smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CCN(CC)CCSc1c2ccccc2nc2c(OC)ccc(OC)c12 | 0 |
CCSc1c2ccccc2nc2c(OC)ccc(OC)c12 | 0 |
COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12 | 0 |
COc1ccc(OC)c2c(=O)c3ccccc3[nH]c12 | 0 |
CCn1c2ccccc2c(=O)c2c(OC)ccc(OC)c21 | 0 |
CCN(CC)CCn1c2ccccc2c(=O)c2c(OC)ccc(OC)c21 | 0 |
O=c1c2ccccc2[nH]c2c(O)ccc(O)c12 | 0 |
CCN(CC)CCn1c2ccccc2c(=O)c2c(O)ccc(O)c21 | 0 |
COc1ccc(C(=O)O)c2c(=O)c3ccccc3[nH]c12 | 0 |
COc1ccc(C(=O)O)c2c(=O)c3cccnc3[nH]c12 | 0 |
COc1cc(C)c2c(=O)c3c(oc2c1)C(=O)c1c(OC)c(OC)cc(OC)c1C3=O | 0 |
Cc1ccc2c(c1)C1(C)OC(CC(N)C1O)O2.Cl | 0 |
CC(=O)OC1CC2Oc3ccc(C)cc3C(C)(O2)C1=O | 0 |
CC(=O)NC1CC2Oc3ccc(C)cc3C(C)(O2)C1O | 0 |
O=C1C=CC(=CC=C2C=CN(CCCCCCCCCCC(=O)NCCCCCCCCCCCC(=O)O)C=C2)C=C1.[KH] | 0 |
CCCCCNC(=O)CCCCCCCCCCCNC(=O)CCCCCCCCCCN1C=CC(=CC=C2C=CC(=O)C=C2)C=C1 | 0 |
CC(C)(C)c1nc2c(o1)C(=Nc1ccccc1)c1ccccc1C2=O | 0 |
CC(C)(C)c1nc2c(o1)C(=Nc1ccc(F)cc1)c1ccccc1C2=O | 0 |
Cl.Nc1nc(O)c2c(n1)NCC(CO)N2 | 0 |
CCC(C)C1NC(=O)C2CCCN2C(=O)CNC(=O)C(C)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)NC1=O | 0 |
O=C1C2C(c3ccccc3)=NN(C(=O)c3ccccc3)C2C(=O)N1c1ccccc1 | 0 |
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1 | 0 |
OCC1=CC(NC2CC(CO)C(O)C(O)C2O)C(O)C(O)C1O | 0 |
CN1NC2(CCCCC2)ON=C1c1ccccc1 | 0 |
Cc1ccc(C2OC(COCc3ccc(Cl)cc3)C(OCc3ccc(Cl)cc3)C2O)cc1 | 0 |
c1ccc(COCC2OC3c4ccccc4COC3C2OCc2ccccc2)cc1 | 0 |
COC1OC(COCc2ccc(Cl)cc2)C(OCc2ccc(Cl)cc2)C1N=[N+]=[N-] | 0 |
COC1OC(CO)C(O)C1N | 0 |
OCC1OC2c3ccccc3COC2C1OCc1ccccc1 | 0 |
CC(NC(=O)C(C)NC(=O)C(CC(N)=O)NC(=O)CN)C(=O)NC(CO)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(N)=O | 0 |
Cc1[nH]c2c(C)cccc2c1C1Cc2ccccc2N1.Cl | 0 |
COc1ccc(C2=[N+]([O-])c3ccccc3C2=O)cc1 | 0 |
O=C1C(c2ccccc2)=[N+]([O-])c2ccccc21 | 0 |
Cc1ccccc1C1=[N+]([O-])c2ccccc2C1=O | 0 |
O=C1C(c2ccccc2)=[N+]([O-])c2ccc(Cl)cc21 | 0 |
Cc1ccc(C2=[N+]([O-])c3ccccc3C2=O)cc1 | 0 |
O=C1C(c2ccc(Cl)cc2)=[N+]([O-])c2ccccc21 | 0 |
Cc1ccccc1[C-]1C(=O)c2cc(Cl)ccc2[N+]1=O | 0 |
O=C1C(c2ccccc2)=[N+]([O-])c2cc([N+](=O)[O-])ccc21 | 0 |
O=C1C(c2ccc(Br)cc2)=[N+]([O-])c2ccccc21 | 0 |
Cc1[nH]c2ccccc2c1C1Cc2ccccc2N1.Cl | 0 |
Cc1cccc2c1NC(c1c(C)[nH]c3ccccc13)C2.Cl | 0 |
CC1=Nc2ccccc2C1C(Cc1ccccc1N)c1c(C)[nH]c2ccccc12.Cl | 0 |
COC(=O)c1c(C(=O)OC)c(C(=O)OC)c2c([nH]c3ccccc32)c1C(=O)OC | 0 |
C=CCCCn1ccc2ccccc21 | 0 |
CC1(C)Cc2nnsc2C2=C1C(=O)CCS2 | 0 |
CCOC(=O)c1cn(CC)c2cc3c(cc2c1=O)SCS3 | 0 |
COC1OC(COCc2ccc(Cl)cc2)C(OCc2ccc(Cl)cc2)C1O | 0 |
COc1ccc2nc(-c3cccs3)cc(C(O)CN3CCSCC3)c2c1 | 0 |
CC1CCC2(C)C(CC=C(C=O)C2(O)C=O)C12CO2 | 0 |
COc1ccc(C2Oc3c(c(O)cc4c3C(c3ccc(O)cc3O)C(O)C(c3ccc(O)c(O)c3)O4)CC2O)cc1O | 0 |
N#CN=C1C=CC(=C(C#N)C#N)C=C1 | 0 |
S=C(NCCCCCCNC(=S)Nc1c2ccccc2nc2ccccc12)Nc1c2ccccc2nc2ccccc12 | 0 |
O=C1OC(=O)C([Se]c2ccccc2)=C1[Se]c1ccccc1 | 0 |
COC(=O)C([Se]c1c(C)cc(C)cc1C)=C([Se]c1c(C)cc(C)cc1C)C(=O)OC | 0 |
O=C(O)C(F)(F)F.O=C1C(Br)=CC2(C=C1Br)CCNC1=C2C2=NCCc3c[nH]c(c32)C1=O | 0 |
Cl.c1ccc2c(c1)[nH]c1cnc3c4cccnc4[nH]c3c12 | 1 |
COC1=C(C(=O)OC(C)(C)C)C23CCCCC2(C(C(=O)OC(C)(C)C)=C(OC)C3C(=O)OC(C)(C)C)C1C(=O)OC(C)(C)C | 0 |
CC(C)(C)OC(=O)C1=C(O)C(C(=O)OC(C)(C)C)C23CCCCC12C(C(=O)OC(C)(C)C)C(O)=C3C(=O)OC(C)(C)C | 0 |
COC12CCC(=O)N1C=Cc1c2[nH]c2ccccc12 | 0 |
Cc1nc2c(o1)C(=Nc1ccccc1)c1nc(C)oc1C2=Nc1ccccc1 | 0 |
Fc1ccc(N=C2C=CC(=Nc3ccc(F)cc3)c3ccccc32)cc1 | 0 |
Cc1nc2c(o1)C(=Nc1ccc(I)cc1)c1ccccc1C2=Nc1ccc(I)cc1 | 0 |
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)C(O)CC(C)(O)C1 | 0 |
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC(C)(O)CC3O | 0 |
COc1cc(C2c3cc4c(cc3C(NC(=O)c3cccs3)C3COC(=O)C23)OCO4)cc(OC)c1OC | 0 |
COc1cc(C2c3cc4c(cc3C(NS(C)(=O)=O)C3COC(=O)C23)OCO4)cc(OC)c1OC | 0 |
COc1cc(C2c3cc4c(cc3C(NCC(O)CO)C3COC(=O)C23)OCO4)cc(OC)c1OC | 0 |
COc1cc(CNC2c3cc4c(cc3C(c3cc(OC)c(OC)c(OC)c3)C3C(=O)OCC23)OCO4)cc(OC)c1OC | 0 |
O=C1OC2CCC3=CCC(c4ccccc4)C=C1C32 | 0 |
CC1(C(=O)O)CCOc2ccccc21 | 0 |
COc1cc(C2c3cc4c(cc3C(N)C3COC(=O)C23)OCO4)cc(OC)c1O | 0 |
COc1ccccc1C12OC(=O)C1(C)Oc1ccccc1C2=O | 0 |
CC1=C2C(=CC(C)(CO)C2O)C(=O)C(C)(O)C12CC2 | 0 |
CC1=C2C(=CC(C)(C)C2O)C(=O)C(C)(O)C12CC2 | 0 |
CC1=C2C(=O)C(C)(C)C=C2C(=O)C(C)(O)C12CC2 | 0 |
CCC1CC2C(=O)N(c3ccccc3)C(=O)C2c2[nH]c3ccccc3c21 | 0 |
CC(C)CCC1CC2C(=O)N(c3ccccc3)C(=O)C2c2[nH]c3ccccc3c21 | 0 |
CC(C)CC1CC2C(=O)N(c3ccccc3)C(=O)C2c2[nH]c3ccccc3c21 | 0 |
CC1CC2C(=O)N(c3ccccc3)C(=O)C2c2[nH]c3ccccc3c21 | 0 |
CCC1C(C)c2c([nH]c3ccccc23)C2C(=O)N(c3ccccc3)C(=O)C21 | 0 |
O=C1C2c3[nH]c4ccccc4c3C3CCCC3C2C(=O)N1c1ccccc1 | 0 |
O=C1C2c3[nH]c4ccccc4c3C3CCCCCCC3C2C(=O)N1c1ccccc1 | 0 |
O=C1C2c3[nH]c4ccccc4c3C3CCCCCCCCCCC3C2C(=O)N1c1ccccc1 | 0 |
O=C1C2c3[nH]c4ccccc4c3C3CCCCCC3C2C(=O)N1c1ccccc1 | 0 |
O=C1C2c3[nH]c4ccccc4c3C3CCC(c4ccccc4)CC3C2C(=O)N1c1ccccc1 | 0 |
CC1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4ccccc4)C(=O)C3C2C1 | 0 |
O=C1NC(=O)C2C1c1[nH]c3ccccc3c1C1CCCC12 | 0 |
CCCCN1C(=O)C2c3[nH]c4ccccc4c3C3CCCCC3C2C1=O.CCCCN1C(=O)C2c3[nH]c4ccccc4c3C3CCCCC3C2C1=O | 0 |
Cn1c2c(c3ccccc31)C1CCCCC1C1C(=O)NC(=O)C21 | 0 |
O=C1C2c3[nH]c4ccccc4c3C3CCCCC3C2C(=O)N1c1ccccc1 | 0 |
CC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4ccccc4)C(=O)C3C2C1 | 0 |
Cn1c2c(c3ccccc31)C1CCCCCCC1C1C(=O)OC(=O)C21 | 0 |
O=C1C=C(c2[nH]c3ccccc3c2C2=CC(=O)c3ccccc3C2=O)C(=O)c2ccccc21 | 0 |
O=C1C(c2ccc([N+](=O)[O-])cc2)=[N+]([O-])c2ccc([N+](=O)[O-])cc21 | 0 |
O=C1C([C-]2C(=O)c3ccccc3[N+]2=O)=[N+]([O-])c2ccccc21 | 0 |
O=C1C(=O)N(C(=O)c2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc21 | 0 |
O=C1C(c2ccccc2)=[N+]([O-])c2cc([N+](=O)[O-])c(C(Cl)=Cc3ccccc3)cc21 | 0 |
O=C1C(=O)N(C(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21 | 0 |
CC(=O)N1C(=O)C(=O)c2cc(Cl)ccc21 | 0 |
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