smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC(=O)c1ccc(C(=O)OC)c2nc3cc(C)ccc3nc12 | CI | 0 |
CCCCCCCCCCCc1c(O)c(O)cc2nc3cc(C(=O)NC(C(=O)O)C(C)C)ccc3nc12 | CI | 0 |
CCCCCCCCCCCc1c(O)c(O)cc2nc3cc(Cl)c(Cl)cc3nc12 | CI | 0 |
CCCCCCCCCCCc1c(O)c(O)cc2nc3ccc(SCCC)cc3nc12 | CI | 0 |
COc1cccc2nc3cc(C)c(C)cc3nc12 | CI | 0 |
Cc1nnc2sc3ccccc3n12 | CI | 0 |
Cc1ccc2c(c1)sc1nncn12 | CI | 0 |
Cc1ccc2c(c1)sc1nnc(Cl)n12 | CI | 0 |
CSc1nnc2sc3cc(C)ccc3n12 | CI | 0 |
Cc1ccc2c(c1)sc1nnc(S(C)(=O)=O)n12 | CI | 0 |
Cc1ccc2c(c1)sc1nnc(C)n12 | CI | 0 |
Cc1cc(C)c2c(c1)sc1nncn12 | CI | 0 |
N#CCN1CCCCCC1 | CI | 0 |
NCCCC1CCCCNC1 | CI | 0 |
N#CC(C#N)=CN1CCCCCC1 | CI | 0 |
CC#CCCC1CCCCN(C(=O)OC(C)(C)C)C1OCC | CI | 0 |
CC=CCCC1CCCCN(C(=O)OC(C)(C)C)C1OCC | CI | 0 |
CC#CCCC1(C)CCCCN(C(=O)OC(C)C)C1OCC | CI | 0 |
CC#CCCC1CCCCN(C(=O)OC)C1OCC | CI | 0 |
OCC1(CO)CSSC1 | CM | 1 |
O=C(O)C1CC(C(=O)O)SS1 | CI | 0 |
NC(=O)CCCCC1CCSS1 | CI | 0 |
O=C(O)CCCCC1CCSS1 | CI | 0 |
NC1(C(=O)O)CSSC1 | CI | 0 |
O=C(O)C1CCSS1 | CI | 0 |
NC(=O)CNC(=O)CCCCC1CCSS1 | CM | 1 |
NCCN1C(=O)c2ccccc2C1(O)c1ccccc1 | CI | 0 |
CN1C(=O)c2ccccc2C1(N)c1ccccc1 | CM | 1 |
N#CCC1(c2ccc(Cl)cc2)NC(=O)c2ccccc21 | CI | 0 |
CN(C)CCN1C(=O)c2ccccc2C1(O)c1ccc(Cl)cc1.Cl | CI | 0 |
CC(C)(CO)N1C(=O)c2ccccc2C1(O)c1ccc(Cl)cc1 | CI | 0 |
CCN1C(=O)c2ccccc2C1(O)c1ccc(Cl)cc1 | CI | 0 |
NCCN1C(=O)c2ccccc2C1c1ccc(Cl)cc1 | CI | 0 |
C=CC(C)=CC(C)C(=O)CC(O)CC1CC(=O)NC(=O)C1 | CI | 0 |
O=NN(CCCl)C(=O)NC1CCC(=O)NC1=O | CI | 0 |
C=CCCCN1C(=O)CCCC1=O | CI | 0 |
O=C1CC(CC(O)C(O)C(O)CO)CC(=O)N1 | CI | 0 |
O=C1CC(CC(O)C(O)CO)CC(=O)N1 | CI | 0 |
O=C1CC(C(O)CO)CC(=O)N1 | CI | 0 |
CCCC1CC(=O)NC(=O)C1C(=O)OC(C)(C)C | CI | 0 |
NNc1cnnc(O)c1Cl | CI | 0 |
Nc1cnnc(S)c1S | CI | 0 |
Sc1cc(S)c(S)nn1 | CM | 1 |
O=C(O)c1cc(Cl)nnc1O | CI | 0 |
CC(C)(C)C(C#N)(C#N)c1ccc(C(C#N)(C#N)C(C)(C)C)nn1 | CI | 0 |
CN(N)c1cnnc(O)c1Cl | CI | 0 |
CC(=NNC(=S)N(C)C)c1cccnn1 | CI | 0 |
CC1(C)COC(c2ccccc2Cl)N1 | CI | 0 |
CC1(C)CN(CCC#N)C(c2ccc([N+](=O)[O-])cc2)O1 | CI | 0 |
COc1ccccc1C1OCC(C)(C)N1C | CI | 0 |
CN1CCOC1(C)c1ccccc1 | CI | 0 |
CN1CCOC1c1ccccc1O | CI | 0 |
CN1CCOC1(C)c1ccccc1O | CI | 0 |
COc1ccc(C2OCCN2C)cc1 | CI | 0 |
CNc1nc(SC)n(C)c(=O)c1N=O | CI | 0 |
COc1nc(OC)n(C)c(=O)c1OP(=O)(OC)OC | CI | 0 |
COc1nc(N)c(N=O)c(=O)n1C | CI | 0 |
CSc1nc(NC(=O)O)c(N(C(C)=O)C(=O)O)c(=O)n1C | CI | 0 |
COc1nc(N)c(N=CC(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)c(=O)n1C | CI | 0 |
CC(Nc1nc(N)c(N=O)c(=O)n1C)C(=O)O.[KH] | CI | 0 |
Cn1cnc(N)c(N=O)c1=O | CI | 0 |
CCOc1ccc(C2OCCC(C)O2)cc1OC | CI | 0 |
C=C(C)COc1ccc(C2OCC(CC)C(CCC)O2)cc1 | CI | 0 |
CCC1(N)COC(c2ccccc2)OC1 | CI | 0 |
Oc1cc(C2OCCCO2)cc(O)c1O | CI | 0 |
C=CC1(c2ccc(OC)cc2)OCCCO1 | CI | 0 |
C=CC1(c2ccc(Br)cc2)OCCCO1 | CI | 0 |
CCCCCCCCCCCCOCC1(COCCCCCCCCCCCC)COC(c2ccc(N)cc2)OC1 | CI | 0 |
c1ccc(N2N=NC3C4CCC(C4)C32)cc1 | CI | 0 |
N#CC1C(C#N)C2CC1C1N=NN(c3ccccc3)C21 | CI | 0 |
N#CC1(Cl)CC2CC1C1N=NN(c3ccccc3)C21 | CI | 0 |
O=[N+]([O-])c1ccc(N2N=NC3C4CCC(C4)C32)cc1 | CI | 0 |
COC(=O)C12N=NN(c3ccccc3)C1(C(=O)OC)C1CCC2C1 | CI | 0 |
OCC1C(CO)C2CC1C1N=NN(c3ccccc3)C21 | CI | 0 |
CC(=O)OC1C2CCC1C1C2N=NN1c1ccc([N+](=O)[O-])cc1 | CI | 0 |
Cc1nc(O)nc(O)c1Cc1ccc(Cl)cc1 | CI | 0 |
COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC | CI | 0 |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | CI | 0 |
COc1ccc(Cc2cnc(N)nc2N)cc1OC | CI | 0 |
Nc1nc(O)nc(O)c1Cc1cccc(Cl)c1 | CI | 0 |
COc1ccc(Cc2c(N)nc(O)nc2O)cc1 | CI | 0 |
Nc1ccc(Cc2c(N)nc(O)nc2O)cc1 | CI | 0 |
COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1O | CI | 0 |
COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC | CI | 0 |
COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1OC | CI | 0 |
COc1cc(C2c3cc4c(cc3C(NS(C)(=O)=O)C3COC(=O)C23)OCO4)cc(OC)c1OC | CI | 0 |
COc1cc(C2c3cc4c(cc3C(NCC(O)CO)C3COC(=O)C23)OCO4)cc(OC)c1OC | CI | 0 |
COc1cc(C2c3cc4c(cc3C(N)C3COC(=O)C23)OCO4)cc(OC)c1O | CI | 0 |
COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O | CI | 0 |
CN1CCCC(C#N)(c2ccccc2)CC1 | CI | 0 |
c1ccc(C2CCCNCC2)cc1 | CI | 0 |
CN1CCCC(C(=O)O)(c2ccccc2)CC1 | CI | 0 |
CCN1CCCC(C#N)(c2ccccc2)CC1 | CI | 0 |
CC(=O)C1(c2ccccc2)CCCN(C)CC1 | CI | 0 |
CCOC(=O)C1(c2ccccc2)CCCNCC1 | CI | 0 |
Cl.O=C(O)C1(c2ccccc2)CCCNCC1 | CI | 0 |
O=C(N1CCCCC(Cl)(Cl)C1=O)C(Cl)(Cl)Cl | CI | 0 |
CCCCCCCCCCCCCCCCN1CCCCCC1=O | CI | 0 |
CC(=O)N1CCCCCC1=O | CI | 0 |
CCCCCCCCCCCCCC(=O)OC1CCC(NC(=O)C(OC)C(O)C(O)C(O)C=CC(C)C)C(=O)NC1 | CI | 0 |
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