smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(C=C1Nc2ccc([N+](=O)[O-])cc2N=C1NC12CC3CC(CC(C3)C1)C2)c1ccccc1 | CI | 0 |
COc1ccc(C=Cc2sc3ccccc3[n+]2CCCCI)cc1OC.[I-] | CI | 0 |
COc1cc(C=Cc2sc3ccccc3[n+]2C)ccc1N(C)C.[I-] | CI | 0 |
CN(C)c1ccc(C=Cc2sc3ccccc3[n+]2C)cc1.[I-] | CI | 0 |
CCOC(=O)C1=CC(C)(C(=O)OCC)Nc2c(O)nc(OC)nc2N1 | CI | 0 |
CCOC(=O)C1=CC(C)(C(=O)OCC)Nc2c(O)nc(SC)nc2N1 | CI | 0 |
CCOC(=O)C1=CC(C)(C(=O)OCC)Nc2c(O)nc(N)nc2N1 | CI | 0 |
O=c1ccn(C2CCC3(CO)CC23)c(=O)[nH]1 | CI | 0 |
Cc1cn(C2CCC3(CO)CC23)c(=O)[nH]c1=O | CI | 0 |
Cc1cn(C2CC(O)C3(CO)CC23)c(=O)[nH]c1=O | CI | 0 |
O=[N+]([O-])C1CCC(=NO)c2nonc21 | CI | 0 |
ON=C1CCCc2nonc21 | CI | 0 |
NN=C1CCCc2nonc21 | CI | 0 |
CC(C)(CN1CCCCC1)C(C=Cc1ccc(Cl)c(Cl)c1)=NNC(=O)NN=C(C=Cc1ccc(Cl)c(Cl)c1)C(C)(C)CN1CCCCC1.Cl | CI | 0 |
Cc1ccc(C=CC(=NNC(=O)NN=C(C=Cc2ccc(C)cc2)C(C)(C)CN2CCCCC2)C(C)(C)CN2CCCCC2)cc1.Cl | CI | 0 |
COc1ccc(C=CC(=NNC(=O)NN=C(C=Cc2ccc(OC)cc2)C(C)(C)CN2CCCCC2)C(C)(C)CN2CCCCC2)cc1.Cl | CI | 0 |
COC(=O)C(=O)c1c2ccccc2n2ccc3c4ccccc4[nH]c3c12 | CI | 0 |
O=Cc1c2ccccc2n2ccc3c4ccccc4[nH]c3c12 | CI | 0 |
c1ccc2c(c1)cc1c3[nH]c4ccccc4c3ccn21 | CI | 0 |
CCC1(c2ccccc2)Sc2ccccc2-n2cccc2C1=O | CA | 1 |
O=C1c2cccn2-c2ccccc2SC1c1ccccc1 | CI | 0 |
CC1(c2ccccc2)Sc2ccccc2-n2cccc2C1=O | CM | 1 |
CC1=NN(c2nc(N)nc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)n2)C(C)(C)C1 | CM | 1 |
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3N=CCC3C)n2)c(S)cc1Cl | CM | 1 |
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N3N=CCC3C)n2)c(SCC(=O)O)cc1Cl | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N(C)C)n2)c(S)cc1Cl | CM | 1 |
Cc1cc(S(=O)(=O)Nc2nc(N)nc(N(C)C)n2)c(SCC(=O)O)cc1Cl | CI | 0 |
CCC(Sc1cc(Cl)c(C)cc1S(=O)(=O)Nc1nc(N)nc(N(C)C)n1)C(=O)O | CI | 0 |
Cc1cc(S(=O)(=O)Nc2nc(=N)n(C)[nH]2)c(S)cc1Cl | CI | 0 |
CC(=O)Oc1cc(S(=O)(=O)Nc2nc(=N)[nH][nH]2)c(S)cc1Cl | CI | 0 |
COC(=O)c1ccc(S)c(S(=O)(=O)Nc2nc(=N)[nH][nH]2)c1 | CI | 0 |
O=C(O)Cn1ncn(NC(=O)Cc2ccccc2)c1=S | CI | 0 |
CC(C)(C)OC(=O)Cn1ncn(NC(=O)Cc2ccccc2)c1=S | CI | 0 |
CN(C(=O)Cc1ccccc1)n1cnn(CC(=O)OC(C)(C)C)c1=S | CI | 0 |
CCOP1(=O)CC(C)=C(Cl)C(OC)C1 | CI | 0 |
CCOP1(=O)CC(C)=C(Cl)C(O)C1 | CI | 0 |
COC1(C)CP(=O)(OC(C)C)CC(C)=C1Cl | CI | 0 |
Cc1c2c(nc3ccccc13)C(=O)c1cccnc1C2=O | CI | 0 |
CN(C)C=Cc1c2c(nc3ccccc13)C(=O)c1cccnc1C2=O | CI | 0 |
CN(C)CCc1c2c(nc3ccccc13)C(=O)c1cccnc1C2=O | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OC(=O)c6ccccc6)c(C(=O)O)c5)c5cc(Cl)c(OC(=O)c6ccccc6)c(C(=O)O)c5)CCC4(C)C3CCC12C | CI | 0 |
COC(=O)c1cc(C(=CCCC2CCC3(C)C(CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)c2cc(Cl)c(OC(=O)c3ccccc3)c(C(=O)OC)c2)cc(Cl)c1OC(=O)c1ccccc1 | CI | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCC=C(c5cc(Cl)c(OC(=O)c6ccccc6)c(C(=O)O)c5)c5cc(Cl)c(OC(=O)c6ccccc6)c(C(=O)O)c5)CCC4(C)C3CCC12C.[NaH] | CI | 0 |
Cc1noc(NS(=O)(=O)c2ccc(NC(=S)NC=C(C#N)C(N)=O)cc2)c1C | CI | 0 |
CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)C(F)(F)F | CI | 0 |
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C | CI | 0 |
O=[N+]([O-])c1ccc2[nH]c(=S)n(C=C(c3ccccc3)S(=O)Cc3ccccc3)c2c1 | CI | 0 |
Cc1ccc2c(c1)[nH]c(=S)n2C=C(c1ccccc1)S(=O)Cc1ccccc1 | CI | 0 |
O=S(Cc1ccccc1)C(=Cn1c(=S)[nH]c2ccccc21)c1ccccc1 | CI | 0 |
O=[N+]([O-])c1ccc2[nH]c(=S)n(C=C(c3ccc(Cl)cc3)S(=O)(=O)Cc3ccc(Cl)cc3)c2c1 | CI | 0 |
O=[N+]([O-])c1ccc2[nH]c(=S)n(C=C(c3ccc(Cl)cc3Cl)S(=O)(=O)Cc3ccc(Cl)cc3Cl)c2c1 | CI | 0 |
Cc1ccc2c(c1)[nH]c(=S)n2C=C(c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(Cl)cc1 | CI | 0 |
NC(=S)NC=C(c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl | CI | 0 |
CC(=S)NC=C(c1ccc(Cl)cc1Cl)S(=O)(=O)Cc1ccc(Cl)cc1Cl | CI | 0 |
NC(=S)C(=S)NC=C(c1ccc(Cl)cc1)S(=O)(=O)Cc1ccc(Cl)cc1 | CI | 0 |
O=C1NC(=O)C(=CN2C(=O)C(=Cc3ccc([N+](=O)[O-])cc3)SC2=S)C(=O)N1 | CI | 0 |
COc1cc(C=C2SC(=S)N(C=C3C(=O)NC(=O)NC3=O)C2=O)cc(OC)c1OC | CI | 0 |
O=C1NC(=O)C(=CN2C(=O)C(=Cc3ccc(O)cc3)SC2=S)C(=O)N1 | CI | 0 |
O=C1C(=Cc2cccc(O)c2)SC(=S)N1C=Cc1nc2ccccc2nc1O | CI | 0 |
COc1ccc(C=C2SC(=S)N(C=Cc3nc4ccccc4nc3O)C2=O)cc1OC | CI | 0 |
COc1cc(C=C2SC(=S)N(C=Cc3nc4ccccc4nc3O)C2=O)cc(OC)c1OC | CI | 0 |
c1ccc(-c2sc(-c3cccs3)cc2Cc2cccs2)cc1 | CI | 0 |
Clc1cccc(-c2sc(-c3cccs3)cc2Cc2cccs2)c1 | CI | 0 |
Fc1ccc(-c2sc(-c3cccs3)cc2Cc2cccs2)cc1 | CI | 0 |
COc1c(Br)cc(C=C(C#N)c2cccnc2)cc1Br | CI | 0 |
N#CC(=Cc1cc(Br)c(O)c(Br)c1)c1cccnc1 | CI | 0 |
COc1ccc(C=C(C#N)c2cccnc2)cc1OC | CI | 0 |
N#Cc1nc(COCCOCc2ccccc2)oc1N | CM | 1 |
N#Cc1nc(COCCOCc2ccc(F)cc2)oc1N | CI | 0 |
COc1ccc(COCCOCc2nc(C#N)c(N)o2)cc1 | CI | 0 |
CCCCCCCC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C | CI | 0 |
CC(CC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C)[Si](C)(C)C | CI | 0 |
C=CCC(C)CCC(=O)N1C2CC3CCC2(CS1(=O)=O)C3(C)C | CI | 0 |
CCN1C(=O)C(=CNc2ccccc2)SC1=NNc1nc(C)c(C(C)=O)s1 | CI | 0 |
CCN1C(=O)C(=CNc2ccccc2)SC1=NNc1nc(C)cs1 | CI | 0 |
CCOC(=O)Cc1csc(NN=C2SC(=CNc3ccccc3)C(=O)N2CC)n1 | CI | 0 |
CCOC(=O)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cn1c(=S)[nH]c2ccccc21)C(=O)c1ccccc1 | CI | 0 |
CCOC(=O)C(=Cn1c(=S)[nH]c2cc(C)ccc21)C(=O)c1ccccc1 | CI | 0 |
Cc1csc(NC=C2C(=O)Oc3ccccc3C2=O)n1.Cl | CI | 0 |
CCOC(=O)Cc1csc(NC=C2C(=O)Oc3ccccc3C2=O)n1.Cl | CI | 0 |
CC(=O)c1sc(NC=C2C(=O)Oc3ccccc3C2=O)nc1C.Cl | CI | 0 |
COc1cccc(C=C2SC(=S)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)c1O | CI | 0 |
COc1ccccc1C=C1SC(=S)N(C=C2C(=O)Oc3ccccc3C2=O)C1=O | CI | 0 |
O=C1Oc2ccccc2C(=O)C1=CN1C(=O)C(=Cc2ccc([N+](=O)[O-])cc2)SC1=S | CI | 0 |
CN(NC(=O)C(=Cc1ccc(O)cc1)NC(=O)c1ccccc1)c1ccnc2cc(Cl)ccc12 | CI | 0 |
O=C(NNc1ccnc2cc(Cl)ccc12)C(=Cc1ccccc1Cl)NC(=O)c1ccccc1 | CI | 0 |
COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)NN(C)c2ccnc3cc(Cl)ccc23)cc1OC | CI | 0 |
Br.CCN1C(=O)C(=CNc2ccccc2)SC1=NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 | CI | 0 |
CCN1C(=O)C(=CNc2ccccc2)SC1=NNc1nc(-c2ccc(O)c(O)c2)cs1 | CI | 0 |
CCN1C(=O)C(=CNc2ccccc2)SC1=NNc1nc(-c2ccccc2)cs1 | CI | 0 |
CC(=O)C(=CN1CC(=O)NC1=S)C(=O)Nc1ccccc1C | CI | 0 |
CC(=O)C(=CN1CC(=O)NC1=S)C(=O)Nc1ccccc1 | CI | 0 |
CC(=O)C(=CN1CC(=O)NC1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(=O)C(=CNC(=S)c1ccncc1)C(=O)Nc1ccccc1C | CI | 0 |
COc1ccccc1NC(=O)C(=CNC(=S)c1ccncc1)C(C)=O | CI | 0 |
CC(=O)C(=CNC(=S)c1ccncc1)C(=O)Nc1ccccc1 | CI | 0 |
CC(=O)c1sc2n(C)c(=O)c3ccccc3[n+]2c1C.[Cl-] | CI | 0 |
C=CCn1c(=O)c2ccccc2[n+]2c(C)c(C(=O)OCC)sc12.[Cl-] | CM | 1 |
Cc1csc2n(C)c(=O)c3ccccc3[n+]12.[Cl-] | CI | 0 |
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