smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CN(C)CCC(C=Cc1ccccc1)=NNc1c(F)c(F)c(F)c(F)c1F.Cl | 0 |
CN(C)CC(C)(C)C(C=Cc1ccccc1)=NNc1ccccc1.Cl | 0 |
CC1=CCC23C(C1)OC(Br)(C=CC2(C)O)C3(C)C | 0 |
CC1=C(Br)CC23C(C1)OC(Br)(C=CC2(C)O)C3(C)C.CC1=CCC23C(C1)OC(Br)(C=CC2(C)O)C3(C)C.CC1=CCC23C(C1)OC(Br)(C=CC2(C)O)C3(C)C | 0 |
C=C1C=CC2(Br)OC3CC(C)(Cl)C(Br)CC13C2(C)C | 0 |
O[Pb](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
O=[N+]([O-])c1ccc(C2=Nn3cnnc3SC2)o1 | 0 |
O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccccc3)SC2)o1 | 0 |
O=[N+]([O-])c1ccc(C2=Nn3c(nnc3-c3ccc(Cl)cc3)SC2)o1 | 0 |
O=S(=O)(O)OCC1OC2OC3C(COS(=O)(=O)O)OC(OC4C(COS(=O)(=O)O)OC(OC5C(COS(=O)(=O)O)OC(OC6C(COS(=O)(=O)O)OC(OC7C(COS(=O)(=O)O)OC(OC8C(COS(=O)(=O)O)OC(OC1C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C8OS(=O)(=O)O)C(OS(=O)(=O)O)C7OS(=O)(=O)O)C(OS(=O)(=O)O)C6OS(=O)(=O)O)C(OS(=O)(=O)O)C5OS(=O)(=O)O)C(OS(=O)(=O)O)C4OS(=O)(=O)O)C(OS(=O)(=O)O)C3OS(=O)(=O)O.[NaH] | 1 |
CCCCCCC=CCCCCCCCCCc1c(O)c(OC)cc(O)c1CN(C)C.Cl | 0 |
O=C(Nc1ccccc1)c1cc2cc(N=Nc3ccc(Br)cc3)ccc2oc1=O | 0 |
Cc1cccc(NC(=O)c2cc3cc(N=Nc4ccc(Br)cc4)ccc3oc2=O)c1 | 0 |
O=C(Nc1ccccc1Cl)c1cc2cc(N=Nc3ccc(Br)cc3)ccc2oc1=O | 0 |
O=C(Nc1ccc(Cl)cc1)c1cc2cc(N=Nc3ccc(Br)cc3)ccc2oc1=O | 0 |
COc1ccc(NC(=O)c2cc3cc(N=Nc4ccc(Br)cc4)ccc3oc2=O)cc1 | 0 |
c1cc2c(cnc3cscc32)s1 | 0 |
c1cc2c(ncc3cscc32)s1 | 0 |
c1nc2cscc2c2cscc12 | 0 |
COC(=O)C1C(=O)NC2(C)CC1c1ccccc1O2 | 0 |
Cc1nn(C(=O)CC(=O)Nc2ccccc2)c(C)c1N=Nc1ccccc1F | 0 |
Cc1nn(C(=O)CC(=O)Nc2ccc(Cl)cc2)c(C)c1N=Nc1ccccc1F | 0 |
Cc1nn(C(=O)CC(=O)Nc2ccccc2Cl)c(C)c1N=Nc1ccccc1F | 0 |
COc1cccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccccc3F)c2C)c1 | 0 |
COc1ccccc1NC(=O)CC(=O)n1nc(C)c(N=Nc2ccccc2F)c1C | 0 |
Cc1nn(C(=O)CC(=O)Nc2ccccc2Cl)c(C)c1N=Nc1ccccc1Cl | 0 |
Cc1ccc(NC(=O)CC(=O)n2nc(C)c(N=Nc3ccccc3Cl)c2C)cc1 | 0 |
COc1ccccc1NC(=O)CC(=O)n1nc(C)c(N=Nc2ccccc2Cl)c1C | 0 |
O=[N+]([O-])c1ccccc1S(=O)c1ccccc1 | 1 |
Cc1ccc(S(=O)c2ccccc2[N+](=O)[O-])cc1 | 1 |
C#CC(O)C=CCCCCCCCCCC=CCCCCCCCCCC=CC(O)C#C | 0 |
O=C(C(=O)C(=O)C(=O)C1C(=O)c2ccccc2C1=O)C(=O)C(=O)C1C(=O)c2ccccc2C1=O | 0 |
CN1CC(C(=O)C2C(=O)c3ccccc3C2=O)C(=O)C(=O)C(C(=O)C2C(=O)c3ccccc3C2=O)C1.Cl | 0 |
CC(N[N+](=O)[O-])C(N)=O | 0 |
CC(C)C(=O)NC(C)C(=O)N(Cc1ccc2ccccc2c1)N=O | 0 |
CC(C(=O)O)C(=O)NC(=O)N(Cc1ccccc1)N=O | 0 |
O=S(c1ccccc1)c1ccccc1 | 0 |
O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O | 0 |
CCCCCCCCCCCCC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(=O)NCC(N)=O.[NaH] | 0 |
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC6OC(CO)C(O)C6OC6OC(C)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C12 | 0 |
Cl.OCC1NC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O | 0 |
O=[N+]([O-])C1C2C=CC(C2)C1c1ccccc1Cl | 0 |
O=[N+]([O-])C1C2C=CC(C2)C1c1ccc(Cl)cc1Cl | 0 |
COc1ccc(C2=CC3CCC2C3)cc1 | 0 |
O=[N+]([O-])C1C2C=CC(C2)C1c1ccco1 | 0 |
O=C1C2C(C(=O)N1c1ccccc1)C1([N+](=O)[O-])C=C3c4ccccc4N(C(=O)c4ccccc4)C32C2C(=O)N(c3ccccc3)C(=O)C21 | 0 |
O=C1c2ccc3c4ccccc4n(-c4ccccc4)c3c2C(=O)N1c1ccc(Cl)cc1 | 0 |
COC1C2C=CC(C2)C1[N+](=O)[O-] | 0 |
Cc1ccc(NC(=O)CCC(=O)C2Cc3ccccc3C2=O)cc1C | 0 |
COc1ccc(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)nc(S)n2)cc1 | 0 |
N#CC(N)(C(=O)C(=O)NCCCNC(=O)C(=O)C(N)(C#N)c1ccc(Cl)cc1)c1ccc(Cl)cc1 | 0 |
CCCCC(C(=O)CCC(=O)Nc1ccc(Cl)cc1)C(=O)C(C)C | 0 |
Cc1ccccc1-c1c(N)nc(N)nc1C(=O)Nc1nccs1 | 0 |
COc1cccc(-c2cc(C(=O)Nc3ccc(Cl)cc3)nc(N)n2)c1 | 0 |
Cc1ccc(C)c(NC(=O)c2cc(-c3ccc([N+](=O)[O-])cc3)nc(N)n2)c1 | 0 |
Nc1nc(S)nc(C(=O)Nc2nccs2)c1-c1ccccc1 | 0 |
CCCCC(C(=O)C(=O)NC1C2CC3CC(C2)CC1C3)C(=O)C(C)C | 0 |
CC1=C(c2cc(C(=O)Nc3ccc(Cl)c(Cl)c3)nc(N)n2)Sc2ccccc2N1 | 0 |
CC1=C(c2cc(C(=O)Nc3ccc(Cl)cc3)nc(S)n2)Sc2ccccc2N1 | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=O)CCC(=O)Nc1cccc(Cl)c1 | 0 |
CC(C)=Cc1cc(C(=O)NCCNC(=O)c2cc(C=C(C)C)nc(NC#N)n2)nc(NC#N)n1 | 0 |
Nc1nc(S)nc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1-c1ccc(Cl)cc1 | 0 |
O=C1CCC(=O)C(C(=O)CCC(=O)Nc2cccc(Cl)c2)C1 | 0 |
Cc1cccc(C)c1NC(=O)CCC(=O)NC(N)=S | 0 |
Cc1cccc(C)c1NC(=O)CCC(=O)NC(=N)NC#N | 0 |
CC(C)CC1=[N+]=C(NC#N)N=C(CCC(=O)Nc2ccccc2[N+](=O)[O-])C1 | 0 |
CC(C)CC(CC(=O)CCC(=O)Nc1ccccc1[N+](=O)[O-])=NNC(=O)c1cc2ccccc2cc1O | 0 |
Cc1cccc(C)c1NC(=O)CCC(=O)NNC(=O)c1cc(O)c2ccccc2c1 | 0 |
NC(=O)C(=O)NN=C1C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C1C(=O)Nc1ccc(Cl)cc1Cl | 0 |
COc1cc(C(=O)CC(CCC(=O)Nc2ccc(Cl)cc2Cl)=NNc2nnc(C)n2N)ccc1O | 0 |
Cc1cccc(C)c1NC(=O)CCC(=O)NNc1nnc(C)n1N | 0 |
C=CCN=C1N=C(C)C(C(=O)OCC)S1 | 0 |
NC(=S)NN=C(CCC(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)c1ccco1 | 0 |
COc1ccc(OC)c(NC(=O)CCCC(CC(=O)c2ccc(O)c(OC)c2)=NNc2ccc([N+](=O)[O-])cc2)c1 | 0 |
COC(=O)c1cccc2cccc(C(=O)Nc3ccc(Cl)cc3)c12 | 0 |
COc1cc(C(=O)CC(CCC(=O)Nc2ccc(Cl)cc2Cl)=NNC(=O)C(=O)NN)ccc1O | 0 |
C(=Cc1cc(CCc2nc3ccccc3[nH]2)n[nH]1)c1ccccc1 | 0 |
N#CC(C(CCCC(=O)Nc1cccc([N+](=O)[O-])c1)=NNC(=O)c1cc2ccccc2cc1O)c1ccccc1 | 0 |
COC(=O)c1cccc2cccc(C(=O)Nc3ccc(C)cc3C)c12 | 0 |
O=C(CCc1cc(-c2ccco2)n(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1)Nc1ccccc1 | 0 |
COc1ccc(OC)c(NC(=O)CCCC(CC(=O)c2ccc(O)c(OC)c2)=NNC(=O)C[N+](C)(C)C)c1.[Cl-] | 0 |
CCOC(=O)C1SC(=Nc2ccc(C)c(C)c2)N=C1C | 0 |
COc1ccc(OC)c(NC(=O)CCCC(CC(=O)c2ccc(O)c(OC)c2)=NNc2nnc(C)n2N)c1 | 0 |
O=C(Nc1ccc(Cl)cc1Cl)C1C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C1=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | 0 |
COc1cc(C(=O)CC(CCC(=O)Nc2ccc(Cl)cc2Cl)=NNC(=O)C(N)=O)ccc1O | 0 |
CCCNC(=O)c1cc2ccccc2cc1C(=O)OC | 0 |
O=[W](=O)(O)O.[NaH] | 0 |
CC(CC(=O)CCC(=O)Nc1cccc(C(F)(F)F)c1)=NNC(=O)NN | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=NNC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(Cl)cc1 | 0 |
N#CC(C(=O)CCC(=O)Nc1ccc(Cl)cc1)c1ccccc1Cl | 0 |
N=C1NN(c2ccccc2)C(=O)C1C(=NNC(=O)c1cc2ccccc2cc1O)C(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
CCCN(CCC)C(=O)c1nc(N)nc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1 | 0 |
Cc1cc(Cl)ccc1NC(=O)CCCC(=O)C1CCCC1=NNC(=O)CC#N | 0 |
Cc1c(C(=O)CC(=O)C(=O)Nc2ccc(Cl)cc2)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
Cc1c(C(=O)CC(=O)C(=O)Nc2ccccc2C(F)(F)F)[n+]([O-])c2ccccc2[n+]1[O-] | 0 |
Cc1cc2c(cc1C)[n+]([O-])c(C(=O)CC(=O)C(=O)Nc1ccccc1C)c(C)[n+]2[O-] | 0 |
COC(=O)C(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C(=O)Nc1ccc(Cl)c(Cl)c1 | 0 |
COC(=O)C(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)C(=O)NC1C2CC3CC(C2)CC1C3 | 0 |
CCOc1ccccc1NC(=O)CC(C(=O)OC)C(=O)C(=O)OC | 0 |
Cc1ccc(NC(=O)C(=O)CC(=O)c2c(C)[n+]([O-])c3ccccc3[n+]2[O-])cc1 | 0 |
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