smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1c(Br)cc(Br)c(OC)c1-c1ccc[nH]1 | 0 |
COc1c(Br)cc(Br)c(OC)c1-c1[nH]c(Br)c(Br)c1Br | 0 |
Oc1c(Br)cc(Br)cc1-c1[nH]c(Br)c(Br)c1Br | 0 |
C=C1N=CNc2c1ncn2C1OC(COC(=O)CCCCCCCCC(=O)OCC2OC(n3cnc4c(O)ncnc43)C(O)C2O)C(O)C1O | 0 |
NC(=O)c1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O | 0 |
O=C(CCCCCCCCC(=O)OCCCn1cc(C(=O)NC(=O)OCc2ccccc2)c(=O)[nH]c1=O)OCCCn1cc(C(=O)NC(=O)OCc2ccccc2)c(=O)[nH]c1=O | 0 |
O=S1(=O)CCCS(=O)(=O)C(c2ccccc2)=C1c1ccccc1 | 0 |
Cc1oc2c(c1C(=O)c1ccccc1)C(=O)c1ccccc1C2=O | 0 |
Cc1ccccc1NC(=O)c1c(C)oc2c1C(=O)c1ccccc1C2=O | 0 |
O=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccccc1 | 0 |
O=C(c1nc2ccccc2nc1O)C(O)c1ccccc1 | 0 |
CC(=Cc1ccccc1)C(O)C(=O)c1nc2ccc(Cl)cc2nc1O | 0 |
COc1cc(C(O)C(=O)c2nc3ccc([N+](=O)[O-])cc3nc2O)ccc1O | 0 |
O=C(Nc1cccc([N+](=O)[O-])c1)C(=NNC(=O)c1ccncc1)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
O=C(NN=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccc([N+](=O)[O-])cc1)c1ccncc1 | 0 |
O=C(Cc1ccccc1)NN=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccco1 | 0 |
O=C(Cc1ccccc1)NN=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccccc1Cl | 0 |
Cc1ccc(S(=O)(=O)NN=C(C(=O)Nc2cccc([N+](=O)[O-])c2)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 | 0 |
NNC(=S)NN=C(C(=O)Nc1ccc([N+](=O)[O-])cc1)c1nc2ccc([N+](=O)[O-])cc2nc1O | 0 |
N=C(N)NN=C(Cc1ccccc1)NN | 0 |
COc1ccc(C(=NO)C(c2ccc(OC)cc2)C2C(=O)Oc3ccccc32)cc1 | 0 |
CCC(C(=NNC(=O)C[N+](C)(C)C)c1ccccc1)C1OC(=O)c2ccccc21.[Cl-] | 0 |
Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc([N+](=O)[O-])cc3nc2O)C(O)c2ccc(C(O)C(=NNS(=O)(=O)c3ccc(C)cc3)c3nc4ccc([N+](=O)[O-])cc4nc3O)cc2)cc1 | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc(Cl)cc2)=NNC(=N)N)s1 | 0 |
O=C(NN=C(C1=Nc2ccc(Cl)cc2NC1O)C(O)C=Cc1ccccc1)c1ccncc1 | 0 |
NC(=O)NN=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccco1 | 0 |
N=C(N)NN=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccc([N+](=O)[O-])cc1 | 0 |
CC(O)c1ccc(C(O)C(=NNC(=O)c2ccncc2)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 | 0 |
COc1ccc(C(=NNC(N)=O)C(c2ccc(OC)cc2)C2C(=O)Oc3ccccc32)cc1 | 0 |
COC(=O)NN=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccc([N+](=O)[O-])cc1 | 0 |
CN(C)N=C(c1nc2ccc([N+](=O)[O-])cc2nc1O)C(O)c1ccco1 | 0 |
CC(=O)NNc1nc(C)c(C(C=Cc2ccc(Cl)cc2)=NNS(=O)(=O)c2ccc(C)cc2)s1 | 0 |
CC(C)C(OC(=O)c1cc(NC(=S)c2ccccc2)ccc1Cl)C(C)C | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC2CCCC2)c1 | 1 |
CC(C)(C)OC(=O)c1cc(NC(=S)c2ccccc2)ccc1Cl | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(C=NOC(C)C)c1 | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C)(C)C)c1 | 1 |
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC.[NaH] | 0 |
COC(=O)N1CC2CC(=O)OCC2C1CO | 0 |
CC12CCC3(C1)C(CC2=O)CC(OC(=O)c1ccccc1)C1C(C)(C(=O)O)CCCC13C | 0 |
CC12CCC3(C1)C(CC2=O)CC(OC(=O)c1ccccc1)C1C(C)(CO)CCCC13C | 0 |
CNC1C(O)CC(OC2CC=C(C)CC(C)=CC=CCCC(C)CNC(=O)C=CC=CC2C)OC1C | 0 |
Clc1ccc(-c2nnc3n2NC(c2ccccc2)S3)c(Cl)c1 | 0 |
Cn1c(=O)c(C(=O)NC(=O)OCc2ccccc2)cn(CCCOC(=O)CCCCCCCCC(=O)OCCCn2cc(C(=O)NC(=O)OCc3ccccc3)c(=O)n(C)c2=O)c1=O | 0 |
Cc1ccc(C2=C(c3ccccc3)C(Br)(c3ccccc3)C(c3ccccc3)=C2c2ccc(C)cc2)cc1 | 0 |
COC1N(C2CC(N=[N+]=[NH2+])C(CO)O2)C(=O)NC(=O)C1(C)Br | 1 |
COC1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)C1(C)I | 1 |
COC1C2OC(c3ccccc3)OC2C(OC)C2C3c4ccccc4C(c4ccccc43)C12 | 0 |
CN(C)CCNC(=O)c1cccc(C(=O)Nc2ccccc2)c1[N+](=O)[O-].Cl | 0 |
CN(C)CCNC(=O)c1cccc(N(C)C(=O)c2ccccc2)c1[N+](=O)[O-].Cl | 0 |
Cc1ccc([N+](=O)[O-])c2c(NCCC[N+](C)(C)O)ccnc12.Cl.[Cl-] | 0 |
CCc1ccc2nccc(NCCCN(C)C)c2c1[N+](=O)[O-].Cl | 0 |
Cc1cccc(C(=O)NCCN(C)C)c1[N+](=O)[O-].Cl | 0 |
CCc1cccc(C(=O)NCCN(C)C)c1[N+](=O)[O-].Cl | 0 |
CC(C)c1cccc(C(=O)NCCN(C)C)c1[N+](=O)[O-].Cl | 0 |
CN(C)CCNC(=O)c1cccc(C(C)(C)C)c1[N+](=O)[O-].Cl | 0 |
CC1(C)CC2=C(CC3C4C=C5CC(C)(C)OC(=O)C5(C4)C23)C(=O)O1 | 0 |
O=C(O)C1CSC(C(O)C(O)C(O)CO)N1 | 0 |
CCNC(=O)CCN(C(=O)O)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 | 0 |
CC(C)NC(=O)CCN(C(=O)O)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 | 0 |
CCCCNC(=O)CCN(C(=O)O)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 | 0 |
CCCCCCNC(=O)CCN(C(=O)O)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1 | 0 |
O=C(CCN(C(=O)O)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)NC1CCCCC1 | 0 |
O=C(CCN(C(=O)O)S(=O)(=O)c1ccc(NC(=O)c2ccccc2)cc1)Nc1ccccc1 | 0 |
Cc1ccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccccc3C(=O)O)c2C)cc1 | 0 |
COc1ccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccccc3C(=O)O)c2C)cc1 | 0 |
COc1ccccc1NC(=O)CC(=O)n1nc(C)c(N=Nc2ccccc2C(=O)O)c1C | 0 |
Cc1nn(C(=O)CC(=O)Nc2ccc(Cl)cc2)c(C)c1N=Nc1ccccc1C(=O)O | 0 |
N#CCCN(CCC#N)c1ccc(C=C2N=C(COc3ccc(Cl)cc3Cl)OC2=O)cc1 | 0 |
COc1ccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccccc3C(=O)O)c2-c2ccccc2)cc1 | 0 |
Cc1ccc(NC(=O)CC(=O)n2nc(-c3ccccc3)c(N=Nc3ccccc3C(=O)O)c2-c2ccccc2)cc1 | 0 |
N#CC(=N)Nc1ccccc1 | 0 |
CCN=C(C#N)NCC | 0 |
CC(C)c1cccc(C(C)C)c1NC(=N)C#N | 0 |
CCN(C(=N)C#N)c1ccccc1 | 0 |
CC(=O)C1=C2SCCN2C(=O)CC1 | 0 |
CCOP(=O)(OCC)OC(C#N)c1ccc(-c2ccccc2)cc1 | 0 |
CCCCCCCCCCNc1nc(F)nc(Nc2cc3ccc(OC)cc3oc2=O)n1 | 0 |
Cc1ccc(S(=O)(=O)NN=C(c2nc3ccc([N+](=O)[O-])cc3nc2O)C(O)c2ccc([N+](=O)[O-])cc2)cc1 | 0 |
O=[N+]([O-])c1ccc(C(O)C(=NNO)c2nc3ccc([N+](=O)[O-])cc3nc2O)cc1 | 0 |
COc1ccc(C(=NNC(=N)N)C(c2ccc(OC)cc2)C2OC(=O)c3ccccc32)cc1 | 0 |
ON=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccc(Cl)cc1Cl | 0 |
NC(=S)NN=C(CC1OC(=O)c2ccccc21)c1ccc(Cl)cc1 | 0 |
C=C(c1nc2ccc(Cl)cc2nc1O)C(O)c1ccc(C(O)C(=O)c2nc3ccc(Cl)cc3nc2O)cc1 | 0 |
CN(C)CC(C(Cc1ccccc1)=NNC(=S)NN)c1ccccc1 | 0 |
CC(C)(C)NNc1c([N+](=O)[O-])cnn(-c2ccccc2)c1=O | 0 |
COC(=O)NNc1c([N+](=O)[O-])cnn(-c2ccccc2)c1=O | 0 |
O=c1c(NO)c([N+](=O)[O-])cnn1-c1ccccc1 | 0 |
NC(=S)NNc1c([N+](=O)[O-])cnn(-c2ccccc2)c1=O | 0 |
CC(C)(C)NN=C1C(C)(C)C(=NNC(C)(C)C)C1(C)C | 0 |
COC(=O)NN=Cc1oc(-c2ccccc2)c(-c2ccccc2)c1[N+](=O)[O-] | 0 |
O=[N+]([O-])c1c(C=Nc2ccccc2)oc(-c2ccc3c(c2)OCO3)c1-c1ccc2c(c1)OCO2 | 0 |
COc1ccc(-c2oc(C=Nc3ccccc3)c([N+](=O)[O-])c2-c2ccc(OC)c(OC)c2)cc1OC | 0 |
CCCCN(CCCC)CC(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)=NNC(=O)c1ccncc1 | 0 |
CCCCN(CCCC)CC(C(=O)Nc1ccccc1)C(C)=NNC(=O)c1ccncc1 | 0 |
CC1(C)C(=O)C(C)(C)C1=NNC(N)=S | 0 |
CC1(C)C(=O)C(C)(C)C1=NN | 0 |
CCN(CC)CC(C(=O)Nc1c(C)cccc1C)C(C)=NNC(=O)C[N+](C)(C)C.[Cl-] | 0 |
CC1(C)C(=NNC(=N)N)C(C)(C)C1=NNC(=N)N | 0 |
CC1(C)C(=NNC(=O)C[N+](C)(C)C)C(C)(C)C1=NNC(=O)C[N+](C)(C)C.[Cl-] | 0 |
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