smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1ccc(S(=O)(=O)SC(S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1 | CI | 0 |
CCOC(=O)Nc1ccc2nc(Sc3ccc(C)cc3)sc2c1 | CI | 0 |
CCOC(=O)Nc1ccc2nc(Sc3ccc(Cl)cc3)sc2c1 | CI | 0 |
C=C1C(=O)OC2CC(C)C3C(OC(C)=O)CC(OC(C)=O)C3(C)CC12 | CI | 0 |
C=C1C(=O)OC2CC(C)C3C(O)CC(O)C3(C)CC12 | CI | 0 |
COc1cc(OC)c(C=Cc2ccncn2)c(OC)c1 | CI | 0 |
CCCCNC(=O)NNC(=O)c1cc(C=Cc2cccc([N+](=O)[O-])c2)ncn1 | CI | 0 |
Cc1cc(NCCCCCCCNc2cc(C)nc3cc([N+](=O)[O-])ccc23)c2ccc([N+](=O)[O-])cc2n1 | CI | 0 |
Cc1cc(NCCCCCCCNc2cc(C)nc3cc(N)ccc23)c2ccc(N)cc2n1 | CI | 0 |
CC1COP(N(C(C)C)C(C)C)O1 | CI | 0 |
CCN(CC)P1OCC(C)O1 | CI | 0 |
COc1cc(C(Cc2ccnc3ccccc23)Cc2ccnc3ccccc23)ccc1N(C)C | CI | 0 |
COc1ccc(OC)c(C(Cc2ccnc3ccccc23)Cc2ccnc3ccccc23)c1 | CI | 0 |
COC(=O)CCC(C)C1CCC2C3=CC(=O)C4CC(OC(C)=O)CCC4(C)C3CC(OC(C)=O)C21C | CI | 0 |
CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C | CI | 0 |
O=S(=O)(OC1=CCCCCCC1)C(F)(F)F | CI | 0 |
NC(C(=O)O)C1=CCCCCCC1 | CI | 0 |
C=C(C)C12CC(C)C34OC(C=CC=CCCCCCCCCC)(OC1C3C1OC1(CO)C(O)C1(O)C(=O)C(C)=CC14)O2 | CM | 1 |
C=C(C)C12CC(C)C34OC(CCCCCCCCCCC)(OC1C3C1OC1(CO)C(O)C1(O)C(=O)C(C)=CC14C)O2 | CM | 1 |
COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3C(=O)N(C)C(Cc4ccc(O)c(c4)Oc4ccc(cc4)C3O)C(=O)NC(C)C(=O)NC(C)C(=O)N2C)cc1 | CI | 0 |
COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4O)CC(C(=O)NC(C)C(=O)NC(C)C(=O)N2C)N(C)C3=O)cc1 | CI | 0 |
Brc1cnc2[nH]nnc2c1 | CI | 0 |
Cc1ccnc2[nH]nnc12 | CI | 0 |
CC1(C)CCNc2ccccc2S1 | CI | 0 |
CC(=O)OC1CSc2ccccc2N(C(C)=O)C1 | CI | 0 |
CCC1=CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13.O=S(=O)(O)O | CI | 0 |
CCC1=CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13.Cl | CI | 0 |
COC(=O)C1=C(OC(C)=O)c2ccccc2CS1 | CI | 0 |
COC(=O)C1=C(C(=O)OC)c2cc(OC)ccc2C(C(=S)N(C)C)S1 | CI | 0 |
COc1c(OC(C)=O)cc2c(OC(C)=O)c1CC(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)N2 | CI | 0 |
COC1CC(C)C(OC)c2cc(O)cc(c2O)NC(=O)C(C)=CC=CC(C)C(OC(N)=O)C(C)=CC(C)C1OC | CI | 0 |
O=c1n(-c2ccccc2)c(=O)n2n1C1C3C4C5C1C5C2C43 | CI | 0 |
O=c1n(-c2ccccc2)c(=O)n2n1C1C3C4C3C2C2(F)C4C12 | CI | 0 |
COc1cc2ccc3c(c2cc1OC)CCc1cn[nH]c1-3 | CI | 0 |
Oc1cc2ccc3c(c2cc1O)CCc1cn[nH]c1-3 | CI | 0 |
O=c1oc2c(-c3ccccc3)cccc2c(O)c1-c1ccccc1 | CI | 0 |
COc1ccc(-c2c(O)c3cccc(-c4ccccc4)c3oc2=O)cc1 | CI | 0 |
CC1CC[P+](c2ccccc2)(c2ccccc2)c2ccccc21.F[P-](F)(F)(F)(F)F | CI | 0 |
CC1(C)CC[P+](c2ccccc2)(c2ccccc2)c2ccccc21.F[P-](F)(F)(F)(F)F | CI | 0 |
CC1CC[P+](c2ccccc2)(c2ccccc2)Cc2ccccc21.F[P-](F)(F)(F)(F)F | CI | 0 |
Cc1ccc2c(c1)C[P+](c1ccccc1)(c1ccccc1)CCC2C.F[P-](F)(F)(F)(F)F | CI | 0 |
COC1=NC2=CC(=O)c3c(c(OC(C)=O)c(C)c4c3C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(OC(C)=O)C(C)C=CC=C1C)O4)C2=O | CI | 0 |
COC1=NC2=CC(=O)c3c(c(O)c(C)c4c3C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C1C)O4)C2=O | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C5SCCS5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C5SCCS5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(O)C1C | CI | 0 |
CC(C)(C)C1=CC(=O)C(Cl)(C(C)(C)C)C(Cl)C1=O | CI | 0 |
CC1(C)C(=O)C(C(Cl)(Cl)Cl)=C(Cl)C(=O)C1(Cl)Cl | CI | 0 |
CCCCCCCCN1CCCN(N=Cc2c3c(O)c4c(O)c(C)c5c(c4c2O)C(=O)C(C)(OC=CC(OC)C(C)C(OC(C)=O)C(C)C(O)C(C)C(O)C(C)C=CC=C(C)C(=O)N3)O5)CC1 | CI | 0 |
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C | CI | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3N(c4ccccc4Cl)C32C#N)C1 | CI | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3N(c4ccccc4)C32C(C)=O)C1 | CI | 0 |
Cc1nonc1C(=O)NN | CI | 0 |
NCCCc1nonc1C(=O)O | CI | 0 |
CC1C=CC(C(=O)O)C2C(=O)OC(=O)C12 | CI | 0 |
CCOC(=O)C1=C(C)CC2C(=O)OC(=O)C2C1(C)C | CI | 0 |
O=c1[nH]c(=O)ss1 | CM | 1 |
CC(C(=O)O)n1c(=O)ssc1=O | CM | 1 |
c1ccc2c(NCCCCCCNc3c4ccccc4nc4ccccc34)c3ccccc3nc2c1 | CI | 0 |
COc1ccc2c(NCCCCCCNc3c4ccccc4nc4cc(OC)ccc34)c3ccccc3nc2c1 | CI | 0 |
Cc1cc(NC(=O)Nc2cc(F)ccc2F)no1 | CI | 0 |
Cc1cc(NC(=O)Nc2ccc(F)cc2)no1 | CI | 0 |
COc1ccc(OC)c(NC(=O)Nc2nccs2)c1 | CI | 0 |
O=C(Nc1nccs1)Nc1cc(C(F)(F)F)ccc1Cl | CI | 0 |
COc1ccc(C(Nc2ccc([N+](=O)[O-])cc2)P(=O)(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
Cc1ccc(NC(c2ccccc2)P(=O)(c2ccccc2)c2ccccc2)cc1 | CI | 0 |
COC1OC2COc3ccccc3OC2C(NC#N)C1OC | CI | 0 |
COC1OC2COc3ccccc3OC2C(NC(N)=S)C1OC | CI | 0 |
Cc1nc(N)nc(N)c1CCCc1ccccc1 | CI | 0 |
Nc1nc(N)c(CCCc2ccccc2)c(N)n1 | CI | 0 |
S=C(NN=Cc1cccc2ccccc12)Nc1c(Cl)cccc1Cl | CI | 0 |
COc1ccc(OC)c(NC(=S)NN=Cc2cccc3ccccc23)c1 | CI | 0 |
Cc1ccc(S(=O)(=O)Nc2ccccc2-c2nc3ccc([N+](=O)[O-])cc3c(=O)o2)cc1 | CI | 0 |
O=c1oc(-c2ccccc2NS(=O)(=O)c2ccccc2)nc2cc(Cl)ccc12 | CI | 0 |
N#CC1=C(N)CCC(C#N)(c2ccccc2)C1 | CI | 0 |
CCOC(=O)C1CC=CC(NC(=O)OC(C)(C)C)C1(c1ccccc1)[N+](=O)[O-] | CI | 0 |
CC(=O)NS(=O)(=O)c1ccc(N=Cc2ccc3c(c2)OCO3)cc1 | CI | 0 |
Cc1ccc(N=Cc2ccc3c(c2)OCO3)cc1C | CI | 0 |
CCN(C(=O)c1ccc([N+](=O)[O-])cc1)C(c1ccccc1)P(=O)(c1ccccc1)c1ccccc1 | CI | 0 |
CCN(C(=O)c1ccccc1C)C(c1ccccc1)P(=O)(c1ccccc1)c1ccccc1 | CI | 0 |
O=C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccccc1 | CI | 0 |
COc1ccc(C(=O)CC(c2ccc(OC)c(OC)c2)c2c(O)c3ccccc3oc2=O)cc1OC | CI | 0 |
NC(=O)NN=C1CSSC1 | CM | 1 |
NC(=S)NN=C1CSSC1 | CI | 0 |
CCOC(=O)c1c(N)[nH]c(SSc2[nH]c(N)c(C(=O)OCC)c2C(=O)OCC)c1C(=O)OCC | CI | 0 |
CCOC(=O)c1c(NC(=O)C(F)(F)F)[nH]c(SSc2[nH]c(NC(=O)C(F)(F)F)c(C(=O)OCC)c2C(=O)OCC)c1C(=O)OCC | CI | 0 |
NC(Cc1csc2ccccc12)C(=O)O | CI | 0 |
CN(C)CCNc1c([N+](=O)[O-])sc2ccc(Cl)cc12 | CI | 0 |
COc1ccc(C=C2N=C(C=Cc3ccccc3)OC2=O)cc1OC | CI | 0 |
Cc1cc(N(CCC#N)CCC#N)ccc1C=C1N=C(C=Cc2ccccc2)OC1=O | CI | 0 |
Cc1ccnc(NC(=O)NC2CCCCC2)c1 | CI | 0 |
O=C(Nc1ccccn1)NC1CCCCC1 | CI | 0 |
O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1CC1CCCO1 | CI | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1CC1CCCO1 | CI | 0 |
CC12CCC(c3sc(N)c(C#N)c31)C2(C)C | CI | 0 |
Fc1sc2c(c1F)C1CCC2C1 | CI | 0 |
O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1C(Cc1ccccc1)c1ccccc1 | CI | 0 |
O=C1c2cccc3cccc(c23)C(=O)N1C(Cc1ccccc1)c1ccccc1 | CI | 0 |
N#Cc1c(N=Cc2cc(Cl)cc(Cl)c2O)sc2c1CCC2 | CI | 0 |
N#Cc1c(N=Cc2ccccc2Cl)sc2c1CCC2 | CI | 0 |
CNCC(=O)NC(CO)C(=O)NC(CO)C(=O)NC1C(C(N)=O)OC(n2ccc(=N)[nH]c2=O)C(O)C1O | CI | 0 |
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