smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC(C)C(Cl)=NOC(=O)NNc1ccccc1 | 0 |
Clc1ccc(C2NN=C3c4ccccc4OCC32)cc1 | 0 |
Clc1ccc(C2C3COc4ccccc4C3=NN2c2ccccc2)cc1 | 0 |
COc1ccc(C2C3COc4ccccc4C3=NN2c2ccccc2)cc1 | 0 |
S=C1NC2=C(COc3ccccc32)C(c2ccc(Cl)cc2)N1 | 0 |
NC1N=C(c2ccc(Cl)cc2)C2=C(N1)c1ccccc1CC2 | 0 |
COc1cc(-c2nc(SC)nc3c2CCc2ccccc2-3)cc(OC)c1OC | 0 |
CC(=O)C1=C(C)N2C(=NC3=C(CCc4ccccc43)C2c2ccc(Cl)cc2)S1 | 0 |
CC(=O)C1=C(C)N2C(=NC3=C(CCc4ccccc43)C2c2cccc(Br)c2)S1 | 0 |
COc1ccc(C2C3=C(N=C4SC(C(C)=O)=C(C)N42)c2ccccc2CC3)cc1 | 0 |
CC(=O)C1=C(C)N2C(=NC3=C(CCc4ccccc43)C2c2ccc(F)cc2)S1 | 0 |
COc1cc(C2C3=C(N=C4SC(C(C)=O)=C(C)N42)c2ccccc2CC3)cc(OC)c1OC | 0 |
CCNc1ccccc1S(=O)(=O)c1ccccc1[N+](=O)[O-] | 1 |
CNc1ccccc1S(=O)(=O)c1ccccc1Cl | 1 |
CNc1ccccc1S(=O)(=O)c1ccccc1Br | 0 |
N#CC1=C(N2CCOCC2)CCC1 | 0 |
CNC(=S)C(C#N)=C(N)N1CCN(C)CC1 | 0 |
CCOC(=O)N1CCN(c2nc(C)n(-c3ccccc3)c(=S)c2C#N)CC1 | 0 |
O=c1cc(N2CCNCC2)nc2ccccn12 | 0 |
O=c1cc(N2CCOCC2)n2c(ccc3ccccc32)n1 | 0 |
CCOC(=O)CC1C2(C=CC13OCC(C)(C)CO3)CO2 | 0 |
COP(=O)(OC)C1=c2c(C)noc2=C2C=COC2C1=O | 0 |
O=C1NCCN1N=Cc1c(Cl)n(-c2ccccc2)c2ccccc12 | 0 |
Cn1cc(-c2ccc(CCOC3CCCCO3)cc2)c2c(C#N)cccc21 | 0 |
COC(=O)C1(C#N)C(C)(C)N=C(c2ccccc2)C12CCCCC2 | 0 |
COc1ccc(C2(C3c4cc(OC)c(OC)cc4CCN3C)SCCCS2)cc1O | 0 |
Cc1ccc(S(=O)(=O)CNC(=O)C(O)(O)C(F)(F)F)cc1 | 0 |
Cl.O=C(C=Cc1cc2ccccc2o1)N1CCN(c2ccccn2)CC1 | 0 |
CCOC(=O)c1cnccc1CC1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1 | 0 |
O=c1c2cnccc2cc2c3ccccc3ccn12 | 0 |
CC(=O)OC1=c2ccccc2=C(O)C2C1C=NN2C(C)=O | 0 |
COC(=O)C1=C(N)C2=C(N)Oc3ccccc3C2CC1=C(C#N)C#N | 0 |
CC1=C(C#N)C2C(=C(N)Oc3ccccc32)C(=N)N1 | 0 |
CCOC(=O)CCNC(=O)c1cc(C)cc2c1Oc1c(cc(C)cc1C(=O)NCCC(=O)OCC)S2 | 0 |
CCOC(=O)C1=NN(c2ccc(C)cc2)C2(c3ccccc3)C=C(c3ccccc3)N(C)CCN12 | 0 |
CCOC(=O)C1=NN(c2ccc([N+](=O)[O-])cc2)C2(C)CC3(c4ccccc4)N(c4ccc([N+](=O)[O-])cc4)N=C(C(=O)OCC)N3c3ccccc3N12 | 0 |
COc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)cc(-c3cc4ccccc4oc3=O)n2)cc1 | 0 |
COc1cc(-c2cc(-c3ccccc3)nc(-c3c(OC)ccc4c(C)cc(=O)oc34)c2)cc(OC)c1OC | 0 |
Cc1ccc(O)c(C(c2cccc(C(c3cc(C)ccc3O)c3cc(C)ccc3O)c2)c2cc(C)ccc2O)c1 | 0 |
Cc1ccc(O)c(C(c2ccc(C(c3cc(C)ccc3O)c3cc(C)ccc3O)cc2)c2cc(C)ccc2O)c1 | 0 |
CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1 | 0 |
CC(=O)Oc1cc(C=C(C#N)C(=O)NCCCCNC(=O)C(C#N)=Cc2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)cc(OC(C)=O)c1OC(C)=O | 0 |
CC(=O)Oc1cc(C=C(C#N)C(=O)NCCCCCNC(=O)C(C#N)=Cc2cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c2)cc(OC(C)=O)c1OC(C)=O | 0 |
O=C(NCCCCCCCCCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | 0 |
O=C(NC1CCC(CC2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)CC1)c1cc(O)c(O)c(O)c1 | 0 |
O=C(NCCCCCCCCNC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1 | 0 |
CC(=O)OCC1=C(C)CC(C(COC(C)=O)C2CCC3C4CC5OC56CC=CC(=O)C6(C)C4CCC23C)OC1=O | 0 |
C=CCCCCOC1C=CC(OC(C)=O)C(COC(C)=O)O1 | 0 |
C=CCCCCCCCCCOC1C=CC(OC(C)=O)C(COC(C)=O)O1 | 0 |
C=CCCCCOC1C=CC(O)C(CO)O1 | 0 |
C=CCCCCCCCCCOC1C=CC(O)C(CO)O1 | 0 |
COC(N)=C(C#N)N=Cc1cccnc1 | 0 |
N#CC1(C#N)NC(c2cccnc2)C(C#N)(C#N)NC1c1cccnc1 | 0 |
N#CC(C#N)N=Cc1ccncc1 | 0 |
CC(=O)[O-].Cc1c2c(c(C)c3c[n+](C)ccc13)Oc1ccccc1O2 | 0 |
Fc1cccc(F)c1C1SCc2nc3cc4ccccc4cc3n21 | 0 |
O=C1C2=Cc3ccccc3OC2(O)Oc2ccccc21 | 0 |
O=C1C2=Cc3ccccc3OC2(O)Oc2cc(O)ccc21 | 0 |
O=C1C2=Cc3ccccc3OC2(O)Oc2ccc(O)cc21 | 0 |
O=C1C2=Cc3ccccc3OC2(O)Oc2cc(O)cc(O)c21 | 0 |
O=C1C2=Cc3ccccc3OC2(O)Oc2cc3ccccc3cc21 | 0 |
CC1=CC=CC(C)(C)CC1(O[Si](C)(C)C)C(F)(F)F | 0 |
CC(C)(C)N1C(=O)c2ccccc2C1(O)C(F)(F)F | 0 |
CCOC(=O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(F)cc1 | 0 |
COc1ccc(Nc2nc3ccc(C(F)(F)F)cc3nc2C(=O)O)cc1 | 0 |
O=C(O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(F)cc1 | 0 |
O=C(O)c1nc2cc(C(F)(F)F)ccc2nc1Nc1ccc(Cl)c(Cl)c1 | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(OC)cc1 | 0 |
CCOC(=O)c1nc2ccccc2nc1NCc1ccc(Cl)cc1Cl | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(Cl)c(Cl)c1 | 0 |
CCOC(=O)c1nc2ccc(C(F)(F)F)cc2nc1NCc1ccc(OC)c(OC)c1 | 0 |
COc1cc(Oc2nc3c(N)cc(C(F)(F)F)cc3nc2-c2ccccc2)cc(OC)c1OC | 0 |
CCOc1cc2c(cc1O)C(=NOC)CC1C2CCC2(C)C(O)CCC12 | 0 |
COC(=O)C1COC(C(C)(C)C)N1C(=O)N1C=CC(=O)CC1C | 0 |
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNC(=O)C(O)C(O)C(O)C(O)CO)ccc(NCCNC(=O)C(O)C(O)C(O)C(O)CO)c21 | 0 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C(OC(=O)c1ccc(Br)cc1)C4OC(=O)c1ccc(Br)cc1)OC(C)C(C)C3OC(=O)c1ccc(Br)cc1 | 0 |
CC(=O)OC1C(OCc2cc(=O)oc3c4c(c5c(c23)OC(C)(C)CC5)OC(C)C(C)C4O)OC(CO)C(O)C1O | 0 |
NNC(=O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NN | 0 |
Cc1ccc(S(=O)(=O)NC(CCC(=O)NN)C(=O)NN)cc1 | 0 |
Cc1ccc(S(=O)(=O)NC(CCC(=O)NNc2ccccc2)C(=O)NNc2ccccc2)cc1 | 0 |
NC(=O)NC(=O)CCC(NS(=O)(=O)c1ccccc1)C(=O)NC(N)=O | 0 |
Cc1cccc2c(N)c3cccc(C(=O)NCCN(C)C)c3nc12.Cl | 0 |
C[N+](C)(CCNc1ccc(NCC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O)Cc1ccc([N+](=O)[O-])cc1.[Cl-] | 0 |
CC1=[O+][Co-4]23(NCC[N+]2(CCCl)CCCl)([O+]=C(C)[C-]1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])[O+]=C(C)[C-](c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(C)=[O+]3.[O-][Cl+3]([O-])([O-])[O-] | 0 |
O=C1[OH+][Co-4]23(NCC[N+]2(CCCl)CCCl)([OH+]1)[OH+]C(=O)[OH+]3.[K+] | 0 |
O=C(NCCC(F)([N+](=O)[O-])[N+](=O)[O-])NCCC(F)([N+](=O)[O-])[N+](=O)[O-] | 0 |
O=[N+]([O-])C(F)(CN(COCN(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] | 0 |
O=[N+]([O-])C(F)(CCNCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-] | 0 |
O=C(OCCC(F)([N+](=O)[O-])[N+](=O)[O-])OCC(F)([N+](=O)[O-])[N+](=O)[O-] | 0 |
O=[N+]([O-])C(F)(COCC(O)CO)[N+](=O)[O-] | 0 |
O=C(Nc1cc(C(=O)Nc2cccc(S(=O)(=O)O)c2)cc(C(=O)Nc2cccc(S(=O)(=O)O)c2)c1)c1cccc(C(=O)Nc2cc(C(=O)Nc3cccc(S(=O)(=O)O)c3)cc(C(=O)Nc3cccc(S(=O)(=O)O)c3)c2)c1.[NaH] | 1 |
N=C(Nc1ccc(O)cc1)[SH](=O)=O | 0 |
N=C(Nc1ccc(O)cc1)S(=O)(=O)O | 1 |
O=S(=O)(O)C(=Nc1cccc(Cc2ccccc2)c1)Nc1cccc(Cc2ccccc2)c1 | 0 |
O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(Nc3ccnc4ccccc34)ccc(S(=O)(=O)O)c2c1.[NaH] | 0 |
Cc1cc(Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)c2ccccc2n1.[NaH] | 0 |
O=S(=O)(O)c1ccc(Nc2ccnc3ccccc23)cc1 | 0 |
O=S(=O)(O)c1ccc(Nc2ccnc3cc(Cl)ccc23)cc1 | 0 |
Cc1cc(Nc2ccc(S(=O)(=O)O)cc2)c2ccccc2n1 | 0 |
NC(Cc1ccc(S(=O)(=O)O)cc1)C(=O)NC(Cc1ccc(S(=O)(=O)O)cc1)C(=O)O.[NaH] | 0 |
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