smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COC(=O)c1ccc(C(=O)NCc2ccc(OC)cc2OC)nc1 | {
"ESOL (logS)": -7.00981,
"LogP": 1.8154000000000001,
"Molecular Weight": 330.34000000000003,
"QED": 0.8130802612813578
} | C17H18N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1... |
CC(C)(O)CCCC1(O)C(=O)c2ccccc2-c2nc3ccccc3nc21 | {
"ESOL (logS)": -6.8668568000000025,
"LogP": 3.621900000000003,
"Molecular Weight": 362.4290000000001,
"QED": 0.7405260276468844
} | C22H22N2O3 | ['CC(C)(O)CCCC1(O)C(=O)c2ccccc2-c2nc3ccccc3nc21'] | [] |
CC(C)c1ccc2ccn(CCCC#N)c(=O)c2c1 | {
"ESOL (logS)": -6.338933000000001,
"LogP": 3.4286800000000017,
"Molecular Weight": 254.3329999999999,
"QED": 0.784594424948636
} | C16H18N2O | ['[8*]C(C)C', '[9*]n1ccc2ccc([16*])cc2c1=O', '[8*]CCCC#N'] | [['[8*]CCCC#N', '[9*]n1ccc2ccc([16*])cc2c1=O', ['8', '9']], ['[8*]C(C)C', '[9*]n1ccc2ccc([16*])cc2c1=O', ['8', '16']]] |
O=[N+]([O-])c1cc(-n2ccnc2)cc2nc(O)c(O)nc12 | {
"ESOL (logS)": -3.0688766,
"LogP": 1.1348999999999998,
"Molecular Weight": 273.208,
"QED": 0.5287794156147865
} | C11H7N5O4 | ['[16*]c1cc([N+](=O)[O-])c2nc(O)c(O)nc2c1', '[9*]n1ccnc1'] | [['[9*]n1ccnc1', '[16*]c1cc([N+](=O)[O-])c2nc(O)c(O)nc2c1', ['9', '16']]] |
O=C(Nc1nc2ccc(F)cn2n1)c1cccc(N2CCCC2=O)c1 | {
"ESOL (logS)": -5.183771000000001,
"LogP": 2.2475000000000005,
"Molecular Weight": 339.33000000000015,
"QED": 0.7936164436716575
} | C17H14FN5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(F)cn2n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
Cc1cccc(CN2CCc3c(nc(N4CCCC4)[nH]c3=O)C2)n1 | {
"ESOL (logS)": -4.7096257999999995,
"LogP": 1.63182,
"Molecular Weight": 325.416,
"QED": 0.9290919641657936
} | C18H23N5O | ['[14*]c1cccc(C)n1', '[4*]C[8*]', '[5*]N1CCc2c(nc([14*])[nH]c2=O)C1', '[5*]N1CCCC1'] | [['[4*]C[8*]', '[5*]N1CCc2c(nc([14*])[nH]c2=O)C1', ['4', '5']], ['[5*]N1CCCC1', '[5*]N1CCc2c(nc([14*])[nH]c2=O)C1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']]] |
O=C(NCc1cccc(Cn2ccnc2)c1)c1sccc1C1CC1 | {
"ESOL (logS)": -8.436366600000001,
"LogP": 3.8003000000000027,
"Molecular Weight": 337.4480000000001,
"QED": 0.7435387403301298
} | C19H19N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1ccnc1', '[14*]c1sccc1[16*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[15*]C1CC1', '[14*]c1sccc1[16*]', ... |
NS(=O)(=O)c1cc(C(=O)NNC(=O)c2ccc3c(c2)OCO3)ccc1Cl | {
"ESOL (logS)": -4.430602200000001,
"LogP": 0.7908999999999996,
"Molecular Weight": 397.79600000000016,
"QED": 0.6547013580387064
} | C15H12ClN3O6S | ['[16*]c1ccc(Cl)c(S(N)(=O)=O)c1', '[6*]C(=O)NNC([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[6*]C(=O)NNC([6*])=O', '[16*]c1ccc(Cl)c(S(N)(=O)=O)c1', ['6', '16']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
Cc1cc(C(=O)NC2(c3nc(C)cs3)CCCC2)on1 | {
"ESOL (logS)": -5.327292400000001,
"LogP": 2.9472400000000016,
"Molecular Weight": 291.37600000000003,
"QED": 0.9437046201453917
} | C14H17N3O2S | ['[14*]c1cc(C)no1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[14*]c1nc(C)cs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)no1', ['6', '14']], ['[14*]c1nc(C)cs1', '[15*]C1([15*])CCCC1', ['14', '15']]] |
CNS(=O)(=O)c1ccc(NC(=O)CC(C)(C)c2ccccc2)cc1 | {
"ESOL (logS)": -7.9256954,
"LogP": 2.9011000000000013,
"Molecular Weight": 346.452,
"QED": 0.8443503929721177
} | C18H22N2O3S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)CC([8*])(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)CC([8*])(C)C', '[16*]c1ccccc1', ['8', '16']]] |
CC1=C[C@H]([C@H]2O[C@@H]3CCCN4[C@H]([C@@H]5C[C@H](C)C(=O)O5)CC[C@H]4[C@H]3[C@@H]2C)OC1=O | {
"ESOL (logS)": -4.886256400000001,
"LogP": 2.4562,
"Molecular Weight": 389.4920000000002,
"QED": 0.6762310653944612
} | C22H31NO5 | ['CC1=C[C@H]([C@H]2O[C@@H]3CCCN4[C@@H](CC[C@H]4[C@@H]4C[C@H](C)C(=O)O4)[C@H]3[C@@H]2C)OC1=O'] | [] |
Cc1cc(NC(=O)C2CCN(C(=O)c3c(F)cccc3F)CC2)no1 | {
"ESOL (logS)": -5.629725000000001,
"LogP": 2.7521200000000015,
"Molecular Weight": 349.3370000000001,
"QED": 0.9244882614558795
} | C17H17F2N3O3 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1c(F)cccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1c(F)cccc1F', ['6', '16']]] |
CN(Cc1coc2ccccc12)CC(O)CN1CCOCC1 | {
"ESOL (logS)": -6.752569,
"LogP": 1.5576999999999999,
"Molecular Weight": 304.3900000000001,
"QED": 0.8774663578818712
} | C17H24N2O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1coc2ccccc12', '[4*]CC(O)C[4*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1coc2ccccc12', ['8', '16']]] |
CCC/C(=C\Cl)C/C=C/CCC(=O)O | {
"ESOL (logS)": -8.5753786,
"LogP": 3.7203000000000017,
"Molecular Weight": 216.70799999999997,
"QED": 0.6589574979576247
} | C11H17ClO2 | ['[7*]=CC/C(=C/Cl)CCC', '[7*]=CCCC(=O)O'] | [['[7*]=CC/C(=C/Cl)CCC', '[7*]=CCCC(=O)O', ['7', '7']]] |
Cc1ccccc1C(=O)Nc1ccccn1 | {
"ESOL (logS)": -4.1026240000000005,
"LogP": 2.6423200000000007,
"Molecular Weight": 212.252,
"QED": 0.8310305534150517
} | C13H12N2O | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
CC(=O)OC[C@H]1O[C@@H](Oc2ccc(C=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O | {
"ESOL (logS)": -8.4443844,
"LogP": 0.9609999999999994,
"Molecular Weight": 452.4120000000003,
"QED": 0.31624843674790093
} | C21H24O11 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[16*]c1ccc(C=O)cc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[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]([15*])[C@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@... |
Fc1cccc(C(NCc2ncc[nH]2)c2ccccc2)c1 | {
"ESOL (logS)": -7.179910800000001,
"LogP": 3.4280000000000017,
"Molecular Weight": 281.33400000000006,
"QED": 0.7519664500712004
} | C17H16FN3 | ['[16*]c1cccc(F)c1', '[4*]C([8*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncc[nH]1', '[16*]c1ccccc1'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncc[nH]1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCCNCc1ccccc1 | {
"ESOL (logS)": -7.7923928,
"LogP": 2.5554000000000006,
"Molecular Weight": 349.43399999999997,
"QED": 0.6441063570940524
} | C21H23N3O2 | ['[10*]N1C(=O)[C@@H]2Cc3ccccc3CN2C1=O', '[4*]CCC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[10*]N1C(=O)[C@@H]2Cc3ccccc3CN2C1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(F)ccc1NC(=O)c1cc(C(C)C)on1 | {
"ESOL (logS)": -5.6257874,
"LogP": 3.4978200000000017,
"Molecular Weight": 262.284,
"QED": 0.920605568194772
} | C14H15FN2O2 | ['[16*]c1ccc(F)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])on1', ['8', '14']]] |
CC(C)C[C@H](Oc1cccc2c(C#N)cc(C(=O)O)n12)C(=O)NC(CC(=O)O)c1ccccc1 | {
"ESOL (logS)": -11.809612400000002,
"LogP": 3.6348800000000017,
"Molecular Weight": 463.4900000000001,
"QED": 0.41674290527467495
} | C25H25N3O6 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[3*]O[3*]', '[14*]c1cccc2c(C#N)cc([14*])n12', '[6*]C(=O)O', '[5*]N[5*]', '[4*]C([8*])CC(=O)O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc2c(C#N)cc([14*])n12', ['3', '14']], ['[4*]C([8*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[14*]c1cccc2c(C#N)cc([14*])n12', ['6', '14']], ['[4*]C([8*])CC(=O)O', '[16*]... |
O=C(Nc1ccccc1Cc1nc(-c2ccco2)no1)C1CC1 | {
"ESOL (logS)": -7.121222000000001,
"LogP": 3.2689000000000012,
"Molecular Weight": 309.32500000000005,
"QED": 0.7819643981589688
} | C17H15N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccco1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1noc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
O=C(CCn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21)N1CCOCC1 | {
"ESOL (logS)": -8.349129800000004,
"LogP": 3.7345000000000024,
"Molecular Weight": 481.35400000000027,
"QED": 0.46780334699640685
} | C22H21BrN6O2 | ['[1*]C(=O)CC[8*]', '[9*]n1ncc2cc3c([14*])ncnc3cc21', '[5*]N[5*]', '[16*]c1cccc(Br)c1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N[5*]', '[9*]n1ncc2cc3c([14*])ncnc3cc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc2cc3c([14*])ncnc3cc21', ['8', '9']]] |
COc1ccc(/C=C/CN(C)Cc2cccc3cc[nH]c23)cc1F | {
"ESOL (logS)": -8.9035778,
"LogP": 4.460800000000003,
"Molecular Weight": 324.399,
"QED": 0.7248817453992268
} | C20H21FN2O | ['[3*]OC', '[7*]=Cc1ccc([16*])c(F)c1', '[4*]CC=[7*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc2cc[nH]c12'] | [['[3*]OC', '[7*]=Cc1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC=[7*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[7*]=Cc1ccc([16*])c(F)c1', '[4*]CC=[7*]', ['7', '7']], ['[4*]C[8*]', '[16*]c1cccc2cc[nH]c12', ['8', '16']]] |
CC(=O)C(C)Sc1nccc(C(F)(F)F)n1 | {
"ESOL (logS)": -4.963469,
"LogP": 2.5650000000000004,
"Molecular Weight": 250.24499999999998,
"QED": 0.610490808125934
} | C9H9F3N2OS | ['[4*]C(C)C(C)=O', '[11*]S[11*]', '[14*]c1ccnc([14*])n1', '[8*]C(F)(F)F'] | [['[4*]C(C)C(C)=O', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ccnc([14*])n1', ['11', '14']]] |
COCCN(Cc1ccco1)C(=O)c1cc(-c2csc(C)n2)c[nH]1 | {
"ESOL (logS)": -8.8625334,
"LogP": 3.3284200000000013,
"Molecular Weight": 345.42400000000004,
"QED": 0.7128630712851352
} | C17H19N3O3S | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', '[14*]c1csc(C)n1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c[nH]1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[14*]c1csc(C)n1', '[14*]c1cc([16*]... |
Nc1ccc2c(c1)N(C(=O)c1cccnc1)CCC2 | {
"ESOL (logS)": -3.308275,
"LogP": 2.2568,
"Molecular Weight": 253.30499999999998,
"QED": 0.7929321650453712
} | C15H15N3O | ['[5*]N1CCCc2ccc(N)cc21', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCCc2ccc(N)cc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
Cc1ccc(CCC(=O)N2CCC[C@@H](N3CCOCC3)C2)cc1 | {
"ESOL (logS)": -5.9819756,
"LogP": 2.25082,
"Molecular Weight": 316.44500000000005,
"QED": 0.8539985851740882
} | C19H28N2O2 | ['[16*]c1ccc(C)cc1', '[1*]C(=O)CC[8*]', '[5*]N1CCC[C@@H]([15*])C1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC[C@@H]([15*])C1', ['1', '5']], ['[5*]N1CCOCC1', '[5*]N1CCC[C@@H]([15*])C1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
Cc1ccc(C)c(OCC(=O)N(C)CC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1 | {
"ESOL (logS)": -9.4792658,
"LogP": 4.451540000000004,
"Molecular Weight": 428.838,
"QED": 0.7390592829409939
} | C20H20ClF3N2O3 | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc... |
Cn1nc(C23CC4CC(CC(C4)C2)C3)cc1C1COC2(CCCCC2)O1 | {
"ESOL (logS)": -6.187168000000003,
"LogP": 4.636200000000004,
"Molecular Weight": 356.5100000000002,
"QED": 0.7746182839304022
} | C22H32N2O2 | ['[14*]c1cc([14*])n(C)n1', '[15*]C12CC3CC(CC(C3)C1)C2', '[13*]C1COC2(CCCCC2)O1'] | [['[13*]C1COC2(CCCCC2)O1', '[14*]c1cc([14*])n(C)n1', ['13', '14']], ['[14*]c1cc([14*])n(C)n1', '[15*]C12CC3CC(CC(C3)C1)C2', ['14', '15']]] |
CCN1CC2CC(NC(=O)c3nn(C)c4ccccc34)CC(C1)N2C | {
"ESOL (logS)": -4.7071458,
"LogP": 1.4699999999999993,
"Molecular Weight": 341.4590000000001,
"QED": 0.9185644770825857
} | C19H27N5O | ['[4*]CC', '[5*]N1CC2CC([15*])CC(C1)N2C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CC2CC([15*])CC(C1)N2C', ['4', '5']], ['[5*]N[5*]', '[5*]N1CC2CC([15*])CC(C1)N2C', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nn(C)c2ccccc12', ['6', '14']]] |
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -12.169261600000006,
"LogP": 7.359300000000008,
"Molecular Weight": 609.8230000000004,
"QED": 0.17797813760749298
} | C37H52FNO5 | ['[1*]C(C)=O', '[3*]O[3*]', '[7*]=C1[C@@H]([15*])C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C', '[1*]C(=O)C(=[7*])CCC=[7*]', '[7*]=C(C)C', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=[7*])CCC=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[7*]=C1[C@@H]([15*])C[C@@]2(C)[C@H]1C[C@@H](O)[C@H]1[C@@]3(C)CC[C@@H](O)[C@@H](C)[C@@H]3CC[C@@]12C', ['3', '15']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[7*]=C1[C@@H]([15*])C[C@@]2(C)[C@H]1C[C@@H... |
CN(C(=O)COC(=O)c1cc(-c2ccc(Br)cc2)[nH]n1)C1CCCCC1 | {
"ESOL (logS)": -8.201776400000004,
"LogP": 3.7871000000000024,
"Molecular Weight": 420.3070000000002,
"QED": 0.7474189768103219
} | C19H22BrN3O3 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(Br)cc1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
N#CC1(NC(=O)c2ccnc(F)c2)CCC1 | {
"ESOL (logS)": -3.2951291999999994,
"LogP": 1.3967800000000001,
"Molecular Weight": 219.2189999999999,
"QED": 0.7643064164350702
} | C11H10FN3O | ['[15*]C1(C#N)CCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccnc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C#N)CCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccnc(F)c1', ['6', '16']]] |
CCCCCCC(=O)CC[C@]1(C)C2Cc3ccc(OC)cc3[C@@]1(C)CCN2C.Cc1ccc(S(=O)(=O)O)cc1 | {
"ESOL (logS)": -14.574258000000007,
"LogP": 6.780820000000007,
"Molecular Weight": 557.7970000000004,
"QED": 0.2560460921218773
} | C32H47NO5S | ['[8*]CCC(=O)CCCCCC', '[15*][C@]1(C)C2Cc3ccc([16*])cc3[C@@]1(C)CCN2C', '[3*]OC', 'Cc1ccc(S(=O)(=O)O)cc1'] | [['[3*]OC', '[15*][C@]1(C)C2Cc3ccc([16*])cc3[C@@]1(C)CCN2C', ['3', '16']], ['[8*]CCC(=O)CCCCCC', '[15*][C@]1(C)C2Cc3ccc([16*])cc3[C@@]1(C)CCN2C', ['8', '15']]] |
CCOc1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2 | {
"ESOL (logS)": -5.202592000000002,
"LogP": 3.332480000000001,
"Molecular Weight": 383.40800000000024,
"QED": 0.8162295408351423
} | C19H21N5O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2', ['3', '16']]] |
Cc1ccc(-c2nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(-c3ccc4c(c3C)CCCO4)c2C)cc1C | {
"ESOL (logS)": -10.784173000000006,
"LogP": 7.223500000000008,
"Molecular Weight": 487.6400000000004,
"QED": 0.4112807751794265
} | C31H37NO4 | ['[16*]c1ccc(C)c(C)c1', '[14*]c1nc(C)c([16*])c([16*])c1C', '[4*][C@@H]([8*])C(=O)O', '[3*]O[3*]', '[4*]C(C)(C)C', '[16*]c1ccc2c(c1C)CCCO2'] | [['[3*]O[3*]', '[4*][C@@H]([8*])C(=O)O', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*][C@@H]([8*])C(=O)O', '[14*]c1nc(C)c([16*])c([16*])c1C', ['8', '16']], ['[14*]c1nc(C)c([16*])c([16*])c1C', '[16*]c1ccc(C)c(C)c1', ['14', '16']], ['[14*]c1nc(C)c([16*])c([16*])c1C', '[16*]c1ccc2c(c1C)CCCO2', ['16', '16'... |
CCS(=O)(=O)N1CCCC(c2cc(-c3ccc(F)cc3)n[nH]2)C1 | {
"ESOL (logS)": -6.357291,
"LogP": 2.7449000000000003,
"Molecular Weight": 337.42,
"QED": 0.9327553432761125
} | C16H20FN3O2S | ['[12*]S(=O)(=O)CC', '[5*]N1CCCC([15*])C1', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[14*]c1cc([14*])[nH]n1', '[5*]N1CCCC([15*])C1', ['14', '15']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC(C)N1C(=O)c2ccccc2NC12C(=O)Nc1ccccc12 | {
"ESOL (logS)": -3.8993026000000004,
"LogP": 2.7678000000000003,
"Molecular Weight": 307.353,
"QED": 0.8513881170430831
} | C18H17N3O2 | ['[8*]C(C)C', '[10*]N1C(=O)c2ccccc2NC12C(=O)Nc1ccccc12'] | [['[8*]C(C)C', '[10*]N1C(=O)c2ccccc2NC12C(=O)Nc1ccccc12', ['8', '10']]] |
O=C(O)c1cc(C(F)(F)F)ccc1C(=O)Nc1ccc2c(n1)CCCC2 | {
"ESOL (logS)": -6.464513600000002,
"LogP": 3.929700000000002,
"Molecular Weight": 364.3230000000002,
"QED": 0.8649231934948312
} | C18H15F3N2O3 | ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc2c(n1)CCCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc2c(n1)CCCC2', ['5', '14']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CC(C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)O | {
"ESOL (logS)": -38.96343130000004,
"LogP": -8.132449999999933,
"Molecular Weight": 1451.7540000000001,
"QED": 0.015276797096071024
} | C60H114N28O14 | ['[4*][C@H](C(=O)O)C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@... | [['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4... |
CCc1ccc(CN(C)C(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1 | {
"ESOL (logS)": -5.8387462,
"LogP": 1.7049999999999998,
"Molecular Weight": 359.4510000000001,
"QED": 0.820503198832837
} | C18H21N3O3S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C1=CC=CN2CCS(=O)(=O)N=C12'] | [['[1*]C(=O)C1=CC=CN2CCS(=O)(=O)N=C12', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC1(C(=O)OCC(=O)Nc2ccccc2C#N)CC1(Cl)Cl | {
"ESOL (logS)": -6.151479800000001,
"LogP": 2.6238800000000007,
"Molecular Weight": 327.16700000000003,
"QED": 0.6809436193210132
} | C14H12Cl2N2O3 | ['[15*]C1(C)CC1(Cl)Cl', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1C#N'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1(C)CC1(Cl)Cl', ['6', '15']]] |
CC(O)CN(C)C(=O)Nc1ccccc1C(F)(F)F | {
"ESOL (logS)": -5.1152366,
"LogP": 2.549900000000001,
"Molecular Weight": 276.258,
"QED": 0.8910535280451765
} | C12H15F3N2O2 | ['[4*]CC(C)O', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)O', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COCc1nc2cc(-c3cccc4ccnn34)ccc2o1 | {
"ESOL (logS)": -5.533660800000002,
"LogP": 3.2889000000000017,
"Molecular Weight": 279.2990000000001,
"QED": 0.5771782036674181
} | C16H13N3O2 | ['[3*]OC', '[4*]C[8*]', '[14*]c1nc2cc([16*])ccc2o1', '[14*]c1cccc2ccnn12'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1nc2cc([16*])ccc2o1', ['8', '14']], ['[14*]c1cccc2ccnn12', '[14*]c1nc2cc([16*])ccc2o1', ['14', '16']]] |
Nc1ncnn2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc(C#CC3CC3)c12 | {
"ESOL (logS)": -2.0891428000000007,
"LogP": -0.7729999999999999,
"Molecular Weight": 330.34400000000016,
"QED": 0.5325118181323137
} | C16H18N4O4 | ['[14*]c1cc(C#CC2CC2)c2c(N)ncnn12', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[14*]c1cc(C#CC2CC2)c2c(N)ncnn12', ['13', '14']]] |
CCCOc1ccc(NC(=O)c2ccccn2)cc1Cl | {
"ESOL (logS)": -7.457593000000001,
"LogP": 3.7761000000000022,
"Molecular Weight": 290.75,
"QED": 0.911594055492164
} | C15H15ClN2O2 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
N#Cc1ccc(C(=O)Nc2ccc(Cl)cc2N)cc1 | {
"ESOL (logS)": -4.593676800000001,
"LogP": 3.0461800000000006,
"Molecular Weight": 271.707,
"QED": 0.8240996366876299
} | C14H10ClN3O | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1N', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
CC(c1ccccc1OCCCN1CCCC1)N(c1ccc(C(=O)c2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -16.786826800000004,
"LogP": 7.392200000000007,
"Molecular Weight": 603.1840000000001,
"QED": 0.12489199136147283
} | C34H35ClN2O4S | ['[4*]C([8*])C', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCC1', '[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C([6*]... |
Cc1ncc(CNC(=O)c2cc(-c3ccc(N4CCN(C(C)C)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1 | {
"ESOL (logS)": -9.862429800000003,
"LogP": 3.531320000000002,
"Molecular Weight": 528.6610000000003,
"QED": 0.37740492397232295
} | C29H36N8O2 | ['[16*]c1cnc(C)[nH]c1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([16*])cc21', '[14*]c1ccc([16*])cn1', '[5*]N1CCN([5*])CC1', '[4*]C(C)C', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1ncc2c([16*])cc([16*])cc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2c([16*])cc([16*])cc21', ['8', '9'... |
COC(=O)CCCNc1ccc2c(c1)CCN2C(C)=O | {
"ESOL (logS)": -6.1585242000000004,
"LogP": 1.9606999999999997,
"Molecular Weight": 276.336,
"QED": 0.6595176189088607
} | C15H20N2O3 | ['[3*]OC', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', '[1*]C(C)=O'] | [['[1*]C(=O)CCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2cc([16*])ccc21', ['5', '16']]] |
COc1ccc2nc3cc(Cl)ccc3c(NC3CCN(CCc4ccc(C)cc4)CC3)c2c1 | {
"ESOL (logS)": -10.882904800000006,
"LogP": 6.477420000000006,
"Molecular Weight": 460.0210000000004,
"QED": 0.33478208832868234
} | C28H30ClN3O | ['[3*]OC', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]CC[8*]', '[16*]c1ccc(C)cc1'] | [['[3*]OC', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc3cc(Cl)ccc3c([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CC1(C)Oc2ccc(Br)cc2C(Oc2ccc(=O)[nH]n2)=C1O | {
"ESOL (logS)": -5.0178046,
"LogP": 3.0090000000000003,
"Molecular Weight": 365.18300000000005,
"QED": 0.8548605643868382
} | C15H13BrN2O4 | ['[3*]OC1=C(O)C(C)(C)Oc2ccc(Br)cc21', '[14*]c1ccc(=O)[nH]n1'] | [['[3*]OC1=C(O)C(C)(C)Oc2ccc(Br)cc21', '[14*]c1ccc(=O)[nH]n1', ['3', '14']]] |
COCCc1ncc(C(=O)Nc2ccc(OC)cc2)c(N)n1 | {
"ESOL (logS)": -6.576888799999999,
"LogP": 1.5085999999999997,
"Molecular Weight": 302.33400000000006,
"QED": 0.8387619612252182
} | C15H18N4O3 | ['[3*]OC', '[4*]CC[8*]', '[14*]c1ncc([16*])c(N)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1ncc([16*])c(N)n1', ['8', '14']]] |
CCC(NC(=O)c1ccc2[nH]nnc2c1)c1ccc(OC)cc1 | {
"ESOL (logS)": -6.862201400000001,
"LogP": 2.847600000000001,
"Molecular Weight": 310.357,
"QED": 0.7591583544321832
} | C17H18N4O2 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2[nH]nnc2c1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]nnc2c1', ['6', '16']], ['[4*]C([8*])CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCN(C(=O)CCNC(=O)c1cccc(OC)c1)C1CCCCC1 | {
"ESOL (logS)": -8.704821800000001,
"LogP": 2.9963000000000015,
"Molecular Weight": 332.4440000000002,
"QED": 0.834887663068146
} | C19H28N2O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]OC', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16... |
CC1CN(Cc2nc(=O)c3sccc3[nH]2)CC(c2ccccc2)O1 | {
"ESOL (logS)": -5.637261200000001,
"LogP": 2.946600000000002,
"Molecular Weight": 341.4360000000001,
"QED": 0.7956636025819768
} | C18H19N3O2S | ['[5*]N1CC([13*])OC(C)C1', '[4*]C[8*]', '[14*]c1nc(=O)c2sccc2[nH]1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CC([13*])OC(C)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(=O)c2sccc2[nH]1', ['8', '14']], ['[5*]N1CC([13*])OC(C)C1', '[16*]c1ccccc1', ['13', '16']]] |
CN(Cc1noc2c1CCCC2)C(=O)c1cc(=O)n(C)c(=O)n1C | {
"ESOL (logS)": -3.7991219999999997,
"LogP": 0.2230000000000001,
"Molecular Weight": 332.36,
"QED": 0.8020341213550487
} | C16H20N4O4 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1noc2c1CCCC2', '[1*]C([6*])=O', '[14*]c1cc(=O)n(C)c(=O)n1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(=O)n(C)c(=O)n1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1noc2c1CCCC2', ['8', '14']]] |
Cc1n[nH]c(C)c1CCC(=O)NC(C)Cc1ccccc1F | {
"ESOL (logS)": -7.689715400000001,
"LogP": 2.8456400000000013,
"Molecular Weight": 303.38100000000003,
"QED": 0.8618732742103414
} | C17H22FN3O | ['[16*]c1c(C)n[nH]c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C(C)C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)n[nH]c1C', ['8', '16']], ['[4*]C(C)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CN1CCN(S(=O)(=O)c2ccc(NC(=O)C(C)(C)C)cc2)CC1 | {
"ESOL (logS)": -4.8472572000000005,
"LogP": 1.6072999999999995,
"Molecular Weight": 339.4610000000001,
"QED": 0.9081850011246914
} | C16H25N3O3S | ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCN(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
CNC(=O)C12CCOC1CCN(S(=O)(=O)C1CC1)C2 | {
"ESOL (logS)": -3.3324158000000006,
"LogP": -0.2943999999999991,
"Molecular Weight": 288.3690000000001,
"QED": 0.773832286971303
} | C12H20N2O4S | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1CCC2OCCC2([15*])C1', '[12*]S(=O)(=O)C1CC1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[5*]N1CCC2OCCC2([15*])C1', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC2OCCC2([15*])C1', ['6', '15']]] |
Cc1ccsc1/C=N/NC(=O)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -5.566890800000001,
"LogP": 3.3017200000000013,
"Molecular Weight": 283.35600000000005,
"QED": 0.562117075165554
} | C15H13N3OS | ['[6*]C(=O)N/N=C/c1sccc1C', '[16*]c1c[nH]c2ccccc12'] | [['[6*]C(=O)N/N=C/c1sccc1C', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
CN(Cc1cnn(C)c1)C(=O)COc1cccc2cccnc12 | {
"ESOL (logS)": -6.3978044,
"LogP": 2.0057,
"Molecular Weight": 310.357,
"QED": 0.7230598053189462
} | C17H18N4O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cnn(C)c1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2cccnc12'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2cccnc12', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']]] |
CCCOc1c(Cl)cccc1NC(=O)NC1(C(N)=O)CCCC1 | {
"ESOL (logS)": -7.911394600000001,
"LogP": 3.048400000000001,
"Molecular Weight": 339.8230000000002,
"QED": 0.7431347003324736
} | C16H22ClN3O3 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[6*]C(N)=O'] | [['[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*]c1cccc(Cl)c1[16*]', ['3', '16']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[6*]C(N)=O', '[15*]C1([15*])CCCC1... |
O=C(CCC1CCCC1)N(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)CC1CCCCN1 | {
"ESOL (logS)": -16.954320400000004,
"LogP": 7.127000000000007,
"Molecular Weight": 537.7920000000003,
"QED": 0.2280962338254929
} | C36H47N3O | ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[13*]C1CCCCN1'] | [['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCCN1', ['8', '13']], ['[1*]C(=O)CC[8*]', '[15*]C1CCCC1', ['8', '15']],... |
CC(=O)N1CCC(CS(=O)(=O)N2CCC(CCc3c(C)noc3C)CC2)(N(O)C=O)CC1 | {
"ESOL (logS)": -9.091230600000003,
"LogP": 1.4945400000000009,
"Molecular Weight": 470.5920000000004,
"QED": 0.346705662968332
} | C21H34N4O6S | ['[1*]C(C)=O', '[5*]N1CCC([15*])(N(O)C=O)CC1', '[8*]CS([12*])(=O)=O', '[5*]N1CCC([15*])CC1', '[8*]CC[8*]', '[16*]c1c(C)noc1C'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])(N(O)C=O)CC1', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[5*]N1CCC([15*])(N(O)C=O)CC1', ['8', '15']], ['[8*]CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]CC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
Cc1ccc(CNC(=O)N(C)Cc2ccc3c(c2)OCCO3)cc1 | {
"ESOL (logS)": -6.517581800000002,
"LogP": 3.107820000000002,
"Molecular Weight": 326.39600000000013,
"QED": 0.9390952376858321
} | C19H22N2O3 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCCO2', ['8', '16']]] |
O=[N+]([O-])c1ccc2c(c1)nc(O)n2Cc1cc(Cl)ccc1O | {
"ESOL (logS)": -5.440326800000001,
"LogP": 3.057400000000001,
"Molecular Weight": 319.704,
"QED": 0.570370232127966
} | C14H10ClN3O4 | ['[9*]n1c(O)nc2cc([N+](=O)[O-])ccc21', '[8*]C[8*]', '[16*]c1cc(Cl)ccc1O'] | [['[8*]C[8*]', '[9*]n1c(O)nc2cc([N+](=O)[O-])ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cc(Cl)ccc1O', ['8', '16']]] |
CCOCCC(=O)Nc1cc2ccccc2cc1C(=O)OC | {
"ESOL (logS)": -7.702965400000001,
"LogP": 2.991500000000002,
"Molecular Weight": 301.3420000000001,
"QED": 0.6578033220841154
} | C17H19NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1cc2ccccc2cc1[16*]', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cc2ccccc2cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2cc1[16*]', ['6', '16']]] |
O=C(N/N=C/c1cc(Br)cs1)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -6.255149,
"LogP": 3.7558000000000007,
"Molecular Weight": 348.225,
"QED": 0.5496249868188539
} | C14H10BrN3OS | ['[6*]C(=O)N/N=C/c1cc(Br)cs1', '[16*]c1c[nH]c2ccccc12'] | [['[6*]C(=O)N/N=C/c1cc(Br)cs1', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
O=C(NCCC(F)(F)F)c1ccc(C#CCNS(=O)(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -8.1948294,
"LogP": 2.698800000000001,
"Molecular Weight": 410.4170000000001,
"QED": 0.7194404587291008
} | C19H17F3N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(F)(F)F', '[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]CC#Cc1ccc([16*])cc1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[1*]C([6*])=O', '[4*]CC#Cc1ccc([16*])cc1', ['6', '16']]] |
CNS(=O)(=O)c1cccc(C(=O)NCC2(N3CCCCC3)CCCCC2)c1 | {
"ESOL (logS)": -7.907407600000001,
"LogP": 2.513299999999999,
"Molecular Weight": 393.55300000000034,
"QED": 0.7784048179193354
} | C20H31N3O3S | ['[5*]NC', '[12*]S(=O)(=O)c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCCC1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N1CCCCC1', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[15*]C1([15*])CCCCC1', ['8', '15']]] |
Cc1ccc(C(=O)N2CC(c3nc(-c4ccccn4)no3)C2)cc1 | {
"ESOL (logS)": -5.404343000000001,
"LogP": 2.679620000000001,
"Molecular Weight": 320.3520000000001,
"QED": 0.7416871899905156
} | C18H16N4O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[14*]c1noc([14*])n1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[14*]c1noc([14*])n1', '[14*]c1ccccn1', ['14', '14']], ['[14*]c1noc([14*])n1', '[5*]N1CC([15*])C1', ['14', '15']]] |
O=C(C1CC1c1cccc(Br)c1)N1CCc2ccncc21 | {
"ESOL (logS)": -5.544235800000003,
"LogP": 3.536900000000002,
"Molecular Weight": 343.22400000000005,
"QED": 0.8357511933271882
} | C17H15BrN2O | ['[1*]C([6*])=O', '[15*]C1CC1[15*]', '[16*]c1cccc(Br)c1', '[5*]N1CCc2ccncc21'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccncc21', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1cccc(Br)c1', ['15', '16']]] |
C=CCc1c(C#Cc2ccc(CCC(=O)O)cc2)ccnc1Cl | {
"ESOL (logS)": -7.806644000000002,
"LogP": 3.8805000000000023,
"Molecular Weight": 325.79499999999996,
"QED": 0.515376893856887
} | C19H16ClNO2 | ['[8*]CC=C', '[16*]c1ccc(C#Cc2ccnc(Cl)c2[16*])cc1', '[8*]CCC(=O)O'] | [['[8*]CC=C', '[16*]c1ccc(C#Cc2ccnc(Cl)c2[16*])cc1', ['8', '16']], ['[8*]CCC(=O)O', '[16*]c1ccc(C#Cc2ccnc(Cl)c2[16*])cc1', ['8', '16']]] |
CC(C)(C)c1ccc(CCC(=O)N2CCC(C(N)=O)C2)cc1 | {
"ESOL (logS)": -5.894806600000001,
"LogP": 2.2505000000000006,
"Molecular Weight": 302.418,
"QED": 0.926894288520079
} | C18H26N2O2 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])C1', '[6*]C(N)=O'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])C1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', ['6', '15']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1oncc1C(=O)NCC(C)Oc1cccnc1 | {
"ESOL (logS)": -5.7563938,
"LogP": 1.5753199999999998,
"Molecular Weight": 261.281,
"QED": 0.8836618592167622
} | C13H15N3O3 | ['[16*]c1cnoc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnoc1C', ['6', '16']]] |
COc1ccccc1-c1cc(C(=O)c2cc(OC)c(OC)c(OC)c2)c(N)s1 | {
"ESOL (logS)": -9.654202600000001,
"LogP": 4.262700000000003,
"Molecular Weight": 399.46800000000013,
"QED": 0.5980653572616105
} | C21H21NO5S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1cc([16*])c(N)s1', '[6*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['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']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1cc([16*])c(N)s1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c... |
C=CCO[C@@H]1[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C=C2CCN3Cc4cc5c(cc4[C@H]1[C@@H]23)OCO5 | {
"ESOL (logS)": -12.309076000000006,
"LogP": 6.158700000000008,
"Molecular Weight": 483.72500000000036,
"QED": 0.3271414253620693
} | C28H41NO4Si | ['[4*]CC=C', '[3*]O[3*]', '[15*][C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1[15*])[C@H]23)OCO4', '[3*]O[Si](C(C)C)(C(C)C)C(C)C'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[15*][C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1[15*])[C@H]23)OCO4', ['3', '15']], ['[3*]O[Si](C(C)C)(C(C)C)C(C)C', '[15*][C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1[15*])[C@H]23)OCO4', ['3', '15']]] |
CC1CN(c2cc(=O)n(Cc3cccc(NC(=O)Nc4ccc(-c5ccccc5)cc4)c3)cn2)CC(C)N1 | {
"ESOL (logS)": -9.856677200000002,
"LogP": 4.789200000000003,
"Molecular Weight": 508.62600000000015,
"QED": 0.34844401844394496
} | C30H32N6O2 | ['[5*]N1CC(C)NC(C)C1', '[9*]n1cnc([14*])cc1=O', '[8*]C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC(C)NC(C)C1', '[9*]n1cnc([14*])cc1=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cnc([14*])cc1=O', ['8', '9']], ['[8*]C[8*]',... |
O=C(Cc1c[nH]c2ccccc12)Nc1nc(CCC2CCCC2)n[nH]1 | {
"ESOL (logS)": -8.2377474,
"LogP": 3.5900000000000016,
"Molecular Weight": 337.42700000000013,
"QED": 0.6422458881485488
} | C19H23N5O | ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', '[8*]CC[8*]', '[15*]C1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1n[nH]c([14*])n1', ['5', '14']], ['[8*]CC[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[15*]C1CCCC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CC(C)Oc1ccc(Nc2nc(=O)n(CC(C)(C)C(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F | {
"ESOL (logS)": -11.419727200000002,
"LogP": 3.887400000000002,
"Molecular Weight": 504.94600000000014,
"QED": 0.4539224739382709
} | C24H26ClFN4O5 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[9*]n1c([14*])nc(=O)n([9*])c1=O', '[8*]CC(C)(C)C(=O)O', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1c([14*])nc(=O)n([9*])c1=O', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[8*]CC(C)(C)C(=O)O', '[9*]n1c([14*])nc(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nc(=O)... |
COc1ccccc1C(NC(=O)NCc1nc(C)c(C)o1)C(C)(C)C | {
"ESOL (logS)": -7.734329800000003,
"LogP": 3.8866400000000025,
"Molecular Weight": 345.4430000000001,
"QED": 0.8618634311681093
} | C19H27N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc(C)c(C)o1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C([8*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc(C)c(C)o1', ['8', '14']], ['[4*]C([8*])C(C)(C)C', '[16*]c1ccccc1[16*]'... |
Cc1cc(Cl)ccc1NC(=O)c1ccc(C(N)=O)nc1 | {
"ESOL (logS)": -5.0348869999999994,
"LogP": 2.3946199999999997,
"Molecular Weight": 289.722,
"QED": 0.9095615410253675
} | C14H12ClN3O2 | ['[16*]c1ccc(Cl)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1C', ['5', '16']], ['[6*]C(N)=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
CC1=C2C(C[C@@H]1OC(=O)/C=C/c1ccc(F)cc1)[C@](C)(O)CC[C@H]1[C@H](C)C(=O)O[C@H]21 | {
"ESOL (logS)": -6.633780600000002,
"LogP": 3.8096000000000023,
"Molecular Weight": 414.47300000000024,
"QED": 0.4626276762161178
} | C24H27FO5 | ['[15*][C@H]1CC2C(=C1C)[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)O', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC2C(=C1C)[C@H]1OC(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)O', ['3', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(F)cc1', ['7', '7']]] |
O=C(Nc1ccc(N2CCN(Cc3cccnc3)CC2)nc1)C1CC1 | {
"ESOL (logS)": -6.588846400000001,
"LogP": 2.1473000000000004,
"Molecular Weight": 337.42700000000013,
"QED": 0.9057391909322939
} | C19H23N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccnc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cn1cc(C(C)(O)CNC(=O)Nc2ccnn2C2CCCCC2)cn1 | {
"ESOL (logS)": -6.449027000000001,
"LogP": 2.151,
"Molecular Weight": 346.43500000000023,
"QED": 0.7726217653175204
} | C17H26N6O2 | ['[16*]c1cnn(C)c1', '[4*]CC([8*])(C)O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[15*]C1CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[4*]CC([8*])(C)O', '[16*]c1cnn(C)c1', ['8', '16']], ['[9*]n1nccc1[14*]', '[15*]C1CCCCC1', ['9', '15']]] |
O=C(C1CC=CC1)N1Cc2ccnn2CC(COc2cccnc2)C1 | {
"ESOL (logS)": -6.0056192,
"LogP": 2.2817,
"Molecular Weight": 338.41100000000006,
"QED": 0.8026692158820923
} | C19H22N4O2 | ['[1*]C([6*])=O', '[15*]C1CC=CC1', '[5*]N1Cc2ccnn2CC([15*])C1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1Cc2ccnn2CC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CC1', ['6', '15']], ['[4*]C[8*]', '[5*]N1Cc2ccnn2CC([15*])C1', ['8', '15']]] |
CC(=O)N(C)CC(=O)NCCOc1cccc(Br)c1 | {
"ESOL (logS)": -6.9531148,
"LogP": 1.4224,
"Molecular Weight": 329.19399999999996,
"QED": 0.8033697647717216
} | C13H17BrN2O3 | ['[1*]C(C)=O', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Br)c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']]] |
CCc1nnc(-c2cc(NC(=O)C3CC3)c(C)s2)o1 | {
"ESOL (logS)": -6.024538400000001,
"LogP": 3.0174200000000013,
"Molecular Weight": 277.34899999999993,
"QED": 0.9323580103695078
} | C13H15N3O2S | ['[8*]CC', '[14*]c1nnc([14*])o1', '[14*]c1cc([16*])c(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c(C)s1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1cc([16*])c(C)s1', ['14', '14']]] |
Cc1ccccc1-c1nn(CN2CCCc3ccc(S(C)(=O)=O)cc32)c(=S)o1 | {
"ESOL (logS)": -7.431078300000002,
"LogP": 3.994810000000003,
"Molecular Weight": 415.5400000000001,
"QED": 0.6002785069826464
} | C20H21N3O3S2 | ['[16*]c1ccccc1C', '[9*]n1nc([14*])oc1=S', '[8*]CN1CCCc2ccc(S(C)(=O)=O)cc21'] | [['[8*]CN1CCCc2ccc(S(C)(=O)=O)cc21', '[9*]n1nc([14*])oc1=S', ['8', '9']], ['[9*]n1nc([14*])oc1=S', '[16*]c1ccccc1C', ['14', '16']]] |
C/C(=N\Nc1ccccc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O | {
"ESOL (logS)": -6.172887000000002,
"LogP": 3.164040000000002,
"Molecular Weight": 501.53900000000027,
"QED": 0.18086584927845403
} | C28H27N3O6 | ['C/C(=N\\Nc1ccccc1)C1=C(O)[C@H](N)[C@@H]2Cc3c(c(O)c4c(O)c(C)ccc4c3C)C(=O)[C@]2(O)C1=O'] | [] |
CC[C@@H](NC(=O)N[C@H]1CCN(C(C)C)C1=O)c1ccc(C)c(F)c1 | {
"ESOL (logS)": -7.178666200000001,
"LogP": 2.893720000000001,
"Molecular Weight": 335.42300000000006,
"QED": 0.8690279025731185
} | C18H26FN3O2 | ['[4*][C@@H]([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CC[C@H]([15*])C1=O', '[8*]C(C)C', '[16*]c1ccc(C)c(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1CC[C@H]([15*])C1=O', ['5', '15']], ['[8*]C(C)C', '[10*]N1CC[C@H]([15*])C1=O', ['8', '10']], ['[4*][C@@H]([8*])CC', '[16*]c1ccc(C)c(F)c1', ['8', '16']]] |
O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(OCc2ccccc2)cc1 | {
"ESOL (logS)": -8.3173016,
"LogP": 3.515900000000001,
"Molecular Weight": 368.4330000000001,
"QED": 0.5377338087321336
} | C21H24N2O4 | ['[6*]C(=O)NO', '[15*][C@H]1CCCC[C@@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)NO', '[15*][C@H]1CCCC[C@@H]1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@H]1CCCC[C@@H]1[15*]', ['6', '15']], ['[4*]C... |
COC(=O)c1ccc(C)c(N(C)S(=O)(=O)c2ccc(C)cc2)c1 | {
"ESOL (logS)": -6.439674000000002,
"LogP": 2.915140000000002,
"Molecular Weight": 333.40900000000005,
"QED": 0.807167489284609
} | C17H19NO4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
CC1CCN(C(=O)c2cn3cc(Cl)ccc3n2)CC1 | {
"ESOL (logS)": -3.905755000000001,
"LogP": 2.8598000000000017,
"Molecular Weight": 277.75500000000005,
"QED": 0.8037677758753221
} | C14H16ClN3O | ['[5*]N1CCC(C)CC1', '[1*]C([6*])=O', '[14*]c1cn2cc(Cl)ccc2n1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cn2cc(Cl)ccc2n1', ['6', '14']]] |
CCc1ccc(C(=O)NCCc2nnc3ccccn23)cc1 | {
"ESOL (logS)": -6.4614656,
"LogP": 2.2641999999999998,
"Molecular Weight": 294.358,
"QED": 0.7849924439659257
} | C17H18N4O | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nnc2ccccn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1nnc2ccccn12', ['8', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(/C=C/c1ccc(O)c(O)c1)NCc1ccccc1 | {
"ESOL (logS)": -5.602922,
"LogP": 2.4274000000000004,
"Molecular Weight": 269.3,
"QED": 0.5894906012836513
} | C16H15NO3 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)c(O)c1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)Nc3ccc([N+](=O)[O-])cc3)cc1)CC2 | {
"ESOL (logS)": -14.121800200000003,
"LogP": 6.109100000000005,
"Molecular Weight": 595.6560000000001,
"QED": 0.1487301428732989
} | C33H33N5O6 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', '[3*]OC', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['4', '5']], [... |
CNc1nc(C)cc(N2CCN(Cc3ccsc3)C(CCO)C2)n1 | {
"ESOL (logS)": -7.0761202,
"LogP": 1.96142,
"Molecular Weight": 347.4880000000001,
"QED": 0.8328228053271396
} | C17H25N5OS | ['[5*]NC', '[14*]c1cc(C)nc([14*])n1', '[5*]N1CCN([5*])C([13*])C1', '[4*]C[8*]', '[16*]c1ccsc1', '[8*]CCO'] | [['[4*]C[8*]', '[5*]N1CCN([5*])C([13*])C1', ['4', '5']], ['[5*]NC', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])C([13*])C1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[8*]CCO', '[5*]N1CCN([5*])C([13*])C1', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
COC(=O)c1ccc(C)c(NC(=O)c2ccc(S(C)=O)cc2)c1 | {
"ESOL (logS)": -6.270568200000001,
"LogP": 2.771320000000001,
"Molecular Weight": 331.39300000000003,
"QED": 0.8745241233439617
} | C17H17NO4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(S(C)=O)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(S(C)=O)cc1', ['6', '16']]] |
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