smiles stringlengths 4 580 | HIV_active int64 0 1 |
|---|---|
CON(C)C(=O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | 0 |
O=C(O)C(C(C(=O)O)P(=O)(O)O)P(=O)(O)O | 0 |
O=C1C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C([O-])C(=Cc2ccc(Cl)c(Cl)c2)C([O-])=C1[P+](c1ccccc1)(c1ccccc1)c1ccccc1 | 0 |
Cc1ccc2c(c1)C(=O)C(=NNc1ccc(Cl)cc1)CCO2 | 0 |
COc1ccc(NN=C2CCOc3ccc(C)cc3C2=O)cc1 | 0 |
Cc1cc2c(cc1C)C(=O)C(=NNc1ccc(F)cc1)CCO2 | 0 |
COc1ccc2[nH]c3c(c2c1)COc1ccccc1C3=O | 0 |
Cc1ccc2c(c1)C(=O)c1[nH]c3ccc(F)cc3c1CO2 | 0 |
c1cc2cc3c4c5c(cc6ccc7cc8cc9c%10c8c8c7c6c5c8c5c%10c(c1C9N1CCOCCOCCOCCOCCOCC1)c2c45)C3 | 0 |
[N-]=[N+]=NCC1OCC(O)C(OCc2ccccc2)C1OCc1ccccc1 | 0 |
O=C(Cn1c(=O)oc2ccc(C(=O)c3ccccc3Cl)cc21)c1ccc([N+](=O)[O-])cc1 | 0 |
O=C(Cn1c(=O)oc2ccc(C(=O)c3cccc(Cl)c3)cc21)c1ccccc1 | 0 |
O=C(Cn1c(=O)oc2ccc(C(=O)c3ccc(F)cc3)cc21)c1ccccc1 | 0 |
O=C(Cn1c(=O)oc2ccc(C(=O)c3ccc(F)cc3)cc21)c1ccc([N+](=O)[O-])cc1 | 0 |
CCCc1cc(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)C(C)C3OC(C)=O | 1 |
COc1cc2c3c(c1)[nH]c(=S)n3C(=O)CCS2 | 0 |
COc1cc2c3c(c1)nnn3C(=O)CCS2 | 0 |
COc1cc2c(c([N+](=O)[O-])c1)NC(=O)CC(C)S2 | 1 |
COc1cc2c3c(c1)ncn3C(=O)C(c1ccccc1)S2 | 0 |
CCOC1(C)Nc2cc(OC)cc3c2N1C(=O)CCS3 | 0 |
COc1cc2c3c(c1)ncn3C(=O)CCS2 | 0 |
COc1cc2c3c(c1)SCCC(=O)N3CCN2 | 0 |
CCOC(C)=Nc1cc(OC)cc2c1NC(=O)CCS2 | 0 |
C1=CC2=[S+][Mn+2]3([OH+]N2C=C1)[OH+]N1C=CC=CC1=[S+]3 | 0 |
COc1cccc(OC)c1C1ON=C(c2ccccc2)N1C12CC3CC(CC(C3)C1)C2 | 0 |
O=[N+]([O-])c1ccc(C2=NOC(c3ccccc3)N2C23CC4CC(CC(C4)C2)C3)cc1 | 0 |
O=[N+]([O-])c1ccc(C2=NOC(c3ccccc3F)N2C23CC4CC(CC(C4)C2)C3)cc1 | 0 |
O=[N+]([O-])c1ccc(C2=NOC(c3ccc(Cl)cc3)N2C23CC4CC(CC(C4)C2)C3)cc1 | 0 |
COc1ccccc1C1ON=C(c2ccc([N+](=O)[O-])cc2)N1C12CC3CC(CC(C3)C1)C2 | 0 |
N#Cc1cccc(C2ON=C(c3ccc([N+](=O)[O-])cc3)N2C23CC4CC(CC(C4)C2)C3)c1 | 0 |
O=C(O)C(Cc1ccc2c(c1)CCC2)(Cc1ccc2c(c1)CCC2)C(=O)O | 0 |
O=C(O)CCc1ccc2c(c1)C(=O)CC2 | 0 |
O=C(O)c1ccccc1C=C1Cc2cc3c(cc2C1=O)CCC3 | 0 |
O=C1c2cc3c(cc2CC1Cc1ccc2c(c1)CCC2)CCC3 | 0 |
O=C1c2c(ccc3c2CCC3)CC1Cc1ccc2c(c1)CCC2 | 0 |
O=C1c2cc3c(cc2CC12Cc1cc4c(cc1C2=O)CCC4)CCC3 | 0 |
O=C1C(=Cc2ccc3c(c2)CCC3)Cc2cc3c(cc21)CCC3 | 0 |
O=C(c1c2c(cc3c1CC1(Cc4cc5c(cc4C1)CCCC5)C3)CCCC2)C(Br)Br | 0 |
O=C(O)c1ccccc1CC1Cc2cc3c(cc2C1)CCC3 | 0 |
O=C(O)C1(Cc2ccccc2)Cc2ccccc2C1 | 0 |
O=C1CCCc2ccc3c(c21)CC1(Cc2cc4c(cc2C1)CCCC4)C3 | 0 |
O=C1CCc2cc3c(cc21)CC1(Cc2cc4c(cc2C1)CCCC4)C3 | 0 |
Cc1ccc2c(c1)C(=O)C(=C1CCc3ccc(C)cc31)C2 | 0 |
O=C1c2cc3c(cc2CC12Cc1cc4c(cc1C2=O)CCCC4)CCCC3 | 0 |
O=C(O)c1ccccc1C=C1Cc2ccc3c(c2C1=O)CCCC3 | 0 |
O=C1c2ccccc2CC12Cc1ccc3c(c1C2=O)CCCC3 | 0 |
O=C1c2c(ccc3c2CCCC3)CC1Cc1ccc2c(c1)CCCC2 | 0 |
COC(=O)c1c2c(cc3c1CC1(C3)Cc3cc4c(c(C(C)=O)c3C1)CCC4)C=CC2 | 0 |
O=C(O)C1(Cc2ccc3c(c2)CCC3)Cc2cc3c(cc2C1)CCC3 | 0 |
COC(=O)C1(Cc2ccccc2)Cc2cc3c(cc2C1=O)CCC3 | 0 |
COC(=O)C1(Cc2ccccc2)Cc2cc3c(cc2C1)CCC3 | 0 |
O=C(O)C1(Cc2ccccc2)Cc2cc3c(cc2C1)CCC3 | 0 |
CCc1cc2c(c3c1CCCC3)CC1(Cc3ccc(C(=O)OC)cc3C1)C2 | 0 |
O=C(O)c1ccc2c(c1)CC1(C2)Cc2ccccc2C1=O | 0 |
O=C(O)c1c2c(cc3c1CC1(Cc4ccccc4C1=O)C3)CCC2 | 0 |
CCOC(=O)C1(Cc2ccccc2)Cc2cc3c(cc2C1=O)CCC3 | 0 |
COC(=O)C1(Cc2ccc3c(c2)CCC3)Cc2cc3c(cc2C1=O)CCC3 | 0 |
O=C(O)C1(Cc2ccc3c(c2)CCC3)Cc2ccccc2C1=O.[KH] | 0 |
O=C(O)C1(Cc2ccc3c(c2)CCC3)Cc2ccccc2C1 | 0 |
COC(=O)C1(Cc2ccc3c(c2)CCC3)Cc2cc3c(cc2C1)CCC3 | 0 |
COC(=O)C(Cc1ccc2c(c1)CCC2)Cc1ccc2c(c1)CCC2 | 0 |
O=C(O)c1c2c(cc3c1CC1(Cc4cc5c(cc4C1=O)CCC5)C3)CCC2 | 0 |
O=C(O)c1ccc2c(c1)CC1(C2)Cc2cc3c(cc2C1=O)CCC3 | 0 |
C[Si](C)(OCCS(=O)(=O)O)C1S(=O)(=O)OCCOS1(=O)=O.[NaH] | 0 |
C[Si](C)(OCCS(=O)(=O)O)C1(Cc2cccc3ccccc23)S(=O)(=O)OCCOS1(=O)=O.[NaH] | 0 |
CC(=O)C1(Cc2cccc3ccccc23)S(=O)(=O)OCCOS1(=O)=O | 0 |
CC1OC1C(=O)P(=O)(O)O.[NaH] | 0 |
COC(=O)Cc1cc(O)c(CC=C(C)CCC=C(C)C(O)C(=O)C=C(C)C)cc1O | 1 |
CC(C)=CCOc1cc(NC(=S)c2ccoc2C)ccc1Cl | 1 |
CC(C)=CCOc1cc(NC(=S)c2ccsc2C)ccc1Cl | 1 |
CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)CC)(Nc1ccc(S(=O)(=O)Nc2onc(C)c2C)cc1)C(F)(F)F | 0 |
CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)(C(F)(F)F)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)CC(C)C)(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)C(F)(F)F | 0 |
CCCC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1)(C(F)(F)F)C(F)(F)F | 0 |
COc1ccc(NS(=O)(=O)c2ccc(NC(NC(=O)CC(C)C)(C(F)(F)F)C(F)(F)F)cc2)nn1 | 0 |
CC(C)CC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(F)(F)F)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)CC)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)CC(C)C)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)C(F)(F)F | 0 |
O=C(NC(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)(C(F)(F)F)C(F)(F)F)c1ccccc1 | 0 |
CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1)C(F)(F)F | 0 |
CCOC(=O)C(NC(=O)c1ccccc1)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1)C(F)(F)F | 0 |
CCOC(=O)NC(C(=O)OCC)(N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1)C(F)(F)F | 0 |
CCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)(C(=O)OCC)C(F)(F)F | 0 |
CCOC(=O)NC(Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1)(C(=O)OCC)C(F)(F)F | 0 |
Cc1n[nH]c(=O)n1C1CC1 | 0 |
C=O.NNCCc1n[nH]c(=O)n1N | 0 |
Nn1c(Cc2ccc([N+](=O)[O-])cc2)n[nH]c1=O | 0 |
Cc1n[nH]c(=O)n1Nc1ccccc1 | 0 |
O=c1[nH]nc(Cc2ccccc2)n1Nc1ccccc1 | 0 |
Cc1n[nH]c(=O)n1N=Cc1ccccc1 | 0 |
Cc1n[nH]c(=O)n1N=Cc1ccc([N+](=O)[O-])cc1 | 0 |
O=c1[nH]nc(-c2ccccc2)n1N=Cc1ccccc1 | 0 |
O=c1[nH]nc(-c2ccccc2)n1N=Cc1ccc([N+](=O)[O-])cc1 | 0 |
O=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccccc1 | 0 |
O=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccc([N+](=O)[O-])cc1 | 0 |
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