smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
N#Cc1c(C(N)=O)ncn1Cc1ccccc1 | CI | 0 |
NCc1c(C(N)=O)ncn1Cc1ccccc1 | CI | 0 |
CC(=O)NCc1c(C(N)=O)ncn1Cc1ccccc1 | CI | 0 |
NC(=O)NCc1c(C(N)=O)ncn1Cc1ccccc1 | CI | 0 |
NC(=O)c1ncn(Cc2ccccc2)c1CNC(N)=S | CI | 0 |
CCONC(=N)c1ncn(Cc2ccccc2)c1NCC(OCC)OCC | CI | 0 |
COC(=N)c1ncn(Cc2ccccc2)c1N | CI | 0 |
NC(=O)C(=O)c1ncn(Cc2ccccc2)c1N | CI | 0 |
O=C1C(N=Nc2ccccc2)Sc2nc3ccccc3n21 | CI | 0 |
Cc1ccc(N=NC2Sc3nc4ccccc4n3C2=O)cc1 | CI | 0 |
Cc1cccc(N=NC2Sc3nc4ccccc4n3C2=O)c1 | CI | 0 |
O=C1C(N=Nc2ccc(Cl)cc2)Sc2nc3ccccc3n21 | CI | 0 |
O=C1C(N=Nc2ccc(Br)cc2)Sc2nc3ccccc3n21 | CI | 0 |
O=C1C(N=Nc2ccc([N+](=O)[O-])cc2)Sc2nc3ccccc3n21 | CI | 0 |
O=C(O)c1ccc(N=NC2Sc3nc4ccccc4n3C2=O)cc1 | CI | 0 |
CCOC(=O)c1ccc(N=NC2Sc3nc4ccccc4n3C2=O)cc1 | CI | 0 |
NS(=O)(=O)c1ccc(N=NC2Sc3nc4ccccc4n3C2=O)cc1 | CI | 0 |
CCN(CC)CCOC(=O)c1ccc(N=NC2Sc3nc4ccccc4n3C2=O)cc1 | CI | 0 |
CN(C)c1c(-c2ccc(Cl)cc2)cc(-c2ccccc2)nc1O | CI | 0 |
COc1ccc(-c2cc(-c3ccccc3)nc(O)c2N(C)C)cc1 | CI | 0 |
CN(C)c1c(-c2ccccc2)cc(-c2ccccc2)nc1O | CI | 0 |
N#Cc1c(-c2ccccc2)cc(-c2ccccc2)nc1O | CI | 0 |
Cc1ccc(-c2cc(-c3ccccc3)c(C#N)c(O)n2)cc1 | CI | 0 |
COc1ccc(-c2cc(-c3ccccc3)c(C#N)c(O)n2)cc1 | CI | 0 |
N#Cc1c(-c2ccccc2)cc(-c2ccc(N)cc2)nc1O | CI | 0 |
Cc1cc(Cl)c(O)c(-c2cc(-c3ccccc3O)c(C#N)c(N)n2)c1 | CI | 0 |
N#Cc1c(-c2ccccc2)cc(-c2ccc(Cl)cc2)nc1S | CI | 0 |
COc1ccc(-c2cc(-c3ccccc3)nc(S)c2C#N)cc1 | CI | 0 |
Brc1csnn1 | CI | 0 |
COC(=O)c1csnn1 | CI | 0 |
CNC(=S)c1nnsc1N | CI | 0 |
CC(C)=NNc1snnc1C(N)=O | CI | 0 |
CCOC(=O)c1nnsc1NN=C(C)C | CI | 0 |
CCOC(=O)c1nnsc1NC(=O)NN | CI | 0 |
NC(=O)c1nnsc1NN=O | CI | 0 |
NC(=O)c1nnsc1NC=O | CI | 0 |
CN(C)C(=O)c1nnsc1NN=O | CI | 0 |
CCOC(=O)c1nnsc1NN | CI | 0 |
c1nn2cnnc2s1 | CI | 0 |
Cc1nn2cnnc2s1 | CI | 0 |
Cc1nnc2scnn12 | CI | 0 |
CS(=O)(=O)Oc1nn2c(OS(C)(=O)=O)nnc2s1 | CI | 0 |
Cc1nn2c(C(=O)O)nnc2s1 | CI | 0 |
Cc1nnc2sc(C(=O)O)nn12 | CI | 0 |
CCOC(=O)c1nn2c(C)nnc2s1 | CI | 0 |
Cc1nnc2sc(NN)nn12 | CI | 0 |
Cc1nnc2sc(Cl)nn12 | CI | 0 |
CCOC(CNc1nn2c(C)nnc2s1)OCC | CI | 0 |
COc1ccc(NC(=S)NN=C2C(=O)Nc3c(Cl)cc(Cl)cc32)cc1 | CI | 0 |
O=C1Nc2ccccc2C1=NNC(=S)Nc1ccccc1Cl | CI | 0 |
O=C1Nc2ccccc2C1=NNC(=S)Nc1cccc(Cl)c1 | CI | 0 |
O=C1Nc2ccccc2C1=NNC(=S)Nc1ccc(Cl)cc1 | CI | 0 |
Cc1ccccc1NC(=S)NN=C1C(=O)Nc2ccccc21 | CI | 0 |
Cc1cccc(NC(=S)NN=C2C(=O)Nc3ccccc32)c1 | CI | 0 |
Cc1ccc(NC(=S)NN=C2C(=O)Nc3ccccc32)cc1 | CI | 0 |
COc1ccccc1NC(=S)NN=C1C(=O)Nc2ccccc21 | CI | 0 |
O=C1Nc2ccccc2C1=NNC(=S)Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
COc1ccc(NC(=S)NN=C2C(=O)Nc3ccccc32)cc1 | CI | 0 |
CN1C(=O)C(=NNC(N)=S)c2ccccc21 | CI | 0 |
CCOC(=O)C(=CNC(=S)NN=C1C(=O)Nc2ccccc21)C(=O)OCC | CI | 0 |
NC(=O)C(=CNC(=S)NN=C1C(=O)Nc2ccccc21)C(N)=O | CI | 0 |
N#CC(=CNC(=S)NN=C1C(=O)Nc2ccccc21)C(N)=O | CI | 0 |
CCOP(=O)(OCC)C(=CNC(=S)NN=C1C(=O)Nc2ccccc21)C(=O)OC | CI | 0 |
CCCNC(=S)NN=C1C(=O)Nc2ccccc21 | CI | 0 |
CCN(CC)C(=S)NN=C1C(=O)Nc2ccccc21 | CI | 0 |
CNC(=N)NN=C1C(=O)Nc2ccccc21 | CI | 0 |
CC(=O)NC(=NN=C1C(=O)Nc2ccc(C)cc21)NC(C)=O | CI | 0 |
CCOC(=O)C(=O)NN=C1C(=O)Nc2ccccc21 | CI | 0 |
N=C(N)Cc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(CC(=N)N)cc3)cc2)cc1 | CI | 0 |
CN=C(NC)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=NC)NC)c(C)c3)cc2)cc1C | CI | 0 |
N=C(NN)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=N)NN)cc3)cc2)cc1 | CI | 0 |
O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccc(C(=O)Nc2ccc(C(=O)O)c(O)c2)cc1 | CI | 0 |
CNC(=NCCCOC)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=NCCCOC)NC)cc3)c([N+](=O)[O-])c2)cc1 | CI | 0 |
CCN=C(c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=NCC)N(CC)CC)cc3)cc2)cc1)N(CC)CC | CI | 0 |
N=C(N)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=N)N)cc3)c(N)c2)cc1 | CM | 1 |
CCN(CCCl)c1cc(CN(C)C)cc(NC(=O)c2ccc(C(=O)Nc3cc(CN(C)C)cc(N(CC)CCCl)c3)cc2)c1.Cl | CI | 0 |
CCN(CCCl)c1cc(C[N+](C)(C)[O-])cc(NC(=O)c2ccc(C(=O)Nc3cc(C[N+](C)(C)[O-])cc(N(CC)CCCl)c3)cc2)c1 | CI | 0 |
C[N+](C)([O-])Cc1cccc(NC(=O)c2ccc(C(=O)Nc3cccc(C[N+](C)(C)[O-])c3)cc2)c1 | CI | 0 |
C=C(C)CN(CC(=C)C)C(=N)OCC1CCCO1 | CI | 0 |
COC1OC(CO)C(N=C(C)C)C1O | CI | 0 |
COC1OC(CS)C(N)C1OS(C)(=O)=O | CI | 0 |
NCC(=O)NC1OC(COP(=O)(O)O)C(O)C1O | CI | 0 |
CC1(C)OCCC1[Si](C)(C)C | CI | 0 |
C[As+](C)(C)CC1OC(OCC(O)COS(=O)(=O)[O-])C(O)C1O | CI | 0 |
C=CCCCCCCCC(O)C1CC(O)C(CCCCC)O1 | CI | 0 |
COC1OC(CO)C(O)C1N | CI | 0 |
O=P(O)(O)CC1OC(CO)C(O)C1O | CI | 0 |
CON(C)C(=O)C1CCCO1 | CI | 0 |
Nc1ccc(S(=O)(=O)NC(CSSCC(NS(=O)(=O)c2ccc(N)cc2)C(=O)O)C(=O)O)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NC(CSSCC(NS(=O)(=O)c2ccc(C)cc2)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1 | CI | 0 |
O=S(=O)(NCCSSCCNS(=O)(=O)c1ccccc1)c1ccccc1 | CI | 0 |
O=S(=O)(NCCSSCCNS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | CI | 0 |
O=S(=O)(NCCSSCCNS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1 | CI | 0 |
COc1ccc(S(=O)(=O)NCCSSCCNS(=O)(=O)c2ccc(OC)cc2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(S(=O)(=O)NCCSSCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 | CI | 0 |
CC(=O)Nc1ccc(S(=O)(=O)NCCSSCCNS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1 | CI | 0 |
Cc1ccc(S(=O)(=O)NCCSSCCNS(=O)(=O)c2ccc(C)cc2)cc1 | CI | 0 |
Nc1ccc(S(=O)(=O)NCCSSCCNS(=O)(=O)c2ccc(N)cc2)cc1 | CI | 0 |
CCCCCc1cc(O)cc2c1Oc1cc(O)cc(C(=O)CCCC)c1C(=O)O2 | CI | 0 |
COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(C=O)c1O2 | CI | 0 |
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