smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
COc1cc2c(cc1OC)C(=Cc1ccccc1N)C(=O)OC2 | 0 |
N#CC1(C#N)C2(c3ccccc3)OC(c3ccccc3)(c3cc4ccccc4cc32)C1(C#N)C#N | 0 |
O=c1c(Sc2c(O)c3ccccc3c3ccccc3c2=O)c(O)c2ccccc2c2ccccc12 | 0 |
O=C1C2C(C(=O)N1c1ccccc1)C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21 | 0 |
O=S1(=O)C(c2ccccc2)c2c(-c3ccccc3)sc(-c3ccccc3)c2C1c1ccccc1 | 0 |
O=S1C(c2ccccc2)c2c(-c3ccccc3)sc(-c3ccccc3)c2C1c1ccccc1 | 0 |
COC(=O)C1=C(C(=O)OC)C2(c3ccccc3)OC1(c1ccccc1)c1cc3ccccc3cc12 | 0 |
c1ccc(-c2sc(-c3ccccc3)c3c2C(c2ccccc2)SC3c2ccccc2)cc1 | 0 |
[BrH+][Ni-2]1([BrH+])[PH](c2ccccc2)(c2ccccc2)c2ccccc2[PH]1(c1ccccc1)c1ccccc1 | 0 |
CCOC(=O)c1cc2c3c(c(O)c(OC)c2s1)N(C(=O)c1cc2c4c(c(OC)c(OC)c2s1)N(C(=O)OC(C)(C)C(Cl)(Cl)Cl)CC4)CC3 | 0 |
OC(c1ccccc1)c1c(-c2ccccc2)oc(-c2ccccc2)c1C(O)c1ccccc1 | 0 |
OC(c1ccccc1)c1c(-c2ccccc2)[nH]c(-c2ccccc2)c1C(O)c1ccccc1 | 0 |
CC(=O)OC1CCC2(C)C(CCC3C2C(Br)C(=O)C2(C)C3CC3OC4(OCC(C)CC4Br)C(C)C32)C1 | 0 |
[O-]c1c(-c2cccc3ccccc23)sc(-c2cccc3ccccc23)[n+]1-c1ccccc1 | 0 |
CCOC1C2c3cc(OC)c(OC)cc3CC(C#N)(c3ccccc32)N1C(=O)c1ccccc1 | 0 |
COc1ccc(C(=Cc2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)O)cc1 | 0 |
COC(=O)C1=C(C(=O)OC)C2=S(SC3=C2CCCC3)S1 | 0 |
COC(=O)C=c1sc(=CC(=O)OC)c2ccccc12 | 0 |
CC12OC3(C)OC(=O)C(c4ccccc4)(O1)C3(C)O2 | 0 |
CC(=O)OC1(C)C(=O)OC1(C)C(C)=O | 0 |
Cn1cccc1C=Cc1cc(Br)c(C=Cc2cccn2C)cc1Br | 0 |
C1CC2=C(C1)C1=S(S2)SC2=C1CCC2 | 0 |
S=c1c2ccccc2c(=S)n2n1CC=CC2 | 0 |
O=c1c2ccccc2c(=O)n2n1CC=CC2 | 0 |
O=C1CCCC(O)=C1SC1=C(O)CCCC1=O | 0 |
CN1C(=O)C2C=CC1C1CCC2N(C)C1=O | 0 |
CC1c2[nH]c3ccccc3c2CCN1O | 0 |
NC1=C(O)c2cccc3cccc(c23)C1=O | 0 |
O=C1C=Cc2noc3cccc1c23 | 0 |
O=S1Nc2c(Cl)cc(Cl)c3c(Cl)cc(Cl)c(c23)N1 | 0 |
Clc1cc(Cl)c2c(Cl)cc(Cl)c3c2c1N=S=N3 | 0 |
COC(=O)c1sc(C(=O)OC)c2c1CS(=O)C2 | 0 |
COC(=O)c1sc(C(=O)OC)c2c1CSC2 | 0 |
COc1cc(O)c2c(c1)C(=O)C=C(Cl)C2=O | 0 |
COc1cc2c(cc1OC)CCN=C2 | 0 |
COc1cc2c(cc1O)C=NCC2 | 0 |
O=C(O)C(=Cc1ccc2c(c1)OCO2)C(=Cc1ccc2c(c1)OCO2)C(=O)O | 0 |
O=C1OC(=O)C(=Cc2ccc3c(c2)OCO3)C1=Cc1ccc2c(c1)OCO2 | 0 |
O=c1ccn(COC(COCc2ccccc2)COCc2ccccc2)c(=O)[nH]1 | 0 |
COc1ccc(C(Cl)=C(C=O)c2ccccc2)cc1OC | 0 |
O=C1C2C3SC(c4cc5ccccc5cc43)C2C(=O)N1c1ccccc1 | 0 |
O=C1C2C3SC(c4c3ccc3ccccc43)C2C(=O)N1c1ccccc1 | 0 |
O=c1c2ccccc2c(=O)c2cc3c(=O)n(-c4ccccc4)c(=O)c3cc12 | 0 |
CCC12C=C(C(=O)OC)N3c4ccccc4C4CCN(CCC1)C2C43 | 0 |
CC(C)=CC1c2[nH]c3ccccc3c2CC(C(=O)O)N1C(=O)OC(C)(C)C(Cl)(Cl)Cl | 0 |
COc1ccc(C2=C3c4cc(OC)c(OC)cc4CCN3C(=S)SS2)cc1OC | 0 |
COc1cc2c(cc1OC)c1c(OC)c(OC)cc3c1c1c2sc(=S)n1CC3 | 0 |
O=c1[c-](-c2ccccc2)[se]c(-c2ccccc2)[n+]1-c1ccccc1 | 0 |
COC(=O)C1=C(C(=O)OC)SC(=C2C(=O)c3ccccc3-c3ccccc32)S1 | 0 |
CC1(C)CC(=O)c2c(ccc(C(=O)CC(N)CO)c2N)O1 | 0 |
COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1OC(C)=O | 0 |
O=C(OCC1OCC(=O)C2(OC(=O)c3ccccc3)C3C=CC(C3)C12)c1ccccc1 | 0 |
O=C(OCC1OC(OC(=O)c2ccccc2)C(=O)C2(OC(=O)c3ccccc3)C3C=CC(C3)C12)c1ccccc1 | 0 |
Nc1ncnc2c1ncn2CC(O)CO | 0 |
COC(=O)C=CC=Cc1ccc2c(c1OC)C(=O)c1ccccc1C2=O | 0 |
COC1(OC)C2(Cl)C(Cl)=C(Cl)C1(Cl)C1c3ccc(C(C)=O)c4cccc(c34)C12 | 0 |
COC(=O)c1c(-c2ccccc2)sc(-c2cccc3ccccc23)c1C(=O)OC | 0 |
O=S1(=O)CC2C(C1)C1(c3ccccc3)OC2(c2ccccc2)c2ccccc21 | 0 |
CC(=O)Oc1c2c(c(OC(C)=O)c3c1C(=O)c1ccccc1C3=O)CCC(C(C)O)=C2 | 0 |
CC12CCC3C(CCC4C(=NO)C(=O)C(=NO)CC43C)C1CC(=NO)C2=O | 0 |
COc1cc2c(cc1OC)C(C1C(=O)CC(C)(C)CC1=O)NCC2 | 0 |
N#CC1(Cc2ccccc2[N+](=O)[O-])c2ccccc2C2C(N1C(=O)c1ccccc1)C2(Cl)Cl | 0 |
O=C1OC(Sc2ccccc2)(Sc2ccccc2)c2cccc3cccc1c23 | 0 |
CC1C=CC2COC(=O)C2=CC1c1ccccc1 | 0 |
COC(=O)C1=C2CCC(=O)C2(C)C(OC(C)=O)C=CC1 | 0 |
COC(=O)C1=C2CCC(=O)C2(C)CC(C)=C(C)C1 | 0 |
CCOC(=O)c1cccc(=O)c(C(=O)OCC)c1 | 0 |
CCOC(=O)C1=CC(C(=O)OCC)C2C=CC1N2C(=O)OC | 0 |
CCOC(=O)Nc1ccc(S(=O)(I)=[O+][Mg][O+]=S(=O)(I)c2ccc(NC(=O)OCC)cc2)cc1.CNC(=O)N=O.NC(=O)OCCCl | 0 |
CCOC(=O)Nc1ccc(S(=O)(I)=[O+][Mg][O+]=S(=O)(I)c2ccc(NC(=O)OCC)cc2)cc1.CN(C=O)C1=C(N(C)C=O)C(N(C)C=O)=C(N(C)C=O)C(=O)C1=O | 0 |
N#CC(OC1OC(COC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O)c1ccccc1 | 0 |
COc1cc(O)c(C(=O)C=Cc2ccccc2)c(O)c1C1C=C(C)CCC1C(C)C | 0 |
CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12 | 0 |
CC=C(C)C(=O)OC1CCC2(CO2)C2(COC(C)=O)C(OC(C)=O)CC(C)C(C)(CC(O)C3=CC(=O)OC3)C12 | 0 |
CCC(C)C(=O)OC1CCC2(CO2)C2(COC(C)=O)C(OC(C)=O)CC(C)C(C)(CC(O)C3=CC(=O)OC3)C12 | 0 |
COc1cc2ccnc(C(OC(=O)c3ccccc3)c3ccc(OC)c(OC)c3OC)c2cc1OC | 0 |
COc1cc2c3c(c1OC)-c1ccccc1C(C(OC(C)=O)c1ccccc1)C3N(C)CC2 | 0 |
COc1cc(C=Cc2ccc(C=Cc3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC | 0 |
O=C1C2C(C(=O)N1c1ccccc1)C1c3ccccc3C2C2C(=O)N(c3ccccc3)C(=O)C21 | 0 |
O=C1c2ccccc2C(C2c3ccccc3C(=O)c3ccccc32)c2ccccc21 | 0 |
O=C1C2C(C(=O)N1c1ccccc1)C1(Br)c3ccccc3C2(Br)C2C(=O)N(c3ccccc3)C(=O)C21 | 0 |
O=C1c2ccccc2C(=C2c3ccccc3C(=O)c3ccccc32)c2ccccc21 | 0 |
COc1cc2c(cc1OC)C(Cc1cc(OCc3ccccc3)c(OC)cc1N)N(C)CC2 | 0 |
COC(=O)C1CCCN1C(=O)C1Cc2c([nH]c3ccccc23)C(C=C(C)C)N1C(=O)OC(C)(C)C(Cl)(Cl)Cl | 0 |
COc1cc2c(cc1OC)C(Cc1ccc(OC)c(OC)c1Oc1ccccc1)N(C)CC2 | 0 |
COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2 | 0 |
COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)N(C)CC2.O=C(O)C(O)c1ccccc1 | 0 |
CN(C)c1ccc(C=Cc2ccc(C=Cc3ccc(N(C)C)cc3)cc2)cc1 | 0 |
O=c1c(-c2ccccc2)c2c3cccc4cccc(c-2c1-c1ccccc1)c43 | 0 |
COc1cc(Br)c(CC2(C#N)c3ccccc3C3C(N2C(=O)c2ccccc2)C3(Cl)Cl)cc1OC | 0 |
COc1cc2c3c(c1OC)-c1c(ccc4c1OCO4)CC3(C#N)N(C(=O)c1ccccc1)CC2 | 0 |
COc1cc2c3c(c1OC)-c1cc4c(cc1CC3(C#N)N(C(=O)c1ccccc1)CC2)OCO4 | 0 |
COC(=O)c1c(C(=O)OC)c(-c2ccccc2)n(-c2ccccc2)c(=O)c1-c1ccccc1 | 0 |
CCOC1C2c3cc4c(cc3CC(C#N)(c3ccccc32)N1C(=O)c1ccccc1)OCO4 | 0 |
COc1cc2c(C(OC(=O)c3ccccc3)c3ccc4c(c3)OCO4)nccc2c(OC)c1OC | 0 |
COC(=O)C(=O)OC1(C(C)=O)CC2(c3ccccc3)OC1(c1ccccc1)c1ccccc12 | 0 |
O=C(NC1CC(NC(=O)OCc2ccccc2)C2c3ccccc3C12)OCc1ccccc1 | 0 |
CCOC(=O)c1cc2c3c(c(O)c(OC)c2s1)N(C(=O)c1cc2c4c(c(O)c(OC)c2s1)N(C(C)=O)CC4)CC3 | 0 |
COc1cc2c3c(c1OC)C(=NOS(=O)(=O)c1ccc(C)cc1)CC3N(S(=O)(=O)c1ccc(C)cc1)CC2 | 0 |
C=CCC1C(=O)CC2(C)C(CC=C)C(=O)CC12C | 0 |
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