smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
CC1CC(=O)Nc2cc(Cl)ccc2N1C(=O)C1CC1 | CI | 0 |
c1ccc(C2=C3c4ccccc4C4=[N+]3[Zn-2]35[N+]6=C(C(c7ccccc7)=C7c8ccccc8C(=C4c4ccccc4)[NH+]73)c3ccccc3C6=C(c3ccccc3)C3=c4ccccc4=C2[NH+]35)cc1 | CI | 0 |
COc1ccc(C2=C3c4ccccc4C4=[N+]3[Zn-2]35[N+]6=C(C(c7ccc(OC)cc7)=C7c8ccccc8C(=C4c4ccc(OC)cc4)[NH+]73)c3ccccc3C6=C(c3ccc(OC)cc3)C3=c4ccccc4=C2[NH+]35)cc1 | CI | 0 |
COc1ccc(-n2cnn3c(=O)c4cn[nH]c4nc23)cc1 | CI | 0 |
CCn1ncc2c(=O)n3ncn(-c4ccc(Br)cc4)c3nc21 | CI | 0 |
O=C(NNc1ccnc2cc(Cl)ccc12)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1 | CI | 0 |
CN(NC(=O)C(=Cc1ccc2c(c1)OCO2)NC(=O)c1ccccc1)c1ccnc2cc(Cl)ccc12 | CI | 0 |
CC1(C)CC(=O)C(=CNC(=S)NCCc2ccccc2)C(=O)C1 | CI | 0 |
COc1ccc(CCNC(=S)NC=C2C(=O)CC(C)(C)CC2=O)cc1OC | CI | 0 |
CCn1nc(C)c2c1C(=O)NCC(=O)N2 | CI | 0 |
CCn1nc(C)c2c1C(=O)NC(C)C(=O)N2 | CI | 0 |
CSc1nc(=O)c(C#N)c(-c2ccccc2)n1C1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COc1ccc(-c2c(C#N)c(=O)nc(SC)n2C2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1 | CI | 0 |
CN(NC(=O)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1)c1cnnc(O)c1Cl | CI | 0 |
CN(NC(=O)C(=Cc1ccccc1Cl)NC(=O)c1ccccc1)c1cnnc(O)c1Cl | CI | 0 |
CC12c3ccc4c(c3C(=O)c3occ(c31)C(O)CC2O)CCC4=O | CI | 0 |
COC1C(O)c2coc3c2C(C)(c2ccc4c(c2C3=O)CCC4=O)C1O | CI | 0 |
CSc1nc(C)c(CCOC(C)=O)c(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n1 | CI | 0 |
COc1nc(O)cc(N=P(c2ccccc2)(c2ccccc2)c2ccccc2)n1 | CI | 0 |
Cc1c2c(n3c(nc4ccccc43)c1C#N)NCC2 | CI | 0 |
CCCCCCN1CCc2c(C)c(C#N)c3nc4ccccc4n3c21 | CI | 0 |
CC1=C(C)SC(=C2Sc3c(n(C)c(=O)[nH]c3=O)S2)S1 | CI | 0 |
CC1=C(C)SC(=C2Sc3c(n(C)c(=O)n(C)c3=O)S2)S1 | CI | 0 |
COC12C=CC(CC1)C(C)(C)C2=O | CI | 0 |
COC(=O)C1=C(C(=O)OC)C2CCC1CC2=O | CI | 0 |
COC12C=CC(CC1)C(C)(C)C2O | CI | 0 |
COC12C=CC(CC1)C(C)(C)C2OS(C)(=O)=O | CI | 0 |
COc1ccc(C(Nc2ccccc2)=C(CCl)c2ccccc2)cc1OC.Cl | CI | 0 |
COc1ccc(C(CCl)=C(Nc2ccccc2)c2ccc(OC)c(OC)c2)cc1OC.Cl | CI | 0 |
CC1=C(c2ccccc2)NC(=S)C(C)C(c2ccccc2)=N1 | CI | 0 |
CC1=C(c2ccc(C)cc2)NC(=S)C(C)C(c2ccc(C)cc2)=N1 | CI | 0 |
Cl.O=C1Oc2ccccc2C(=O)C1=CNc1nc(-c2ccccc2)cs1 | CI | 0 |
Cl.O=C1Oc2ccccc2C(=O)C1=CNc1nc(-c2ccc(O)c(O)c2)cs1 | CI | 0 |
NC(=O)C(=CNC(=S)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(N)=O | CI | 0 |
N#CC(=CNC(=S)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)C(N)=O | CI | 0 |
N#CC(C#N)=CNC(=S)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | CI | 0 |
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 | CI | 0 |
Cc1ccc(NC(=O)C(CC(=O)c2sc(Nc3ccccc3Cl)nc2C)=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1 | CI | 0 |
Cc1ccc(NC(=O)C(CC(=O)c2sc(Nc3ccc(Cl)c(Cl)c3)nc2C)=NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(C)c1 | CI | 0 |
COC(=O)c1cc(C(=O)OC)c(CC(=NNC(N)=S)C(=O)Nc2ccc(Cl)c(Cl)c2)nc1CC(=NNC(N)=S)C(=O)Nc1ccc(Cl)c(Cl)c1 | CI | 0 |
COC(=O)c1cc(C(=O)OC)c(CC(=NNC(=O)C[N+](C)(C)C)C(=O)Nc2cccc(C(F)(F)F)c2)nc1CC(=NNC(=O)C[N+](C)(C)C)C(=O)Nc1cccc(C(F)(F)F)c1.[Cl-] | CI | 0 |
O=C(c1ccccc1)N1OCCC1Nc1ccc(Br)cc1 | CI | 0 |
CC1CC(Nc2ccc(Br)cc2)N(C(=O)c2ccc(Br)cc2)O1 | CI | 0 |
CC(=O)N1C(OC(C)C)CC(C)N1c1ccccc1 | CI | 0 |
CC(=O)N1C(NN(C)C)CCN1c1ccccc1 | CI | 0 |
C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)NC(Cc2ccccc2)C(=O)[OH+]1.[Cl-] | CM | 1 |
C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)NC(Cc2ccc(O)cc2)C(=O)[OH+]1.[Cl-] | CI | 0 |
c1ccc(N=C2SC(c3ccccc3)(c3ccccc3)c3ccccc32)cc1 | CI | 0 |
Cc1ccc(N=C2SC(c3ccc(C)cc3)(c3ccc(C)cc3)c3ccccc32)cc1 | CI | 0 |
CCOC(=O)c1cn(CC)c2ccc3ccsc3c2c1=O | CI | 0 |
CCCCn1cc(C(=O)O)c(=O)c2c3sccc3ccc21 | CI | 0 |
Cc1nn(C(=O)c2ccc(Cl)cc2)c2c1C(c1ccco1)SC(=N)N2 | CM | 1 |
Cc1nn(C(=O)c2ccccc2O)c2c1C(c1ccco1)SC(=N)N2 | CI | 0 |
CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(O)CCC4(C)C3CCC12C | CI | 0 |
CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(O)CCC4(C)C3CC(O)C12C | CI | 0 |
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(=O)C12C | CI | 0 |
CC(CC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(=O)C12C)C(=O)O | CI | 0 |
O=S(=O)(N=S(Nc1ccccc1)C(Cl)Cl)c1ccccc1 | CI | 0 |
O=S(=O)(N=S(Nc1ccccc1)C(F)(F)Cl)c1ccccc1 | CI | 0 |
O=C(NS(=NS(=O)(=O)c1ccc(Br)cc1)C(Cl)(Cl)Cl)c1ccccc1 | CI | 0 |
CCOC(=O)C(Cl)(Cl)S(=NS(=O)(=O)c1ccccc1)NC(=O)c1ccccc1 | CI | 0 |
CC1(C)C2CC(=O)C1(C)C(OCc1ccccc1)C2Br | CI | 0 |
CC1(C)C2CC(=O)C1(C)C(OCc1ccccc1)C2 | CI | 0 |
CN1C2CC(C#N)C1C=CC2=O | CI | 0 |
CN1C2C=CC(=O)C1C(C#N)C2 | CI | 0 |
O=C1CC2C=CC(O)C(C1)C2 | CI | 0 |
COC(=O)C1=C(O)C(C(=O)OC)C2CC(=O)CC1C2(C)C | CI | 0 |
C[n+]1c(-c2ccc(C=NNC(=N)NN=Cc3ccc(-c4cn5cc(Cl)ccc5[n+]4C)cc3)cc2)cn2cc(Cl)ccc21.Cl.[Cl-] | CM | 1 |
Cc1ccc2n(c1)cc(-c1ccc(C=NNC(=N)NN=Cc3ccc(-c4cn5cc(C)ccc5[n+]4C)cc3)cc1)[n+]2C.Cl.[Cl-] | CM | 1 |
O=C(CC(C(=O)c1cccs1)c1ccsc1)c1ccc(Cl)cc1 | CI | 0 |
O=C(CC(C(=O)c1cccs1)c1ccsc1)c1ccccc1 | CI | 0 |
O=C(C=Cc1ccsc1)c1ccc(Cl)s1 | CI | 0 |
O=C(C=Cc1ccsc1)c1cccs1 | CI | 0 |
O=C(CC(C(=O)c1cccs1)c1ccc2c(c1)OCO2)c1ccc(Br)cc1 | CI | 0 |
O=C(CC(C(=O)c1cccs1)c1ccc2c(c1)OCO2)c1ccccc1 | CI | 0 |
O=C(Cc1csc(NN=C2C(=O)Nc3ccccc32)n1)Nc1ccccc1 | CI | 0 |
Cc1ccccc1NC(=O)Cc1csc(NN=C2C(=O)Nc3ccccc32)n1 | CI | 0 |
NC(=S)NN=C1C(=O)C=C(Nc2ccc(Cl)cc2Cl)c2ccccc21 | CM | 1 |
O=C1C=C(Nc2ccc(Br)cc2)c2ccccc2C1=NO | CI | 0 |
CC1=C(C(=O)NNC(=O)c2ccccc2)CC(C(=O)NNC(=O)c2ccccc2)=C(C)N1 | CI | 0 |
CC1=C(C(=O)NNC(=O)c2ccccc2O)CC(C(=O)NNC(=O)c2ccccc2O)=C(C)N1 | CI | 0 |
CC1=CC(=O)C(=CNc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)C(=O)O1 | CI | 0 |
CC1=CC(=O)C(=CNc2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)O1 | CI | 0 |
Oc1ccc(-c2csc(NNC3=NCC(=Cc4ccc5c(c4)OCO5)S3)n2)cc1O | CI | 0 |
O=[N+]([O-])c1cccc(-c2csc(NNC3=NCC(=Cc4ccc5c(c4)OCO5)S3)n2)c1 | CI | 0 |
Cc1cccc(C)c1NC(=S)NC=C1C(=O)c2ccccc2C1=O | CI | 0 |
NS(=O)(=O)c1ccc(NC(=S)NC=C2C(=O)c3ccccc3C2=O)cc1 | CI | 0 |
O=C1Oc2ccccc2C(=O)C1=CNC(=S)Nc1ccccc1 | CI | 0 |
NS(=O)(=O)c1ccc(NC(=S)NC=C2C(=O)Oc3ccccc3C2=O)cc1 | CI | 0 |
CC(=O)CCn1c(=S)sc2ccccc21 | CI | 0 |
C=CCN(CC=C)Cn1c(=S)sc2ccccc21 | CI | 0 |
COC(=O)CCC(C)C1CCC2(C)c3ccc4c(c3C(=O)CC12C)CCC(OC(C)=O)C4(C)C | CI | 0 |
CC(=O)OC1CCc2c(cc(N)c3c2C(=O)CC2(C)C(C(C)CCCC(C)C)CCC32C)C1(C)C | CI | 0 |
CC1CC2C(=O)OCC(NC(=O)C(Cc3ccccc3)NC(=O)C=CC=CC=CC=CC=CC(=O)NC3=C(O)CCC3=O)C(=O)N3CCCC3C(=O)N(C)C(C)C(=O)NC(C)C(=O)N2C1 | CM | 1 |
CC1NC(=O)C(C)N(C)C(=O)C2CCCN2C(=O)C(NC(=O)C(Cc2ccccc2)NC(=O)C=CC=CC=CC=CC=CC(=O)NC2=C(O)CCC2=O)COC(=O)C2CCCN2C1=O | CI | 0 |
Oc1nnc(O)c2c1ccc1oc3ccccc3c12 | CI | 0 |
COc1ccc2oc3c(C)cc4c(OC)nnc(OC)c4c3c2c1 | CI | 0 |
COc1ccc2cc(C(C)C(=O)N3CCOC3=O)ccc2c1 | CI | 0 |
COc1ccc2cc(C(C)C(=O)N3C(=O)OCC3(C)C)ccc2c1 | CI | 0 |
Cc1cn(C2CN(O)CC(CO)O2)c(=O)[nH]c1=O | CI | 0 |
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