smiles stringlengths 4 580 | activity stringclasses 3
values | HIV_active int64 0 1 |
|---|---|---|
Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)C3(OC3C(=O)NN)C2O[Si](C)(C)C(C)(C)C)c(=O)[nH]c1=O | CI | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)N(CCCN(CCC#N)C(=O)NC(C(=O)OC)C(C)C)c1ccccc1 | CI | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)N(CCN(CCC#N)C(=O)NC(C(=O)OC)C(C)C)c1ccccc1 | CI | 0 |
CCC(C)C(NC(=O)N(CCC#N)CCN(CCN(C(=O)NC(Cc1ccccc1)C(=O)OC)c1ccccc1)C(=O)NC(C(=O)OC)C(C)C)C(=O)OC | CI | 0 |
CCN(C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC)c1ccccc1 | CI | 0 |
CCN(C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)OC)c1ccccc1 | CI | 0 |
CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)N(CC)c1ccccc1)C(=O)NC(CC(C)C)C(=O)OC | CI | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)N(CCNC(=O)OC(C)(C)C)c1ccccc1 | CI | 0 |
COC(=O)C(Cc1ccccc1)NC(=O)N(CCNCCNC(=O)OC(C)(C)C)c1ccccc1 | CI | 0 |
c1ccc2[nH]c(C3CCCCO3)nc2c1 | CI | 0 |
Cl.Clc1cc2nc(C3CCCCO3)[nH]c2cc1Cl | CI | 0 |
CC1(c2nc3ccccc3[nH]2)CCC(C(=O)O)C(C)(C)O1 | CI | 0 |
CC1(c2nc3ccccc3[nH]2)CCC(C(N)=O)C(C)(C)O1 | CI | 0 |
CC1(c2nc3ccccc3[nH]2)CCC(C#N)C(C)(C)O1 | CI | 0 |
CC1(c2nc3ccccc3[nH]2)CCC(CO)C(C)(C)O1 | CI | 0 |
CC1(c2nc3cc(Cl)c(Cl)cc3[nH]2)CCC(C(=O)O)C(C)(C)O1 | CI | 0 |
CC1(c2nc3cc(Cl)c(Cl)cc3[nH]2)CCC(CO)C(C)(C)O1 | CI | 0 |
O=C(NC1c2ccsc2C(=NO)C1O)C(F)(F)F | CI | 0 |
CC(C)(C)OC(=O)NCC(=O)NC1c2ccsc2C(=NO)C1O | CI | 0 |
NCC(=O)NC1c2ccsc2C(=NO)C1O.O=C(O)C(F)(F)F | CI | 0 |
CC(C)(C)OC(=O)NCC(=O)NC1CC(=NO)c2sccc21 | CI | 0 |
CON=C1CC(NC(=O)CNC(=O)OC(C)(C)C)c2ccsc21 | CI | 0 |
CON=C1CC(NC(=O)C(F)(F)F)c2ccsc21 | CI | 0 |
CON=C1c2sccc2C(NC(=O)C(F)(F)F)C1O | CI | 0 |
CON=C1c2sccc2C(NC(=O)CNC(=O)OC(C)(C)C)C1O | CI | 0 |
CC(=O)OCC1C(C(C)OC(C)=O)CCC2C1CCC1(C)C(OC(C)=O)CCC21 | CM | 1 |
CCC1CCC2C(CCC3(C)C(OC(C)=O)CCC23)C1C(=O)OC | CI | 0 |
COC(=O)C1C(C(C)=O)CCC2C1CCC1(C)C(OC(C)=O)CCC21 | CI | 0 |
CCC1CCC2C(CCC3(C)C(O[N+](=O)[O-])CCC23)C1C(C)=O | CI | 0 |
CC(=O)C1CCC2C(CCC3(C)C(O)CCC23)C1C(=O)O | CI | 0 |
CC(=O)OC1CCC2C3CCC(C(C)=O)C(C(=O)O)C3CCC12C | CI | 0 |
COCC(=O)C1CCC2C(CCC3(C)C(OC(C)=O)CCC23)C1C(=O)OC | CI | 0 |
CCCCOCC(=O)C1CCC2C(CCC3(C)C(O)CCC23)C1C(=O)O | CI | 0 |
CC1=NN(C(=O)CC(=O)Nc2ccccc2Cl)C(=O)C1N=Nc1ccc(S(=O)(=O)c2ccc(N=NC3C(=O)N(C(=O)CC(=O)Nc4ccccc4Cl)N=C3C)cc2)cc1 | CI | 0 |
CC1=NN(C(=O)CC(=O)Nc2cccc(Cl)c2)C(=O)C1N=Nc1ccc(S(=O)(=O)c2ccc(N=NC3C(=O)N(C(=O)CC(=O)Nc4cccc(Cl)c4)N=C3C)cc2)cc1 | CI | 0 |
CC1=NN(C(=O)CC(=O)Nc2ccc(Cl)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)c2ccc(N=NC3C(=O)N(C(=O)CC(=O)Nc4ccc(Cl)cc4)N=C3C)cc2)cc1 | CI | 0 |
CC1=NN(C(=O)CC(=O)Nc2ccccc2C)C(=O)C1N=Nc1ccc(S(=O)(=O)c2ccc(N=NC3C(=O)N(C(=O)CC(=O)Nc4ccccc4C)N=C3C)cc2)cc1 | CI | 0 |
CC1=NN(C(=O)CC(=O)Nc2cccc(C)c2)C(=O)C1N=Nc1ccc(S(=O)(=O)c2ccc(N=NC3C(=O)N(C(=O)CC(=O)Nc4cccc(C)c4)N=C3C)cc2)cc1 | CI | 0 |
CC1=NN(C(=O)CC(=O)Nc2ccc(C)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)c2ccc(N=NC3C(=O)N(C(=O)CC(=O)Nc4ccc(C)cc4)N=C3C)cc2)cc1 | CI | 0 |
COc1cccc(NC(=O)CC(=O)N2N=C(C)C(N=Nc3ccc(S(=O)(=O)c4ccc(N=NC5C(=O)N(C(=O)CC(=O)Nc6cccc(OC)c6)N=C5C)cc4)cc3)C2=O)c1 | CI | 0 |
COc1ccc(NC(=O)CC(=O)N2N=C(C)C(N=Nc3ccc(S(=O)(=O)c4ccc(N=NC5C(=O)N(C(=O)CC(=O)Nc6ccc(OC)cc6)N=C5C)cc4)cc3)C2=O)cc1 | CI | 0 |
CN1N=C(c2ccncc2)OC1c1ccccc1F | CI | 0 |
CN1N=C(c2ccncc2)OC1c1cccc(F)c1 | CI | 0 |
CN1N=C(c2ccncc2)OC1c1cccc(C(F)(F)F)c1 | CI | 0 |
CN1N=C(c2ccncc2)OC1c1ccc(C(F)(F)F)cc1 | CI | 0 |
CN1N=C(c2ccncc2)OC1c1ccc(Cl)cc1Cl | CI | 0 |
CN1N=C(c2ccncc2)OC1c1ccc(Cl)c(Cl)c1 | CI | 0 |
COc1ccc(C2OC(c3ccncc3)=NN2C)cc1OC | CI | 0 |
COc1ccc(C2OC(c3ccncc3)=NN2C)cc1F | CI | 0 |
CC[N+](C)(C)C1=C([O-])C(F)(F)C1=O | CI | 0 |
CCCC[N+](CCCC)(CCCC)C1=C([O-])C(F)(F)C1=O | CI | 0 |
C[Si](C)(C)C1=C([Si](C)(C)C)C(Cl)(Cl)C1=O | CI | 0 |
CCCCCC1=CC(=O)C1(Cl)Cl | CI | 0 |
C=C(C)CC1(O)C(=O)C(OCC)=C1OCC | CI | 0 |
C=C(C)CC1(O[Si](C)(C)C)C(=O)C(OCC)=C1OCC | CI | 0 |
C=C(C)CC1=C(OCC)C(OC)(OCC)C1=O | CI | 0 |
C=C(C)CC1=C(C(=S)NCCO[Si](C)(C)C(C)(C)C)C(OCC)(OCC)C1=O | CI | 0 |
CC(CCc1nc2ccccc2[nH]1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C | CI | 0 |
CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CCC2(C)C(C(C)CCc3nc4ccccc4n3C(C)=O)CCC12 | CI | 0 |
CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CCC2(C)C(C(C)CCc3nc4ccccc4[nH]3)CCC12 | CI | 0 |
CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCc4nc5ccccc5[nH]4)CCC32)C1 | CI | 0 |
CC(CCc1nc2ccccc2[nH]1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C | CI | 0 |
CC(CCc1nc2ccccc2[nH]1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C | CI | 0 |
CC(CCc1nc2ccccc2n1CCN(C)C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C.CS(=O)(=O)O | CI | 0 |
CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCc4nc5cc(C)ccc5[nH]4)CCC32)C1 | CI | 0 |
COc1ccc(NC2Oc3cc4c(cc3C(c3cccc(OC)c3OC)C2C)OCO4)cc1 | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC(Nc3ccccc3)C2C)OCO4)c1OC | CI | 0 |
COc1ccc(C2c3cc4c(cc3OC(Nc3ccccc3)C2C)OCO4)cc1 | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(Nc3ccccc3)C2C)OCO4)cc(OC)c1OC | CI | 0 |
COc1ccc(NC2Oc3cc4c(cc3C(c3cc(OC)c(OC)c(OC)c3)C2C)OCO4)cc1 | CI | 0 |
COc1cccc(C2c3cc4c(cc3OC(Nc3ccccc3)C2C)OCO4)c1O | CI | 0 |
COc1ccc(NC2Oc3cc4c(cc3C(c3cc(OC)c(O)c(OC)c3)C2C)OCO4)cc1 | CI | 0 |
COc1cc(C2c3cc4c(cc3OC(Nc3ccccc3)C2C)OCO4)cc(OC)c1O | CI | 0 |
CC(=O)OCC1OC(n2c(-c3ccccc3)c(N=Nc3ccccc3)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(n2c(-c3ccccc3)c(N=Nc3ccc(C)cc3)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COc1ccc(N=Nc2c(C)c(C#N)c(=S)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c2-c2ccccc2)cc1 | CI | 0 |
CC(=O)OCC1OC(n2c(-c3ccccc3)c(N=Nc3ccc(Cl)cc3)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
Cc1c(N=Nc2ccccc2)c(-c2ccccc2)n(C2OC(CO)C(O)C(O)C2O)c(=S)c1C#N | CI | 0 |
Cc1ccc(N=Nc2c(C)c(C#N)c(=S)n(C3OC(CO)C(O)C(O)C3O)c2-c2ccccc2)cc1 | CI | 0 |
COc1ccc(N=Nc2c(C)c(C#N)c(=S)n(C3OC(CO)C(O)C(O)C3O)c2-c2ccccc2)cc1 | CI | 0 |
Cc1c(N=Nc2ccc(Cl)cc2)c(-c2ccccc2)n(C2OC(CO)C(O)C(O)C2O)c(=S)c1C#N | CI | 0 |
CC(=O)OCC1OC(n2c(C)c(N=Nc3ccccc3)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
CC(=O)OCC1OC(n2c(C)c(N=Nc3ccc(C)cc3)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
COc1ccc(N=Nc2c(C)c(C#N)c(=S)n(C3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)c2C)cc1 | CI | 0 |
CC(=O)OCC1OC(n2c(C)c(N=Nc3ccc(Cl)cc3)c(C)c(C#N)c2=S)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O | CI | 0 |
Cc1c(N=Nc2ccccc2)c(C)n(C2OC(CO)C(O)C(O)C2O)c(=S)c1C#N | CI | 0 |
Cc1ccc(N=Nc2c(C)c(C#N)c(=S)n(C3OC(CO)C(O)C(O)C3O)c2C)cc1 | CI | 0 |
COc1ccc(N=Nc2c(C)c(C#N)c(=S)n(C3OC(CO)C(O)C(O)C3O)c2C)cc1 | CI | 0 |
Cc1c(N=Nc2ccc(Cl)cc2)c(C)n(C2OC(CO)C(O)C(O)C2O)c(=S)c1C#N | CI | 0 |
N=c1oc2c(O)c(O)ccc2cc1C(N)=O | CI | 0 |
N=c1oc2cc(O)c(O)cc2cc1C(N)=O | CI | 0 |
COc1ccc2oc(=N)c(C(N)=S)cc2c1 | CI | 0 |
CCN(CC)c1ccc2cc(C(N)=S)c(=N)oc2c1 | CI | 0 |
Cc1c(C#N)c(=N)oc2ccccc12 | CI | 0 |
Cc1cc2oc(=N)c(C#N)c(C)c2cc1C | CI | 0 |
Cc1c(C(N)=C(C#N)C#N)c(=N)oc2ccccc12 | CI | 0 |
COC(=O)C(C#N)=C(N)c1c(C)c2ccccc2oc1=N | CI | 0 |
Cc1ccc(N2C3=C(CC4=C2CC(C)(C)CC4=O)C(=O)CC(C)(C)C3)cc1 | CI | 0 |
O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccc(Cl)cc1 | CI | 0 |
O=C1CCCC2=C1CC1=C(CCCC1=O)N2c1ccccc1 | CI | 0 |
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