smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 | 0 |
COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1O | 0 |
O=C(Nc1cnc(O)nc1O)c1ccc(S(=O)(=O)F)cc1 | 0 |
CSC12C3C(=O)N(C)C(=O)C3C(C)(C(=O)N1C)C(=O)N2c1ccccc1 | 0 |
CSc1nc(-c2ccccc2)nc(C(C#N)C#N)n1 | 0 |
CSc1nc(O)nc(-c2ccccc2)n1 | 0 |
C#CCNCC(=O)O | 0 |
C#CCNC(CSSCC(N)C(=O)O)C(=O)O | 0 |
CN(C)CC(NC(NCS)C(=O)NCCNc1ccc(NCCNC(=O)C(NCS)NC(CN(C)C)OCCl)c2c1C(=O)c1c(O)ccc(O)c1C2=O)OCCl | 0 |
C=C(C)C1CC2=C(O1)C(=O)c1cccc(O)c1C2=O | 0 |
Cn1c(=O)c2c(nc3[nH]c(=O)c(Br)cn32)n(C)c1=O | 0 |
Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(=O)c(Br)cn23)n(C)c1=O | 0 |
Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(=O)c(NCCBr)cn23)n(C)c1=O | 0 |
Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(=O)c(NCCCBr)cn23)n(C)c1=O | 0 |
Cn1c(=O)c2c(nc3n(CCCCl)c(=O)ccn23)n(C)c1=O | 0 |
Cn1c(=O)c2c(nc3n(CC(O)CCl)c(=O)ccn23)n(C)c1=O | 0 |
Cn1c(=O)c2c(nc3n2CCC(=O)N3CCCCl)n(C)c1=O | 0 |
Cn1c(=O)c2c(nc3n2CC(=O)N3CCCCl)n(C)c1=O | 0 |
Cn1c(=O)c2c(nc3n2CCCC(=O)N3CCCCl)n(C)c1=O | 0 |
Cn1c(=O)c2c(nc3n2CCCC(=O)N3CC(O)CCl)n(C)c1=O | 0 |
Cn1c(=O)c2c(nc(NCCCCl)n2CC(=O)NCCCCl)n(C)c1=O | 0 |
Cn1c(=O)c2c(nc(NCCCCl)n2CC(=O)O)n(C)c1=O | 0 |
Cc1cccc2c1C(=O)C(C)(C1(C)Nc3cccc(C)c3C1=O)N2 | 0 |
COc1ccc(C)c2c1NC(C)(C1(C)Nc3c(OC)ccc(C)c3C1=O)C2=O | 0 |
COC(=O)C(Cc1c(-c2[nH]c3ccccc3c2CC(NC(C)=O)C(=O)OC)[nH]c2ccccc12)NC(C)=O | 0 |
COC(=O)C1Cc2c([nH]c3ccccc23)-c2[nH]c3ccccc3c2CC(NC(C)=O)C(=O)N2CCCC2C(=O)N1 | 0 |
COC(=O)C1Cc2c([nH]c3ccccc23)-c2[nH]c3ccccc3c2CC(NC(C)=O)C(=O)NCC(=O)N1 | 0 |
COC(=O)C1Cc2c([nH]c3ccccc23)-c2[nH]c3ccccc3c2CC(NC(C)=O)C(=O)NCC(=O)NCC(=O)N1 | 0 |
O=C(C(=O)n1ccc2ccccc21)n1ccc2ccccc21 | 0 |
COC(=O)Cc1c2n(c3ccccc13)C(=O)N1c3ccccc3C(CC(=O)OC)C21 | 0 |
COC(=O)Cc1c(C2=Nc3ccccc3C2(O)CC(=O)OC)[nH]c2ccccc12 | 0 |
COC(=O)Cc1c(C2C(CC(=O)OC)c3ccccc3N2C(=O)C(F)(F)F)[nH]c2ccccc12 | 0 |
COC(=O)Cc1c(C2C(CC(=O)OC)c3ccccc3N2S(=O)(=O)c2ccc(C)cc2)[nH]c2ccccc12 | 0 |
CN1C(=O)C(c2c[nH]c3ccccc23)C(c2c[nH]c3ccccc23)C1=O | 0 |
COc1ccc(C2OCC3OC(OCc4ccccc4)C(O)C(O)C3O2)cc1 | 0 |
COC(=O)Cc1c(C2C(CC(=O)OC)c3ccccc3N2C2OC(CO)C(O)C(O)C2O)[nH]c2ccccc12 | 0 |
COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2C2OC(COC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(O)C(O)C2O)[nH]c2ccccc12 | 0 |
CN1C(=O)C2c3c([nH]c4ccccc34)C3Nc4ccccc4C3C2C1=O | 0 |
CN1C(=O)c2c(c3c4ccccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccccc4c23)C1=O | 0 |
COC(=O)Cc1c(-c2c(CC(=O)OC)c3ccccc3n2C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)[nH]c2ccccc12 | 0 |
CN1C(=O)C2c3c([nH]c4ccccc34)C3C(c4ccccc4N3S(=O)(=O)C(F)(F)F)C2C1=O | 0 |
COC(=O)Cc1c(C2Nc3ccccc3C2CC(=O)OC)[nH]c2ccccc12.Cl | 0 |
COC(=O)Cc1c(C2C(CC(=O)OC)c3ccccc3N2C(C)=O)[nH]c2ccccc12 | 0 |
CC(=O)NCCc1c(-c2[nH]c3ccccc3c2CCNC(C)=O)[nH]c2ccccc12 | 0 |
c1ccc2c(c1)NC1c3[nH]c4ccccc4c3CCC21 | 0 |
CC(=O)N1c2ccccc2C2CCc3c([nH]c4ccccc34)C21 | 0 |
CC(=O)OC1COC(n2c3ccccc3c3ccc4c5ccccc5[nH]c4c32)C(OC(C)=O)C1OC(C)=O | 0 |
Cc1ccc(S(=O)(=O)N2c3ccccc3C3CCc4c([nH]c5ccccc45)C32)cc1 | 0 |
OC1COC(n2c3ccc(Br)cc3c3ccc4c5ccccc5[nH]c4c32)C(O)C1O | 0 |
Brc1ccc2c(c1)C1CCc3c([nH]c4ccccc34)C1N2 | 0 |
CC(=O)OC1COC(N2c3ccccc3C3CCc4c([nH]c5ccccc45)C32)C(OC(C)=O)C1OC(C)=O.CC(=O)OC1COC(N2c3ccccc3C3CCc4c([nH]c5ccccc45)C32)C(OC(C)=O)C1OC(C)=O | 0 |
COC(=O)CCCc1c(-c2[nH]c3ccccc3c2CCCC(=O)OC)[nH]c2ccccc12 | 0 |
COC(=O)C(Cc1c(C2Nc3ccccc3C2CC(NC(C)=O)C(=O)OC)[nH]c2ccccc12)NC(C)=O | 0 |
COC(=O)C(Cc1c(C2Nc3ccccc3C2CC(NC(=O)CNC(C)=O)C(=O)OC)[nH]c2ccccc12)NC(=O)CNC(C)=O | 0 |
COC(=O)C(Cc1cn(C(C)n2cc(CC(NC(C)=O)C(=O)OC)c3ccccc32)c2ccccc12)NC(C)=O | 0 |
CCOC(=O)C(Cc1c(-c2[nH]c3ccccc3c2CC(NC(=O)CNC(C)=O)C(=O)OCC)[nH]c2ccccc12)NC(=O)CNC(C)=O | 0 |
N#Cc1sc2nc3ccccc3n2c1N | 0 |
Nc1ncnc2c1sc1nc3ccccc3n12 | 0 |
Oc1ncnc2c1sc1nc3ccccc3n12 | 0 |
Cc1nc(O)c2sc3nc4ccccc4n3c2n1 | 0 |
N=c1c2sc3nc4ccccc4n3c2ncn1Cc1ccccc1 | 0 |
Cn1cnc2c(sc3nc4ccccc4n32)c1=N | 0 |
NC(=O)c1sc2nc3ccccc3n2c1N | 0 |
N#CC1=C2Sc3ccccc3N2C(c2ccccc2)C2COC(=O)C12 | 0 |
COc1ccc(C2C3COC(=O)C3C(C#N)=C3Sc4ccccc4N32)cc1 | 0 |
CC(C)(C)C#C[IH2]1OC(=O)c2ccccc21 | 0 |
O=C1O[IH2](C#Cc2ccccc2)c2ccccc21 | 0 |
CC(=O)O[IH2]1NC(=O)c2ccccc21 | 1 |
CO[IH2]1NC(=O)c2ccccc21 | 1 |
CN1C(=O)c2ccccc2OC12C=Cc1c(ccc3ccccc13)O2 | 0 |
COc1cccc2c1OC1(C=C2)Oc2ccccc2C(=O)N1C | 0 |
CN1C(=O)c2ccccc2OC12C=Cc1ccc(O)cc1O2 | 0 |
Cc1cc2c(c(C=Nc3ccc([N+](=O)[O-])cc3)c1)OC1(C=C2)Oc2ccccc2C(=O)N1C | 0 |
Cc1cc2c(c(C=Nc3ccccc3O)c1)OC1(C=C2)Oc2ccccc2C(=O)N1C | 0 |
Cc1cc2c(c(C=Nc3ccc(N(C)C)cc3)c1)OC1(C=C2)Oc2ccccc2C(=O)N1C | 0 |
Cc1cc2c(c(C=NCc3ccccc3)c1)OC1(C=C2)Oc2ccccc2C(=O)N1C | 0 |
CC1(C)OC(=O)N(c2ccccc2)C12C=Cc1cc([N+](=O)[O-])ccc1O2 | 0 |
CC1(C)OC(=O)N(c2ccccc2)C12C=Cc1cccc([N+](=O)[O-])c1O2 | 0 |
CC1(C)OC(=O)N(c2ccccc2)C12C=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O2 | 0 |
CC1(C)OC(=S)N(c2ccccc2)C12C=Cc1ccccc1O2 | 0 |
Cc1ccc2c(c1)C=CC1(O2)N(c2ccccc2)C(=S)OC1(C)C | 0 |
CC1(C)OC(=S)N(c2ccccc2)C12C=Cc1cc3ccccc3cc1O2 | 0 |
O=[N+]([O-])c1cccnc1-n1cnc2ccccc21 | 0 |
O=C(c1ccccc1)c1c2ccccn2c2cccc[n+]12.[Br-] | 0 |
C[n+]1cn(-c2ccc([N+](=O)[O-])cn2)c2ccccc21.[I-] | 0 |
Cn1c(-c2cccc([N+](=O)[O-])c2)[n+](C)c2ccccc21.[I-] | 0 |
Cn1c(-c2cccc(N)c2)[n+](C)c2ccccc21.[I-] | 0 |
Br.NC1=CN2c3ccccc3N(CC(=O)O)C2C=C1 | 0 |
CCN(CC)C(=O)Cn1c2ccccc2[n+]2cc(N)ccc12.[Br-] | 0 |
CC(=NNS(=O)(=O)c1ccc(C)cc1)c1ccccn1 | 0 |
CCOP(=O)(Nc1ccccc1CC)OCC | 0 |
c1ccc(C2(c3cc4ccccc4[nH]3)OCCO2)nc1 | 0 |
O=S(=O)(c1ccccc1)n1c(C(O)c2ccccc2)cc2ccccc21 | 0 |
O=S(=O)(NC(c1ccccc1)(c1cc2ccccc2[nH]1)c1cc2ccccc2n1S(=O)(=O)c1ccccc1)c1ccccc1 | 0 |
O=C(CC(c1ccccc1)C(C(=O)c1ccncc1)C(CC(=O)c1ccncc1)c1ccccc1)c1ccncc1 | 0 |
O=C(O)CN1C=C(C(=O)c2cc3ccccc3n2S(=O)(=O)c2ccccc2)CCC1 | 0 |
CCOC(=O)C[n+]1cccc(C2(c3cc4ccccc4[nH]3)OCCO2)c1.[Br-] | 0 |
CCOC(=O)C1(Cc2c[nH]c3ccccc23)C(O)CCCN1C(C)=O | 0 |
c1cncc(C2(c3cc4ccccc4[nH]3)COCO2)c1 | 0 |
c1ccc(CC2(c3cc4ccccc4[nH]3)OCCO2)nc1 | 0 |
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