smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
Cc1ccc2c(c1CCCC(C)(C)O)C(=O)C(O)=C(C(C)C)C2=O | 0 |
CC(C)C(OC(=O)c1cc(NC(=S)c2cccn2C)ccc1Cl)C(C)C | 1 |
O=C(OC1CCCCC1)c1cc(NC(=S)c2ccsc2)ccc1Cl | 1 |
Cc1occc1C(=S)Nc1ccc(Cl)c(OCC(=O)OC(C)(C)C)c1 | 1 |
Cc1ccsc1C(=S)Nc1ccc(Cl)c(C(=O)OC(C(C)C)C(C)C)c1 | 1 |
CC(C)(C)OC(=O)NC1CC(=O)c2ccccc2N(CC(=O)O)C1=O | 0 |
CC(C)(C)OC(=O)NC1CC(O)c2ccccc2N(CC(=O)O)C1=O | 0 |
OC1(C23CC4CC(CC(C4)C2)C3)CSCC1(O)C12CC3CC(CC(C3)C1)C2 | 0 |
CC1(C)OC(=O)C(C#N)=C1C[n+]1ccccc1.[I-] | 0 |
CC1(C)OC([O-])=C(C#N)C1=C[n+]1ccccc1 | 0 |
CC1(C)OC(=O)C(C#N)=C1C=C1OC(=O)c2ccccc21 | 0 |
CC1(C)OC(=O)C(C(N)=O)=C1C=C1OC(=O)c2ccccc21 | 0 |
CC1(C)CC(C=Cc2coc3ccc(Cl)cc3c2=O)=C(C#N)C(=O)O1 | 0 |
Cc1cc2occ(C=CC3=C(C#N)C(=O)OC(C)(C)C3)c(=O)c2cc1C | 0 |
CC1(C)CC(C=C2OC(=O)c3ccccc32)=C(C#N)C(=O)O1 | 0 |
CC1(C)CC(C=C2OC(=O)c3ccccc32)=C(C(N)=O)C(=O)O1 | 0 |
CC1(C)OC(=O)C(C#N)=C1C=Cc1coc2ccc(Cl)cc2c1=O | 0 |
CC1=C(c2nc3ccccc3s2)C(=O)OC1(C)C | 0 |
N#Cc1c(C[n+]2ccccc2)c2ccccc2oc1=O.[I-] | 0 |
CC1(C)OC(=O)C(C#N)=C1C=Cc1ccco1 | 0 |
COc1ccc(C(C2=C(O)CC(C)OC2=O)C2=C(O)CC(C)OC2=O)cc1 | 0 |
CCCCC1(OC(=O)CCC(=O)O)CCC2(CCC(C)C(CC=C(C)C=CC(O)C(C)C=CC(=O)O)O2)OC1CCC(C)=CC(=O)O | 0 |
COC1=CC(=O)C2(OC)C(=O)c3c(cc4cc(O)c(C(O)OC)c(C)c4c3O)C(=O)C2(O)C1OC1OC(C)C(OC)C(OC)C1OC | 0 |
CC1(C)OC2(C=CC1O)CCCCO2 | 0 |
CCc1c(Sc2ccccn2)n(COCc2ccccc2)c(=O)[nH]c1=O | 1 |
Cc1nc2c(nc1Cl)nc(Oc1ccc(Cl)cc1)c1ccccc12 | 0 |
CC(=O)n1c2ccccc2c2nc3nc(Oc4ccc(C)cc4)c4ccccc4c3cc21 | 0 |
CS(=O)(=O)c1c(N)c2nc(Cl)cn2c2nc3ccccc3nc12 | 0 |
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n2c1nc1ccccc12 | 0 |
Cc1ccc(S(=O)(=O)c2c(N)c3nc4ccccc4n3c3nc4ccccc4nc23)cc1 | 0 |
CC(=O)OCc1c(O)nc2c(c1O)-c1ccccc1CC2 | 0 |
O=CC1=CCCN(CCc2c[nH]c3ccccc23)C1 | 0 |
O=CC1=CCC2c3[nH]c4ccccc4c3CCN2C1 | 0 |
COC(=O)C1=CCC2c3[nH]c4ccccc4c3CCN2C1 | 0 |
OCc1ccc2[n+](c1)CCC1c3ccccc3NC21.[Br-] | 0 |
CC(=O)C1=CCC2c3[nH]c4ccccc4c3CCN2C1 | 0 |
CC1CN2CCc3c([nH]c4ccccc34)C2CC1CC(=O)N(C)C | 0 |
CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1CCO | 0 |
CCC1CN2CCc3c([nH]c4ccccc34)C2CC1CCO | 0 |
CCC1CN2CCc3c([nH]c4ccccc34)C2CC1CC(=O)N(C)C | 0 |
CC(O)=C1CC2CN3CCc4c([nH]c5ccccc45)C3CC2CC1=O | 0 |
COC(=O)C=CC1C2C3(CCC(C)C12C)OCCS3 | 0 |
COc1cc(CC(=O)c2cc3c(cc2-c2ccccc2)OCO3)cc(OC)c1OC | 0 |
COc1cc2cc(OC(C)=O)c3cc4c(cc3c2c(OC)c1OC)OCO4 | 0 |
Brc1ccc(-c2cc3c(cc2C2SCCS2)OCO3)cc1 | 0 |
COc1cc(C=C(C)c2ccc3c(c2)OCO3)cc(OC)c1OC | 0 |
O=S(Cc1cc2c(cc1Br)OCO2)c1ccccc1 | 0 |
COc1cc2cc(OC)c3cc4c(cc3c2c(OC)c1OC)OCO4 | 0 |
COc1cc(CC(=O)c2ccc3c(c2)OCO3)cc(OC)c1OC | 0 |
CCOP(=O)(CC(=O)c1ccccc1)OCC | 0 |
O=C1c2nn(-c3ccccc3)nc2C(c2ccccc2)N1c1ccccc1 | 0 |
CC(C)C1COC(C(C)(C)C2=NC(C(C)C)CO2)=N1 | 0 |
CC(C)(C1=NC(C(C)(C)C)CO1)C1=NC(C(C)(C)C)CO1 | 0 |
CCCCCCC1CCC2C(CCC(O)C2CO)C1 | 0 |
N=c1sc(=S)[nH]c2sc(Nc3ccccc3)nc12 | 0 |
Sc1nc(S)c2nc(Nc3ccccc3)sc2n1 | 0 |
COCOC1C(=O)N(c2ccccc2)C1c1ccccc1 | 0 |
C1=CC2SSSC2C1 | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C#Cc1cc(F)cc(F)c1 | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C#Cc1ccc(F)cc1 | 0 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C#Cc1c(F)c(F)c(F)c(F)c1F | 0 |
COS(=NS(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-] | 0 |
CCOS(=NS(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-] | 0 |
CCCOS(=NS(=O)(=O)c1ccccc1)c1ccccc1[N+](=O)[O-] | 0 |
C=Cc1ccc(C)[n+](C[Si](C)(C)O[Si](C)(C)C)c1.[I-] | 0 |
C=Cc1ccc(C)[n+](C[Si](C)(C)O[Si](C)(C)C[n+]2cc(C=C)ccc2C)c1.[I-] | 0 |
CC1(C)Cc2c(oc3ncnc(N)c23)CS1 | 0 |
COc1nc(C(=O)O)c(Cl)c(OC)c1Cl | 0 |
CO.COc1cc2c(cc1OC)C(=O)C(C1=C(SC(=N)N)C(=O)c3cc(OC)c(OC)cc31)C2 | 0 |
Cc1c2n(c3ccccc13)CC1C2N(C)OC1(C)C | 0 |
O=S1c2ccc(Cl)cc2CC(SSC2Cc3cc(Cl)ccc3S(=O)c3ccccc32)c2ccccc21 | 0 |
NC(=O)COc1c(Br)cc(Br)cc1Br | 0 |
O=c1[nH]c2nc3ccccc3c(=O)n2nc1Cc1ccccc1 | 0 |
O=[N+]([O-])c1cccc(Nc2nc(Cl)nc(Cl)n2)c1 | 0 |
CC1SC(c2ccccc2)N(Nc2c3ccccc3nc3ccccc23)C1=O | 0 |
CCOC(=O)C1C(=O)c2cccc(OC)c2C2COC(=O)N12 | 0 |
OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12 | 0 |
CCOC(=O)C1=C(C)NC2=C(C(=O)N(c3ccccc3)C2c2ccccc2)C1c1ccccc1 | 0 |
CCOC(=O)C1=C(C)N(c2ccccc2)C2=C(C(=O)N(c3ccccc3)C2c2ccccc2)C1c1ccccc1 | 0 |
CCOC(=O)C1=C(C)N(c2ccc(C)cc2)C2=C(C(=O)N(c3ccccc3)C2c2ccccc2)C1c1ccccc1 | 0 |
CCOC(=O)C(C(=O)c1ccccc1-c1ccccc1C(=O)O)=P(c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
CCOC(=O)C(Br)=C1OC(=O)c2ccccc2-c2ccccc21 | 0 |
CCOC(=O)C(Br)=C1OC(=O)c2ccccc2-c2ccccc21.CCOC(=O)C(Br)=C1OC(=O)c2ccccc2-c2ccccc21 | 0 |
CCCCCCCCCCCCCCCCCCSCC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC.[NaH] | 1 |
CCCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(=O)[nH]c2=O)CC1N=[N+]=[N-])OC(=O)CCCCCCCCCCCCCCC.[NaH] | 1 |
CCCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC.[NaH] | 0 |
COc1ccc(NCc2cc(OC)c(OC)c(OC)c2)cc1.Cl | 0 |
CC(C)CCCC(C)C1CCC2C3CCC4CC(CCCO)CCC4(C)C3CCC12C | 0 |
COC(=O)c1cc(C(=CCCCCCBr)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC | 0 |
CCCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | 0 |
CCCCCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(Cl)c(OC)c(C(=O)OC)c1 | 0 |
NC1CC(n2ccc(=O)[nH]c2=O)OC1C(O)CO | 0 |
C=C1C2=C(CCCC2)C(=O)OC12CCCCC2 | 0 |
CC(C)=CC1CCc2ccccc2N1S(=O)(=O)c1ccc(C)cc1 | 0 |
Cc1ccc(S(=O)(=O)n2c(-c3ccccc3)c(-c3ccccc3)c3ccccc32)cc1 | 0 |
CCOC(=O)C1=C(c2ccccc2)N(C(C)=O)Cc2ccccc21 | 0 |
CCOC(=O)C1(C(=O)OCC)C(C(C)(C)C)=C(C)c2ccccc21 | 0 |
Cc1ccc(S(=O)(=O)N2c3ccccc3C3CCC=CC32)cc1 | 0 |
CCCCC=CC1Cc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1 | 0 |
C=C1c2ccccc2N(S(=O)(=O)c2ccc(C)cc2)C12CCCCC2 | 0 |
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