smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COc1ccc(OC)c(NC(=O)C(=O)NNC(=O)c2sc(NNC(C)=O)nc2C)c1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2ccc(Cl)cc2Cl)s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2c([N+](=O)[O-])ccc(C)c2C)s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2ccc(Cl)cc2)s1 | CI | 0 |
COc1ccc(NC(=O)C(=O)NNC(=O)c2sc(NNC(C)=O)nc2C)c([N+](=O)[O-])c1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2C#N)s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)s1 | CI | 0 |
CC(=O)NNc1nc(C)c(C(=O)NNC(=O)C(=O)Nc2c(C)cccc2C(C)C)s1 | CI | 0 |
COc1cccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2cc([N+](=O)[O-])ccc2Cl)c1 | CI | 0 |
Cc1ccccc1N1C(=O)C(=Cc2ccc(N(CCC#N)CCC#N)cc2)N=C1c1cc([N+](=O)[O-])ccc1Cl | CI | 0 |
Cc1cccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3C)N=C2c2cc([N+](=O)[O-])ccc2Cl)c1 | CI | 0 |
Cc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3C)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1 | CI | 0 |
COc1ccccc1N1C(=O)C(=Cc2ccc(N(CCC#N)CCC#N)cc2C)N=C1c1cc([N+](=O)[O-])ccc1Cl | CI | 0 |
COc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3C)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1 | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(c2cc([N+](=O)[O-])ccc2Cl)N(c2cccc(Cl)c2)C1=O | CI | 0 |
CCOc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1 | CI | 0 |
CCOC(=O)c1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2cc([N+](=O)[O-])ccc2Cl)cc1 | CI | 0 |
CC(=C1N=C(c2cc([N+](=O)[O-])ccc2Cl)N(c2ccc(Br)cc2)C1=O)c1ccc(N(CCC#N)CCC#N)cc1C | CI | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(c3ccccc3)N(c3ccccc3)C2=O)cc1 | CI | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(c3ccccc3)N(c3ccc(Cl)cc3)C2=O)cc1 | CI | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(c3ccccc3)N(c3ccc(F)cc3)C2=O)cc1 | CI | 0 |
COc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2ccccc2)cc1 | CI | 0 |
COc1ccc(N2C(=O)C(=Cc3ccc(N(CCC#N)CCC#N)cc3)N=C2c2ccccc2)c(OC)c1 | CI | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(c3ccccc3)N(c3ccc(C(=O)O)cc3)C2=O)cc1 | CI | 0 |
Cc1nc(Nc2ccccc2)sc1C(=O)CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C | CI | 0 |
CCc1ccccc1NC(=O)C(=O)CC(=O)c1sc(Nc2ccccc2)nc1C | CI | 0 |
CCOc1ccccc1Nc1nc(C)c(C(=O)CC(=O)C(=O)Nc2ccccc2)s1 | CI | 0 |
Cc1cccc(C)c1NC(=O)C(=O)CC(=O)c1sc(Nc2c(C)cccc2C)nc1C | CI | 0 |
Cc1ccc(Nc2nc(C)c(C(=O)CC(=O)C(=O)Nc3c(C)cccc3C(C)(C)C)s2)cc1 | CI | 0 |
Cc1cccc(C)c1Nc1nc(C)c(C(=O)CC(=O)C(=O)Nc2c(C(C)C)cccc2C(C)C)s1 | CI | 0 |
CCc1cccc(C(C)C)c1NC(=O)C(=O)CC(=O)c1sc(Nc2c(CC)cccc2C(C)(C)C)nc1C | CI | 0 |
Cc1ccccc1NC(=O)C(=O)CC(=O)c1sc(Nc2ccccc2[N+](=O)[O-])nc1C | CI | 0 |
Cc1ccc(NC(=O)C(=O)CC(=O)c2sc(Nc3c(C)cccc3C)nc2C)cc1C | CI | 0 |
CCc1ccccc1NC(=O)C(=O)CC(=O)c1sc(Nc2ccccc2Cl)nc1C | CI | 0 |
Cc1nc(Nc2ccccc2[N+](=O)[O-])sc1C(=O)CC(=O)C(=O)Nc1c(C(C)C)cccc1C(C)C | CI | 0 |
Cc1nc(Nc2ccccc2Cl)sc1C(=O)CC(=O)C(=O)Nc1c(Cl)cccc1Cl | CI | 0 |
Cc1cccc(C(C)C)c1NC(=O)C(=O)CC(=O)c1sc(Nc2ccccc2Cl)nc1C | CI | 0 |
CCOc1ccc(Nc2nc(C)c(C(=O)CC(=O)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)s2)cc1 | CI | 0 |
CCOc1ccc(Nc2nc(C)c(C(=O)CC(=O)C(=O)Nc3ccc(C(C)C)cc3C(C)C)s2)cc1 | CI | 0 |
Cc1ccc(Nc2nc(C)c(C(=O)CC(=O)C(=O)Nc3ccc(Cl)cc3)s2)cc1 | CI | 0 |
Cc1coc(C)c1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)C)c1 | CA | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OCC(C)C)c1 | CA | 1 |
CSCCOC(=O)c1cc(NC(=S)c2ccoc2C)ccc1Cl | CA | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OCC(F)(F)F)c1 | CA | 1 |
CON=Cc1cc(NC(=S)c2ccoc2C)ccc1Cl | CA | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(C=NOC(C)C)c1 | CA | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)(C)C)c1 | CA | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(COC(C)(C)C)c1 | CA | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(C=NOC(C)(C)C)c1 | CA | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C(C)C)C(C)C)c1 | CA | 1 |
C=CCON=Cc1cc(NC(=S)c2ccoc2C)ccc1Cl | CA | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(OCC(=O)OC(C)(C)C)c1 | CA | 1 |
COc1ccc(NC(=S)c2ccoc2C)cc1CC(=O)OC(C)C | CA | 1 |
C=CCOc1cc(NC(=S)c2ccoc2C)ccc1OC | CA | 1 |
CC=CCOc1cc(NC(=S)c2ccoc2C)ccc1OC | CA | 1 |
CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl | CA | 1 |
CCC1C(C#N)=C(O)NC(O)=C1C#N | CI | 0 |
CC1=C(C(=O)NCCCN(CCO)CCO)CC(C(=O)NCCCN(CCO)CCO)=C(C)N1 | CI | 0 |
CC1=C(C(=O)N(C(C)C)C(C)C)CC(C(=O)N(C(C)C)C(C)C)=C(C)N1 | CI | 0 |
CCCCCCCCNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCCCCCC)C1 | CI | 0 |
CC1=C(C(=O)NNC(=O)CC#N)CC(C(=O)NNC(=O)CC#N)=C(C)N1 | CI | 0 |
CC1=C(C(=O)NNC(=O)C[N+](C)(C)C)CC(C(=O)NNC(=O)C[N+](C)(C)C)=C(C)N1.[ClH2+] | CI | 0 |
CCCCCCN(CCCCCC)C(=O)C1=C(C)NC(C)=C(C(=O)N(CCCCCC)CCCCCC)C1 | CI | 0 |
CCCCN(CC)C(=O)C1=C(C)NC(C)=C(C(=O)N(CC)CCCC)C1 | CI | 0 |
CCCCNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCC)C1 | CI | 0 |
CCCCN(C)C(=O)C1=C(C)NC(C)=C(C(=O)N(C)CCCC)C1 | CI | 0 |
CCCCCCNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCCCC)C1 | CI | 0 |
CC1=C(C(=O)NCC(C)O)CC(C(=O)NCC(C)O)=C(C)N1 | CI | 0 |
CC1=C(C(=O)NNC(=O)C(N)=O)CC(C(=O)NNC(=O)C(N)=O)=C(C)N1 | CI | 0 |
COCCCNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCOC)C1 | CI | 0 |
CCN(CC)C(=O)C1=C(C)NC(C)=C(C(=O)N(CC)CC)C1 | CI | 0 |
CCOC(=O)C(=O)N1C(C)=C(C(=O)OCC)CC(C(=O)OCC)=C1C | CI | 0 |
N#CCCN(C1=NN(C(=O)CC(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1)c1ccc(Cl)cc1 | CI | 0 |
COc1cccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3ccc(Cl)cc3)CC2c2ccccc2)c1 | CI | 0 |
COc1ccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3ccc(Cl)cc3)CC2c2ccccc2)cc1 | CI | 0 |
Cc1cccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3ccc(Cl)cc3)CC2c2ccccc2)c1 | CI | 0 |
N#CCCN(C1=NN(C(=O)CC(=O)Nc2ccccc2Cl)C(c2ccccc2)C1)c1ccc(Cl)cc1 | CI | 0 |
N#CCCN(C1=NN(C(=O)CC(=O)Nc2cccc(Cl)c2)C(c2ccccc2)C1)c1ccccc1Cl | CI | 0 |
N#CCCN(C1=NN(C(=O)CC(=O)Nc2ccccc2)C(c2ccccc2)C1)c1ccccc1Cl | CI | 0 |
N#CCCN(C1=NN(C(=O)CC(=O)Nc2ccccc2Cl)C(c2ccccc2)C1)c1ccccc1Cl | CI | 0 |
COc1ccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3ccccc3Cl)CC2c2ccccc2)cc1 | CI | 0 |
Cc1cccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3ccccc3Cl)CC2c2ccccc2)c1 | CI | 0 |
Cc1ccccc1NC(=O)CC(=O)N1N=C(N(CCC#N)c2ccccc2Cl)CC1c1ccccc1 | CI | 0 |
Cc1ccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3cccc(C)c3)CC2c2ccccc2)cc1 | CI | 0 |
COc1ccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3cccc(C)c3)CC2c2ccccc2)cc1 | CI | 0 |
Cc1ccccc1N(CCC#N)C1=NN(C(=O)CC(=O)Nc2ccccc2)C(c2ccccc2)C1 | CI | 0 |
Cc1ccccc1N(CCC#N)C1=NN(C(=O)CC(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1 | CI | 0 |
COc1cccc(NC(=O)CC(=O)N2N=C(N(CCC#N)c3ccccc3C)CC2c2ccccc2)c1 | CI | 0 |
O=C(CC1Sc2ccccc2NC1=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
CCc1cccc(C(C)C)c1NC(=O)CC1Sc2ccccc2NC1=O | CI | 0 |
Cc1c(Cl)cccc1NC(=O)CC1Sc2ccccc2NC1=O | CI | 0 |
Cc1ccc(C)c(NC(=O)CC2Sc3ccccc3NC2=O)c1 | CI | 0 |
O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(Cl)c1 | CI | 0 |
O=C(CC1Sc2ccccc2NC1=O)Nc1cc(Cl)ccc1Cl | CI | 0 |
COC(=O)C(=O)C(C(=O)Nc1cccc(C)c1C)C1Sc2ccccc2NC1=O | CI | 0 |
O=C(CC1Sc2ccccc2NC1=O)Nc1ccccc1[N+](=O)[O-] | CI | 0 |
O=C(CC1Sc2ccccc2NC1=O)Nc1ccc(Cl)cc1 | CI | 0 |
Cc1ccc(NC(=O)CC2Sc3ccccc3NC2=O)cc1C | CI | 0 |
Cc1cccc(C(C)C)c1NC(=O)CC1Sc2ccccc2NC1=O | CI | 0 |
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