SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
O=C1C=C(c2ccccc2)S(=O)(=O)c2cc(O)ccc21 | tartarus_docking_4lde |
O=C1C=C(c2ccccc2)S(=O)(=O)c2c(O)cccc21 | tartarus_docking_4lde |
N#Cc1ccc(OC(=O)Nc2ccccc2C(F)(F)F)cc1 | tartarus_docking_4lde |
O=c1nc(N2CCCC2)oc2cc3ccccc3cc12 | tartarus_docking_4lde |
COc1ccc(CCNC(=O)C(=O)c2c[nH]c3ccccc23)cc1OC | tartarus_docking_4lde |
COc1ccc2nc(-n3[nH]c(C)c(-c4cc(C)nn4-c4ccccc4)c3=O)cc(C)c2c1 | tartarus_docking_4lde |
Cc1cccc(Cl)c1NC(=O)Nc1ccc(C#N)cc1 | tartarus_docking_4lde |
Cc1c(-c2ccccc2)nnn1-c1ccc(F)c(Cl)c1 | tartarus_docking_4lde |
O=c1cc(COCc2ccccc2)[nH]cc1OCc1ccccc1 | tartarus_docking_4lde |
CCc1nc(N)nc(N)c1-c1ccc(Cc2ccccc2)c([N+](=O)[O-])c1 | tartarus_docking_4lde |
O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ncc[nH]1 | tartarus_docking_4lde |
COc1ccc(C(=O)Cc2nc3nnc(N)n3[nH]c2=O)cc1 | tartarus_docking_4lde |
Cc1nnc2n(N)c(=O)c(CC(=O)c3ccc(F)cc3)nn12 | tartarus_docking_4lde |
Cc1ccc(NC(=O)c2ccc(C)c(N)c2)c(C)c1 | tartarus_docking_4lde |
O=C(O)CCC(=O)c1ccc2ccc3cccc4ccc1c2c34 | tartarus_docking_4lde |
O=C(O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccccc1 | tartarus_docking_4lde |
O=NN(c1ccccc1)c1ccc2ccccc2c1 | tartarus_docking_4lde |
Fc1cccc(-c2nnc(-c3cccc(F)c3)o2)c1 | tartarus_docking_4lde |
COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1 | tartarus_docking_4lde |
O=[As](O)(c1ccccc1)c1ccc(O)cc1 | tartarus_docking_4lde |
Cc1nc2ccc(-c3ccc4nc(C)oc4c3)cc2o1 | tartarus_docking_4lde |
O=C(O)c1ccccc1C(=O)Nc1ccc(Cl)cc1 | tartarus_docking_4lde |
CC(=O)c1ccc(Cc2ccc(C(C)=O)cc2)cc1 | tartarus_docking_4lde |
O=C(O)c1cc([N+](=O)[O-])ccc1Oc1cccc([N+](=O)[O-])c1 | tartarus_docking_4lde |
NC(=O)C(CSC(=O)c1ccccc1)N1C(=O)c2ccccc2C1=O | tartarus_docking_4lde |
O=C(NCc1ccco1)Nc1cccc2ccccc12 | tartarus_docking_4lde |
Cc1ccc(CNc2ncnc3[nH]ncc23)cc1 | tartarus_docking_4lde |
Cc1cc(C(C)(C)C)cc(/C=N/c2ccccc2)c1O | tartarus_docking_4lde |
O=C(O)C(CSCc1ccc([N+](=O)[O-])cc1)N1C(=O)c2ccccc2C1=O | tartarus_docking_4lde |
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Oc2ccccc2C(=O)O)cc1 | tartarus_docking_4lde |
Brc1ccc([As](c2ccccc2)c2ccccc2)cc1 | tartarus_docking_4lde |
O=C(Nc1o[nH]c(=O)c1C1CCCCC1)c1ccccc1 | tartarus_docking_4lde |
CC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc2ccccc2c1 | tartarus_docking_4lde |
O=C(C1=Cc2ccccc2OC1)N1CCN(c2ccccc2)CC1 | tartarus_docking_4lde |
O=C1C(Cc2ccccc2)CCCC1Cc1ccccc1 | tartarus_docking_4lde |
O=C(Nc1ccccc1)c1ccc([N+](=O)[O-])cc1Cl | tartarus_docking_4lde |
Cc1cc(Cl)ccc1OCC(=O)Nc1cccc(C(F)(F)F)c1 | tartarus_docking_4lde |
CCc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1 | tartarus_docking_4lde |
O=C(NC(Cc1cn(Cc2ccccc2)cn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | tartarus_docking_4lde |
Cn1c(N)c(C(=O)N2CCN(c3ccccc3)CC2)c(=O)n(C)c1=O | tartarus_docking_4lde |
CC(C)(Oc1ccc(C(=O)c2ccc(Cl)c(Cl)c2)cc1)C(=O)O | tartarus_docking_4lde |
CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1 | tartarus_docking_4lde |
c1ccc(Nc2nnc(-c3ccc4c(c3)OCO4)o2)cc1 | tartarus_docking_4lde |
O=C(O)c1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 | tartarus_docking_4lde |
O=C(Nc1cccc(Cl)c1)c1cccc([N+](=O)[O-])c1 | tartarus_docking_4lde |
C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O | tartarus_docking_4lde |
C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CCC2=O | tartarus_docking_4lde |
O=C(O)c1cc2ccccc2cc1Nc1ccccc1 | tartarus_docking_4lde |
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C | tartarus_docking_4lde |
O=C1c2ccccc2C(=O)N1CCCCOc1ccc([N+](=O)[O-])cc1Cl | tartarus_docking_4lde |
O=C(Nc1ccccc1)OCc1cnc2ccccc2c1 | tartarus_docking_4lde |
O=C(CN1CCCCC1)Nc1ccc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | tartarus_docking_4lde |
O=C1CCCCC1c1cccc2ccccc12 | tartarus_docking_4lde |
COc1ccc(C(=O)Nc2nnnc3ccccc23)cc1 | tartarus_docking_4lde |
c1ccc2c(c1)N=c1cc3c(cc1O2)=Nc1ccccc1O3 | tartarus_docking_4lde |
CC1CC(Cc2ccccc2CC2CC(C)OC2=O)C(=O)O1 | tartarus_docking_4lde |
O=S1(=O)OCCCC1C(O)(c1ccccc1)c1ccccc1 | tartarus_docking_4lde |
O=c1[nH][nH]c(Cc2ccccc2)c1-c1ccccc1 | tartarus_docking_4lde |
COc1ccc(C2=CC=C(c3ccccc3)C2)cc1N | tartarus_docking_4lde |
Cc1cc(C(C)(C)C)ccc1S(=O)(=O)C1CC1c1ccccc1 | tartarus_docking_4lde |
O=S1(=O)CC(c2cccc3ccccc23)Nc2ccccc21 | tartarus_docking_4lde |
O=S(=O)(NC1CCCC2C=CC=CC21)c1ccccc1 | tartarus_docking_4lde |
CCN1CCCC(Nc2cc(C)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)C1 | tartarus_docking_4lde |
COc1ccc2nc(-c3ccc(F)cc3)cc(C(=O)O)c2c1 | tartarus_docking_4lde |
Cc1ccccc1C1(c2ccccc2C)OC(=O)c2ccccc21 | tartarus_docking_4lde |
O=C(NS(=O)(=O)c1ccccc1)OC(c1ccccc1)c1ccccc1 | tartarus_docking_4lde |
O=[N+]([O-])c1ccc(CC(O)c2ccccc2Cl)cc1 | tartarus_docking_4lde |
COc1ccc(C(=O)c2ccccc2NC(C)=O)cc1 | tartarus_docking_4lde |
O=C(O)c1cc(C(=O)c2ccccn2)c2cccc(C(F)(F)F)c2n1 | tartarus_docking_4lde |
c1ccc2c(c1)C1CCCCC2c2ccccc21 | tartarus_docking_4lde |
CCc1cccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 | tartarus_docking_4lde |
O=C1NC(=O)C2(CCc3ccc(O)cc3C2)N1 | tartarus_docking_4lde |
CCOC(=O)Cc1cccc(CC(O)(c2ccccc2)c2ccccc2)n1 | tartarus_docking_4lde |
COc1ccc(C(O)C(C)c2ccc([N+](=O)[O-])cc2)cc1 | tartarus_docking_4lde |
CC(=O)C1=CN(CCc2c[nH]c3ccccc23)CCC1 | tartarus_docking_4lde |
Fc1ccc2nncc(SCc3ccc(Cl)cc3)c2c1 | tartarus_docking_4lde |
Clc1ccc(CSc2cnnc3ccccc23)cc1 | tartarus_docking_4lde |
O=C1NC(c2ccccc2)C(=O)c2ccccc21 | tartarus_docking_4lde |
CC(=O)Nc1ccc2c(c1)oc(=O)c1ccccc12 | tartarus_docking_4lde |
COc1cc(CN(C)C(=O)C(=O)c2c[nH]c3ccccc23)ccc1O | tartarus_docking_4lde |
O=C1C=C/C(=N/c2cccc3c(/N=C4\C=CC(=O)O4)cccc23)O1 | tartarus_docking_4lde |
CC1=CC(=O)N(c2cccc3c(N4C(=O)C=C(C)C4=O)cccc23)C1=O | tartarus_docking_4lde |
Nc1cccc(Oc2ccc([N+](=O)[O-])cc2C(F)(F)F)c1 | tartarus_docking_4lde |
ON=C1Cc2ccccc2-c2ccccc2C1 | tartarus_docking_4lde |
O=C(Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2)cc1 | tartarus_docking_4lde |
COc1ccc2c(c1)CCC(c1ccc(O)cc1)=C2 | tartarus_docking_4lde |
O=c1nc(Nc2ccccc2)c2ccccc2[nH]1 | tartarus_docking_4lde |
COc1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1 | tartarus_docking_4lde |
Cc1nnc2nc(-c3ccccc3)nc(-c3ccccc3)n12 | tartarus_docking_4lde |
c1ccc(CSc2ncn(Cc3ccccc3)c3ncnc2-3)cc1 | tartarus_docking_4lde |
O=C(Nc1cccc2ccccc12)ON=C1CCCCC1 | tartarus_docking_4lde |
CN(C)Cc1ccccc1CC(O)(c1ccccc1)c1ccccc1 | tartarus_docking_4lde |
c1ccc2[nH]c(CCc3nc4ccccc4[nH]3)nc2c1 | tartarus_docking_4lde |
O=C(CN1C(=O)c2ccccc2C1=O)NC1(C(=O)O)CCCC1 | tartarus_docking_4lde |
CNC(=O)c1ccccc1CC(O)(c1ccccc1)c1ccccc1 | tartarus_docking_4lde |
O=C(Nc1ccc(Cl)cc1)c1ccc2ccccc2n1 | tartarus_docking_4lde |
O=c1nc2n(Cc3ccccc3)c3ccccc3nc-2c(=O)[nH]1 | tartarus_docking_4lde |
CC(C)(OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)c1ccccc1 | tartarus_docking_4lde |
Cc1[nH]c2ccccc2c1C1=Cc2ccccc2C1 | tartarus_docking_4lde |
c1ccc(CN2COc3c(ccc4c3OCN(Cc3ccccc3)C4)C2)cc1 | tartarus_docking_4lde |
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