smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
COC1CCON1C(=O)c1ccccc1 | CI | 0 |
CCOC1CCN(C(=O)c2ccccc2)O1 | CI | 0 |
CCOC1CC(C)N(C(=O)c2ccccc2)O1 | CI | 0 |
CC(=O)N1C(Nc2ccccc2)CCN1c1ccccc1 | CI | 0 |
CC(=O)NN(c1ccccc1)C1CCN(c2ccccc2)N1C(C)=O | CI | 0 |
CC(=O)Nc1ccccc1NC1CC(C)N(c2ccccc2)N1C(C)=O | CI | 0 |
Cn1c(=O)c(-c2ccccc2)c(N=[N+]=[N-])c2ccccc21 | CI | 0 |
Cn1c(=O)c(-c2ccccc2)c(O)c2ccccc21 | CI | 0 |
C=CCn1c(=O)c(-c2ccccc2)c(O)c2ccccc21 | CI | 0 |
CCn1c(=O)c2c3ccc(OC(C)=O)cc3[nH]c2c2ccc(OC(C)=O)cc21 | CI | 0 |
CCn1c(=O)c2c3ccc(O)cc3[nH]c2c2ccc(O)cc21 | CI | 0 |
CCn1c(=O)c2c3ccc(OC)cc3[nH]c2c2ccc(OC)cc21 | CI | 0 |
CCC(C)C1N[Ir-3]([PH](C)(C)C)([PH](C)(C)C)([PH](C)(C)C)[OH+]C1=O.[Cl-] | CI | 0 |
C[PH](C)(C)[Ir-3]1([PH](C)(C)C)([PH](C)(C)C)NC(CO)C(=O)[OH+]1.[Cl-] | CI | 0 |
CC(O)C1N[Ir-3]([PH](C)(C)C)([PH](C)(C)C)([PH](C)(C)C)[OH+]C1=O.[Cl-] | CI | 0 |
O=C1c2ccccc2S(=O)(=O)c2ccccc21 | CM | 1 |
O=C1c2ccccc2S(=O)(=O)c2c1cccc2[N+](=O)[O-] | CI | 0 |
O=C(O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O | CI | 0 |
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CC#N | CI | 0 |
CCOC(=O)C(NC(=O)CC)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(F)(F)F | CI | 0 |
CCOC(=O)C(NC(=O)CC(C)C)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(F)(F)F | CI | 0 |
CN(N=Cc1cccs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | CI | 0 |
O=[N+]([O-])c1ccc(Cl)cc1NN=Cc1cccs1 | CI | 0 |
CN(N=Cc1cccs1)c1ccc(Cl)cc1[N+](=O)[O-] | CI | 0 |
Nc1ncnc2c1ncn2C1CCC2(CO)CC12 | CI | 0 |
OCC12CCC(n3cnc4c(O)ncnc43)C1C2 | CI | 0 |
Nc1ncnc2c1ncn2C1CC(O)C2(CO)CC12 | CI | 0 |
O=C(CC(C(=O)c1cccs1)c1ccsc1)c1ccc(Cl)s1 | CI | 0 |
O=C(CC(C(=O)c1cccs1)c1ccsc1)c1cccs1 | CI | 0 |
Cc1ccsc1C(=O)C(CC(=O)c1cccs1)c1ccsc1 | CI | 0 |
O=C(C=Cc1cccs1)c1ccc(Cl)cc1 | CI | 0 |
O=C(C=Cc1cccs1)c1ccc([N+](=O)[O-])cc1 | CI | 0 |
O=C(C=Cc1cccs1)c1ccccc1Cl | CI | 0 |
Cc1cccc(C)c1NC(=O)C(=O)C(c1ccccc1Cl)S(=O)(=O)Cc1ccccc1Cl | CM | 1 |
CCc1cccc(C(C)C)c1NC(=O)C(=O)C(c1ccccc1)S(=O)(=O)Cc1ccccc1 | CI | 0 |
CCOc1ccccc1NC(=O)C(=O)C(c1ccccc1)S(=O)(=O)Cc1ccccc1 | CI | 0 |
Cc1ccc(Nc2nc(C)c(C(=O)CC(=NNC(N)=S)C(=O)Nc3ccc(Cl)cc3C)s2)cc1 | CI | 0 |
Cc1ccc(Nc2nc(C)c(C(=O)CC(=NNC(N)=S)C(=O)Nc3cc(Cl)cc(Cl)c3)s2)cc1 | CI | 0 |
CCOc1ccc(NC(=O)C(CC(=O)c2sc(Nc3ccc(C)cc3)nc2C)=NNC(N)=S)cc1 | CI | 0 |
CCCn1c(=O)c2ccccc2[n+]2c(-c3ccc([N+](=O)[O-])cc3)csc12.[Br-] | CI | 0 |
C=CCn1c(=O)c2ccccc2[n+]2c(-c3cccc([N+](=O)[O-])c3)csc12.[Cl-] | CI | 0 |
Cn1c(=O)c2ccccc2[n+]2c(-c3cccc([N+](=O)[O-])c3)csc12.[Br-] | CI | 0 |
CCCNC(=S)NC=C1C(=O)Nc2ccccc2C1=O | CI | 0 |
CCCCCCCCCCCCCCCCCCNC(=S)NC=C1C(=O)Nc2ccccc2C1=O | CI | 0 |
CCCCNC(=S)NC=C1C(=O)Nc2ccccc2C1=O | CI | 0 |
CC1=CC(=O)C(=Cn2c(=S)[nH]c3cc(C)ccc32)C(=O)O1 | CI | 0 |
CC1=CC(=O)C(=Cn2c(=S)[nH]c3ccc([N+](=O)[O-])cc32)C(=O)O1 | CM | 1 |
CC1=CC(=O)C(=Cn2c(=S)[nH]c3ccccc32)C(=O)O1 | CI | 0 |
COc1ccc(C=C2SC(NNc3nc(-c4ccccc4)cs3)=NC2=O)cc1OC | CI | 0 |
COc1cc(C=C2SC(NNc3nc(-c4ccc(Br)cc4)cs3)=NC2=O)cc(OC)c1OC | CI | 0 |
COc1cccc(C=C2SC(NNc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)=NC2=O)c1O | CI | 0 |
Cn1c(=S)[nH]c2c(Cl)cc(Cl)cc2c1=O | CI | 0 |
C=CCn1c(=S)[nH]c2c(Cl)cc(Cl)cc2c1=O | CI | 0 |
Nn1c(=S)[nH]c2ccccc2c1=O | CI | 0 |
CC1(C)CC(=O)C(=CNC(N)=S)C(=O)C1 | CI | 0 |
CC1(C)CC(=O)C(=CNC(=S)C(N)=S)C(=O)C1 | CI | 0 |
NC(=S)NC=C1C(=O)CCCC1=O | CI | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(Cc3ccccc3)c21 | CI | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(Cc3ccc([N+](=O)[O-])cc3)c21 | CI | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(Cc3cccc([N+](=O)[O-])c3)c21 | CI | 0 |
CCCN1CCC(=O)N(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1=S | CI | 0 |
O=C1CCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=S)N1CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | CI | 0 |
O=C1CCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=S)N1 | CI | 0 |
Nc1nc(-c2ccco2)cc(-c2ccco2)n1 | CI | 0 |
Cc1ccc(-c2cc(-c3ccco3)nc(N)n2)o1 | CI | 0 |
Nc1nc(-c2ccco2)cc(-c2ccc(CO)o2)n1 | CI | 0 |
c1ccc(N2N=C(c3ccco3)CC2c2ccco2)cc1 | CI | 0 |
Cc1ccc(C2CC(c3ccco3)=NN2c2ccccc2)o1 | CI | 0 |
OCc1ccc(C2CC(c3ccco3)=NN2c2ccccc2)o1 | CI | 0 |
N#Cc1sc2c(c1O)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
CCOC(=O)c1sc2c(c1O)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
CC(=O)c1sc2c(c1O)c(=O)n(-c1ccccc1)c(=S)n2-c1ccccc1 | CI | 0 |
CCOC(=O)c1c(N)n(-c2ccccc2)c(=O)n(-c2ccccc2)c1=O | CI | 0 |
[N-]=[N+]=Nc1cc(=O)n(-c2ccccc2)c(=O)n1-c1ccccc1 | CI | 0 |
CCOC(=O)C=Cc1c(Cl)n(-c2ccccc2)c(=O)n(-c2ccccc2)c1=O | CI | 0 |
OCC1OC(n2nc(-c3ccccc3)nc2-c2cnccn2)C(O)C1O | CI | 0 |
COc1ccc(-c2nc(-c3cnccn3)n(C3OC(CO)C(O)C3O)n2)cc1 | CI | 0 |
COc1cccc(-c2nc(-c3cnccn3)n(C3OC(CO)C(O)C3O)n2)c1 | CI | 0 |
C(=Cc1ccccc1)Cn1nc(-c2ccccc2)nc1-c1cnccn1 | CI | 0 |
COc1ccc(-c2nc(-c3cnccn3)n(CC=Cc3ccccc3)n2)cc1 | CM | 1 |
COc1cccc(-c2nc(-c3cnccn3)n(CC=Cc3ccccc3)n2)c1 | CM | 1 |
Cc1cccc(-c2nc(-c3cnccn3)n(Cc3ccccc3)n2)c1 | CI | 0 |
COc1ccc(-c2nc(-c3cnccn3)n(Cc3ccccc3)n2)cc1 | CM | 1 |
COc1cccc(-c2nc(-c3cnccn3)n(Cc3ccccc3)n2)c1 | CI | 0 |
OCCOCn1nc(-c2ccccc2)nc1-c1cnccn1 | CI | 0 |
COc1ccc(-c2nc(-c3cnccn3)n(COCCO)n2)cc1 | CI | 0 |
COc1cccc(-c2nc(-c3cnccn3)n(COCCO)n2)c1 | CI | 0 |
N#CC(c1nc2ccccc2[nH]1)=c1sc(=Cc2ccccc2)c(=O)n1-c1ccccc1 | CI | 0 |
COc1ccc(C=c2sc(=C(C#N)c3nc4ccccc4[nH]3)n(-c3ccccc3)c2=O)cc1 | CI | 0 |
N#CC(c1nc2ccccc2[nH]1)=c1sc(=Cc2ccc(Cl)cc2)c(=O)n1-c1ccccc1 | CI | 0 |
CCN(CC)c1cccc2c1C(=NO)CCCC2 | CI | 0 |
NC(=O)NN=C1CCCCc2ccccc21 | CI | 0 |
NC(=S)NN=C1CCCCc2ccccc21 | CI | 0 |
O=c1oc2cc(O)ccc2c2[nH]c3cc(O)ccc3c12 | CI | 0 |
CC(=O)Oc1ccc2c(c1)[nH]c1c3ccc(OC(C)=O)cc3oc(=O)c21 | CI | 0 |
COc1ccc2c(c1)[nH]c1c3ccc(OC)cc3oc(=O)c21 | CI | 0 |
O=S(=O)(N=S(c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccccc1 | CI | 0 |
Cc1ccc(S(=NS(=O)(=O)c2ccc(C)cc2)c2ccc(C)cc2)cc1 | CI | 0 |
O=S(=O)(N=S(c1ccccc1)c1ccccc1)c1ccccc1 | CI | 0 |
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(c4ncc(-c5ccccc5)s4)CCC32)C1 | CI | 0 |
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