73 draft_01362_00146 134716691 CC[C@@]12CCCN3CCC=4C5=CC=CC=C5N([C@@](C1)(C=6C=CC7=C(C6)[C@@]89CCN%10CCC[C@@]%11(CC[C@@]8([C@@](C%11)(C(=O)OC)[H])N7C)[C@@]9%10[H])[H])C4[C@@]23[H] +19.49 draft_01362_00147 9548854 [H][C@]12N3CCCC11CCC4(CC1)Nc1ccccc1[C@]24CC3 +19.52 draft_01362_00148 134716689 CN1C=2C=CC(CC=3C=CC4=C(C3)[C@@]56CCN7CCC[C@@]8(CC([C@@]5(CC8)N4C)C(OC)=O)[C@@H]67)=CC2C9%10CCN%11CCC[C@@]%12(CC(C91CC%12)C(OC)=O)[C@@H]%10%11 +19.64 draft_01362_00149 134716705 C/C=C1/CN2CC[C@@]34C5=CC=CC=C5N6[C@@]([C@]1(C[C@]2([C@]36OC(C7=C4C=CC(=C7O)O)=O)[H])[H])(C(=O)OC)[H] +19.99 draft_01362_00150 15376 [H][C@]12N3CCC[C@@]1(CC)C[C@](O)(C(=O)OC)n1c2c(CC3)c2ccccc12 +21.48 draft_01362_00151 96364 Cc1nccc2c(C)c3[nH]c4ccccc4c3cc12 +21.85 draft_01362_00152 5770 [H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2 +22.14 draft_01362_00153 14313083 C1=CC=C2C(=C1)C=3CCN4C(=C5C=CC=6C=NC=C(C65)C4=O)C3N2 +22.61 draft_01362_00154 101277346 C/C=C/1\CN2[C@H]3CC45[C@@H]([C@H]3[C@H]1CC2[C@@H]4N(C6=CC=CC=C56)C)OC(=O)C7=CC(=C(C(=C7)OC)OC)OC +22.61 draft_01362_00155 134716645 CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2=O)CCC4=C3NC5=CC(=C(C=C45)[C@H]6CC7[C@@H](CN(C([C@H]7C(=O)OC)CC8=C6NC9=CC=CC=C89)C)CC)OC)C(=O)OC +23.22 draft_01362_00156 132576376 CCC1=C(CC(=O)OC)[C@](C=2C3=C(C=CN2)C4=CC=CC=C4N3)(O)OC1=O +23.26 draft_01362_00157 73534 [H][C@@]12C[C@]3(CN4CC[C@@]56C(Nc7ccccc57)=C(C[C@@]5(CCO[C@@]35[H])[C@]46[H])C(=O)OC)CN3c4c(OC)cccc4[C@@]4(CCN5CC[C@]6([H])OCC[C@]6(C1)[C@@]45[H])[C@]23O +24.09 draft_01362_00158 56662978 [H][C@@]12C[C@@]34CC[C@@]11N(C(=O)OC)c5ccccc5[C@@]1(CCN3C(=O)C=C4)OC2=O +25.06 draft_01362_00159 134716666 COC(C1C[C@@]23C=CC(N3CCC4(C5=CC=CC=C5N(C(=O)OC)[C@@]14CC2)C(=O)OC)=O)=O 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COC=1C=CC2=C(C1)[C@@]34CCN5C(C=C[C@@]65CC[C@]4([C@H]3C6)N2C(=O)OC)=O +28.84 draft_01362_00168 134716648 CC=1C=CC2=C(C1)C=3CCN4C[C@]5(CC[C@@](C([C@]5(C[C@]4(C3N2)[H])[H])(C(=O)OC)[H])(O)[H])[H] +29.88 draft_01362_00169 101277370 CC1[C@@]2(O1)CN([C@H]3C[C@@H]2[C@@]([C@@]45[C@@]3(NC6=CC=CC=C64)OC(=O)C5)(COC(=O)/C=C/C7=CC=CC=C7)C(=O)OC)C