smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1cc(Br)c(N2C3=C(CC4=C2CCCC4=O)C(=O)CCC3)c(Br)c1 | CI | 0 |
O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1cccc([N+](=O)[O-])c1 | CI | 0 |
O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccccc1C(=O)O | CI | 0 |
CC1C2=C(CCCC2=O)N(c2ccc(Cl)cc2)C2=C1C(=O)CCC2 | CI | 0 |
CC1(C)[CH-][N+](=O)C(C)(C)N1O | CI | 0 |
C[C-]1[N+](=O)C(C)(C)N(N=O)C1(C)C | CI | 0 |
CC1(C)[C-](CBr)[N+](=O)C(C)(C)N1O | CI | 0 |
C[C-]1[N+](=O)C(C)(C)N(O)C1(C)C | CI | 0 |
CC1(C)[C-](C=NO)[N+](=O)C(C)(C)N1O | CI | 0 |
CC1(C)[CH-][N+](=O)C(C)(C)N1 | CI | 0 |
CC[C-]1[N+](=O)C(C)(C)NC1(C)C | CI | 0 |
CC1(C)[C-](C#N)[N+](=O)C(C)(C)N1O | CI | 0 |
CC(=O)N=C1N(C)C(=Cc2ccc(Cl)cc2Cl)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
CC(=O)N=C1N(C)C(=Cc2cccc(Cl)c2Cl)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
CC(=O)N=C1N(C)C(=Cc2ccc(NC(C)=O)cc2)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
COc1ccc(C=C2C(=O)N(C=C3C(=O)Oc4ccccc4C3=O)C(=NC(C)=O)N2C)cc1OC | CI | 0 |
CC(=O)N=C1N(C)C(=Cc2ccccc2Cl)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
CC(=O)N=C1N(C)C(=Cc2ccc(OC(C)=O)cc2)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
CCOc1ccc(C=C2C(=O)N(C=C3C(=O)Oc4ccccc4C3=O)C(=NC(C)=O)N2C)cc1 | CI | 0 |
CC(=O)N=C1N(C)C(=Cc2cccc([N+](=O)[O-])c2)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
CC1=CC(=O)C(=CNC(N)=S)C(=O)O1 | CI | 0 |
CC1=CC(=O)C(=CNC(=O)NN)C(=O)O1 | CI | 0 |
CC(=O)NNC(=S)NC=C1C(=O)C=C(C)OC1=O | CI | 0 |
CC1=CC(=O)C(=CNC(=S)C(N)=S)C(=O)O1 | CI | 0 |
CC(=S)NC=C1C(=O)C=C(C)OC1=O | CI | 0 |
CCCNC(=S)NC=C1C(=O)C=C(C)OC1=O | CI | 0 |
CCCCCCCCCCCCCCCCCCNC(=S)NC=C1C(=O)C=C(C)OC1=O | CI | 0 |
CCCCNC(=S)NC=C1C(=O)C=C(C)OC1=O | CI | 0 |
CC1=NC(=Cc2ccccc2O)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
CC1=NC(=Cc2ccc(O)cc2)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
CC1=NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
CC1=NC(=Cc2ccc(Cl)cc2)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
COc1cc(C=C2N=C(C)N(n3c(-c4ccccc4)nc4ccccc4c3=O)C2=O)cc(OC)c1OC | CI | 0 |
CC1=NC(=Cc2cccc(Cl)c2)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
COc1cccc(C=C2N=C(C)N(n3c(-c4ccccc4)nc4ccccc4c3=O)C2=O)c1 | CI | 0 |
CC1=NC(=Cc2cc(Br)cc(Br)c2)C(=O)N1n1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
O=C1C(=Cc2ccccc2)N=C(c2ccccc2)N1n1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
O=C1C(=Cc2ccccc2O)N=C(c2ccccc2)N1n1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
O=C1C(=Cc2ccc(O)cc2)N=C(c2ccccc2)N1n1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
COc1cc(C=C2N=C(c3ccccc3)N(n3c(-c4ccccc4)nc4ccccc4c3=O)C2=O)cc(OC)c1OC | CI | 0 |
O=C1C(=Cc2cccc(Cl)c2)N=C(c2ccccc2)N1n1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
COc1cccc(C=C2N=C(c3ccccc3)N(n3c(-c4ccccc4)nc4ccccc4c3=O)C2=O)c1 | CI | 0 |
O=C1C(=Cc2cccc(O)c2)N=C(c2ccccc2)N1n1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
O=C1C(=Cc2ccccc2[N+](=O)[O-])N=C(c2ccccc2)N1n1c(-c2ccccc2)nc2ccccc2c1=O | CI | 0 |
CCOc1ccc(C2Oc3c(cccc3OC)C=C2[N+](=O)[O-])cc1OCC | CI | 0 |
COc1ccc(C2Oc3ccc(Cl)cc3C=C2[N+](=O)[O-])cc1 | CI | 0 |
COc1ccc(C2Oc3c(cccc3OC)C=C2[N+](=O)[O-])cc1 | CI | 0 |
COc1cccc2c1OC(c1ccc(Cl)cc1)C([N+](=O)[O-])=C2 | CI | 0 |
N#Cc1ccc(C2Oc3ccc(Cl)cc3C=C2[N+](=O)[O-])cc1 | CI | 0 |
COc1cccc2c1OC(c1ccc(C#N)cc1)C([N+](=O)[O-])=C2 | CI | 0 |
COc1ccc(C2Oc3c(cccc3OC)C=C2[N+](=O)[O-])cc1OC | CI | 0 |
COc1ccc(C2Oc3ccc(Cl)cc3C=C2[N+](=O)[O-])cc1OC | CI | 0 |
CC1C2CC(CC2=NO)C1(C)C | CI | 0 |
CC12CC(CC1=NO)C(C)(C)C2 | CI | 0 |
CC12CCC(CC1=NNC(N)=O)C2(C)C | CI | 0 |
CC1(C)C(=NNC(N)=O)C2CCC1C2 | CI | 0 |
COC(=O)CCC1(C)C2CCC1(C)C(=NO)C2 | CI | 0 |
COC(=O)CCC1(C)C2CCC1C(=NO)C2 | CI | 0 |
CC1(C)C(=NO)C2(OS(=O)(=O)C(F)(F)F)CCC1C2 | CI | 0 |
CC1(C)C(=NO)C2(C#N)CCC1C2 | CI | 0 |
NCCCCNCCCNC(=O)c1csc(-c2nc(CCN)sc2Cl)n1 | CI | 0 |
Cl.NCCCCNCCCNC(=O)c1nc(-c2csc(CCN)n2)sc1Cl | CI | 0 |
Cl.NCCCCNCCCNC(=O)c1nc(-c2nc(CCN)sc2Cl)sc1Cl | CI | 0 |
COC(=O)c1csc(-c2csc(CCNC(=O)OC(C)(C)C)n2)n1 | CI | 0 |
COC(=O)c1csc(-c2nc(CCNC(=O)OC(C)(C)C)sc2Br)n1 | CI | 0 |
COC(=O)c1nc(-c2nc(CCNC(=O)OC(C)(C)C)sc2Cl)sc1Cl | CI | 0 |
CCCCCCC(CCl)c1sc(-c2csc(CCNC(=O)OC(C)(C)C)n2)nc1C(=O)OC | CI | 0 |
CSCCCNC(=O)c1csc(-c2csc(C(CNC(=O)OC(C)(C)C)CNC(=O)OC(C)(C)C)n2)n1 | CI | 0 |
O=C1CSC(c2c[nH]c3ccccc23)N1c1cccc(Cl)c1 | CI | 0 |
O=C1CSC(c2c[nH]c3ccccc23)N1c1ccc(Cl)cc1 | CI | 0 |
COc1ccccc1N1C(=O)CSC1c1c[nH]c2ccccc12 | CI | 0 |
COc1cccc(N2C(=O)CSC2c2c[nH]c3ccccc23)c1 | CI | 0 |
COc1ccc(N2C(=O)CSC2c2c[nH]c3ccccc23)cc1 | CI | 0 |
O=C1CSC(c2c[nH]c3ccccc23)N1c1ccccc1[N+](=O)[O-] | CI | 0 |
O=C1CSC(c2c[nH]c3ccccc23)N1c1cccc([N+](=O)[O-])c1 | CI | 0 |
O=C1CSC(c2c[nH]c3ccccc23)N1c1ccc(Cl)cc1Cl | CI | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(=Cc2ccccc2)SC1=Nc1ccccc1 | CI | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(=Cc2ccccc2O)SC1=Nc1ccccc1 | CI | 0 |
COc1ccc(C=C2SC(=Nc3ccccc3)N(NC(=O)Cc3ccccc3)C2=O)cc1 | CI | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(=Cc2ccc(O)cc2)SC1=Nc1ccccc1 | CI | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=Nc1ccccc1 | CI | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(=Cc2cccc([N+](=O)[O-])c2)SC1=Nc1ccccc1 | CI | 0 |
O=C(Cc1ccccc1)NN1C(=O)C(=Cc2cccc(O)c2)SC1=Nc1ccccc1 | CI | 0 |
COc1ccc(C=C2SC(=Nc3ccccc3)N(NC(=O)Cc3ccccc3)C2=O)c(OC)c1 | CI | 0 |
Cc1cc(O)nc(NNC(C#N)c2ccccc2O)n1 | CI | 0 |
Cc1cc(O)nc(NNC(C#N)c2ccc(O)cc2)n1 | CI | 0 |
Cc1cc(O)nc(NNC(C#N)c2cccc(O)c2)n1 | CI | 0 |
Cc1cc(O)nc(NNC(C#N)c2ccc([N+](=O)[O-])cc2)n1 | CI | 0 |
Cc1cc(O)nc(NNC(C#N)c2cccc([N+](=O)[O-])c2)n1 | CI | 0 |
COc1ccc(C(C#N)NNc2nc(C)cc(O)n2)cc1OC | CI | 0 |
Cc1cc(O)nc(NNC(C#N)c2ccc(N(C)C)cc2)n1 | CI | 0 |
COc1cc(C(C#N)NNc2nc(C)cc(O)n2)cc(OC)c1OC | CI | 0 |
CC(=NNC(=N)N)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CC(=NO)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CC(=NNC(N)=O)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CC(=NN(C)C)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CCC1CCCCN1CC(C(C)=O)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CC(=NN)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
CC(=O)C(CN1CCCCC1)C(c1ccccc1)c1c(O)c2ccccc2oc1=O.Cl | CI | 0 |
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