smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
O=C1OC2(c3ccccc3Oc3ccccc32)c2ccccc21 | 0 |
COC(=O)C1=C(C(=O)OC)SC(=C(N=Nc2ccccc2)c2ccccc2)S1 | 0 |
O=C1C=CC(=O)C2C1Cc1ccccc1C2c1ccccc1 | 0 |
COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)CC3N(C(C)=O)CC2 | 0 |
CC(C)OC(=O)c1cc(NC(=S)OC(C)C)ccc1Cl | 1 |
CCCCCCCCCCCCCc1nn[nH]n1 | 0 |
COc1ccc2nc3ccccc3c(NCCCCCCN(CCCl)CCCl)c2c1.Cl | 0 |
O=[N+]([O-])c1ccc(S(=O)(=O)c2ccccc2)c([N+](=O)[O-])c1 | 0 |
O=[N+]([O-])c1ccc2c(c1)-c1ccccc1S2(=O)=O | 0 |
O=[N+]([O-])c1ccccc1CS(=O)(=O)c1ccccc1 | 0 |
O=[N+]([O-])c1ccc(CS(=O)(=O)c2ccccc2)cc1 | 0 |
O=[N+]([O-])c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 | 0 |
O=[N+]([O-])c1ccccc1Sc1ccccc1[N+](=O)[O-] | 1 |
O=[N+]([O-])c1ccccc1Nc1ccccc1 | 0 |
NS(=O)(=O)c1ccccc1[N+](=O)[O-] | 0 |
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccccc1 | 0 |
Cc1ccc(OS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 | 1 |
O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(Cl)cc1 | 1 |
O=[N+]([O-])c1ccccc1S(=O)(=O)Oc1ccc(-c2ccccc2)cc1 | 0 |
O=[N+]([O-])c1ccccc1OS(=O)(=O)c1ccccc1 | 0 |
CCOC(=O)C(CC)c1cc2n(c(=O)c1C#N)CCC21OCCO1 | 0 |
O=C(O)CCSC(=O)Nc1ccccc1 | 0 |
O=C(O)CCSC(=S)Nc1ccccc1 | 0 |
O=C(O)CCSC(=O)Nc1cccc([N+](=O)[O-])c1 | 0 |
O=C(O)CCSC(=O)Nc1ccc([N+](=O)[O-])cc1 | 0 |
O=C(O)CCSC(=S)Nc1ccc([N+](=O)[O-])cc1 | 0 |
O=C(O)CCSC(=O)Nc1ccccc1F | 0 |
Cc1ccc(NC(=O)SCCC(=O)O)cc1NC(=O)SCCC(=O)O | 0 |
Cc1ccc(NC(=S)SCCC(=O)O)cc1 | 0 |
O=C(O)CCSC(=O)Nc1cccc(F)c1 | 0 |
COc1cc(-c2ccc(NC(=O)SCCC(=O)O)cc2OC)ccc1NC(=O)SCCC(=O)O | 0 |
CCOC(=O)c1ccc(NC(=O)SCCC(=O)O)cc1 | 0 |
Cc1ccc(S(=O)(=O)c2ccc(NC(=O)SCCC(=O)O)cc2)cc1 | 0 |
Cc1ccc(NC(=O)SCCC(=O)O)cc1 | 0 |
O=C(Nc1ccc(N=Nc2ccccc2)cc1)Sc1ccccc1C(=O)O | 0 |
CC(SC(=O)Nc1ccc(N=Nc2ccccc2)cc1)C(=O)O | 0 |
O=C(O)CSC(=O)Nc1ccc(N=Nc2ccccc2)cc1 | 0 |
CC(SC(=S)Nc1cccc(F)c1)C(=O)O | 0 |
O=C(O)CCCSC(=O)Nc1ccc(N=Nc2ccccc2)cc1 | 0 |
COC(=O)CCSC(=O)Nc1ccccc1Cl | 0 |
N#CC1(C#N)C2C=CC(c3coc4cccc2c34)C1(C#N)C#N | 0 |
CCNC(CCCC(NCC)P(=O)(O)O)P(=O)(O)O | 0 |
O=P(O)(O)C1CCCC(P(=O)(O)O)N1 | 0 |
NC(CCCC(N)P(=O)(O)O)C(=O)O | 0 |
NCC(=O)NC(CCCC(NC(=O)CN)P(=O)(O)O)P(=O)(O)O | 0 |
NC(CCc1nc(-c2ccc(Cl)cc2)cs1)C(=O)O | 0 |
COc1ccccc1-c1csc(CCC(N)C(=O)O)n1 | 0 |
NC(CCc1nc(-c2cccc([N+](=O)[O-])c2)cs1)C(=O)O | 0 |
CC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O | 0 |
O=C1c2c(O)cccc2Cc2cccc(O)c21 | 0 |
C1CNCCNCCNCCN1 | 0 |
C1CN2CCN3CCN4CCN1[PH]243 | 0 |
C[SH+][Pt+2]1([PH](c2ccccc2)(c2ccccc2)c2ccccc2)[N+]23CCN4CCN5CCN(CC2)[PH-]5431 | 0 |
CC(=O)OC1(C)OC(=O)C(C)N1[N+](=O)[O-] | 0 |
CC(=O)OC1(C)OC(=O)C(CC(C)C)N1[N+](=O)[O-] | 0 |
CC(C(N)C(=O)NC(C(=O)O)C1OC(c2cnc(O)nc2O)C(O)C1O)C(O)c1ccc(O)cn1 | 0 |
CCOC(=O)C(Sc1ccccc1)c1c(OC)cc(=O)oc1C=[N+]([O-])c1ccc(N(C)C)cc1 | 0 |
CCOC(=O)C12CN(C34CC5CC(CC(C5)C3)C4)CC(C(=O)OCC)(C1=O)C(c1ccccc1)OC2c1ccccc1 | 0 |
CSc1snc2sc3c(Cl)nnnc3c12 | 0 |
COC(=O)C1Cc2c(n(C)c3ccccc23)C(c2ccccc2)N1 | 0 |
COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2)N1 | 0 |
COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2O)N1Cc1ccccc1 | 0 |
COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2O)N1 | 0 |
CCC1NC(C(=O)OC)Cc2c1[nH]c1ccccc21 | 0 |
COC(=O)C1Cc2c([nH]c3ccccc23)C(C2CCCCC2)N1 | 0 |
COC(=O)C1CC2c3c(c4ccccc4n3C)CC(C1=O)N2C | 0 |
CCC(=O)C1=C(OC(C)=O)C2Cc3c(n(C)c4ccccc34)C(C1)N2C | 0 |
O=C(O)C1NCCc2c1[nH]c1ccccc21 | 0 |
O=C(O)C1Cc2nc[nH]c2CN1 | 0 |
CCC1NCC(=O)c2c1[nH]c1ccccc21 | 0 |
O=C(O)CCC1c2[nH]c3ccccc3c2CCN1Cc1ccccc1 | 0 |
CCC(Br)=C1CC2c3c(c4ccccc4n3C)CC(C1=O)N2Cc1ccccc1 | 0 |
COC(=O)C1Cc2c(n(Cc3ccccc3)c3ccccc23)C(CCC(=O)O)N1C(C)C | 0 |
CC=C(NC(=O)C(CCCCN)NC(=O)C(C)NC(=O)C1CSC(C)C(NC(=O)C2CSCC(NC(=O)C(C)NC(=O)C(N)C(C)CC)C(=O)NC(CCCCN)C(=O)NC(Cc3ccccc3)C(=O)NC(CC(C)C)C(=O)N2)C(=O)N2CCCC2C(=O)NCC(=O)N1)C(=O)NCC(=O)NC1CSCC2NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CSC=CNC2=O)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccccc2)NC1=O | 0 |
CN1CC(=O)N2Cc3ccccc3-n3cccc3C2C1 | 0 |
N.O=C(O)c1cc(C(c2ccc(O)c(C(=O)O)c2)c2ccc(O)c(C(=O)O)c2)ccc1O | 1 |
N.O=C(O)c1cc(Cc2ccc(O)c(C(=O)O)c2)ccc1O | 1 |
N.O=C(O)c1ccccc1O | 0 |
CN1C(c2ccccc2)CS(=O)(=O)CS1(=O)=O | 0 |
CC1=NN=C(NCCN(C)C)CC1=Cc1ccccc1Cl | 0 |
O=C1Nc2nc3ccccc3n2N=C2CCCC12 | 0 |
COc1c(Sc2ccccc2)cc(Sc2ccccc2)c2cccnc12 | 0 |
N#CC1=C(c2ccccc2)OC2(N)OC(c3ccccc3)=C(C#N)C12C#N | 0 |
COc1cc(OC)c(C(=O)c2cccs2)cc1N | 0 |
CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C | 0 |
Cc1nn(-c2ccccc2)c2nc(N3CCOCC3)nnc12 | 0 |
CCSc1nnc2c(-c3ccccc3)n[nH]c2n1 | 0 |
Nc1nnc2c(-c3ccccc3)n[nH]c2n1 | 0 |
Oc1nnc2c(-c3ccccc3)n[nH]c2n1 | 0 |
CCC12CCC(C#N)N3CCc4c(n(c5ccccc45)C(=O)C1)C32 | 0 |
CN1C(=O)C(C)(C)NS1(=O)=O | 0 |
CN1N=CSC12C(=O)N(c1ccccc1)C(=O)N2c1ccccc1 | 0 |
O=c1c2ccccc2oc2nccnc12 | 0 |
O=C1C=CC(=O)OCCCC(=O)C=CC(=O)OCCC1 | 0 |
CCN(C1=CC(=O)NC2CCCCN12)c1ccccc1 | 0 |
COc1ccc(OC)c2cc(C3(C)SCCCS3)ccc12 | 0 |
CC1CCC(C(C)C)C(OC2OC(=O)CC2Sc2ccccc2)C1 | 0 |
CN(C)c1ccc(C(C=C2c3ccccc3Sc3ccccc32)=C(C#N)C#N)cc1 | 0 |
NCP(=O)(O)OCC(=O)O | 0 |
C(CCC[Te][Te]CCCCCCOC1CCCCO1)CCOC1CCCCO1 | 0 |
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