smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CN(C)CCc1c2c(nc3ccccc13)C(=O)c1ccccc1C2=O | 0 |
O=C1c2ccccc2-c2nccc3c2c1nc1ccccc13 | 0 |
CC(C)Cn1cnc2c(Cl)nc3ccccc3c21 | 0 |
CCN(CC)CCCNc1nc2ccccc2c2c1ncn2CC(C)C | 0 |
CC(C)Cn1cnc2c(NCC(C)O)nc3ccccc3c21 | 0 |
CCCCNc1nc2ccccc2c2c1ncn2CC(C)C | 0 |
Nc1ncnc2c1ncn2C1CC1CO | 0 |
CCCCCCCCCCCCCCCCP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.[NaH] | 0 |
CCCCCCCCCCCCCCCCOP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.[NaH] | 0 |
CCCCCCCCCCCCCCCCOCC(Cl)CP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O.[NaH] | 0 |
COc1cc(NC=O)c2c(c1)SC(c1ccccc1)C(=O)N2 | 0 |
COc1cc2c3c(c1)nnn3C(=O)C(c1ccccc1)S2 | 0 |
COc1cc2c3c(c1)SC(c1ccccc1)C(=O)N3CCN2 | 0 |
COc1cc2c(c([N+](=O)[O-])c1)NC(=O)CCS2 | 0 |
COc1cc(N)c2c(c1)SCCC(=O)N2 | 0 |
COc1cc(NC=O)c2c(c1)SC(C)C(=O)N2 | 1 |
COc1cc2c3c(c1)nnn3C(=O)C(C)S2 | 0 |
COc1cc(N)c2c(c1)SC(c1ccccc1)C(=O)N2 | 0 |
COc1cc2c3c(c1)[nH]c(=S)n3C(=O)C(c1ccccc1)S2 | 0 |
COc1cc2c3c(c1)nc(C)n3C(=O)C(c1ccccc1)S2 | 0 |
Cc1coc2c1C(O)C1(C)C(C)CCCC1C2 | 0 |
CC=C(C)C(=O)OC1c2c(C)coc2CC2CCC(O)C(C)C21C | 0 |
Cc1coc2c1CC1(C)C(C)CCCC1C2O | 0 |
CC=C(C)C(=O)OC1CC(C)C2(C)Cc3c(C)coc3C(O)C2C1 | 0 |
CSC=CC(=O)OC1CC(C)C2(C)Cc3c(C)coc3C(O)C2C1 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1 | 0 |
CCOP(=O)(OCC)C(C#N)=Cc1nccn1C | 0 |
CSc1nc(NC2CCCC2)c2cc[nH]c2n1 | 0 |
CSc1nc(O)c2cc[nH]c2n1 | 0 |
CCC(C=Cc1ccccc1)=NNC(=S)NN=C(C=Cc1ccccc1)CC | 0 |
COC(=O)c1cc(CN(C)C)c(O)c(CN(C)C)c1.Cl | 0 |
Cc1nc(C)c(N2CCNCC2)c(O)n1 | 0 |
Cc1nc(C)c(N2CCN(Cc3ccccc3)CC2)c(O)n1 | 0 |
Cc1nc(C)c(N2CCN(C#N)CC2)c(O)n1 | 0 |
Cc1nc(C)c(N2CCN(C(=O)O)CC2)c(O)n1 | 0 |
CCOC(=O)N1CCN(c2c(C)nc(C)nc2O)CC1 | 0 |
Cc1nc(C)c(N2CCN(CN)CC2)c(O)n1 | 0 |
Cc1nc(C)c(N2CCN(S(N)(=O)=O)CC2)c(O)n1 | 0 |
Cc1nc(C)c(N2CCN(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)c(O)n1 | 0 |
Cc1nc(C)c(N2CCN([N+](=O)[O-])CC2)c(O)n1 | 0 |
CCOC(=O)CCC(NC(=O)N1CCN(c2c(C)nc(C)nc2O)CC1)C(=O)OCC | 0 |
Cc1nc(C)c(N2CCN(C(=O)NC(CCC(=O)O)C(=O)O)CC2)c(O)n1 | 0 |
Cc1nc(N)c(N2CCNCC2)c(O)n1 | 0 |
Cc1nc(N)c(N2CCN(Cc3ccccc3)CC2)c(O)n1 | 0 |
Cc1nc(N)c(N2CCN(C#N)CC2)c(O)n1 | 0 |
Cc1nc(N)c(N2CCN(C(=O)O)CC2)c(O)n1 | 0 |
CCOC(=O)N1CCN(c2c(N)nc(C)nc2O)CC1 | 0 |
Cc1nc(N)c(N2CCN(CN)CC2)c(O)n1 | 0 |
Cc1nc(N)c(N2CCN(S(N)(=O)=O)CC2)c(O)n1 | 0 |
Cc1nc(N)c(N2CCN(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)c(O)n1 | 0 |
Cc1nc(N)c(N2CCN([N+](=O)[O-])CC2)c(O)n1 | 0 |
CC(=O)N1c2ccccc2C2=NN=C(N(C)C)SC21 | 0 |
CC(=O)N1c2ccccc2C2=NN(C)C(=N)SC21 | 0 |
CC(C)c1c(P(=O)(c2ccccc2)c2ccccc2)n(C)c2ccccc12 | 0 |
O=C(c1ccccc1)N1N=C(C(F)(F)F)CC1(O)C(F)(F)F | 0 |
O=C(O)c1cc(C=Cc2ccc(N=Nc3c(O)cc(O)cc3C(=O)O)c(C(=O)O)c2)ccc1N=Nc1c(O)cc(O)cc1C(=O)O | 1 |
O=C(O)c1cc(C=Cc2ccc(N=Nc3c(O)cc(O)cc3C(=O)O)c(C(=O)O)c2)ccc1N=Nc1c(O)cc(O)cc1C(=O)O.[NaH] | 1 |
O=Cc1cc(C(=O)Nc2ccc(C=Cc3ccc(NC(=O)c4cc(C=O)c5cccnc5c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(O)c2ncccc12.[NaH] | 1 |
CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCCn4ccc(CO)c4CO)cn3C)cn2C)cn1C | 0 |
CC(=O)Oc1ccc(-c2cc3ccccc3oc2=O)cc1OC(C)=O | 0 |
CC(=O)Oc1ccc2cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)c(=O)oc2c1 | 0 |
CC(=O)Oc1ccc(-c2cc3ccccc3oc2=O)cc1 | 0 |
CC(=O)Oc1ccc(-c2cc3ccc(OC(C)=O)cc3oc2=O)cc1 | 0 |
CC(=O)Oc1ccccc1-c1cc2ccccc2oc1=O | 0 |
CC(=O)Oc1ccc2cc(-c3ccccc3OC(C)=O)c(=O)oc2c1 | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Br)=C(N1CCOCC1)N1CCOCC1 | 0 |
O=[N+]([O-])C(=C(Nc1ccccc1)Nc1ccccc1)C(Cl)=C(Cl)Br | 0 |
Cc1ccc(NC(Nc2ccc(C)cc2C)=C(C=C(Cl)[N+](=O)[O-])[N+](=O)[O-])c(C)c1 | 0 |
CC1C2CC(CC23OCC(CCl)O3)C1(C)C | 0 |
CC1C2CC(C(S(=O)(=O)N3CCOCC3)C2=NO)C1(C)C | 0 |
N#CSC(C(Cl)=C(Cl)Cl)=C(Cl)[N+](=O)[O-] | 0 |
Cc1ccc(NC(Nc2ccc(C)cc2C)=C(C(Cl)=C(Cl)Cl)[N+](=O)[O-])c(C)c1 | 0 |
O=[N+]([O-])C(=C(NCc1ccccc1)NCc1ccccc1)C(Cl)=C(Cl)Cl | 0 |
O=C(C(Cl)=C(Nc1ccccc1)Nc1ccccc1)C(Cl)Cl | 0 |
O=C(C(Cl)=C(N1CCCCC1)N1CCCCC1)C(Cl)Cl | 0 |
O=C(C(Cl)=C(N1CCOCC1)N1CCOCC1)C(Cl)Cl | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Cl)=C(Sc1ccccc1)N1CCCCC1 | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Cl)=C(Sc1ccccc1)N1CCOCC1 | 0 |
O=[N+]([O-])C(=C(Nc1ccccc1)Sc1ccccc1)C(Cl)=C(Cl)Cl | 0 |
O=[N+]([O-])C(Cl)=CC(=C1Nc2ccccc2N1)[N+](=O)[O-] | 0 |
O=[N+]([O-])C(Cl)=CC(=C1Nc2ccccc2O1)[N+](=O)[O-] | 0 |
O=[N+]([O-])C(C(Cl)=C(Cl)Br)=C(N1CCCCC1)N1CCCCC1 | 0 |
O=C(Cc1nccc2c1[nH]c1ccccc12)OC1C#CCSCC#CC=C1 | 0 |
COc1ccc2c(c1)OCC1c3cc(NC(=O)c4ccccc4)c(OCc4ccccc4)cc3N(S(=O)(=O)c3ccccc3)C21 | 0 |
COc1ccc2c(c1)OCC1c3cc(NC(=O)c4ccccc4)c(OC)cc3N(S(=O)(=O)c3ccccc3)C21 | 0 |
O=C(Nc1cc2c(cc1OCc1ccccc1)N(S(=O)(=O)c1ccccc1)C1c3ccccc3OCC21)c1ccccc1 | 0 |
COc1ccc2c(c1)OCC1c3cc(NS(=O)(=O)c4ccccc4)cc(OC)c3OC21 | 0 |
COc1ccc2c(c1)OCC1c3cc(NS(=O)(=O)c4ccccc4)cc(OCc4ccccc4)c3OC21 | 1 |
Cc1cc2c(cc1Cl)S(=O)(=O)OC(c1ccc([N+](=O)[O-])cc1)=N2 | 0 |
Cc1ccc(C2=Nc3cc(C)c(Cl)cc3S(=O)(=O)NN2)cc1 | 0 |
Br.C(=NNC1=NCCN1)c1cccc2cc3ccncc3nc12 | 0 |
CCCCNC1CCC2(SCCS2)c2[nH]c3ccccc3c21 | 0 |
CCCCN(C(=O)c1ccccc1)C1CCC(=O)c2[nH]c3ccccc3c21 | 0 |
COC(C)(C)C1CCCN1C1=C(C)C(=O)OC1 | 0 |
Cn1c(=O)oc2cc(C(=O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c(Cl)cc21 | 0 |
Cn1c(=O)oc2cc(C(O)CN3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc21 | 0 |
Cn1c(=O)oc2cc(C(O)CN3CCN(Cc4ccccn4)CC3)c(Cl)cc21 | 0 |
COc1ccc2c(c1)C(=O)C1(C2)C(c2ccccc2)C2C(=O)c3cc(OC)ccc3C2C1c1ccccc1 | 0 |
Cc1ccc2c(c1)CC1(C2=O)C(c2ccccc2)C2C(=O)c3ccc(C)cc3C2C1c1ccccc1 | 0 |
COc1cc2c(cc1OC)C(=O)C1(C2)C(c2ccccc2)C2C(=O)c3cc(OC)c(OC)cc3C2C1c1ccccc1 | 0 |
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