smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1cccc(C=NNC(=S)N2CCCCCC2)n1 | 0 |
CC(=NNC(=S)NCCNC(=S)NN=C(C)c1ccccn1)c1ccccn1 | 0 |
CC(=NNC(=S)NCCCNC(=S)NN=C(C)c1ccccn1)c1ccccn1 | 0 |
CC(=NNC(=S)NCCCCNC(=S)NN=C(C)c1ccccn1)c1ccccc1 | 0 |
CC(=NNC(=S)N(C)CCN(C)C(=S)NN=C(C)c1ccccn1)c1ccccn1 | 0 |
CSC(=S)Nc1cc(C)ccn1 | 0 |
CSC(=S)Nc1cccc(C)n1 | 0 |
CSC(=S)Nc1cc(C)cc(C)n1 | 0 |
Cc1cccc(C=NNC(=S)Nc2ccccc2)n1 | 0 |
S=C(NN=Cc1ccccn1)N1CC2CCC(CC2)C1 | 0 |
CC(=NNC(=S)N(C)C)c1ccccc1O | 0 |
CC1=[N+]2[N-]C(N(C)C)=[S+][Cu-3]23[O+](c2ccccc21)[Cu-3]12[S+]=C(N(C)C)[N-][N+]1=C(C)c1ccccc1[O+]32 | 0 |
COc1cccc(C2c3cc4c(cc3OC(O)C2C)OCO4)c1OC | 0 |
COc1ccc(NC2Oc3cc4c(cc3C(c3cccc(OC)c3OC)C2C)OCO4)cc1 | 0 |
CC1C(O)Oc2cc3c(cc2C1c1ccccc1O)OCO3 | 0 |
COc1cccc(C2c3cc4c(cc3OC(NNS(=O)(=O)c3ccc(C)cc3)C2C)OCO4)c1OC | 0 |
COc1cccc(C2c3cc4c(cc3OC(NNC(N)=O)C2C)OCO4)c1OC | 0 |
COc1cccc(C2c3cc4c(cc3OC(Nc3ccccc3)C2C)OCO4)c1OC | 0 |
COc1cccc(C2c3cc4c(cc3OC(NNc3ccccc3)C2C)OCO4)c1OC | 0 |
CCN(CC)C1Oc2cc3c(cc2C(c2cccc(OC)c2OC)C1C)OCO3 | 0 |
COc1ccc(C2c3cc4c(cc3OC(NCCO)C2C)OCO4)cc1 | 0 |
COc1ccc(C2c3cc4c(cc3OC(Nc3ccccc3)C2C)OCO4)cc1 | 0 |
CCN(CC)C1Oc2cc3c(cc2C(c2ccc(OC)cc2)C1C)OCO3 | 0 |
COc1cccc(C2c3cc4c(cc3OC(N3CCCCC3)C2C)OCO4)c1OC | 0 |
COc1ccc(C2c3cc4c(cc3OC(NNc3ccccc3)C2C)OCO4)cc1 | 0 |
COc1ccc(C2c3cc4c(cc3OC(NNC(N)=O)C2C)OCO4)cc1 | 0 |
CC1C(c2ccccc2O)c2cc3c(cc2OC1N1CCCC1)OCO3 | 0 |
CC1C(NNc2ccccc2)Oc2cc3c(cc2C1c1ccccc1O)OCO3 | 0 |
Cc1ccc(S(=O)(=O)NNC2Oc3cc4c(cc3C(c3ccccc3O)C2C)OCO4)cc1 | 0 |
CC1C(NNC(N)=O)Oc2cc3c(cc2C1c1ccccc1O)OCO3 | 0 |
COc1cccc(C2c3cc4c(cc3OC(NCCO)C2C)OCO4)c1OC | 0 |
COc1ccc(C2c3cc4c(cc3OC(NNS(=O)(=O)c3ccc(C)cc3)C2C)OCO4)cc1 | 0 |
COc1cc(C2c3cc4c(cc3OC(NN)C2C)OCO4)cc(OC)c1OC | 0 |
CC1C(c2ccccc2O)c2cc3c(cc2OC1N1CCOCC1)OCO3 | 0 |
CCC1C(c2ccccc2O)c2cc3c(cc2OC1N1CCOCC1)OCO3 | 0 |
Oc1ccccc1C(c1cc2c(cc1O)OCO2)N1CCOCC1 | 0 |
COc1cccc(C(NC2=NCCC=N2)c2cc3c(cc2O)OCO3)c1O | 0 |
COc1cccc(C2c3cc4c(cc3OC(N3CCCCC3)C2C)OCO4)c1O | 0 |
COc1cc(C2c3cc4c(cc3OC(NNS(=O)(=O)c3ccc(C)cc3)C2C)OCO4)cc(OC)c1OC | 0 |
COc1cc(C2c3cc4c(cc3OC(NNc3ccccc3)C2C)OCO4)cc(OC)c1OC | 0 |
COc1cccc(C2c3cc4c(cc3OC(NNS(=O)(=O)c3ccc(C)cc3)C2C)OCO4)c1O | 0 |
COc1cc(C2c3cc4c(cc3OC(Nc3ccccc3)C2C)OCO4)cc(OC)c1OC | 0 |
CCN(CC)C1Oc2cc3c(cc2C(c2cc(OC)c(OC)c(OC)c2)C1C)OCO3 | 0 |
COc1cccc(C2c3cc4c(cc3OC(NNc3ccccc3)C2C)OCO4)c1O | 0 |
COc1cc(C2c3cc4c(cc3OC(NCCO)C2C)OCO4)cc(OC)c1OC | 0 |
COc1ccc(NC2Oc3cc4c(cc3C(c3cc(OC)c(OC)c(OC)c3)C2C)OCO4)cc1 | 0 |
COc1cc(C2c3cc4c(cc3OC(NNC(N)=O)C2C)OCO4)cc(OC)c1OC | 0 |
COc1cccc(C2c3cc4c(cc3OC(NNC(N)=O)C2C)OCO4)c1O | 0 |
COc1cccc(C2c3cc4c(cc3OC(Nc3ccccc3)C2C)OCO4)c1O | 0 |
CCN(CC)C1Oc2cc3c(cc2C(c2cccc(OC)c2O)C1C)OCO3 | 0 |
Cn1c(N)c(C(N)=O)[nH]c1=S | 0 |
CNc1nc(C(N)=O)c(N)s1 | 0 |
CSC1=NC(C(N)=O)C(N)N1C | 0 |
CSc1nc(C#N)c(N=CN(C)C)n1C | 0 |
CSc1nc(C#N)c(N)n1C | 0 |
CSc1nc2c(N)ncnc2n1C | 0 |
O=[N+]([O-])c1ccccc1S(=O)(=O)c1cc(O)cc2c1NCCC2 | 0 |
Cc1cc2c(c(S(=O)(=O)c3ccccc3[N+](=O)[O-])c1)NCCC2 | 1 |
Cc1cc2c(c(S(=O)(=O)c3ccc(Cl)cc3[N+](=O)[O-])c1)NCCC2 | 0 |
CNc1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] | 1 |
CNc1ccc(C)cc1S(=O)(=O)c1ccccc1[N+](=O)[O-] | 1 |
CNc1ccc(Cl)cc1S(=O)(=O)c1ccccc1[N+](=O)[O-] | 1 |
CNc1ccc(OC)cc1S(=O)(=O)c1ccccc1[N+](=O)[O-] | 0 |
Oc1ccc(Cl)cc1CN1CCN(Cc2cc(Cl)ccc2O)C1 | 0 |
O=S(=O)(O)Oc1cc2c(c(OS(=O)(=O)O)c1)CC(OS(=O)(=O)O)C(c1ccc(OS(=O)(=O)O)c(OS(=O)(=O)O)c1)O2.[KH] | 1 |
O=C(O)c1cc(O)cc(O)c1CNc1ccc(C=Cc2ccc(NCc3c(O)cc(O)cc3C(=O)O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1.[NaH] | 1 |
CC(C)C(NC(=O)OC(C)(C)C)C(=O)NCC(=O)OCc1ccccc1 | 0 |
CC(C)C(NC(=O)CNC(=O)OC(C)(C)C)C(=O)OCc1ccccc1 | 0 |
CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)O | 0 |
CC(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)C | 0 |
CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)O | 0 |
CC(=O)NC(C(=O)NC(C)C(=O)N1CCCC1C(=O)O)C(C)C | 0 |
CC(=O)NC(C(=O)N1CCCC1C(=O)OCc1ccccc1)C(C)C | 0 |
CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)OCc1ccccc1 | 0 |
CNC(=O)CNC(=O)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(C)NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C | 0 |
CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)O)C(C)C | 0 |
CC(C)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)NCC(=O)OCc1ccccc1 | 0 |
CNC(=O)CNC(=O)C(NC(=O)CNC(=O)C1CCCN1C(=O)C(C)NC(=O)C(NC(C)=O)C(C)C)C(C)C | 0 |
CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)N1CCCC1C(=O)NCC(=O)NC(C(=O)NCC(=O)OCc1ccccc1)C(C)C | 0 |
CC(C)C(NC(=O)CNC(=O)OC(C)(C)C)C(=O)NCC(=O)OCc1ccccc1 | 0 |
CCCOC(C)OCCC#CCC(C)OC(=O)CC(Cl)(Cl)Cl | 0 |
CC(CCC#CC(=O)O)OC1CCCCO1 | 0 |
CCOC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O | 0 |
COC(=O)C(Cc1ccccc1)C(=O)C(CC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C | 0 |
CC(C)(C)OC(=O)CC(NC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C | 0 |
COC(=O)CNC(=O)C(C)NC(=O)C(CC(=O)OCc1ccccc1)NC(=O)OCc1ccccc1 | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)C(CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | 0 |
O=C(NCC(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)OCc1ccccc1 | 0 |
O=C1c2ccccc2C(=O)N1CC(CN1C(=O)c2ccccc2C1=O)(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | 0 |
CC(C)(C)OC(=O)NCCNC(=O)OCc1ccccc1 | 0 |
COC(=O)C(Cc1ccccc1)C(=O)NC(CNC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 | 0 |
COC(=O)c1ccc(COC(=O)N2C=CCC2C(=O)O)cc1 | 0 |
O=C(NC1CCC(=O)N1C(=O)OCc1ccccc1)OCc1ccccc1 | 0 |
CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)NCC(=O)O | 0 |
CCOC(=O)CNC(=O)C(C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C | 0 |
CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)NCC(=O)ON1C(=O)CCC1=O | 0 |
CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)NCC(=O)ON1C(=O)CCC1=O | 0 |
CC(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(=O)NCC(=O)O | 0 |
CC(NC(=O)C1CCCN1C(=O)CNC(=O)OC(C)(C)C)C(=O)O | 0 |
CCC(C)(NC(=O)C(C)NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC(C)(CC)C(=O)ON=C1CCCC1 | 0 |
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