smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
O=C(Nc1ccccc1)N(C1=NCC(CI)S1)c1ccc(F)c(F)c1 | CI | 0 |
Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCC(C)S2)cc1C | CI | 0 |
CC1CN=C(N(C(=O)Nc2ccc(Cl)c(Cl)c2)c2ccccc2)S1 | CI | 0 |
Cc1cccc(N(C(=O)Nc2ccc(Cl)c(Cl)c2)C2=NCC(C)S2)c1 | CI | 0 |
CC1CN=C(N(C(=O)Nc2ccc(Cl)cc2)c2cccc(Cl)c2)S1 | CI | 0 |
CC1CN=C(N(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)S1 | CI | 0 |
Cc1ccc(N(C(=O)Nc2ccc(F)c(Cl)c2)C2=NCC(C)S2)cc1 | CI | 0 |
O=C(Nc1ccccc1)N(C1=NCC(CI)S1)c1ccc(F)cc1F | CI | 0 |
CC(=NNC(=S)Nc1ccccc1)c1cccc(C(C)=NNC(=S)Nc2ccccc2)n1 | CI | 0 |
CC(=NNC(=S)Nc1ccc(Cl)cc1)c1cccc(C(C)=NNC(=S)Nc2ccc(Cl)cc2)n1 | CI | 0 |
CC(=NNC(=S)Nc1cccc(Cl)c1)c1cccc(C(C)=NNC(=S)Nc2cccc(Cl)c2)n1 | CI | 0 |
CC(=NNC(=S)Nc1ccccc1Cl)c1cccc(C(C)=NNC(=S)Nc2ccccc2Cl)n1 | CI | 0 |
COc1ccc(NC(=S)NN=C(C)c2cccc(C(C)=NNC(=S)Nc3ccc(OC)cc3)n2)cc1 | CI | 0 |
CC(=NNC(=S)Nc1ccc([N+](=O)[O-])cc1)c1cccc(C(C)=NNC(=S)Nc2ccc([N+](=O)[O-])cc2)n1 | CI | 0 |
CC(=NNC(=S)Nc1ccc(C)cc1)c1cccc(C(C)=NNC(=S)Nc2ccc(C)cc2)n1 | CI | 0 |
CC(=NNC(=S)Nc1cccc(C)c1)c1cccc(C(C)=NNC(=S)Nc2cccc(C)c2)n1 | CI | 0 |
CC(=NNC(=S)Nc1ccccc1C)c1cccc(C(C)=NNC(=S)Nc2ccccc2C)n1 | CI | 0 |
COc1ccccc1NC(=S)NN=C(C)c1cccc(C(C)=NNC(=S)Nc2ccccc2OC)n1 | CI | 0 |
S=C(NN=C(c1ccccc1)c1ccccn1)Nc1ccccc1 | CI | 0 |
S=C(NN=C(c1ccccc1)c1ccccn1)Nc1ccccc1Cl | CI | 0 |
S=C(NN=C(c1ccccc1)c1ccccn1)Nc1cccc(Cl)c1 | CI | 0 |
S=C(NN=C(c1ccccc1)c1ccccn1)Nc1ccc(Cl)cc1 | CI | 0 |
Cc1ccccc1NC(=S)NN=C(c1ccccc1)c1ccccn1 | CI | 0 |
Cc1cccc(NC(=S)NN=C(c2ccccc2)c2ccccn2)c1 | CI | 0 |
Cc1ccc(NC(=S)NN=C(c2ccccc2)c2ccccn2)cc1 | CI | 0 |
COc1ccc(NC(=S)NN=C(c2ccccc2)c2ccccn2)cc1 | CI | 0 |
O=[N+]([O-])c1ccc(NC(=S)NN=C(c2ccccc2)c2ccccn2)cc1 | CI | 0 |
COc1ccccc1NC(=S)NN=C(c1ccccc1)c1ccccn1 | CI | 0 |
COc1ccc(C=CC(=O)OCCc2ccccc2)cc1OC | CI | 0 |
COc1cc(C=CC(=O)OCCc2ccccc2)ccc1O | CI | 0 |
COc1ccc(C=CC(=O)OCCc2ccccc2)cc1O | CI | 0 |
O=C(C=Cc1cc(O)ccc1O)OCCc1ccccc1 | CM | 1 |
O=C(C=Cc1ccc(O)c(O)c1O)OCCc1ccccc1 | CI | 0 |
O=C(C=Cc1cc(O)c(O)cc1O)OCCc1ccccc1 | CI | 0 |
O=C(C=Cc1cc(O)c(O)c(O)c1)OCCc1ccccc1 | CI | 0 |
O=C(C=Cc1ccc(F)c(F)c1)OCCc1ccccc1 | CI | 0 |
O=C(C=Cc1cc(F)ccc1F)OCCc1ccccc1 | CI | 0 |
O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC(N3CCCC3)C2C)OCO4)c1OC | CI | 0 |
CCC1C(c2cccc(OC)c2O)c2cc3c(cc2OC1N1CCCC1)OCO3 | CI | 0 |
COc1ccccc1C1c2cc3c(cc2OC(N2CCCC2)C1C)OCO3 | CI | 0 |
CCC1C(c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2OC1N1CCCC1)OCO3 | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC(N3CCCC3)C2C)OCO4)c1 | CI | 0 |
CC1C(c2ccc(F)cc2)c2cc3c(cc2OC1N1CCCC1)OCO3 | CI | 0 |
CC1C(c2ccc(N(C)C)cc2)c2cc3c(cc2OC1N1CCCC1)OCO3 | CI | 0 |
COc1cc(OC)c(C2c3cc4c(cc3OC(N3CCCC3)C2C)OCO4)c(OC)c1 | CI | 0 |
CC1C(c2ccccc2O)c2cc3c(cc2OC1N1CCCC1)OCO3 | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(N3CCCC3)C2C)OCO4)cc(OC)c1O | CI | 0 |
O=C(Cc1ccccc1)NNc1nc(NNC(=O)c2ccncc2)nc(Nc2ccccc2)n1 | CI | 0 |
Cc1ccccc1Nc1nc(NNC(=O)Cc2ccccc2)nc(NNC(=O)c2ccncc2)n1 | CM | 1 |
COc1ccccc1Nc1nc(NNC(=O)Cc2ccccc2)nc(NNC(=O)c2ccncc2)n1 | CI | 0 |
O=C(Cc1ccccc1)NNc1nc(NNC(=O)c2ccncc2)nc(Nc2cccc(Cl)c2)n1 | CI | 0 |
Cc1cccc(Nc2nc(NNC(=O)Cc3ccccc3)nc(NNC(=O)c3ccncc3)n2)c1 | CI | 0 |
COc1cccc(Nc2nc(NNC(=O)Cc3ccccc3)nc(NNC(=O)c3ccncc3)n2)c1 | CI | 0 |
O=C(Cc1ccccc1)NNc1nc(NNC(=O)c2ccncc2)nc(Nc2ccc(Cl)cc2)n1 | CI | 0 |
Cc1ccc(Nc2nc(NNC(=O)Cc3ccccc3)nc(NNC(=O)c3ccncc3)n2)cc1 | CI | 0 |
COc1ccc(Nc2nc(NNC(=O)Cc3ccccc3)nc(NNC(=O)c3ccncc3)n2)cc1 | CM | 1 |
O=C(Cc1ccccc1)NNc1nc(NNC(=O)c2ccncc2)nc(Nc2ccc([N+](=O)[O-])cc2)n1 | CI | 0 |
CC(=O)C(=Cn1c(=S)[nH]c2ccccc21)C(=O)Nc1ccccc1C | CI | 0 |
CC(=O)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccccc1C | CI | 0 |
COc1ccccc1NC(=O)C(=Cn1c(=S)[nH]c2ccccc21)C(C)=O | CI | 0 |
CC(=O)C(=Cn1c(=S)[nH]c2ccccc21)C(=O)Nc1ccccc1 | CI | 0 |
COc1ccc(NC(=O)C(=Cn2c(=S)[nH]c3cc(C)ccc32)C(C)=O)cc1 | CI | 0 |
COc1ccccc1NC(=O)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(C)=O | CI | 0 |
COc1ccccc1NC(=O)C(=Cn1c(=S)[nH]c2cc(C)ccc21)C(C)=O | CI | 0 |
CC(=O)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(=O)C(=Cn1c(=S)[nH]c2ccccc21)C(=O)Nc1ccc([N+](=O)[O-])cc1 | CI | 0 |
CC(=O)C(=Cn1c(=S)[nH]c2ccc([N+](=O)[O-])cc21)C(=O)Nc1ccc(Cl)cc1 | CI | 0 |
NC(=O)NC=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
CCCCNC(=O)NC=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
NC(=S)NC=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
C=CCNC(=S)NC=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
CC(=O)NNC(=S)NC=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
CCCNC(=S)NC=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
CCCCCCCCNC(=S)NC=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
CCCCNC(=S)NC=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
NC(=S)C(=S)NC=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
CC(C)(C)OC(=O)NC=C1C(=O)Oc2ccccc2C1=O | CI | 0 |
COc1ccc(C2SC(=Cc3ccccc3)C(=O)N2NC(=O)Cc2ccccc2)cc1 | CI | 0 |
COc1ccc(C2SC(=Cc3ccccc3O)C(=O)N2NC(=O)Cc2ccccc2)cc1 | CI | 0 |
COc1ccc(C=C2SC(c3ccc(OC)cc3)N(NC(=O)Cc3ccccc3)C2=O)cc1 | CI | 0 |
COc1ccc(C2SC(=Cc3ccc(O)cc3)C(=O)N2NC(=O)Cc2ccccc2)cc1 | CI | 0 |
COc1ccc(C2SC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)N2NC(=O)Cc2ccccc2)cc1 | CI | 0 |
COc1ccc(C2SC(=Cc3cccc([N+](=O)[O-])c3)C(=O)N2NC(=O)Cc2ccccc2)cc1 | CI | 0 |
COc1ccc(C2SC(=Cc3cccc(O)c3)C(=O)N2NC(=O)Cc2ccccc2)cc1 | CI | 0 |
COc1ccc(C2SC(=Cc3ccc(OC)cc3OC)C(=O)N2NC(=O)Cc2ccccc2)cc1 | CI | 0 |
COc1ccc(C2SC(=Cc3cc(OC)c(OC)c(OC)c3)C(=O)N2NC(=O)Cc2ccccc2)cc1 | CI | 0 |
COc1ccc(C2SC(=Cc3cccc(OC)c3)C(=O)N2NC(=O)Cc2ccccc2)cc1 | CI | 0 |
Nc1nc(O)c2ncn(C3C=CC(O)CC3)c2n1 | CI | 0 |
Nc1nc(Cl)c2ncn(C3C=CC(O)CC3)c2n1 | CI | 0 |
Nc1nc(Cl)c2ncn(C3C=CC(CO)CC3)c2n1 | CI | 0 |
Nc1nc(N)c2ncn(C3C=CC(CO)CC3)c2n1 | CI | 0 |
Nc1nc(O)c2ncn(C3C=CC(CO)CC3)c2n1 | CI | 0 |
COC(=O)OCC1C=CC(n2cnc3c(Cl)nc(N)nc32)CC1 | CI | 0 |
OCC1C=CC(n2cnc3c(Cl)ncnc32)CC1 | CI | 0 |
Nc1ncnc2c1ncn2C1C=CC(CO)CC1 | CI | 0 |
OCC1C=CC(n2cnc3c(O)ncnc32)CC1 | CI | 0 |
COC(=O)OCC1C=CC(n2cnc3c(Cl)ncnc32)CC1 | CI | 0 |
Clc1ccccc1C1=NN(c2ccccc2)C2c3cc(Br)ccc3OCC12 | CI | 0 |
Clc1ccccc1C1=NN(c2ccccc2)C2c3ccccc3OCC12 | CI | 0 |
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