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added dataset dataset_60
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Fox Ramos, A.E., Le Pogam, P., Fox Alcover, C. et al authored and Fox Ramos, A.E., Le Pogam, P., Fox Alcover, C. et al committed Oct 13, 2024
1 parent f15ff4c commit 57077d9
Showing 4 changed files with 205 additions and 0 deletions.
3 changes: 3 additions & 0 deletions raw_data/draft_01362/draft_01362_gradient.tsv
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t [min] flow rate [ml/min] A [%] B [%]
0 0.25 95 5
30 0.25 0 100
2 changes: 2 additions & 0 deletions raw_data/draft_01362/draft_01362_info.tsv
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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.
30 changes: 30 additions & 0 deletions raw_data/draft_01362/draft_01362_metadata.yaml
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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
170 changes: 170 additions & 0 deletions raw_data/draft_01362/draft_01362_rtdata.tsv
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rt comment id pubchem.cid pubchem.smiles.isomeric
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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]
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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
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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]
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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]
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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]
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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]
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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
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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
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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
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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
25.8 draft_01362_00160 134716659 CC[C@@]12C[C@]3([C@]4([C@]5(CC)C[C@@]67CC(=C8[C@@](CCN46)(C9=CC=CC=C9N8)[C@@]7(N%10C%11=CC=CC=C%11[C@@]%12(CCN(C[C@@]%13([C@]1(O%13)[H])[H])[C@@]2%12[H])[C@]3%10O5)[H])C(=O)OC)[H])[H]
26.66 draft_01362_00161 10345799 OC[C@H]1O[C@@H](O[C@@H]2OC=C3[C@@H](C[C@@H]4N(CCc5c4[nH]c4ccccc54)C3=O)[C@H]2C=C)[C@H](O)[C@@H](O)[C@@H]1O
26.86 draft_01362_00162 10163855 C=C[C@@H]1[C@@]2(C[C@@]3(C4=C(CCN3C(C2=CO[C@]1(O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](CO)O5)O)O)O)[H])=O)C6=CC=CC=C6N4)[H])[H]
26.94 draft_01362_00163 134716685 COC([C@@H]1C[C@@]23CCCN4CCC5(C6=CC=CC=C6N(C(=O)OC)[C@]15CC2)[C@]34[H])=O
26.97 draft_01362_00164 134716678 CCC1=C(CC(=O)OC)C(C=2C3=C(C=CN2)C4=CC=CC=C4N3)(OC)OC1=O
27.21 draft_01362_00165 24360 CC[C@@]1(O)C(=O)OCc2c1cc1-c3nc4ccccc4cc3Cn1c2=O
27.33 draft_01362_00166 10969739 C[C@@H]1[C@@H](C=O)[C@@]2(C[C@]3(C4=C(CCN3C(C2=CO1)=O)C5=CC=CC=C5N4)[H])[H]
28.08 draft_01362_00167 134716673 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

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