smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCOC(=O)C1(C(N)=O)C(=O)c2ccncc2C1=O | 0 |
N#CC1(C#N)C(=O)c2ccncc2C1=O | 0 |
CCOC(=O)C(C(C)=O)=C(OC(C)=O)c1ccncc1C(=O)O | 0 |
CCOC(=O)C1(C(C)=O)OC(=O)c2cnccc21 | 0 |
CCOC(=O)C1(C#N)OC(=O)c2cnccc21 | 0 |
O=C(O)c1cnccc1-c1cc(=O)[nH]n1-c1ccccc1 | 0 |
N#CC1C(=O)N(c2ccccc2)NC12OC(=O)c1ccncc12 | 0 |
N=C1NN(c2ccccc2)C2(c3ccncc3C(=O)O)C1C(=N)NN2c1ccccc1 | 0 |
CCCCCCSCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O | 0 |
O=C(C=Cc1ccccc1)Nc1ccccc1SCCCCl | 0 |
CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1 | 0 |
CN1CN(c2ccccc2)C2(CCN(C(=O)OC(C)(C)C)CC2)C1=O | 0 |
CN1CN(c2ccccc2)C2(CCNCC2)C1=O | 0 |
O=C1CC(c2ccccc2)Sc2ccccc2N1 | 0 |
Cc1cc(N2CCCC2)c([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
CC(=O)OC1CCn2c1nc1cc([N+](=O)[O-])c(C)cc12 | 0 |
CC(=O)Nc1cc2nc3n(c2cc1C)CCC3OC(C)=O | 0 |
CC(=O)Nc1c(C)cc2c(nc3n2CCC3OC(C)=O)c1[N+](=O)[O-] | 0 |
CC(=O)Nc1c(C)cc2c(nc3n2CCC3O)c1[N+](=O)[O-] | 0 |
Cc1ccc(Cc2nn(C)c(=O)n2N)cc1 | 0 |
CCc1n[nH]c(=O)n1CCO | 0 |
O=c1[nH]nc(Cc2ccccc2)n1CCO | 0 |
O=c1[nH]nc(Cc2ccc(Cl)cc2)n1CCO | 0 |
O=c1[nH]nc(Cc2ccc([N+](=O)[O-])cc2)n1CCO | 0 |
O=c1[nH]nc(Cc2ccccc2)n1CCCl | 0 |
CC(=O)OCCn1c(Cc2ccc(C)cc2)nn(C(C)=O)c1=O | 0 |
CC(=O)OCCn1c(Cc2ccc(Cl)cc2)nn(C(C)=O)c1=O | 0 |
CC(=O)OCCn1c(Cc2ccc([N+](=O)[O-])cc2)nn(C(C)=O)c1=O | 0 |
O=C1CCC(=O)N1n1c(Cc2ccc(Cl)cc2)n[nH]c1=O | 0 |
Nc1nc(Cl)cc(Oc2ccc(Cl)cc2)n1 | 0 |
Nc1nc(Cl)cc(Nc2ccc3c(c2)CCC3)n1 | 0 |
Clc1cc(Cl)nc(Nc2ccc3c(c2)CCC3)n1 | 0 |
CCCCc1ccc(NC(=N)N)cc1.O=[N+]([O-])O | 0 |
Cc1ccc(OCC2OC(n3cnc4c(N(C)C)nc(Br)nc43)CC2Oc2ccc(C)cc2)cc1 | 0 |
Nc1nc(Br)nc2ncn(C3CC(O)C(CO)O3)c12 | 0 |
Cc1ccc(OCC2OC(n3cnc4c(Cl)nc(N)nc43)CC2Oc2ccc(C)cc2)cc1 | 0 |
Sc1nc(S)c2nc[nH]c2n1 | 0 |
CSc1nc(SC)c2nc[nH]c2n1 | 0 |
CS(=O)(=O)c1nc(O)c2nc[nH]c2n1 | 0 |
Cc1ccc(Nc2nc(O)nc(O)c2N=O)cc1 | 0 |
CCCCc1ccc(Nc2nc(SC)c3nc[nH]c3n2)cc1 | 0 |
Oc1cc(N=Nc2ccc(Cl)c(Cl)c2)nc(O)n1 | 0 |
CCCCc1ccc(Nc2nc(S)c3nc[nH]c3n2)cc1 | 0 |
CCCCc1ccc(Nc2nc(N)c3nc[nH]c3n2)cc1 | 0 |
Nc1ccc(Cc2c(N)nc(O)nc2O)cc1 | 0 |
CSc1ccc(Nc2cc(O)nc(O)n2)cc1 | 0 |
CN(Cc1ccccc1)c1cc(=O)n(C)c(=O)[nH]1 | 0 |
Nc1ccc(Nc2cc(O)nc(O)n2)cc1Cl | 0 |
Cn1c(=S)[nH]c(N)c(Cc2ccccc2)c1=O | 0 |
Nc1nc(Cl)nc(NCc2ccccc2)n1 | 0 |
CC(=O)Nc1ccc(Nc2nc(O)nc(O)n2)cc1 | 0 |
COc1cc(Nc2ccc3c(c2)CCC3)nc(OC)n1 | 0 |
Cc1ccc(Nc2nc(O)nc(O)n2)cc1N | 0 |
O=C(O)Cn1cnc2c(O)nc(Nc3ccccc3)nc21 | 0 |
Cc1ccc(OCC2OC(n3cnc4nc(N)nc(Cl)c43)CC2Oc2ccc(C)cc2)cc1 | 0 |
Oc1nc(Nc2ccc(F)c(Cl)c2)nc2[nH]cnc12 | 0 |
C=CCn1cnc2c(O)nc(Nc3ccccc3)nc21 | 0 |
OCCSCC(O)Cn1cnc2c(O)nc(Nc3ccccc3)nc21 | 0 |
COC(=O)c1ccc(Nc2nc(O)c3nc[nH]c3n2)cc1 | 0 |
Cc1ccc(OCC2OC(n3cnc4c(Cl)nc(Nc5cc(Cl)cc(Cl)c5)nc43)CC2Oc2ccc(C)cc2)cc1 | 0 |
N#Cc1ccc(Nc2nc(O)c3nc[nH]c3n2)cc1 | 0 |
Oc1nc(Nc2cccc(CC(F)(F)F)c2)nc2[nH]cnc12 | 0 |
Oc1nc(Nc2ccc(Br)c(C(F)(F)F)c2)nc2[nH]cnc12 | 0 |
Fc1ccc(Nc2nc(Cl)c3nc[nH]c3n2)cc1Cl | 0 |
Cc1ccc(OCC2OC(n3cnc4c(Cl)ncnc43)CC2Oc2ccc(C)cc2)cc1 | 0 |
CSc1ncnc2c1ncn2C1CC(Oc2ccc(C)cc2)C(COc2ccc(C)cc2)O1 | 0 |
Nc1nc(O)cc(Nc2cc(F)c(Cl)c(F)c2)n1 | 0 |
Cc1ccc(OCC2OC(n3cnc4nc(Cl)nc(Cl)c43)CC2Oc2ccc(C)cc2)cc1 | 0 |
CSc1nc(Br)nc2c1ncn2C1CC(Oc2ccc(C)cc2)C(COc2ccc(C)cc2)O1 | 0 |
CSc1nc(Br)nc2ncn(C3CC(Oc4ccc(C)cc4)C(COc4ccc(C)cc4)O3)c12 | 0 |
CSc1nc(SC)c2ncn(C3CC(Oc4ccc(C)cc4)C(COc4ccc(C)cc4)O3)c2n1 | 0 |
CCNc1nc(O)c2ncn(C3CC(O)C(COP(=O)(O)O)O3)c2n1.N | 0 |
Oc1nc(Nc2ccc(Cl)cc2)nc2[nH]cnc12 | 0 |
Oc1ccc(Cl)cc1C1=NC(N=Cc2ccccc2)=NC(c2ccccc2)C1 | 0 |
O=S(=O)(c1ccc(NC(=S)Nc2ccccc2)cc1)c1ccc(NC(=S)Nc2ccccc2)cc1 | 0 |
CC(=O)Oc1ccccc1C(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)c3ccccc3OC(C)=O)cc2)cc1 | 0 |
CC1=CC(Nc2ccc(S(=O)(=O)c3ccc(NC4=NCCNC(C)=C4)cc3)cc2)=NCCN1 | 0 |
O=c1c2ccccc2nc(-c2ccccc2)n1N=Cc1ccccc1[N+](=O)[O-] | 0 |
CN(C)c1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1 | 0 |
Cc1nc2ccccc2c(=O)n1N=Cc1ccc(N(C)C)cc1 | 0 |
COc1ccc(C2=C(N)c3cc(OC)ccc3C2=O)cc1 | 0 |
COc1ccc(C2=C(N)c3ccccc3C2=O)cc1 | 0 |
COc1ccc2c(c1)C(N)=C(c1ccccc1)C2=O | 0 |
COc1ccc(C2=C(N)c3c(Cl)cccc3C2=O)cc1 | 0 |
COc1ccc(C2=C(N)c3ncccc3C2=O)cc1 | 0 |
COc1ccc(C2=C(N)c3c(OC)cccc3C2=O)cc1 | 0 |
COc1ccc2c(c1)C(N)=C(c1ccccc1OC)C2=O | 0 |
CCOC(=O)c1cc2cc(Cc3ccc4[nH]c(C(=O)OCC)cc4c3)ccc2[nH]1 | 0 |
c1cc2cc(Cc3ccc4[nH]ccc4c3)ccc2[nH]1 | 0 |
CCOC(=O)c1cc2c(ccc3cc(C(=O)OCC)[nH]c32)[nH]1 | 0 |
Brc1ccc(-c2[nH]c3ccccc3c2N=Nc2ccccc2)cc1 | 0 |
CCOC(=O)c1cc2cc(C)cc(C(=O)c3ccc([N+](=O)[O-])cc3)c2[nH]1 | 0 |
CCOC(=O)c1cc2c(C(=O)c3ccc([N+](=O)[O-])cc3)c(C(C)=O)ccc2[nH]1 | 0 |
CC1(C)C2CCC1(C)C(OC(=O)NNC(=O)OC1CC3CCC1(C)C3(C)C)C2 | 0 |
O=c1c2nc3ccccc3c(=O)n2ncn1-c1ccccc1Cl | 0 |
O=C(Nn1cnn2c(=O)c3ccccc3nc2c1=O)c1ccccc1 | 0 |
CCCN1C(=O)CN(S(=O)(=O)c2ccc(Cl)cc2)C1=O | 0 |
Nc1nc(O)c2c(n1)NC(c1ccccc1)=CC2c1ccc(Cl)cc1 | 0 |
Cc1ccccc1Nc1nc2ccccc2nc1NS(=O)(=O)c1ccccc1 | 0 |
Cc1cccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)c1 | 0 |
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