smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CN(C)CC1CCCC(=Cc2ccc(OC(=O)C=Cc3ccc(Cl)cc3)cc2)C1=O.Cl | 0 |
CN(C)CC1CCCC(=Cc2ccc(OC(=O)C=Cc3ccc(Cl)c(Cl)c3)cc2)C1=O.Cl | 0 |
O=C(C=Cc1ccccc1)Oc1ccc(C=C2CCCC(=Cc3ccc(OC(=O)C=Cc4ccccc4)cc3)C2=O)cc1 | 0 |
Cc1ccc(C=CC(=O)Oc2ccc(C=C3CCCC(=Cc4ccc(OC(=O)C=Cc5ccc(C)cc5)cc4)C3=O)cc2)cc1 | 0 |
O=C1C(=Cc2ccc(OC(=O)c3ccccc3)cc2)CCCC1=Cc1ccc(OC(=O)c2ccccc2)cc1 | 0 |
O=C1C(=Cc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)CCCC1=Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1 | 0 |
Cc1ccc(C(=O)Oc2ccc(C=C3CCCC(=Cc4ccc(OC(=O)c5ccc(C)cc5)cc4)C3=O)cc2)cc1 | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)NC(C)C(=O)NC(C(=O)NC(C=O)Cc1ccccc1)C(C)C | 0 |
CC(=O)Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(N)c3ccccc43)cc2c1 | 0 |
COc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(N)c3ccccc43)cc2c1 | 0 |
Nc1ccc2[nH]c(C(=O)N3CC(CCl)c4c3cc(N)c3ccccc43)cc2c1 | 0 |
Cc1cccc2c(N)c3cccc(C(=O)NCCCNCCN)c3nc12.Cl | 0 |
CNc1c2cccc(C)c2nc2c(C(=O)NCCN(C)C)cccc12.Cl | 0 |
Cc1cccc2c(N)c3cccc(C(=O)NCCNCCN)c3nc12.Cl | 0 |
O=C([O-])C(F)(F)F.Oc1cc(O)c2ccc(-c3ccc(O)c(O)c3)[o+]c2c1 | 0 |
COC(C(=O)OCC1C2OC(c3cc4c(cc32)OCO4)C1COC(C)=O)(c1ccccc1)C(F)(F)F | 0 |
O=S(=O)(c1ccccc1)C1CC(c2nc3ccccc3[nH]2)=NO1 | 0 |
CC(=O)Oc1c2c(c(CC=C(C)C)c3c1C(=O)C1=CC4CC5C(C)(C)OC(CC=C(C)C(=O)O)(C4=O)C15O3)OC(C)(CCC=C(C)C)C=C2 | 0 |
CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O | 0 |
CCCc1[nH]c2ccccc2c1-c1c(CCC)[nH]c2ccccc12 | 0 |
CCOC(=O)CSC1NC(C(=O)OC)CC1OC | 0 |
CC=C1CC(C(=O)OC)N(C(=O)OCc2ccccc2)C1=S | 0 |
COC(=O)C1CC(=CN(C)C)C(=S)N1 | 0 |
COC(=O)C1CCC(=S)N1C(=O)OCc1ccccc1 | 0 |
COC(=O)C1CC=C(SC(=O)c2ccccc2)N1C(=O)c1ccccc1 | 0 |
COC(=O)C1CCC(=S)N1C(=O)c1ccccc1 | 0 |
COC(=O)C1CC(C=[N+](C)C)=C(SC)N1C(=O)OCc1ccccc1.[I-] | 0 |
COC(=O)C1CC(C=[N+](C)C)=C(SC)N1.[I-] | 0 |
COC(=O)C1CCC(=S)N1C(C)=O | 0 |
CCOP(=Nc1ccc(N(C)C)cc1)(OCC)OCC | 0 |
CCOP(=O)(Nc1ccc(N(C)C)cc1)OCC | 0 |
COc1cc(OCc2ccc3nc(-c4ccccc4)c(Cl)nc3c2)cc(OC)c1OC | 0 |
COc1cc(OC)cc(OCc2ccc3nc(-c4ccccc4)c(Cl)nc3c2)c1 | 0 |
COc1ccc(OCc2ccc3nc(-c4ccccc4)c(Cl)nc3c2)cc1 | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(OCc2ccc3nc(-c4ccccc4)c(Cl)nc3c2)cc1)C(=O)OCC | 0 |
CCOC(=O)CCC(NC(=O)c1ccc(Oc2nc3ccccc3nc2C(=O)OCC)cc1)C(=O)OCC | 0 |
N#Cc1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1 | 0 |
CCOC(=O)c1nc2ccccc2nc1Nc1ccc(C(=O)OC)s1 | 0 |
COC(=O)c1ccc(OCc2ccc3nc(-c4ccccc4)c(Cl)nc3c2)cc1 | 0 |
N#Cc1ccc(OCc2ccc3nc(-c4ccccc4)c(Cl)nc3c2)cc1 | 0 |
Fc1ccc(OCc2ccc3nc(-c4ccccc4)c(Cl)nc3c2)cc1 | 0 |
C#CCN(Cc1ccc2nc(-c3ccccc3)c(Cl)nc2c1)c1ccc(F)cc1 | 0 |
CCOC(=O)c1nc2ccccc2nc1Oc1cc(OC)c(OC)c(OC)c1 | 0 |
Fc1ccc(OCc2nc3cc(C(F)(F)F)ccc3nc2-c2ccccc2)cc1 | 0 |
Cc1c2c(n(CCc3ccc(Cl)cc3)c1C)NN=C(C#N)S2(=O)=O | 0 |
Cc1c2c(n(CCc3ccccc3)c1C)NN=C(C#N)S2(=O)=O | 0 |
CCCCn1c(C)c(C)c2c1NN=C(C#N)S2(=O)=O | 0 |
Cc1c2c(n(CCN(C)C)c1C)NN=C(C#N)S2(=O)=O | 0 |
Cc1c2c(n(CC(c3ccccc3)c3ccccc3)c1C)NN=C(C#N)S2(=O)=O | 0 |
Cc1c2c(n(Cc3ccccn3)c1C)NN=C(C#N)S2(=O)=O | 0 |
N#CC1=CNc2sccc2S1(=O)=O | 0 |
Nc1sccc1S(=O)(=O)c1ccsc1N | 0 |
Cc1oc(N)c(S(=O)(=O)c2cc3ccccc3[n+]([O-])c2N)c1C | 0 |
Cc1oc2c(c1C)S(=O)(=O)C(C#N)=C(c1ccccc1)N2 | 0 |
CCOC(=O)C1=C(C#N)S(=O)(=O)c2c(oc(C)c2C)N1 | 0 |
Cc1oc2c(c1C)S(=O)(=O)C(C#N)=CN2 | 0 |
CC1=C(C#N)S(=O)(=O)c2c(oc(C)c2C)N1 | 0 |
Cc1oc2c(c1C)S(=O)(=O)C(C#N)=C(N(C)C)N2 | 0 |
Cc1oc2c(c1C)S(=O)(=O)C(C#N)C(c1ccccc1)N2 | 0 |
Cc1c2c(n(CCc3ccc(Cl)cc3)c1C)NC(c1ccccc1)C(C#N)S2(=O)=O | 0 |
Cc1ccc(S(=O)(=O)c2ccsc2NC(=O)C(F)(F)F)cc1 | 0 |
O=C(Nc1sccc1S(=O)(=O)c1ccc(Cl)cc1)C(F)(F)F | 0 |
O=C(Nc1sccc1S(=O)(=O)c1ccccc1)c1ccccc1 | 0 |
Cc1ccc(S(=O)(=O)c2ccsc2NC(=O)c2ccccc2)cc1 | 0 |
CC(=O)Nc1sccc1S(=O)(=O)c1ccsc1NC(C)=O | 0 |
Clc1c2ccccc2nc2c1[nH]c1ccccc12 | 0 |
O=C(C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C12CC3CC(CC(C3)C1)C2 | 0 |
O=C(O)C12C3C4(C(=O)O)C1C1(C(=O)O)C2C3(C(=O)O)C41 | 0 |
CCOC(=O)C1C(c2ccc(OC)cc2)c2c(n[nH]c2O)CC1(C)O | 0 |
CCOC(=O)C1C(c2ccc(OC)cc2)c2c(n[nH]c2O)CC1(O)OCC | 0 |
CCOC(=O)C1C(c2ccc(OC)cc2)c2c(nn(-c3ccccc3)c2O)CC1(C)O | 0 |
CCOC(=O)C1C(c2ccc(OC)cc2)c2c(nn(-c3ccccc3)c2O)CC1(O)OCC | 0 |
CCOC(=O)C1C(c2ccc(O)c(OC)c2)c2c(n[nH]c2O)CC1(C)O | 0 |
C=CCOc1ccc(C2c3c(n[nH]c3O)CC(C)(O)C2C(=O)OC)cc1OC | 0 |
C=CCOc1ccc(C2c3c(n[nH]c3O)CC(O)(OCC)C2C(=O)OCC)cc1OC | 0 |
CCOC(=O)C1C(c2ccc3c(c2)OCO3)c2c(n[nH]c2O)CC1(C)O | 0 |
CCOC(=O)C1C(c2ccc3c(c2)OCO3)c2c(n[nH]c2O)CC1(O)OCC | 0 |
CC(C)CCn1[nH]c(=N)c2nc3ccccc3nc21 | 0 |
CCN(CC)CCn1[nH]c(=N)c2nc3ccccc3nc21 | 0 |
Cc1cc2c(cc1C)[n+](=O)[c-](C#N)c(NCCCN(C)C)[n+]2[O-].Cl | 0 |
Cc1ccc(Nc2[c-](C#N)[n+](=O)c3cc(Cl)ccc3[n+]2[O-])cc1 | 0 |
CCC(Cl)=NOC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 | 0 |
CC(Cl)=NOC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 | 0 |
CCCC(Cl)=NOC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 | 0 |
CC(C)C(Cl)=NOC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 | 0 |
NC(=S)NN=Cc1cc(CN2CCOCC2)c(N)cn1 | 0 |
CCOC(=O)C1(C(=O)OCC)CC23OCCC(=O)C2C2C(=O)OC(C)(C)OC23C1 | 0 |
CCOC(=O)C1(C(=O)OCC)CC(=O)C2(C1)OCCC1OC(=O)CC12 | 0 |
COC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 | 0 |
CC(C)(C)OC(=O)N1CCC(C(=O)O)CC1 | 0 |
CC(C)(C)OC(=O)N1CCC(NC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)CC1 | 0 |
CC(=O)NC1C(CO)OC2OC(C)(C)OC21 | 0 |
CC1(C)OC2OC(CO)C(OS(C)(=O)=O)C2O1 | 0 |
CC1(C)OC2OC(CO[Si](C)(C)C(C)(C)C)C(N=[N+]=[N-])C2O1 | 0 |
CC1(C)OC2OC(CO)C(N=[N+]=[N-])C2O1 | 0 |
COC(=O)CN(CC1OC2OC(C)(C)OC2C1NC(C)=O)C(=O)OCc1ccccc1 | 0 |
COC(=O)CN(CC(O)C(NC(C)=O)C(O)C=O)C(=O)OCc1ccccc1 | 0 |
COC(=O)CNCC1OC2OC(C)(C)OC2C1N=[N+]=[N-] | 0 |
COC(=O)CN(CC1OC2OC(C)(C)OC2C1N=[N+]=[N-])C(=O)OCc1ccccc1 | 0 |
CCCCCC=C(c1cc(I)c(OC)c(C(=O)OC)c1)c1cc(I)c(OC)c(C(=O)OC)c1 | 0 |
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