SMILES stringlengths 11 220 | Source stringclasses 16
values |
|---|---|
OC1(c2ccccc2)CCN(C/C=C/c2ccccc2Cl)CC1 | tartarus_docking_4lde |
CCOC(=O)C/C(C(=O)O)=C(\C)c1ccc2ccccc2c1 | tartarus_docking_4lde |
O=C(/C=C/c1ccccc1)Oc1cc(O)cc(O)c1 | tartarus_docking_4lde |
O=C(O)CCC(=O)N(O)c1ccc(/C=C/c2ccccc2)cc1 | tartarus_docking_4lde |
COc1ccc(/C=C2\C=Cc3ccccc32)cc1 | tartarus_docking_4lde |
C/C(=C\C(=O)O)c1ccc(-c2ccccc2)cc1 | tartarus_docking_4lde |
COc1cccc(/C=C/C(=O)c2ccccc2O)c1O | tartarus_docking_4lde |
O=C(/C=C/c1cccs1)c1ccc(O)c(C(=O)O)c1 | tartarus_docking_4lde |
COc1ccc(/C=C2\CCOC2=O)cc1NS(=O)(=O)c1ccccc1 | tartarus_docking_4lde |
COc1cc(/C=C/C(=O)c2ccc3c(c2)OCO3)ccc1OCc1ccccc1 | tartarus_docking_4lde |
O=C1/C(=C\c2ccc(O)cc2)Oc2cc(O)ccc21 | tartarus_docking_4lde |
COC(=O)c1c(C)cccc1/C=C1\Cc2cc(C)cc(C)c2C1=O | tartarus_docking_4lde |
O=C(/C=C/c1ccc2c(c1)OCO2)c1cc(Cl)ccc1O | tartarus_docking_4lde |
O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1cccc([N+](=O)[O-])c1 | tartarus_docking_4lde |
COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1OC | tartarus_docking_4lde |
CCOC(=O)c1c2ccc(/C=C/c3ccccc3)ccc-2c(C(=O)OCC)c1N | tartarus_docking_4lde |
COc1ccccc1/C=C/c1ccc2ccccc2n1 | tartarus_docking_4lde |
Nc1ccccc1/C=C(\C(=O)O)c1ccccc1 | tartarus_docking_4lde |
O=C(/C=C/c1ccc([N+](=O)[O-])s1)c1cccc([N+](=O)[O-])c1 | tartarus_docking_4lde |
Cc1cc2nc(/C=C/c3nc4cc(C)c(C)cc4[nH]3)[nH]c2cc1C | tartarus_docking_4lde |
Cc1cc(=O)[nH]c(O)c1C(=O)/C=C/c1ccccc1 | tartarus_docking_4lde |
O=C(O)/C(=C\c1ccc([N+](=O)[O-])cc1)CCc1ccccc1 | tartarus_docking_4lde |
C/C(Cc1ccccc1)=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 | tartarus_docking_4lde |
Cc1ccc(C/C(Cc2ccccc2)=N/O)cc1 | tartarus_docking_4lde |
O=C1/C(=C\c2ccc(OCc3ccccc3)cc2)N2CCC1CC2 | tartarus_docking_4lde |
Cc1ccc(NC(=O)C2C(=O)N(c3ccc(C)c(C)c3)C(=O)/C2=N/O)cc1C | tartarus_docking_4lde |
Nc1nc(SCc2ccc(Cl)cc2)c2n[nH]nc2n1 | tartarus_docking_4lde |
O=C(C/C(=N\C(=S)Nc1cc(C(F)(F)F)ccc1Cl)NO)N1CCCC1 | tartarus_docking_4lde |
Cc1cc(C)c(C(=O)/C=C/c2ccccc2)c(C)c1 | tartarus_docking_4lde |
Cc1cc(C)c(C(=O)/C=C/C(=O)c2ccccc2)c(C)c1 | tartarus_docking_4lde |
O=c1c(O)c(-c2ccc(Cl)cc2)oc2cc(O)ccc12 | tartarus_docking_4lde |
CC(=O)Oc1ccccc1C(=O)/C=C/c1ccc(Cl)cc1 | tartarus_docking_4lde |
CS(=O)(=O)O/N=C1/CC(c2ccccc2)Oc2ccccc21 | tartarus_docking_4lde |
COc1ccc(C2C/C(=N/O)c3ccccc3O2)cc1 | tartarus_docking_4lde |
O=[N+]([O-])/C=C\c1c[nH]c2ccc(OCc3ccccc3)cc12 | tartarus_docking_4lde |
CC(=O)c1ccc(Cc2ccc(/C(C)=N/O)cc2)cc1 | tartarus_docking_4lde |
Cc1cc(/C=C2/OC(=O)c3ccccc32)cc(C)c1O | tartarus_docking_4lde |
O=C(/C=C/c1ccc(Cl)cc1)c1ccccc1O | tartarus_docking_4lde |
O=C1/C(=C/c2ccccc2)Cc2cccc(O)c21 | tartarus_docking_4lde |
CC(=O)Nc1cc2c(cc1N)-c1ccccc1/C2=N\N | tartarus_docking_4lde |
Cc1cc(C)cc(OC(=O)/C=C/C(=O)Oc2cc(C)cc(C)c2)c1 | tartarus_docking_4lde |
O=C(/C=C1\NCCNC1c1ccccc1)c1ccccc1 | tartarus_docking_4lde |
c1ccc(-c2cc3c(nn2)[nH]c2ccccc23)cc1 | tartarus_docking_4lde |
O=C1/C(=C/N2CCOCC2)CCc2nc(-c3ccccc3)sc21 | tartarus_docking_4lde |
O=c1[nH]c(=O)c2cnc(NCc3ccccc3)nc2[nH]1 | tartarus_docking_4lde |
COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1 | tartarus_docking_4lde |
O=C(/C(=C(/[O-])C(F)(F)F)[n+]1ccc2ccccc2c1)C(F)(F)F | tartarus_docking_4lde |
O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)Cc2c1cccc2[N+](=O)[O-] | tartarus_docking_4lde |
O=C(Nc1ccc(F)cc1)/C(Cl)=C1/Sc2ccccc2NC1=O | tartarus_docking_4lde |
Cc1c(Cl)cccc1NC(=O)/C(Cl)=C1/Sc2ccccc2NC1=O | tartarus_docking_4lde |
COc1cc(/C=C2/Cc3ccccc3C2=O)ccc1O | tartarus_docking_4lde |
Cc1c(C(=O)/C=C/c2ccc3c(c2)OCO3)[n+](=O)c2ccccc2n1[O-] | tartarus_docking_4lde |
O=C1/C(=C/c2ccccc2F)Cc2ccccc21 | tartarus_docking_4lde |
O=C1CCC(c2ccc(-n3ccnc3)cc2)=NN1CCO | tartarus_docking_4lde |
CC(=O)C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)C1=O | tartarus_docking_4lde |
N#CC(C(=O)CCc1nc2ccccc2[nH]1)c1nc2ccccc2s1 | tartarus_docking_4lde |
N#CC(C(=O)CCc1nc2ccccc2[nH]1)c1ccccc1Cl | tartarus_docking_4lde |
O=C(CCC(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)c1ccc(Cl)cc1 | tartarus_docking_4lde |
Nc1ccccc1C(=O)CC1OC(=O)c2ccccc21 | tartarus_docking_4lde |
O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc(F)cc1 | tartarus_docking_4lde |
O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc(Cl)cc1Cl | tartarus_docking_4lde |
COc1ccc(-c2cc(-c3cc(C)ccc3O)[nH]c(=O)n2)cc1 | tartarus_docking_4lde |
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=c3c4ccccc4n(C)c4ccccc34)cc2)n1 | tartarus_docking_4lde |
Cc1cc(NS(=O)(=O)c2ccc(N=c3c4ccccc4n(C)c4ccccc34)cc2)no1 | tartarus_docking_4lde |
O=C(CC1OC(=O)c2ccccc21)c1ccccc1O | tartarus_docking_4lde |
O=P1(O)c2ccccc2Nc2cc(C(F)(F)F)ccc21 | tartarus_docking_4lde |
COc1ccc2nc(NC(=O)C(=O)C(C#N)c3ccc([N+](=O)[O-])cc3)sc2c1 | tartarus_docking_4lde |
Cc1cc(Cl)ccc1NC(=O)C1C(=O)C(=O)N(c2ccc(Cl)cc2C)C1=O | tartarus_docking_4lde |
O=C(Nc1ccc(Cl)cc1)C1C(=O)C(=O)N(c2ccc(Cl)cc2)C1=O | tartarus_docking_4lde |
CC(NC(=O)c1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 | tartarus_docking_4lde |
NC(=O)c1nc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12 | tartarus_docking_4lde |
O=C(O)[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 | tartarus_docking_4lde |
Cc1c(-c2cc(-c3ccccc3)n[nH]c2=O)c2ccccc2n1C | tartarus_docking_4lde |
CCc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 | tartarus_docking_4lde |
COc1cc(NS(C)(=O)=O)ccc1NCc1c2ccccc2nc2ccccc12 | tartarus_docking_4lde |
COc1ccc(-c2cc3ccccc3[nH]c2=O)cc1OC | tartarus_docking_4lde |
Cn1[nH]cc2ccc3nc4ccccc4c(=O)c3c21 | tartarus_docking_4lde |
O=C(CCc1ccccc1)On1nnc2ccccc2c1=O | tartarus_docking_4lde |
O=C(CCC(=O)Nc1ccc(Cl)c(Cl)c1)CC(=O)c1ccc(F)cc1 | tartarus_docking_4lde |
CCCc1nc(N)nc(C(=O)Nc2cccc(C(F)(F)F)c2)c1CC | tartarus_docking_4lde |
Nc1nc(CC2(O)CCCCC2)cc(-c2ccccc2)n1 | tartarus_docking_4lde |
Cc1[nH]c(=O)nc(CC(O)(c2ccccc2)c2ccccc2)c1-c1ccccc1 | tartarus_docking_4lde |
CC(C)(C)OC(=O)Cc1ccc2c(ccn2Cc2ccccc2)c1 | tartarus_docking_4lde |
O=C(NC1C(=O)NNC1c1cccc([N+](=O)[O-])c1)c1ccccc1 | tartarus_docking_4lde |
O=C1CC(C2(O)C(=O)Nc3ccc([N+](=O)[O-])cc32)c2ccccc21 | tartarus_docking_4lde |
CCOc1ccc(NC(=O)CC2C(=O)Nc3ccccc3S2(=O)=O)cc1 | tartarus_docking_4lde |
Cc1cc(CC(O)c2ccc(Cl)c(Cl)c2)nc(=O)[nH]1 | tartarus_docking_4lde |
O=C(CC1C(=O)Nc2ccccc2S1(=O)=O)Nc1ccc(Cl)cc1 | tartarus_docking_4lde |
O=C1COC(c2ccccc2)C(c2ccccc2)(c2ccccc2)O1 | tartarus_docking_4lde |
O=C(Nc1ccccc1SC(=O)c1ccccc1)c1ccccc1 | tartarus_docking_4lde |
O=C(O)c1ccc(/N=C/C(=O)c2ccc(-c3ccccc3)cc2)cc1 | tartarus_docking_4lde |
CC(=O)Nc1ccc2c(ccc3ccccc32)c1 | tartarus_docking_4lde |
COc1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1 | tartarus_docking_4lde |
Oc1ccc2ccc3cccc4ccc1c2c34 | tartarus_docking_4lde |
CC(=O)ON(C(C)=O)c1ccc2c(c1)Cc1ccccc1-2 | tartarus_docking_4lde |
CC(=O)Nc1ccc2c(c1)Cc1cccc(NC(C)=O)c1-2 | tartarus_docking_4lde |
CN(Cc1cnc2cc(N)nc(N)c2n1)c1ccc(C(=O)O)cc1 | tartarus_docking_4lde |
O=C(O)c1ccc(CC2CC3CCC2C3)cc1 | tartarus_docking_4lde |
CC(C(=O)O)c1ccc2oc(-c3ccc(Cl)cc3)nc2c1 | tartarus_docking_4lde |
O=C(Oc1ccccc1)c1cc2ccccc2oc1=O | tartarus_docking_4lde |
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