smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
N#Cc1c(Cl)nsc1N1CCN(CC2CCCCC2)CC1 | {
"ESOL (logS)": -5.867664600000002,
"LogP": 3.3704800000000024,
"Molecular Weight": 324.88100000000014,
"QED": 0.8546585519494423
} | C15H21ClN4S | ['[14*]c1snc(Cl)c1C#N', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1snc(Cl)c1C#N', ['5', '14']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CCn1c(SCC(=O)N2CCCC2)nnc1-c1ccccc1C | {
"ESOL (logS)": -7.141223000000001,
"LogP": 2.9879200000000017,
"Molecular Weight": 330.457,
"QED": 0.7909738348848682
} | C17H22N4OS | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1C', ['14', '16']]] |
CN(Cc1ccc(Cl)cc1)C(=O)[C@H]1CCCN1C(=O)Nc1ccc(C#N)cc1 | {
"ESOL (logS)": -7.432589000000002,
"LogP": 3.8665800000000026,
"Molecular Weight": 396.8780000000001,
"QED": 0.8517890185617245
} | C21H21ClN4O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1... |
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)CCCc1c[nH]c2ccccc12 | {
"ESOL (logS)": -12.048741000000005,
"LogP": 5.319300000000005,
"Molecular Weight": 569.6100000000004,
"QED": 0.22464926257733472
} | C33H31NO8 | ['[3*]OC', '[16*]c1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc([16*])c1[16*]', '[3*]OC', '[3*]O[3*]', '[1*]C(=O)CCC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)CCC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc... |
CC(C)S(=O)c1ccc(C(=O)N2CCC3(CC2)OCCO3)cc1 | {
"ESOL (logS)": -5.2626052,
"LogP": 2.1817,
"Molecular Weight": 337.4410000000001,
"QED": 0.8482543290544885
} | C17H23NO4S | ['[16*]c1ccc(S(=O)C(C)C)cc1', '[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCO2', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(S(=O)C(C)C)cc1', ['6', '16']]] |
O=C(CCC1=CCCN(CCc2ccccc2)C1=O)NO | {
"ESOL (logS)": -6.791993399999999,
"LogP": 1.6733999999999998,
"Molecular Weight": 288.347,
"QED": 0.6177864628540902
} | C16H20N2O3 | ['[10*]N1CCC=C(CCC(=O)NO)C1=O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[10*]N1CCC=C(CCC(=O)NO)C1=O', ['8', '10']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cccc([C@H](O)C(C)(C)[NH+]2CCCCC2)c1 | {
"ESOL (logS)": -5.168091799999999,
"LogP": 1.5759999999999994,
"Molecular Weight": 264.3889999999999,
"QED": 0.8655065842704137
} | C16H26NO2+ | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]C(C)(C)[C@H]([8*])O', '[5*][NH+]1CCCCC1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C(C)(C)[C@H]([8*])O', '[5*][NH+]1CCCCC1', ['4', '5']], ['[4*]C(C)(C)[C@H]([8*])O', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1nn(C)c(C)c1NC(=O)N1CCCC1C(=O)N1CCOCC1 | {
"ESOL (logS)": -3.5655148000000008,
"LogP": 0.8920400000000002,
"Molecular Weight": 335.40800000000013,
"QED": 0.8704663407180363
} | C16H25N5O3 | ['[16*]c1c(C)nn(C)c1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']]] |
O=C1Nc2ccccc2C(=O)N2[C@H](c3ccc(F)cc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]3[C@H]12 | {
"ESOL (logS)": -6.622013400000002,
"LogP": 3.1449000000000016,
"Molecular Weight": 469.47200000000015,
"QED": 0.5974651370016253
} | C27H20FN3O4 | ['[10*]N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2[13*]', '[16*]c1ccc(F)cc1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[10*]N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2[13*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C(=O)Nc3ccccc3C(=O)N1[C@@H]2[13*]', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CCn1nnc2c(N3CC(C(=O)NCCC(C)C)C3)ncnc21 | {
"ESOL (logS)": -6.2488724,
"LogP": 0.8396999999999997,
"Molecular Weight": 317.39700000000005,
"QED": 0.8490781771001686
} | C15H23N7O | ['[8*]CC', '[9*]n1nnc2c([14*])ncnc21', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC([15*])C1', '[9*]n1nnc2c([14*])ncnc21', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']], ['[8*]CC', '[9*]n1nnc2c([14*])ncnc21', ['8', '9']]] |
CCCc1c(Cl)c(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)CC3=O | {
"ESOL (logS)": -6.511035400000004,
"LogP": 4.936800000000004,
"Molecular Weight": 388.84700000000015,
"QED": 0.6817174425213774
} | C21H21ClO5 | ['[8*]CCC', '[16*]c1c(Cl)c(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)CC3=O'] | [['[8*]CCC', '[16*]c1c(Cl)c(=O)oc2c3c(c4c(c12)OC(C)(C)C=C4)OC(C)CC3=O', ['8', '16']]] |
Cc1cc2nc(C)c(CCC(=O)NCc3ccco3)c(C)n2n1 | {
"ESOL (logS)": -6.6535454000000005,
"LogP": 2.4965600000000006,
"Molecular Weight": 312.37300000000005,
"QED": 0.7854071037142528
} | C17H20N4O2 | ['[16*]c1c(C)nc2cc(C)nn2c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2cc(C)nn2c1C', ['8', '16']]] |
Cc1nnc2sc(-c3ccc(CNC(=O)Cc4ccc(Cl)cc4)cc3)nn12 | {
"ESOL (logS)": -7.859241800000002,
"LogP": 3.6735200000000017,
"Molecular Weight": 397.8910000000001,
"QED": 0.5572837488907355
} | C19H16ClN5OS | ['[14*]c1nn2c(C)nnc2s1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[14*]c1nn2c(C)nnc2s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1Cl | {
"ESOL (logS)": -4.569683400000001,
"LogP": 2.469220000000001,
"Molecular Weight": 347.754,
"QED": 0.8389374057483808
} | C17H14ClNO5 | ['[3*]OC', '[1*]C(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1Cl'] | [['[1*]C(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1Cl', '[3*]OC', ['1', '3']]] |
CCCCCCCCCCCCN1C(=O)C(C)=C(C)C1=O | {
"ESOL (logS)": -12.573271200000004,
"LogP": 4.612500000000004,
"Molecular Weight": 293.451,
"QED": 0.4118002138512414
} | C18H31NO2 | ['[8*]CCCCCCCCCCCC', '[10*]N1C(=O)C(C)=C(C)C1=O'] | [['[8*]CCCCCCCCCCCC', '[10*]N1C(=O)C(C)=C(C)C1=O', ['8', '10']]] |
Cn1cnnc1SCC(=O)NC1CCCCCC1 | {
"ESOL (logS)": -5.1680991999999994,
"LogP": 1.7461999999999995,
"Molecular Weight": 268.38599999999997,
"QED": 0.6673464026491208
} | C12H20N4OS | ['[14*]c1nncn1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nncn1C', ['11', '14']]] |
COc1ccc(NC(=O)Cn2cc(COc3cc(O)c4c(=O)c5cc(OC)ccc5oc4c3)nn2)c(OC)c1 | {
"ESOL (logS)": -11.140239800000003,
"LogP": 3.4868000000000015,
"Molecular Weight": 532.5090000000002,
"QED": 0.2704152202509181
} | C27H24N4O8 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc(O)c2c(=O)c3cc([16*])ccc3oc2c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(O)c2c(=O)c3cc([16*])ccc3oc2c1', ['3', '16']], ['[3*]OC', '[16*]c1cc(O)c2c(=O)c3cc([16*])ccc3oc2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1... |
Clc1ccc(-n2nncc2-c2cccnc2)cc1 | {
"ESOL (logS)": -4.526616199999999,
"LogP": 2.9827000000000004,
"Molecular Weight": 256.696,
"QED": 0.7079806611729812
} | C13H9ClN4 | ['[16*]c1ccc(Cl)cc1', '[9*]n1nncc1[14*]', '[16*]c1cccnc1'] | [['[9*]n1nncc1[14*]', '[16*]c1ccc(Cl)cc1', ['9', '16']], ['[9*]n1nncc1[14*]', '[16*]c1cccnc1', ['14', '16']]] |
CC(=O)Nc1ccccc1CN1CCN(C(=O)CCC(C)C)CC1 | {
"ESOL (logS)": -7.788054000000001,
"LogP": 2.7254000000000005,
"Molecular Weight": 331.4600000000001,
"QED": 0.8718838444703036
} | C19H29N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCC(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC(C)C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CCNC(=O)c1ccccc1NC(=O)C1=NO[C@H](c2ccccc2)C1 | {
"ESOL (logS)": -7.057961800000002,
"LogP": 2.892400000000001,
"Molecular Weight": 337.3790000000001,
"QED": 0.8802475039748235
} | C19H19N3O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C1=NO[C@H]([13*])C1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C1=NO[C@H]([13*])C1', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)C1=NO[C@H]([13*])C1', '[16*]c1ccccc1', ['13', '16']]] |
Cc1cc2c(=O)n(CC(=O)NC(C)C)ccc2s1 | {
"ESOL (logS)": -4.563462599999999,
"LogP": 1.8960199999999994,
"Molecular Weight": 264.35,
"QED": 0.9201520938399896
} | C13H16N2O2S | ['[9*]n1ccc2sc(C)cc2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2sc(C)cc2c1=O', ['8', '9']]] |
COC(=O)[C@@H]1C[C@H](NC(=O)c2ccc([N+](=O)[O-])cc2)CN1C(C)=O | {
"ESOL (logS)": -4.7237692000000004,
"LogP": 0.4870000000000001,
"Molecular Weight": 335.3160000000001,
"QED": 0.48567461647918214
} | C15H17N3O6 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([N+](=O)[O-])cc1', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc([N+](=O)... |
CCN1CCC(C(=O)NO)(S(=O)(=O)c2ccc(OC)cc2)CC1 | {
"ESOL (logS)": -5.657129400000001,
"LogP": 0.8288000000000002,
"Molecular Weight": 342.41700000000014,
"QED": 0.6077278409957242
} | C15H22N2O5S | ['[4*]CC', '[5*]N1CCC([15*])(S(=O)(=O)c2ccc([16*])cc2)CC1', '[6*]C(=O)NO', '[3*]OC'] | [['[3*]OC', '[5*]N1CCC([15*])(S(=O)(=O)c2ccc([16*])cc2)CC1', ['3', '16']], ['[4*]CC', '[5*]N1CCC([15*])(S(=O)(=O)c2ccc([16*])cc2)CC1', ['4', '5']], ['[6*]C(=O)NO', '[5*]N1CCC([15*])(S(=O)(=O)c2ccc([16*])cc2)CC1', ['6', '15']]] |
CC(=O)N1CCN(C(=O)/C=C/c2ccc(Sc3ccccc3C(C)C)c(C(F)(F)F)c2)CC1 | {
"ESOL (logS)": -9.877553800000005,
"LogP": 5.683900000000006,
"Molecular Weight": 476.56400000000025,
"QED": 0.5212844844053087
} | C25H27F3N2O2S | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[11*]S[11*]', '[16*]c1ccccc1[16*]', '[8*]C(C)C', '[8*]C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['7', '7']], ['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[7*]=Cc1ccc([16*])c([16*])c1', ['8', '16']], ['[11*]S[11*]', '[7*]=Cc1ccc([16*])c... |
CC1Oc2ccc(-c3cc(N)on3)cc2N(C)C1=O | {
"ESOL (logS)": -2.8419679999999996,
"LogP": 1.6674999999999998,
"Molecular Weight": 259.265,
"QED": 0.8419401745987195
} | C13H13N3O3 | ['[16*]c1ccc2c(c1)N(C)C(=O)C(C)O2', '[14*]c1cc(N)on1'] | [['[14*]c1cc(N)on1', '[16*]c1ccc2c(c1)N(C)C(=O)C(C)O2', ['14', '16']]] |
O=C(Cc1cccc(F)c1)N1CCOC(c2ccc(F)cc2)C1 | {
"ESOL (logS)": -5.8531390000000005,
"LogP": 3.107400000000002,
"Molecular Weight": 317.33500000000004,
"QED": 0.870409688909598
} | C18H17F2NO2 | ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', '[5*]N1CCOC([13*])C1', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CCS(=O)(=O)NC(C)c1oc2ccccc2c1C | {
"ESOL (logS)": -5.920727600000001,
"LogP": 2.7415200000000013,
"Molecular Weight": 267.35,
"QED": 0.9262251884330965
} | C13H17NO3S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1oc2ccccc2c1C'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C([8*])C', '[14*]c1oc2ccccc2c1C', ['8', '14']]] |
COCCS(=O)(=O)c1ccc(C(=O)Nc2ncccc2C)cc1 | {
"ESOL (logS)": -7.256586,
"LogP": 2.06242,
"Molecular Weight": 334.39700000000005,
"QED": 0.873818754471667
} | C16H18N2O4S | ['[3*]OC', '[4*]CCS(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ncccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCS(=O)(=O)c1ccc([16*])cc1', ['3', '4']], ['[5*]N[5*]', '[14*]c1ncccc1C', ['5', '14']], ['[1*]C([6*])=O', '[4*]CCS(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
NC(=O)C(Cc1ccc(F)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](N)Cc1ccc(O)cc1 | {
"ESOL (logS)": -13.7682084,
"LogP": 2.016400000000001,
"Molecular Weight": 617.7220000000002,
"QED": 0.17096877079289913
} | C34H40FN5O5 | ['[4*]C(C[8*])C(N)=O', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CCCC[C@@H]1[15*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*][C@@H]1CCCC[C@@H]1[15*]', ['5', '15']]... |
CCOC(=O)CSCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O | {
"ESOL (logS)": -11.860291,
"LogP": 2.0251,
"Molecular Weight": 741.69,
"QED": 0.14860833739692125
} | C33H34F3NO13S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[4*]CC([6*])=O', '[3*]O[C@H]1C[C@@]([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', '[13*]C1CC([15*])C(O)C(C)O1', '[5*]N[5*]', '[1*]C(=O)C(F)(F)F', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[C@H]1C[C@@]([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16*])cccc1C3=O', '[13*]C1CC([15*])C(O)C(C)O1', ['3', '13']], ['[3*]OC', '[3*]O[C@H]1C[C@@]([15*])(O)Cc2c(O)c3c(c(O)c21)C(=O)c1c([16... |
COC(CNS(=O)(=O)Cc1cccc(F)c1)c1ccccc1C | {
"ESOL (logS)": -8.700947800000002,
"LogP": 2.9412200000000013,
"Molecular Weight": 337.41600000000005,
"QED": 0.8450369208772277
} | C17H20FNO3S | ['[3*]OC', '[4*]CC([4*])[8*]', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1cccc(F)c1', '[16*]c1ccccc1C'] | [['[3*]OC', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[8*]CS([12*])(=O)=O', '[16*]c1cccc(F)c1', ['8', '16']]] |
O=C(NCC1CCNCC1)c1ccccc1-c1cccc(Cl)c1 | {
"ESOL (logS)": -6.928758600000002,
"LogP": 3.7364000000000024,
"Molecular Weight": 328.8430000000001,
"QED": 0.8974073060094591
} | C19H21ClN2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCNCC1', '[16*]c1ccccc1[16*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCNCC1', ['8', '15']], ['[16*]c1ccccc1[16*]', '[16*]c1cccc(Cl)c1', ['16', '16']]] |
NC1CCN(c2ncnc3[nH]ccc23)CC1 | {
"ESOL (logS)": -2.0889131999999995,
"LogP": 0.8853999999999993,
"Molecular Weight": 217.27599999999998,
"QED": 0.7437215373566382
} | C11H15N5 | ['[5*]N1CCC(N)CC1', '[14*]c1ncnc2[nH]ccc12'] | [['[5*]N1CCC(N)CC1', '[14*]c1ncnc2[nH]ccc12', ['5', '14']]] |
Cc1cccc(C(=O)OCC(=O)c2cc(C)n(C3CC3)c2C)c1N | {
"ESOL (logS)": -7.290856000000002,
"LogP": 3.370160000000001,
"Molecular Weight": 326.39600000000013,
"QED": 0.5191821409407742
} | C19H22N2O3 | ['[16*]c1cccc(C)c1N', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1N', ['6', '16']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[9*]n1c(C)cc([16*])c1C', '[15*]C1CC1', ['9', '15']]] |
Cc1cc(Nc2ccnc(NCc3cc(C4CC4)no3)n2)n[nH]1 | {
"ESOL (logS)": -7.269772399999999,
"LogP": 2.7292199999999998,
"Molecular Weight": 311.349,
"QED": 0.6425232520198514
} | C15H17N7O | ['[14*]c1cc(C)[nH]n1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)[nH]n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[15*]C1CC1', ['14', '15']]] |
Cc1nc(-c2cccc(Br)c2)ccc1C(=O)NCC(N)=O | {
"ESOL (logS)": -5.9106506,
"LogP": 2.0346200000000003,
"Molecular Weight": 348.2000000000001,
"QED": 0.8867093290598175
} | C15H14BrN3O2 | ['[14*]c1ccc([16*])c(C)n1', '[16*]c1cccc(Br)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '16']], ['[14*]c1ccc([16*])c(C)n1', '[16*]c1cccc(Br)c1', ['14', '16']]] |
O=S(=O)(Nc1c(F)cccc1F)c1cc(F)ccc1F | {
"ESOL (logS)": -5.6721564,
"LogP": 3.043800000000001,
"Molecular Weight": 305.252,
"QED": 0.885997011003619
} | C12H7F4NO2S | ['[12*]S(=O)(=O)c1cc(F)ccc1F', '[5*]N[5*]', '[16*]c1c(F)cccc1F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)ccc1F', ['5', '12']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', ['5', '16']]] |
COc1ccnc(C[S+]([O-])c2nc3cc(N4CCCCC4)c(NC(=O)COCc4ccccc4)cc3[nH]2)c1OC | {
"ESOL (logS)": -13.604771000000005,
"LogP": 4.428500000000003,
"Molecular Weight": 563.6800000000004,
"QED": 0.25696694158104383
} | C29H33N5O5S | ['[3*]OC', '[14*]c1nccc([16*])c1[16*]', '[8*]C[S+]([O-])c1nc2cc([16*])c([16*])cc2[nH]1', '[5*]N1CCCCC1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[14*]c1nccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[14*]c1nccc([16*])c1[16*]', ['3', '16']], ['[5*]N1CCCCC1', '[8*]C[S+]([O-])c1nc2cc([16*])c([16*])cc2[nH]1', ['5', '16']], [... |
Cn1cnc(S(=O)(=O)NC2(c3ccc(Cl)cc3)CCOCC2)c1 | {
"ESOL (logS)": -5.906602400000001,
"LogP": 2.0576999999999996,
"Molecular Weight": 355.8470000000002,
"QED": 0.9106371983514433
} | C15H18ClN3O3S | ['[12*]S(=O)(=O)c1cn(C)cn1', '[5*]N[5*]', '[15*]C1([15*])CCOCC1', '[16*]c1ccc(Cl)cc1'] | [['[15*]C1([15*])CCOCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn(C)cn1', ['5', '12']], ['[15*]C1([15*])CCOCC1', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
CNc1ncc(Cc2cc(OC)c(OC)c(OC)c2)c(N)n1 | {
"ESOL (logS)": -6.654742999999999,
"LogP": 1.7170999999999998,
"Molecular Weight": 304.34999999999997,
"QED": 0.839104353388927
} | C15H20N4O3 | ['[5*]NC', '[14*]c1ncc([16*])c(N)n1', '[8*]C[8*]', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]NC', '[14*]c1ncc([16*])c(N)n1', ['5', '14']], ['[8*]C[8*]', '[14*]c1ncc([16*])c(N)n1', ['8', '16']], ['[8*]C[8*]', '[16*]c1c... |
CCOc1ccc(NC(=O)C(C)Sc2cc(C)ncn2)cc1 | {
"ESOL (logS)": -7.932869400000001,
"LogP": 3.303020000000002,
"Molecular Weight": 317.414,
"QED": 0.6539640434657872
} | C16H19N3O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1cc(C)ncn1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1cc(C)ncn1', ['11', '14']]] |
COc1cccc(OCC(O)CN2CCN(CCO)CC2)c1 | {
"ESOL (logS)": -7.1846668000000005,
"LogP": 0.04480000000000017,
"Molecular Weight": 310.394,
"QED": 0.7070064226847956
} | C16H26N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']]] |
O=C1C[C@H](NC(=O)[C@@H]2COC[C@@H]3C/C=C\C[C@H](NC(=O)c4nccc5ccccc45)C(=O)N32)C(O)O1 | {
"ESOL (logS)": -5.158383800000003,
"LogP": 0.029300000000002158,
"Molecular Weight": 494.5040000000002,
"QED": 0.3985043206435923
} | C25H26N4O7 | ['[15*][C@H]1CC(=O)OC1O', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1COC[C@@H]2C/C=C\\C[C@H]([15*])C(=O)N21', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CC(=O)OC1O', ['5', '15']], ['[5*]N[5*]', '[13*][C@@H]1COC[C@@H]2C/C=C\\C[C@H]([15*])C(=O)N21', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1COC[C@@H]2C/C=C\\C[C@H]([15*])C(=O)N21', ['6', '13']], ['[1*]C([6... |
CC(C)NCC(O)COc1ccc(OCCOCCc2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -13.868169600000002,
"LogP": 3.7158000000000024,
"Molecular Weight": 407.9380000000001,
"QED": 0.49546006323140074
} | C22H30ClNO4 | ['[4*]C(C)C', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C... |
Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccncc4)cn(C4CC4)c3c2F)cc(C)n1 | {
"ESOL (logS)": -8.450167000000002,
"LogP": 5.279240000000003,
"Molecular Weight": 417.4590000000002,
"QED": 0.4539573534252652
} | C25H21F2N3O | ['[16*]c1cc(C)nc(C)c1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', '[8*]C[8*]', '[16*]c1ccncc1', '[15*]C1CC1'] | [['[8*]C[8*]', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', '[15*]C1CC1', ['9', '15']], ['[16*]c1cc(C)nc(C)c1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', ['16', '16']]] |
Cc1nc(CN2CCN(S(=O)(=O)CC3CCCCC3)CC2)no1 | {
"ESOL (logS)": -6.1528866,
"LogP": 1.4057199999999994,
"Molecular Weight": 342.46500000000015,
"QED": 0.804744964968136
} | C15H26N4O3S | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[8*]CS([12*])(=O)=O', '[15*]C1CCCCC1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[8*]CS([12*])(=O)=O', '[15*]C1CCCCC1', ['8', '15']]] |
CCN(C)C1CN(Cc2cn(Cc3ccc(C(F)(F)F)cc3)nn2)S(=O)(=O)C1 | {
"ESOL (logS)": -7.6131004,
"LogP": 1.8108999999999997,
"Molecular Weight": 417.4570000000001,
"QED": 0.7170647054002293
} | C17H22F3N5O2S | ['[4*]CC', '[5*]N([5*])C', '[5*]N1CC([15*])CS1(=O)=O', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N1CC([15*])CS1(=O)=O', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CC([15*])CS1(=O)=O', ['5', '15']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F... |
Cc1cccnc1N1CC=C(C(=O)Nc2ccc(C(=O)NC(F)(F)F)cc2)CC1 | {
"ESOL (logS)": -7.062567000000001,
"LogP": 3.4148200000000015,
"Molecular Weight": 404.3920000000001,
"QED": 0.7662823166889391
} | C20H19F3N4O2 | ['[14*]c1ncccc1C', '[1*]C(=O)C1=CCN([5*])CC1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]NC(F)(F)F'] | [['[1*]C(=O)C1=CCN([5*])CC1', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]NC(F)(F)F', ['1', '5']], ['[1*]C(=O)C1=CCN([5*])CC1', '[14*]c1ncccc1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOc1ccc(C2Nc3ccccc3C(CC)(CC)O2)cc1 | {
"ESOL (logS)": -8.508980000000003,
"LogP": 5.241500000000005,
"Molecular Weight": 311.425,
"QED": 0.8186321987209492
} | C20H25NO2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[13*]C1Nc2ccccc2C(CC)(CC)O1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[13*]C1Nc2ccccc2C(CC)(CC)O1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
COC(=O)CCNC(=O)c1ccc(Cl)cc1Cl | {
"ESOL (logS)": -5.688306799999999,
"LogP": 2.2862999999999998,
"Molecular Weight": 276.119,
"QED": 0.8582471099042506
} | C11H11Cl2NO3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']]] |
Cc1ccc(Cl)cc1-n1c(=O)c2sc3ccccc3c2n(CC(=O)NC2CCCC2)c1=O | {
"ESOL (logS)": -8.003727200000004,
"LogP": 4.387720000000004,
"Molecular Weight": 467.97800000000035,
"QED": 0.4835080845208344
} | C24H22ClN3O3S | ['[16*]c1cc(Cl)ccc1C', '[9*]n1c(=O)c2sc3ccccc3c2n([9*])c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2sc3ccccc3c2n([9*])c1=O', ['8', '9']], ['[9*]n1c(=O)c2sc3ccccc3c2n([9*])c1=O', '[16*]c1cc(Cl)ccc1C', ['9', '16']]] |
COc1cc2c3c(c4ccc(OC(C)=O)cc4c2cc1OC)CN1CCCCC1C3 | {
"ESOL (logS)": -7.297105800000004,
"LogP": 4.846100000000004,
"Molecular Weight": 405.4940000000003,
"QED": 0.35429283418000457
} | C25H27NO4 | ['[3*]OC', '[16*]c1ccc2c3c(c4cc([16*])c([16*])cc4c2c1)CC1CCCCN1C3', '[3*]O[3*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc2c3c(c4cc([16*])c([16*])cc4c2c1)CC1CCCCN1C3', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c3c(c4cc([16*])c([16*])cc4c2c1)CC1CCCCN1C3', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c3c(c4cc([16*])c([16*])cc4c2c1)CC1CCCCN1C3', ['3', '16']]] |
CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncccc2C[C@@]3(O)[C@H]1C5 | {
"ESOL (logS)": -2.5384672000000004,
"LogP": 1.7061,
"Molecular Weight": 336.39100000000013,
"QED": 0.76663247271862
} | C20H20N2O3 | ['CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2ncccc2C[C@@]3(O)[C@H]1C5'] | [] |
c1cc2cc(-c3ccc(-c4ccc5nc(C6=NCCCN6)cn5c4)cc3)[nH]c2cc1C1=NCCCN1 | {
"ESOL (logS)": -8.058742800000001,
"LogP": 4.629400000000002,
"Molecular Weight": 473.5840000000002,
"QED": 0.3560025137268993
} | C29H27N7 | ['[14*]c1cc2ccc(C3=NCCCN3)cc2[nH]1', '[16*]c1ccc([16*])cc1', '[16*]c1ccc2nc(C3=NCCCN3)cn2c1'] | [['[14*]c1cc2ccc(C3=NCCCN3)cc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc2nc(C3=NCCCN3)cn2c1', ['16', '16']]] |
O=C(N/N=C/c1ccccn1)c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -5.1843686,
"LogP": 1.7536999999999998,
"Molecular Weight": 270.248,
"QED": 0.5195594017980568
} | C13H10N4O3 | ['[6*]C(=O)N/N=C/c1ccccn1', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[6*]C(=O)N/N=C/c1ccccn1', '[16*]c1cccc([N+](=O)[O-])c1', ['6', '16']]] |
Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(c4ccccn4)CC3)cc21 | {
"ESOL (logS)": -5.290211000000001,
"LogP": 2.0974000000000004,
"Molecular Weight": 382.3950000000001,
"QED": 0.7474871648973562
} | C20H19FN4O3 | ['[16*]c1cc2c(cc1F)c(=O)c([16*])cn2C', '[6*]C(=O)O', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc2c(cc1F)c(=O)c([16*])cn2C', ['5', '16']], ['[6*]C(=O)O', '[16*]c1cc2c(cc1F)c(=O)c([16*])cn2C', ['6', '16']]] |
COc1ccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2)cc1 | {
"ESOL (logS)": -10.417169000000001,
"LogP": 4.161500000000004,
"Molecular Weight": 381.52000000000004,
"QED": 0.6752378118937145
} | C23H31N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[5*]N1CCC([15*])CC1',... |
CC(C)[C@@H]1[C@H](OC(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCN(Cc3cccnc3)C[C@H]2C(=O)NC(C)(C)C)CCS1(=O)=O | {
"ESOL (logS)": -12.687214200000003,
"LogP": 2.3926000000000016,
"Molecular Weight": 643.8510000000002,
"QED": 0.33671671741708503
} | C33H49N5O6S | ['[8*]C(C)C', '[13*][C@@H]1[C@H]([15*])CCS1(=O)=O', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1CCN([5*])[C@H]([13*])C1', '[4*]C[8*]', '[16*]c1cccnc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1[C@H]([15*])CCS1(=O)=O', ['3', '15']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N1CCN([5*])[C@H]([... |
COc1ccc(C=Cc2ccc3c(c2)OCCO3)cc1O | {
"ESOL (logS)": -5.5984402000000015,
"LogP": 3.3424000000000027,
"Molecular Weight": 284.311,
"QED": 0.8781310561066432
} | C17H16O4 | ['[3*]OC', '[7*]=Cc1ccc([16*])c(O)c1', '[7*]=Cc1ccc2c(c1)OCCO2'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c(O)c1', ['3', '16']], ['[7*]=Cc1ccc([16*])c(O)c1', '[7*]=Cc1ccc2c(c1)OCCO2', ['7', '7']]] |
O=C(Nc1ccc2nc(C(F)(F)F)[nH]c2c1)c1ccc(F)cc1 | {
"ESOL (logS)": -5.5631968,
"LogP": 3.9731000000000005,
"Molecular Weight": 323.24899999999997,
"QED": 0.7011023292883987
} | C15H9F4N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2[nH]1', '[8*]C(F)(F)F', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1nc2ccc([16*])cc2[nH]1', ['8', '14']]] |
CC(CNS(=O)(=O)c1ccccc1)N1CCOCC1 | {
"ESOL (logS)": -5.4050902,
"LogP": 0.6856,
"Molecular Weight": 284.3810000000001,
"QED": 0.8639073823442893
} | C13H20N2O3S | ['[4*]CC([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', '[5*]N1CCOCC1'] | [['[4*]CC([4*])C', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
Cn1cc(CCNC(=O)COc2ccccn2)c2cc(Cl)ccc21 | {
"ESOL (logS)": -7.9492188,
"LogP": 2.9644000000000004,
"Molecular Weight": 343.814,
"QED": 0.7482931452681605
} | C18H18ClN3O2 | ['[16*]c1cn(C)c2ccc(Cl)cc12', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccccn1', ['3', '14']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cn(C)c2ccc(Cl)cc12', ['8', '16']]] |
C[C@H](O)Cn1cc(-c2cn3ncc(C(N)=O)c(N[C@H]4CN(c5ncc(C#N)cn5)C[C@H]4C)c3n2)cn1 | {
"ESOL (logS)": -7.475391000000001,
"LogP": 0.6709799999999999,
"Molecular Weight": 487.52800000000025,
"QED": 0.3356729258881618
} | C23H25N11O2 | ['[8*]C[C@H](C)O', '[9*]n1cc([16*])cn1', '[14*]c1cn2ncc([16*])c([16*])c2n1', '[6*]C(N)=O', '[5*]N[5*]', '[5*]N1C[C@@H](C)[C@@H]([15*])C1', '[14*]c1ncc(C#N)cn1'] | [['[5*]N1C[C@@H](C)[C@@H]([15*])C1', '[14*]c1ncc(C#N)cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cn2ncc([16*])c([16*])c2n1', ['5', '16']], ['[5*]N[5*]', '[5*]N1C[C@@H](C)[C@@H]([15*])C1', ['5', '15']], ['[6*]C(N)=O', '[14*]c1cn2ncc([16*])c([16*])c2n1', ['6', '16']], ['[8*]C[C@H](C)O', '[9*]n1cc([16*])cn1', ['8', '9']], [... |
CC(=O)N[C@H]1CSC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC1=O | {
"ESOL (logS)": -6.899200200000006,
"LogP": -2.434199999999992,
"Molecular Weight": 622.7010000000002,
"QED": 0.1522250097509319
} | C27H38N6O9S | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]([15*])CSC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[8*]CC(C)C', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[8*]CC(N)=O', '[8*]CO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]([15*])CSC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', ['5', '15']], ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]([15*])CSC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=... |
Cc1ccc2c(c1)N(CCC(=O)NCCc1ccccc1)C(=O)CO2 | {
"ESOL (logS)": -7.6698580000000005,
"LogP": 2.4694200000000004,
"Molecular Weight": 338.4070000000001,
"QED": 0.8801745348044683
} | C20H22N2O3 | ['[1*]C(=O)CCN1C(=O)COc2ccc(C)cc21', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCN1C(=O)COc2ccc(C)cc21', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cn1cccc1CNc1ccn(-c2ncccc2Cl)n1 | {
"ESOL (logS)": -5.996993800000001,
"LogP": 2.8713000000000006,
"Molecular Weight": 287.7540000000001,
"QED": 0.8025361269865501
} | C14H14ClN5 | ['[14*]c1cccn1C', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cccn1C', ['8', '14']], ['[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', ['9', '14']]] |
CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)C2CCc3ccc(C#N)cc3C2)CC1 | {
"ESOL (logS)": -9.710116200000003,
"LogP": 4.379680000000003,
"Molecular Weight": 484.01900000000035,
"QED": 0.6619631696701368
} | C26H31ClFN5O | ['[5*]N1CCN(C)CC1', '[4*]CCC[4*]', '[5*]N([5*])[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', '[15*]C1CCc2ccc(C#N)cc2C1'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CCc2ccc(C#N)cc2C1', ['5', '15']]] |
CN1CCN(c2nc(Nc3ccccc3)nc(Nc3ccc(Nc4ccnc5cc(Cl)ccc45)cc3)n2)CC1 | {
"ESOL (logS)": -11.379119800000002,
"LogP": 6.055800000000005,
"Molecular Weight": 538.0590000000001,
"QED": 0.22895635788686025
} | C29H28ClN9 | ['[5*]N1CCN(C)CC1', '[14*]c1nc([14*])nc([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[5*]N1CCN(C)CC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', [... |
COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(CO)cc3OC)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O | {
"ESOL (logS)": -8.714518400000001,
"LogP": 0.3446999999999994,
"Molecular Weight": 492.4770000000002,
"QED": 0.24220102732003357
} | C24H28O11 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]CO', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1'... |
O=C(c1cnc2ccccc2n1)N1CCC(Oc2cccnn2)CC1 | {
"ESOL (logS)": -5.0684173999999995,
"LogP": 2.1033999999999997,
"Molecular Weight": 335.3670000000001,
"QED": 0.7290119956915981
} | C18H17N5O2 | ['[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1cccnn1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1cccnn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', ['6', '14']]] |
CCN(CC)C(=O)CN(C)C(=O)c1ccc(-n2ccnn2)cc1 | {
"ESOL (logS)": -6.666188399999999,
"LogP": 1.2076999999999993,
"Molecular Weight": 315.377,
"QED": 0.803067600367719
} | C16H21N5O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ccnn1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1ccnn1', '[16*]c1ccc([16... |
O=C(c1ccccc1Cl)N(C(=O)c1ccccc1Cl)c1nccc(-c2cccs2)n1 | {
"ESOL (logS)": -9.066328600000002,
"LogP": 5.999100000000004,
"Molecular Weight": 454.33800000000014,
"QED": 0.35509722494337265
} | C22H13Cl2N3O2S | ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl', '[14*]c1ccnc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[14*]c1ccnc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
CN(Cc1cc(-c2ccccn2)no1)Cc1cccc2nonc12 | {
"ESOL (logS)": -6.900332000000001,
"LogP": 2.9048000000000016,
"Molecular Weight": 321.34000000000003,
"QED": 0.5587370617013728
} | C17H15N5O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[14*]c1ccccn1', '[4*]C[8*]', '[16*]c1cccc2nonc12'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc2nonc12', ['8', '16']], ['[14*]c1cc([14*])on1', '[14*]c1ccccn1', ['14', '14']]] |
O=C(CCCC(=O)c1ccc(F)cc1)NCC1CCCO1 | {
"ESOL (logS)": -8.1332526,
"LogP": 2.4739000000000004,
"Molecular Weight": 293.3380000000001,
"QED": 0.7857556521556783
} | C16H20FNO3 | ['[1*]C(=O)CCCC([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)CCCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCCC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CCc1cc(C(=O)OC)nc(N2CCCC(C)C2)n1 | {
"ESOL (logS)": -4.661711199999999,
"LogP": 2.0619,
"Molecular Weight": 263.3409999999999,
"QED": 0.7812865995668541
} | C14H21N3O2 | ['[8*]CC', '[14*]c1cc([14*])nc([14*])n1', '[1*]C([6*])=O', '[3*]OC', '[5*]N1CCCC(C)C1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CCCC(C)C1', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])nc([14*])n1', ['6', '14']], ['[8*]CC', '[14*]c1cc([14*])nc([14*])n1', ['8', '14']]] |
O=C(c1ccc2[nH]cnc2c1)N1CCn2c(nnc2C(F)(F)F)C1 | {
"ESOL (logS)": -3.4213134,
"LogP": 1.8292,
"Molecular Weight": 336.277,
"QED": 0.7351716043009707
} | C14H11F3N6O | ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', '[5*]N1CCn2c([14*])nnc2C1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCn2c([14*])nnc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', ['6', '16']], ['[8*]C(F)(F)F', '[5*]N1CCn2c([14*])nnc2C1', ['8', '14']]] |
CC(C)C(C#N)CC(=O)N(C)CCc1ccncc1 | {
"ESOL (logS)": -7.1190679999999995,
"LogP": 2.2683800000000005,
"Molecular Weight": 259.35299999999995,
"QED": 0.7871000784386228
} | C15H21N3O | ['[1*]C(=O)CC(C#N)C(C)C', '[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)CC(C#N)C(C)C', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(Cc5ccncc5)CC4)ncn3)c2c1 | {
"ESOL (logS)": -8.635382600000002,
"LogP": 3.524300000000002,
"Molecular Weight": 429.52800000000013,
"QED": 0.5020054829564836
} | C24H27N7O | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1n[nH]c2ccc([16*])cc12', '[14*]c1cc([14*])ncn1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1n[nH]c2ccc([16*])cc12', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[14*]c1n[nH]c2ccc([16*])cc12', '[14*]c1cc([14*])ncn1', ['14', ... |
CCCn1nc(C)c(CN(CCN(C)C)Cc2ccccn2)c1C | {
"ESOL (logS)": -10.0201566,
"LogP": 2.8687400000000007,
"Molecular Weight": 329.492,
"QED": 0.7088064534863537
} | C19H31N5 | ['[8*]CCC', '[9*]n1nc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N(C)C', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[8*]CCC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8... |
O=C(O)CC(c1ccc(Cl)cc1)N(Cc1ccc(OCCN2C(=O)CCC2=O)c(Cl)c1)CC1CC1 | {
"ESOL (logS)": -14.662431000000005,
"LogP": 4.949200000000005,
"Molecular Weight": 519.4250000000003,
"QED": 0.3996943266037143
} | C26H28Cl2N2O5 | ['[4*]C([8*])CC(=O)O', '[16*]c1ccc(Cl)cc1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]CC[8*]', '[10*]N1C(=O)CCC1=O', '[4*]C[8*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]C([8*])CC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[10*]N1C(=O)CCC1=O', ['8', '10']], ['[4*]C[8*]', '[15*]C1CC... |
O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc(O)c21 | {
"ESOL (logS)": -4.208273200000001,
"LogP": -0.3114000000000003,
"Molecular Weight": 450.39600000000013,
"QED": 0.30288889028684546
} | C21H22O11 | ['[13*][C@@H]1CC(=O)c2c(O)cc([16*])cc2O1', '[16*]c1ccc(O)c(O)c1', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1CC(=O)c2c(O)cc([16*])cc2O1', ['3', '16']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['8', '13']], ['[13*][C@@H]1CC(=O)c2c(O)cc([16*])cc2O1', '[16*]c1ccc(O)c(O)c1', ['13', '16']]] |
CCC(C(=O)N1CCN(c2nccn2CC)CC1)c1ccccc1 | {
"ESOL (logS)": -7.0295548000000005,
"LogP": 2.745400000000001,
"Molecular Weight": 326.444,
"QED": 0.8482361210948994
} | C19H26N4O | ['[1*]C(=O)C([8*])CC', '[5*]N1CCN([5*])CC1', '[9*]n1ccnc1[14*]', '[8*]CC', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])CC', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1ccnc1[14*]', ['5', '14']], ['[8*]CC', '[9*]n1ccnc1[14*]', ['8', '9']], ['[1*]C(=O)C([8*])CC', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)C(C)NC(=O)NC(C)C(=O)OC | {
"ESOL (logS)": -3.4052812,
"LogP": -0.5913999999999993,
"Molecular Weight": 232.236,
"QED": 0.6316624227340577
} | C9H16N2O5 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]OC'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']]] |
CNC(=O)Cc1ccc(NC(=O)c2ccc3ccccc3n2)cc1 | {
"ESOL (logS)": -6.1986848000000005,
"LogP": 2.7756000000000007,
"Molecular Weight": 319.36400000000003,
"QED": 0.7765842815972737
} | C19H17N3O2 | ['[5*]NC', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1'] | [['[1*]C(=O)C[8*]', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc2ccccc2n1', ['6', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(-c2coc3cc(O)c(OC)c(OC)c3c2=O)cc1 | {
"ESOL (logS)": -6.384166000000001,
"LogP": 3.1914000000000016,
"Molecular Weight": 328.32000000000005,
"QED": 0.792282696137802
} | C18H16O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[16*]c1c(O)cc2occ([16*])c(=O)c2c1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1c(O)cc2occ([16*])c(=O)c2c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1c(O)cc2occ([16*])c(=O)c2c1[16*]', ['3', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1c(O)cc2occ([16*])c(=O)c2c1[16*]', ['16', '16']]] |
Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)NCc2ccco2)cc1 | {
"ESOL (logS)": -6.999196800000001,
"LogP": 2.4476200000000006,
"Molecular Weight": 362.4510000000001,
"QED": 0.88595430457348
} | C18H22N2O4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1cccc(CC(=O)Nc2nnc(CC(C)C)s2)c1 | {
"ESOL (logS)": -7.621130600000001,
"LogP": 2.926400000000001,
"Molecular Weight": 305.403,
"QED": 0.890961450132777
} | C15H19N3O2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]CC(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1noc(C)c1-c1nccc(N(C)C)n1 | {
"ESOL (logS)": -3.4863091999999996,
"LogP": 1.8144399999999996,
"Molecular Weight": 218.26000000000002,
"QED": 0.7690848166893266
} | C11H14N4O | ['[16*]c1c(C)noc1C', '[14*]c1ccnc([14*])n1', '[5*]N(C)C'] | [['[5*]N(C)C', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1c(C)noc1C', ['14', '16']]] |
Cc1cccc2c1NC(c1ccc(Cl)cc1Cl)NC2=O | {
"ESOL (logS)": -4.838745600000002,
"LogP": 4.155920000000002,
"Molecular Weight": 307.18,
"QED": 0.830500795903933
} | C15H12Cl2N2O | ['[13*]C1NC(=O)c2cccc(C)c2N1', '[16*]c1ccc(Cl)cc1Cl'] | [['[13*]C1NC(=O)c2cccc(C)c2N1', '[16*]c1ccc(Cl)cc1Cl', ['13', '16']]] |
NC1(c2ccc(-n3c(-c4cccnc4)nc4ccc(-c5ccccc5)nc43)cc2)CCC1 | {
"ESOL (logS)": -8.449661200000003,
"LogP": 5.487400000000003,
"Molecular Weight": 417.51600000000025,
"QED": 0.41989030661475446
} | C27H23N5 | ['[15*]C1(N)CCC1', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nc2ccc([14*])nc21', '[16*]c1cccnc1', '[16*]c1ccccc1'] | [['[9*]n1c([14*])nc2ccc([14*])nc21', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1c([14*])nc2ccc([14*])nc21', '[16*]c1cccnc1', ['14', '16']], ['[9*]n1c([14*])nc2ccc([14*])nc21', '[16*]c1ccccc1', ['14', '16']], ['[15*]C1(N)CCC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(N2CCOCC2)n1 | {
"ESOL (logS)": -5.244202600000001,
"LogP": 1.5715,
"Molecular Weight": 330.3480000000001,
"QED": 0.6641150884349877
} | C15H18N6O3 | ['[5*]N([5*])C', '[16*]c1ccccc1', '[14*]c1nc([14*])c([N+](=O)[O-])c(N)n1', '[5*]N1CCOCC1'] | [['[5*]N([5*])C', '[14*]c1nc([14*])c([N+](=O)[O-])c(N)n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])c([N+](=O)[O-])c(N)n1', ['5', '14']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']]] |
c1cc(CN2CCC3(CCOCC3COCC3CC3)CC2)co1 | {
"ESOL (logS)": -8.091246000000002,
"LogP": 3.324900000000002,
"Molecular Weight": 319.44500000000005,
"QED": 0.8054787858584657
} | C19H29NO3 | ['[16*]c1ccoc1', '[4*]C[8*]', '[5*]N1CCC2(CCOCC2[15*])CC1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCC2(CCOCC2[15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC2(CCOCC2[15*])CC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | {
"ESOL (logS)": -13.399428200000008,
"LogP": -1.9118999999999844,
"Molecular Weight": 1072.2459999999999,
"QED": 0.0848699033775994
} | C50H89NO23 | ['[8*]CC', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O', '[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', '[3*]OC', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([... | [['[3*]OC', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', ['3', '4']], ['[3*]OC', '[13*][C@H]1OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1C[C@]([15*])(C)[C@@H]([15*])[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13... |
CCCOc1ccc(CNC(=O)Nc2ccccn2)cc1 | {
"ESOL (logS)": -7.7301744,
"LogP": 3.192100000000001,
"Molecular Weight": 285.347,
"QED": 0.8564024527946996
} | C16H19N3O2 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCCCCCCCCCCCCCCC[n+]1ccccc1.O.[Br-] | {
"ESOL (logS)": -15.0951192,
"LogP": 2.6347000000000005,
"Molecular Weight": 402.46099999999996,
"QED": 0.3194897560000715
} | C21H40BrNO | ['CCCCCCCCCCCCCCCC[n+]1ccccc1', 'O', '[Br-]'] | [] |
CCCCC/C=C/CCCCCCCCCC1(C(=O)OC)CO1 | {
"ESOL (logS)": -16.266685000000003,
"LogP": 5.575800000000005,
"Molecular Weight": 324.505,
"QED": 0.17085123662307578
} | C20H36O3 | ['[7*]=CCCCCC', '[7*]=CCCCCCCCCC[8*]', '[13*]C1([13*])CO1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[13*]C1([13*])CO1', ['6', '13']], ['[7*]=CCCCCC', '[7*]=CCCCCCCCCC[8*]', ['7', '7']], ['[7*]=CCCCCCCCCC[8*]', '[13*]C1([13*])CO1', ['8', '13']]] |
CCOc1ccc2nc(COC(=O)c3cccc([N+](=O)[O-])c3)c(C(C)=O)[n+]([O-])c2c1 | {
"ESOL (logS)": -8.765355000000001,
"LogP": 2.734700000000001,
"Molecular Weight": 411.3700000000002,
"QED": 0.14455135130730884
} | C20H17N3O7 | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2[n+]([O-])c1[14*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2[n+]([O-])c1[14*]', ['3', '16']], ['[6*]C(C)=O', '[14*]c1nc2ccc([16*])cc2[n+]([O-])c1[14*]', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1', ['6'... |
C[N+]1(C)CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3.[Br-] | {
"ESOL (logS)": -2.882214200000001,
"LogP": -0.26669999999999994,
"Molecular Weight": 462.2960000000002,
"QED": 0.43004004457903433
} | C21H20BrNO6 | ['C[N+]1(C)CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3', '[Br-]'] | [] |
O=C1Nc2ccc(OC(F)(F)F)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 | {
"ESOL (logS)": -5.300948800000001,
"LogP": 4.318300000000002,
"Molecular Weight": 365.22900000000004,
"QED": 0.5957501988763424
} | C15H9F6NO3 | ['[16*]c1ccc2c(c1)[C@@](C#CC1CC1)(C(F)(F)F)OC(=O)N2', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[16*]c1ccc2c(c1)[C@@](C#CC1CC1)(C(F)(F)F)OC(=O)N2', ['3', '16']]] |
Clc1cc2sc(N3CCC(N4CCCCC4)CC3)nc2cn1 | {
"ESOL (logS)": -5.472352400000002,
"LogP": 3.799400000000002,
"Molecular Weight": 336.89200000000005,
"QED": 0.780761188032202
} | C16H21ClN4S | ['[14*]c1nc2cnc(Cl)cc2s1', '[5*]N1CCC([15*])CC1', '[5*]N1CCCCC1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1nc2cnc(Cl)cc2s1', ['5', '14']], ['[5*]N1CCCCC1', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.