smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C1Nc2cc(Cl)ccc2N=CC1NC(=O)C(c1ccccc1)c1ccccc1Cl | 0 |
CC(=O)C=Cc1ccc(C)cc1 | 0 |
O=C1Nc2ccccc2N=CC1NC(=O)C(c1ccccc1)c1ccccc1 | 0 |
O=C(C=Cc1c(O)ccc2ccccc12)c1cccc(O)c1 | 0 |
Nc1cccc(C(=O)C=Cc2ccccc2O)c1 | 0 |
O=C(C=Cc1ccccc1)C=Cc1ccccc1O | 0 |
O=C(C=Cc1c(O)ccc2ccccc12)c1cccc2ccccc12 | 0 |
O=C(C=Cc1ccccc1O)c1ccc(O)cc1O | 1 |
O=C(C=Cc1c(O)ccc2ccccc12)c1ccccc1 | 0 |
CN(C)c1ccc(C=C(NC(=O)c2ccccc2)c2nc3ccc(Cl)cc3[nH]2)cc1 | 0 |
OCC(O)COc1c(Cl)cc(Cl)cc1Cl | 0 |
COc1ccc(C2CC(C)=Nc3c(O)nc(S)nc3N2)cc1 | 0 |
CSC(=S)NNC(=O)c1ccncc1 | 0 |
CC1=Nc2c(O)nc(S)nc2NC(c2ccc(Cl)c(Cl)c2)C1 | 0 |
N=C(NNS(=O)(=O)c1ccccc1)Oc1ccc(Br)cc1Br | 0 |
C=CC1(c2ccccc2Cl)NC(=COCC)CO1 | 0 |
O=C(C=Cc1ccccc1O)C(c1ccccc1)c1ccccc1 | 0 |
CC(=O)Nc1ccc(OCC(O)CO)cc1 | 0 |
O=C(O)C=CC(=O)c1ccc(Cl)cc1 | 0 |
CCCCCCCCCCCC(=O)OC(COC(N)=O)COc1ccc(Cl)cc1 | 0 |
CCCC[Sn]1(CCCC)OCC(COc2c(Cl)cc(Cl)cc2Cl)O1 | 0 |
O=C(O)c1cc(Cl)cc(NC(=O)C(Cl)Cl)c1Cl | 0 |
CCCCNC(=O)OCC(COc1ccccc1OC)OC(=O)NCCCC | 0 |
COc1ccc(OC)c(C(=O)C=CC(=O)O)c1 | 0 |
CCc1ccccc1NC(=O)C(=NO)C(C)=O | 0 |
C[Sn]1(C)OCC(COc2cc(Cl)c(Cl)cc2Cl)O1 | 0 |
N#CC1=C(O)NC(O)=C(C#N)C1c1ccc(C2C(C#N)=C(O)NC(O)=C2C#N)cc1 | 0 |
O=C(C=Cc1ccccc1O)c1cccc(O)c1 | 0 |
O=C(C=Cc1ccccc1O)c1ccccc1O | 0 |
CC(=O)OCC1OC(N=[N+]=[NH2+])C(OC(C)=O)C(OC(C)=O)C1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | 0 |
O=C(C=Cc1c(O)ccc2ccccc12)c1ccccc1Cl | 0 |
N=c1[nH]nc2nc(CC(=O)C=Cc3ccccc3)c(=O)[nH]n12 | 0 |
N=c1[nH]nc(CCc2n[nH]c(=N)[nH]2)[nH]1 | 0 |
N#CCC(=O)NC1C2CC3CC(C2)CC1C3 | 0 |
COc1ccc(C2=Nc3ccccc3SC(C)C2)cc1 | 0 |
O=[N+]([O-])c1cc([N+](=O)[O-])c(C=Cc2ccc(Cl)c(Cl)c2)cc1C=Cc1ccc(Cl)c(Cl)c1 | 0 |
COc1cc(N=Nc2ccccc2C(=O)O)cc(C=NNC(=O)c2cccnc2)c1O | 0 |
COc1cc(N=Nc2ccccc2)cc(C=NNC(=O)c2cccnc2)c1O | 0 |
CC(=O)c1ccc(NC(=S)NN)cc1 | 0 |
CC(=O)c1ccc(NC(=S)NN)cc1.Cl | 0 |
O=C(Sc1nnnn1-c1ccccc1)Sc1nnnn1-c1ccccc1 | 1 |
CC1OC(OC23C(=O)CC(C)(O)CC2(O)C=CC2C3=c3oc(-c4ccc(O)cc4)c4c3=C(C(=O)C(C3CC(OC5CCC(OC6CC(O)C(O)C(C)O6)C(C)O5)C(O)C(C)O3)=C4)C2O)CCC1O | 0 |
CC(=O)c1c(O)c2c(c(C(C)=O)c1O)OC(C)(C)C=C2 | 0 |
Cl.c1ccc2c(c1)[nH]c1c2nc2sccn21 | 0 |
Cn1c(=O)c2c(c3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2)n(C)c1=O | 0 |
CC1OC(n2cc(F)c(=O)[nH]c2=O)C=CC1=O | 0 |
COc1cc(CC(=O)O)c([N+](=O)[O-])cc1OC | 0 |
C=CC1=C(C)C(=CC2=NC(=Cc3[nH]c(CC4NC(=O)C(C)C4=CC)c(C)c3CCC(=O)O)C(CC(=O)O)=C2C)NC1=O | 0 |
Cc1ccc(C2=Nc3ccc(F)cc3SC(C(=O)O)C2)cc1 | 0 |
COc1c(-c2ccccc2)nc2ccc(Oc3ccccc3)nn12 | 0 |
C#CC1(O)CCC2C3CCc4cc(Oc5nc(F)nc(-c6c7cc8ccccc8cc7c(SCC)n6CCC)n5)ccc4C3CCC21C | 0 |
Clc1cc(Cc2cc(Cl)c(Cl)c3c2OCOC3)c2c(c1Cl)COCO2 | 0 |
CC(=O)OCC1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)P1(=O)c1ccccc1 | 0 |
CN(C)c1ccc(C=CC(=O)c2ccccc2)cc1 | 0 |
COc1ccc(C=CC(=O)c2ccccc2)cc1 | 0 |
COc1ccccc1C=CC(=O)c1ccccc1 | 0 |
COc1cccc(C=CC(=O)c2ccccc2)c1 | 0 |
O=C(C=Cc1ccc(Cl)cc1)c1ccccc1 | 0 |
N#CC=Cc1ccc(Cl)cc1 | 0 |
O=C(C=Cc1ccc(Br)cc1)c1ccccc1 | 0 |
O=C(C=Cc1cccc(F)c1)c1ccccc1 | 0 |
N#CC=Cc1cccc(F)c1 | 0 |
O=C(C=Cc1cccc(Cl)c1)c1ccccc1 | 0 |
N#CC=Cc1cccc(Cl)c1 | 0 |
O=C(C=Cc1ccccc1F)c1ccccc1 | 0 |
O=C(C=Cc1cccc(Br)c1)c1ccccc1 | 0 |
N#CC=Cc1cccc(Br)c1 | 0 |
O=C(C=Cc1ccccc1Cl)c1ccccc1 | 0 |
N#Cc1cccc(C=CC(=O)c2ccccc2)c1 | 0 |
N#CC=Cc1cccc(C#N)c1 | 0 |
O=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccccc1 | 0 |
N#Cc1ccc(C=CC(=O)c2ccccc2)cc1 | 0 |
N#CC=Cc1ccc(C#N)cc1 | 0 |
O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1 | 0 |
O=C(C=Cc1ccccc1[N+](=O)[O-])c1ccccc1 | 0 |
CN(C)c1ccc(C=CC#N)cc1 | 0 |
CC(=O)C(=Cc1ccc(N(C)C)cc1)c1ccccc1 | 0 |
COc1ccc(C=C(C(C)=O)c2ccccc2)cc1 | 0 |
N#CC=Cc1ccc(F)cc1 | 0 |
COc1ccccc1C=CC#N | 0 |
COc1cccc(C=CC#N)c1 | 0 |
CC(=O)C(=Cc1cccc(F)c1)c1ccccc1 | 0 |
N#CC(=Cc1ccc(C#N)cc1)c1ccccc1 | 0 |
N#CC(=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1 | 0 |
N#CC(=Cc1ccccc1[N+](=O)[O-])c1ccccc1 | 0 |
CC(=O)C(=Cc1ccc(N(C)C)cc1)C(=O)c1ccccc1 | 0 |
COc1ccc(C=C(C(C)=O)C(=O)c2ccccc2)cc1 | 0 |
CC(=O)C(=Cc1ccc(-c2ccccc2)cc1)C(=O)c1ccccc1 | 0 |
COc1ccccc1C=C(C(C)=O)C(=O)c1ccccc1 | 0 |
COc1cccc(C=C(C(C)=O)C(=O)c2ccccc2)c1 | 0 |
CC(=O)C(=Cc1ccc(Br)cc1)C(=O)c1ccccc1 | 0 |
CC(=O)C(=Cc1cccc(F)c1)C(=O)c1ccccc1 | 0 |
CC(=O)C(=Cc1cccc(Cl)c1)C(=O)c1ccccc1 | 0 |
CC(=O)C(=Cc1ccccc1F)C(=O)c1ccccc1 | 0 |
CC(=O)C(=Cc1cccc(Br)c1)C(=O)c1ccccc1 | 0 |
CC(=O)C(=Cc1ccccc1Cl)C(=O)c1ccccc1 | 0 |
CC(=O)C(=Cc1cccc(C#N)c1)C(=O)c1ccccc1 | 0 |
CC(=O)C(=Cc1ccccc1Br)C(=O)c1ccccc1 | 0 |
CC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(=O)c1ccccc1 | 0 |
CC(=O)C(=Cc1ccccc1[N+](=O)[O-])C(=O)c1ccccc1 | 0 |
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