smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1=Cc1ccccc1O | 0 |
CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1=Cc1cccc(O)c1 | 0 |
CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(O)cc1 | 0 |
CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1=Cc1cccc([N+](=O)[O-])c1 | 0 |
COc1ccc(C=C2C(=O)N(C(=O)c3ccc(Cl)cc3)N=C2C)cc1OC | 0 |
COc1cc(C=C2C(=O)N(C(=O)c3ccc(Cl)cc3)N=C2C)cc(OC)c1OC | 0 |
CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1=Cc1ccco1 | 0 |
CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1=Cc1c(O)cc(O)c2ccccc12 | 0 |
CC1=NN(C(=O)c2ccc(Cl)cc2)C(=O)C1=Cc1ccc(Cl)cc1 | 0 |
CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1ccccc1O | 0 |
CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1ccc(O)cc1 | 0 |
CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1ccc([N+](=O)[O-])cc1 | 0 |
CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1cccc(O)c1 | 0 |
COc1cc(C=C2C(=O)N(C(=O)Cc3ccccc3)N=C2C)ccc1O | 0 |
COc1ccc(C=C2C(=O)N(C(=O)Cc3ccccc3)N=C2C)cc1OC | 0 |
CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=CC=Cc1ccccc1 | 0 |
CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1ccco1 | 0 |
COc1cc(C=C2C(=O)N(C(=O)Cc3ccccc3)N=C2C)cc(OC)c1OC | 0 |
CC1=NN(C(=O)Cc2ccccc2)C(=O)C1=Cc1c(O)ccc2ccccc12 | 0 |
COc1ccccc1C=C1C(=O)N(C(=O)Cc2ccccc2)N=C1C | 0 |
COc1cccc(C=C2C(=O)N(C(=O)Cc3ccccc3)N=C2C)c1 | 0 |
CC(=O)Nc1ccc(C(=O)N2N=C(C)C(=Cc3ccccc3O)C2=O)cc1 | 0 |
COc1ccc(C=C2C(=O)N(C(=O)c3ccc(NC(C)=O)cc3)N=C2C)cc1 | 0 |
CC(=O)Nc1ccc(C(=O)N2N=C(C)C(=Cc3ccc(O)cc3)C2=O)cc1 | 0 |
COc1ccccc1C=C1C(=O)N(C(=O)c2ccc(NC(C)=O)cc2)N=C1C | 0 |
CC(=O)Nc1ccc(C(=O)N2N=C(C)C(=Cc3cccc(O)c3)C2=O)cc1 | 0 |
COc1cccc(C=C2C(=O)N(C(=O)c3ccc(NC(C)=O)cc3)N=C2C)c1 | 0 |
CC(=O)Nc1ccc(C(=O)N2N=C(C)C(=Cc3cccc([N+](=O)[O-])c3)C2=O)cc1 | 0 |
COc1cc(C=C2C(=O)N(C(=O)c3ccc(NC(C)=O)cc3)N=C2C)ccc1O | 0 |
COc1ccc(C=C2C(=O)N(C(=O)c3ccc(NC(C)=O)cc3)N=C2C)cc1OC | 0 |
CC(=O)Nc1ccc(C(=O)N2N=C(C)C(=Cc3c(O)ccc4ccccc34)C2=O)cc1 | 0 |
Cn1nc2ccc3nccc(N(CCO)CCO)c3c2n1 | 0 |
Cn1nc2ccc3nccc(NCCNCCCl)c3c2n1 | 0 |
CCn1c2ccccc2c2ccc3c(c21)C(=O)c1ccccc1C3=O | 0 |
COc1ccc2c3ccc4c(c3n(C)c2c1)C(=O)C=CC4=O | 0 |
COc1ccc2c3ccc4c(c3n(C)c2c1)C(=O)c1ccccc1C4=O | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CC(C)CC(C)C4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CC(C)(C)CC(C)(C)C4C3C2=O)cc1 | 0 |
CCOc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | 0 |
COc1ccccc1N1C(=O)C2c3[nH]c4ccccc4c3C3CCC(C(C)(C)C)CC3C2C1=O | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1OC | 0 |
CC(=O)c1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | 0 |
CSc1ccc(NC(=O)C2c3[nH]c4ccccc4c3C3CCC(C(C)(C)C)CC3C2C(=O)O)cc1 | 0 |
O=C1C2ON3c4ccccc4C(=O)C3(c3ccccc3)C2C(=O)N1c1ccccc1 | 0 |
On1c(-c2ccccc2)c(-c2ccccc2N2CCCC2)c2ccccc21 | 0 |
O=C1c2ccccc2N2Oc3ccccc3C12c1ccccc1 | 0 |
CC(=O)OC1CC2(c3ccccc3)C(=O)c3ccccc3N2O1 | 0 |
O=C1c2ccccc2N2OC3C4CCC(C4)C3C12c1ccccc1 | 0 |
O=C1C2CCC(C2)C12CC1(c3ccccc3)C(=O)c3ccccc3N1O2 | 0 |
COC(=O)C1CC2(c3ccccc3)C(=O)c3ccccc3N2O1 | 0 |
CC(=O)C1CC2(c3ccccc3)C(=O)c3ccccc3N2O1 | 0 |
COCC12CC(CC1=O)C1C2ON2c3ccccc3C(=O)C12c1ccccc1 | 0 |
O=C1c2ccccc2N2OC3(N4CCOCC4)CCCC3C12c1ccccc1 | 0 |
O=C1c2ccccc2N2OC3(N4CCCC4)CCCC3C12c1ccccc1 | 0 |
O=C1c2ccccc2N2OC3(N4CCCC4)CCCCC3C12c1ccccc1 | 0 |
O=C1c2ccccc2N(O)C1(c1ccccc1)C1CCCC=C1N1CCOCC1 | 0 |
Cc1ccc(-c2cc(=S)n(-c3ccccc3)c3[nH]c(=S)n(-c4ccccc4)c(=N)c23)cc1 | 0 |
CN=C1CC2c3cc(OC)c(OC)cc3CCN2C2=C1C(=O)CC(C)(C)C2.Cl | 0 |
O=C1NCC2=C1CCC1c3ccccc3CCN21 | 0 |
CCC(=O)NCC1(c2c[nH]c3ccccc23)SCCS1 | 0 |
CNS(=O)(=O)NNS(=O)(=O)c1ccccc1 | 0 |
C=CCOC(C)n1c(C)c(Br)c(=O)[nH]c1=O | 0 |
O=C(c1ccccc1)c1nnn(Cc2ccccc2Cn2nnc(C(=O)c3ccccc3)c2C(=O)c2ccccc2)c1C(=O)c1ccccc1 | 0 |
COC(=O)c1onc(-c2c(OC)cc(OC)cc2OC)c1C(=O)OC | 0 |
COC1OC(OC)C2C(c3c(C)cc(C)cc3C)=NOC12 | 0 |
O=C(c1ccccc1)c1nnn(Cc2cccc(Cl)c2)c1C(=O)c1ccccc1 | 0 |
O=C(c1ccccc1)C1N=NN(Cc2ccccc2[N+](=O)[O-])C1C(=O)c1ccccc1 | 0 |
COC1C=CC23c4cc5c(cc4COC2(O)CN(C)C3C1)OCO5 | 0 |
CC(=O)CCCCCCCCCCCCC1CCC(C)C(O)N1 | 0 |
O=C1C=C(N2CCCC2)C=C(N2CCCC2)C1 | 0 |
Cl.OC1CN2CCCC(O)C2C1O | 0 |
CC(=CCS(=O)(=O)CCNC(=N)N)CCC=C(C)CCC1(C)C(C)=CCCC1C | 0 |
CC(=CCCC(=CCS(=O)(=O)CCNC(=N)N)CO)CCC1(C)C(C)=CCCC1C | 0 |
O=C1Sc2cc3c(cc2C(=O)N2CCCC12)OCO3 | 0 |
OC1COc2c3ccccc3nn2C1 | 0 |
COc1cc2c3c(c1)[nH]c(=S)n3C(=O)CS2 | 0 |
O=c1c([Se]c2coc3ccccc3c2=O)coc2ccccc12 | 0 |
COc1ccc2c(=O)c([Se]c3coc4cc(OC)ccc4c3=O)coc2c1 | 0 |
Cc1cccc2c(=O)c([Se]c3coc4c(C)cccc4c3=O)coc12 | 0 |
N.O=C(c1cc(Cl)c(O)c(C(=O)O)c1)c1cc(Cl)c(O)c(C(=O)O)c1 | 0 |
N.O=C(O)c1cc(Cc2cc(Cl)c(O)c(C(=O)O)c2)cc(Cl)c1O | 0 |
c1ccc([PH]([Au-][n+]2cc[n-]c2)(c2ccccc2)c2ccccc2)cc1 | 0 |
CCC1(CC)C(=O)[NH+]([Au-][PH](c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)[NH+]([Au-][PH](c2ccccc2)(c2ccccc2)c2ccccc2)C1=O | 0 |
c1ccc(Cn2cc[n+]3c2[Au-][n+]2ccn(Cc4ccccc4)c2[Au-][n+]2ccn(Cc4ccccc4)c2[Au-]3)cc1 | 0 |
CC1=NN(c2ccccc2)C(=O)C1([Au-][PH](c1ccccc1)(c1ccccc1)c1ccccc1)[Au-][PH](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
Oc1ccc(-c2c3ccccc3c(-c3ccc(O)cc3)c3ccccc23)cc1 | 0 |
COc1ccc(-c2c3ccccc3c(-c3ccc(OC)cc3)c3ccccc23)cc1 | 0 |
COc1ccc2c(c1)c1cc(OC)ccc1n2CCCCOc1ccc(-c2c3ccccc3c(-c3ccc(OCCCCn4c5ccc(OC)cc5c5cc(OC)ccc54)cc3)c3ccccc23)cc1 | 0 |
COc1ccc(-c2c3ccccc3c(-c3ccc(OCCCCCBr)cc3)c3ccccc23)cc1 | 0 |
CC1(C)C2CCC3(C2)CS(=O)(=O)N2OC231 | 0 |
O=C1Cc2nc(CO)c(CO)c(CO)c2CO1 | 0 |
O=C(CP(=O)(O)O)c1cccs1 | 0 |
CCOC(=O)C(OCC1CC=CCC1)Sc1ccccc1 | 0 |
COc1ccc(N2C(=O)C(N3C(=O)C=CC3=O)C2C=O)cc1 | 0 |
O=C(O)CN1CCSc2ccccc2CN(CC(=O)O)CCSc2ccccc2C1 | 0 |
COC(=O)C1C2C=CC(C2)N1C(C)c1ccccc1 | 0 |
C#CC(C)(C)OCCCCOc1cc(O)c2c(=O)c3ccccc3n(C)c2c1 | 0 |
C=C(C)C1Cc2c(cc(OC)c3c(=O)c4ccccc4n(C)c23)O1 | 0 |
COc1c(C)c2c(c3c1c(=O)c1ccccc1n3C)C=CC(C)(C)O2 | 0 |
CS(=O)(=O)O.Cc1c2[nH]c3ccc(Br)cc3c2c(C)c2nccc(O)c12 | 0 |
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