smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CC1(CCCC2(C)CCNC2=O)OCCO1 | 0 |
C=CCCC1CCCCNC1=S | 0 |
[N-]=[N+]=CC(=O)C1CCN(c2ccccc2)C1=O | 0 |
C=CCc1ccccc1C1CC2(C(=O)OC)OC1C(C(=O)OC)=C2C(=O)OC | 1 |
C=CCOC(=O)C1C2OC3(C(C(=O)OC)=C2C(=O)OC)c2ccccc2CCC13 | 0 |
C=CCCC1(CC(Sc2ccccc2)P(=O)(c2ccccc2)c2ccccc2)OCCO1 | 0 |
COC(=O)C1=C(C(=O)OC)C2(C)CCC(=O)C1O2 | 0 |
CON=C(C)CCC#Cc1ccccc1C(=O)OC | 0 |
CN(CC#N)C(=O)Cc1ccc([N+](=O)[O-])cc1 | 0 |
COC(=O)c1ccccc1C#CCCCOS(C)(=O)=O | 0 |
CCOC(=O)C1C(=O)CC1(C)C | 0 |
[N-]=[N+]=CC(=O)C1CCCN1C(=O)c1ccccc1 | 0 |
CC(=O)C(=[N+]=[N-])C(=O)OC(C)(C)C#N | 0 |
C#CCOC(=O)C(=[N+]=[N-])C(=O)CC(C)C | 0 |
CC(=O)C(=[N+]=[N-])C(=O)NCC#N | 0 |
COC(=O)C1(CCC(=O)N(C)c2ccccc2)NNC2C(=O)N(c3ccccc3)C(=O)C21 | 0 |
C=C(O)c1ccccc1C#Cc1ccccc1C(=O)OC | 0 |
COC(=O)CCC1=NCC(C)(C)O1 | 0 |
COC(=O)c1ccccc1C#CC#Cc1ccccc1C(=O)OC | 0 |
COC(=O)C=CCC(=O)NS(C)(=O)=O | 0 |
CCOC(=O)C12OC(CCC1=O)C(C(=O)OC)=C2C(=O)OC | 0 |
O=C1C2C(C(=O)N1c1ccccc1)C1(c3ccccc3)CCC2(C(=O)c2ccccc2)O1 | 0 |
C=CCC1(C)CCCN(Cc2ccccc2)C1=O | 0 |
COc1cc(O)c2c(c1)OC(C)C(C)C2=O | 0 |
CCCc1cc(=O)oc2c3c(cc(OC)c12)OC(C)C(C)C3=O | 0 |
Cc1cn(C2CC(F)C(COC(=O)CCCCCCCCCCCN=[N+]=[N-])O2)c(=O)[nH]c1=O | 1 |
COCCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1F | 1 |
CCSCCCCCCCCCCC(=O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1F | 1 |
O=C(O)CCCCCCCCCCCI | 1 |
CC1(C)CC(=O)C(C(CC(c2ccccc2)c2cc3c(cc2O)OCO3)C2=C(O)CC(C)(C)CC2=O)=C(O)C1 | 0 |
CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2CC(c1ccccc1)c1ccc(O)c(O)c1O | 0 |
FC(F)C(F)(F)N1c2ccccc2Sc2ccccc21 | 0 |
CON(C)c1nc(N)c(C#N)c(C#N)c1C#N | 0 |
CON(C)c1nc(N(C)OC)nc(N(C)OC)n1 | 0 |
C[N+](C)(N)c1nc(N)c(C#N)c(C#N)c1C#N.[Cl-] | 0 |
COc1cc(NN=CC#N)cc(OC)c1OC | 0 |
CC(C)(CCCCC(C)(C)C1NC(=O)N1)C1NC(=O)N1 | 0 |
COCCCNc1nc(N)c(C#N)c(C#N)c1C#N | 0 |
N#Cc1c(N)nc(Nc2cccc3ccccc23)c(C#N)c1C#N | 0 |
CON(C)C(C#N)=C(C#N)C#N | 0 |
CNC(=O)OC(C)CN1c2ccccc2Sc2ccc(Cl)cc21 | 0 |
OCC1COc2cc(Cl)c(Cl)cc2O1 | 0 |
Clc1nc(Cl)nc(Nc2cccc3ccccc23)n1 | 0 |
Br.COc1ccc(NC2=NCCO2)c2ccccc12 | 0 |
OCCN1c2ccccc2Sc2ccc(Cl)cc21 | 0 |
C[N+](C)(CCO)CCN1c2ccccc2Sc2ccccc21.[I-] | 0 |
N#CSCC1COc2ccccc2O1 | 0 |
CCN(CC)CCN(C(=O)c1ccc(F)cc1)c1ccccc1N | 0 |
CCN(CC)CCNc1ccc(Cl)cc1N | 0 |
CCN(CCO)C(=O)C1(c2ccccc2)CCCCC1 | 1 |
CCN(CC)CCNCc1cc(Cl)cc2c1OCOC2 | 0 |
OCC(CO)CC1COc2ccccc2O1 | 0 |
N=c1[nH]c2ccc3ccccc3c2[nH]1 | 0 |
Br.c1ccc2c(CCNC3=NCCO3)cccc2c1 | 0 |
CCOC(=O)N1CCN(C(=O)Nc2cccc3ccccc23)CC1 | 0 |
Br.CC(C)(CCCCC(C)(C)NC1=NCCO1)NC1=NCCO1 | 0 |
Br.CN(C1=NCCO1)c1cccc2ccccc12 | 0 |
c1ccc(C(NC2=NCCO2)c2ccccc2)cc1 | 0 |
CN(CCO)CCC1COc2ccccc2O1 | 0 |
c1ccc(CSC(SCc2ccccc2)c2cccc3ccccc23)cc1 | 0 |
FC(F)(F)c1nc2cc(Cl)c(SSc3cc4[nH]c(C(F)(F)F)nc4cc3Cl)cc2[nH]1 | 0 |
CCN(CC)CCn1c(Cc2ccc(OC)c(OC)c2)nc2ccccc21.Cl | 0 |
CCN(CC)CCn1c(Cc2cccc(OC)c2)nc2ccccc21 | 0 |
c1ccc(CSC2(SCc3ccccc3)CCCC2)cc1 | 0 |
COc1ccc(N2C(=O)C(=O)N(C)C2=O)c2ccccc12 | 0 |
COc1ccc(CN2C(=O)C(=O)N(C)C2=O)c2ccccc12 | 0 |
CCN(CC)CCN1C(=O)C(=O)N(c2cccc3ccccc23)C1=O.Cl | 0 |
CN(C)N1C(=O)C(=O)N(c2cccc3ccccc23)C1=O | 0 |
COc1ccc(N2C(=O)C(=O)C3(CCCCC3)C2=O)c2ccccc12 | 0 |
N#CCCC1C(C#N)C2(Cl)CC1(Cl)C(Cl)=C2Cl | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCCCCCCCCC4C3C2=O)cc1 | 0 |
CCCCCCCC1C(C)c2c([nH]c3ccccc23)C2C(=O)N(c3ccc(OC)cc3)C(=O)C21 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccccc5c4C4CCCCCCCC4C3C2=O)cc1 | 0 |
COc1cccc(N2C(=O)C3c4[nH]c5ccc(C)cc5c4C4CCC(C(C)(C)C)CC4C3C2=O)c1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5cccc(C)c5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5cc(C)ccc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5c(C)cccc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccc(F)cc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccc(Br)cc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | 0 |
COc1ccc(N2C(=O)C3c4[nH]c5ccc(OCc6ccccc6)cc5c4C4CCC(C(C)(C)C)CC4C3C2=O)cc1 | 0 |
CC(C)(C)C1CCC2c3c([nH]c4ccccc34)C3C(=O)N(c4ccc5c(c4)C(=O)c4ccccc4C5=O)C(=O)C3C2C1 | 0 |
CC1=C2c3ccccc3N(C(=O)C=CC(=O)O)C2C2C(=O)OC(=O)C2C1 | 0 |
O=Cc1cn(CCCCCCCCn2cc(C=O)c3ccccc32)c2ccccc12 | 0 |
O=[N+]([O-])C=Cc1cn(CCCCCCCCn2cc(C=C[N+](=O)[O-])c3ccccc32)c2ccccc12 | 0 |
O=C1C=CC(=O)c2c1ccc1c3ccccc3n(CCCCCCCCn3c4ccccc4c4ccc5c(c43)C(=O)C=CC5=O)c21 | 0 |
O=c1ccc(=O)c2c1c1[nH]c3ccccc3c1c1c(=O)c3ccccc3c(=O)c21 | 0 |
CCCCC1c2c([nH]c3ccccc23)C2C(=O)N(c3ccc(OC)cc3)C(=O)C2C1CCC | 0 |
COc1ccc2c(c1)C(=O)C(Nc1ccc(C=O)cc1)(OC)C(OC)(c1ccc([N+](=O)[O-])cc1)O2 | 0 |
COC1(Nc2ccc(C=O)cc2)C(=O)c2ccccc2OC1(OC)c1ccc([N+](=O)[O-])cc1 | 0 |
Cc1cc(CO)c(O)c(CN(CCO)CCO)c1 | 0 |
Cc1cc(CO)c(O)c(CN(CC(=O)O)CC(=O)O)c1 | 0 |
Cc1cc(CO)c(O)c(CNCc2cc(C)cc(CO)c2O)c1 | 0 |
c1ccc(CN(Cc2ccccn2)Cc2ccccn2)nc1 | 0 |
c1ccc(CCN(CCc2ccccn2)CCc2ccccn2)nc1 | 0 |
N#CC1C(=O)SC2c3ccccc3C(=O)c3ccccc3C12 | 0 |
COc1cccc2c1[OH+][Cu-3]1(O)[O+]=C(c3ccccc3O)[N-][N+]1=C2 | 0 |
COc1cccc(C=[N+]2[N-]C(c3ccncc3)=[O+][Cu+2]23(O)(O)([OH+]C(C)=O)[n+]2cccc4ccc5ccc[n+]3c5c42)c1 | 0 |
CCCCCCCC=[N+]1[N-]C(c2ccncc2)=[O+][Ni-2]12[O+]=C(c1ccncc1)[N-][N+]2=CCCCCCCC | 0 |
COc1cccc2c1[OH+][Pd-2]1(O)[O+]=C(c3ccccc3O)[N-][N+]1=C2 | 0 |
CC(=O)[OH+][Ni-4]1(O)(O)([n+]2ccccc2)[O+]=C(c2ccncc2)[N-][N+]1=Cc1ccoc1 | 0 |
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