smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(Nc1ccc(Oc2ccccc2)nc1)C1CC1 | {
"ESOL (logS)": -6.142703800000001,
"LogP": 3.2224000000000013,
"Molecular Weight": 254.289,
"QED": 0.9109323658137316
} | C15H14N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
OCCC[N+]12CCC(C(O)(c3ccccc3)c3ccccc3)(CC1)CC2.[Br-] | {
"ESOL (logS)": -6.891940400000001,
"LogP": 0.30960000000000165,
"Molecular Weight": 432.4020000000002,
"QED": 0.6457096219155383
} | C23H30BrNO2 | ['[4*]CCCO', '[5*][N+]12CCC([15*])(CC1)CC2', '[8*]C([8*])([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[Br-]'] | [['[4*]CCCO', '[5*][N+]12CCC([15*])(CC1)CC2', ['4', '5']], ['[8*]C([8*])([8*])O', '[5*][N+]12CCC([15*])(CC1)CC2', ['8', '15']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1cccc(-c2cc(=O)c3ccccc3o2)c1N | {
"ESOL (logS)": -5.6418952,
"LogP": 3.440900000000001,
"Molecular Weight": 281.31100000000004,
"QED": 0.7467551719585166
} | C17H15NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1N', '[14*]c1cc(=O)c2ccccc2o1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1N', ['3', '16']], ['[14*]c1cc(=O)c2ccccc2o1', '[16*]c1cccc([16*])c1N', ['14', '16']]] |
O=C(c1ccc[nH]1)N(Cc1ccco1)C1CCCC1 | {
"ESOL (logS)": -6.214991200000002,
"LogP": 3.192700000000002,
"Molecular Weight": 258.321,
"QED": 0.9151431309783258
} | C15H18N2O2 | ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cc1ccccc1CNC(=O)Cn1cc(Cl)cn1 | {
"ESOL (logS)": -5.532745200000001,
"LogP": 2.16132,
"Molecular Weight": 263.728,
"QED": 0.9189345842463281
} | C13H14ClN3O | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cc(Cl)cn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cc(Cl)cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1.Cl | {
"ESOL (logS)": -9.108334200000002,
"LogP": 2.532200000000001,
"Molecular Weight": 497.91100000000023,
"QED": 0.457262900092742
} | C21H25ClFN5O6 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', '[16*]c1ccc([16*])c(F)c1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccc([N+](=O)[O-])o1', 'Cl'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[4*]C[8*]', '[10*]N1C[C@H]([13*])OC1=O', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccc([N+](=O)[O-])o1', ['8', '14']], ['[10*]N1C... |
CC(C)N1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1 | {
"ESOL (logS)": -8.755076000000004,
"LogP": 5.850700000000005,
"Molecular Weight": 397.92500000000007,
"QED": 0.5982907340979913
} | C23H25ClFN3 | ['[4*]C(C)C', '[5*]N1CC[C@@H]([15*])[C@H]([15*])C1', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(F)cc1'] | [['[4*]C(C)C', '[5*]N1CC[C@@H]([15*])[C@H]([15*])C1', ['4', '5']], ['[14*]c1cc([14*])[nH]n1', '[5*]N1CC[C@@H]([15*])[C@H]([15*])C1', ['14', '15']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(Cl)cc1', ['14', '16']], ['[5*]N1CC[C@@H]([15*])[C@H]([15*])C1', '[16*]c1ccc(F)cc1', ['15', '16']]] |
C[C@H](Nc1ncc(F)c(N2C(=O)OC[C@@H]2[C@@H](C)O)n1)c1ccc(OCC(F)(F)F)c(F)c1 | {
"ESOL (logS)": -9.544975000000003,
"LogP": 3.575000000000002,
"Molecular Weight": 462.3750000000001,
"QED": 0.6075483027101312
} | C19H19F5N4O4 | ['[4*][C@H]([8*])C', '[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', '[10*]N1C(=O)OC[C@@H]1[13*]', '[8*][C@@H](C)O', '[16*]c1ccc([16*])c(F)c1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[8*][C@@H](C)O', '[10*]N1C(=O)OC[C@@H]1[13*]', ['8', '13']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])c(F)c1', ['8', '... |
Cc1nc(C)c(CC(=O)N2CCCC2Cc2ccc(F)cc2)c(=O)[nH]1 | {
"ESOL (logS)": -6.1153776,
"LogP": 2.30204,
"Molecular Weight": 343.402,
"QED": 0.9262887230839482
} | C19H22FN3O2 | ['[16*]c1c(C)nc(C)[nH]c1=O', '[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC1[13*]', ['1', '5']], ['[8*]C[8*]', '[5*]N1CCCC1[13*]', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(=O)Nc1nc(-c2ccc(CCNC(=N)N)cc2)cs1.Cl | {
"ESOL (logS)": -6.5150805,
"LogP": 2.2158700000000002,
"Molecular Weight": 339.85200000000003,
"QED": 0.494932224967783
} | C14H18ClN5OS | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]NC(=N)N', 'Cl'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCS(=O)(=O)NCCCn1nc(-c2ccco2)ccc1=O | {
"ESOL (logS)": -7.0130516,
"LogP": 0.8326999999999996,
"Molecular Weight": 311.36300000000006,
"QED": 0.7644295608183338
} | C13H17N3O4S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1nc([14*])ccc1=O', '[14*]c1ccco1'] | [['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]CCC[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[14*]c1ccco1', ['14', '14']]] |
CCCCCCc1cnc(N)n1CCCc1ccccc1 | {
"ESOL (logS)": -10.664864000000001,
"LogP": 4.220900000000003,
"Molecular Weight": 285.43499999999995,
"QED": 0.700949585669725
} | C18H27N3 | ['[8*]CCCCCC', '[9*]n1c([14*])cnc1N', '[8*]CCC[8*]', '[16*]c1ccccc1'] | [['[8*]CCC[8*]', '[9*]n1c([14*])cnc1N', ['8', '9']], ['[8*]CCCCCC', '[9*]n1c([14*])cnc1N', ['8', '14']], ['[8*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN(CC#CCN1CCCC1)C(=O)CCC(=O)NCCN | {
"ESOL (logS)": -6.070706800000002,
"LogP": -0.6008999999999973,
"Molecular Weight": 294.39900000000006,
"QED": 0.6146370134987201
} | C15H26N4O2 | ['[5*]N([5*])C', '[4*]CC#CC[4*]', '[5*]N1CCCC1', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]CCN'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC#CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[4*]CCN', '[5*]N[5*]', ['4', '5']]] |
CC(=O)N1CCCN(C(=O)C(C)Oc2cccc(C#N)c2)CC1 | {
"ESOL (logS)": -4.637332,
"LogP": 1.406379999999999,
"Molecular Weight": 315.3730000000001,
"QED": 0.84503655515589
} | C17H21N3O3 | ['[1*]C(C)=O', '[5*]N1CCCN([5*])CC1', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C(C)=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C#N)c1', ['3', '16']]] |
Cc1csc(C(C#N)C(=O)c2sc(-c3ccsc3)nc2C)n1 | {
"ESOL (logS)": -7.274001400000002,
"LogP": 4.435020000000002,
"Molecular Weight": 345.47400000000005,
"QED": 0.655866063326135
} | C15H11N3OS3 | ['[14*]c1nc(C)cs1', '[6*]C(=O)C([8*])C#N', '[14*]c1nc(C)c([14*])s1', '[16*]c1ccsc1'] | [['[6*]C(=O)C([8*])C#N', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[6*]C(=O)C([8*])C#N', '[14*]c1nc(C)cs1', ['8', '14']], ['[14*]c1nc(C)c([14*])s1', '[16*]c1ccsc1', ['14', '16']]] |
CCS(=O)(=O)NC1CCCN(c2ncnc3c2cnn3C)C1 | {
"ESOL (logS)": -4.454324,
"LogP": 0.27140000000000053,
"Molecular Weight": 324.41,
"QED": 0.8676851637292143
} | C13H20N6O2S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[14*]c1ncnc2c1cnn2C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N1CCCC([15*])C1', '[14*]c1ncnc2c1cnn2C', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']]] |
O=C(Cc1ccccc1)c1c(O)nc2cc(Cl)ccc2c1O | {
"ESOL (logS)": -5.955812,
"LogP": 3.7248000000000014,
"Molecular Weight": 313.74,
"QED": 0.7228709878540773
} | C17H12ClNO3 | ['[6*]C(=O)C[8*]', '[16*]c1ccccc1', '[16*]c1c(O)nc2cc(Cl)ccc2c1O'] | [['[6*]C(=O)C[8*]', '[16*]c1c(O)nc2cc(Cl)ccc2c1O', ['6', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(-c2n[nH]cc2C[NH+](C)CCNS(C)(=O)=O)o1 | {
"ESOL (logS)": -6.212571200000001,
"LogP": -0.4579799999999987,
"Molecular Weight": 313.4030000000001,
"QED": 0.6449563169559291
} | C13H21N4O3S+ | ['[14*]c1ccc(C)o1', '[14*]c1n[nH]cc1[16*]', '[4*]C[8*]', '[5*][NH+]([5*])C', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[14*]c1ccc(C)o1', '[14*]c1n[nH]cc1[16*]', ['14', '14']]] |
CC(=O)Nc1ccc(Sc2nnnn2-c2ccccc2)cc1 | {
"ESOL (logS)": -6.014791000000001,
"LogP": 2.7719000000000005,
"Molecular Weight": 311.37,
"QED": 0.8018251040118953
} | C15H13N5OS | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[9*]n1nnnc1[14*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[9*]n1nnnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
COc1ccc2c(Cn3ccnc3)cc(=O)oc2c1 | {
"ESOL (logS)": -4.6080502,
"LogP": 2.0463999999999998,
"Molecular Weight": 256.261,
"QED": 0.67283498700067
} | C14H12N2O3 | ['[3*]OC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[3*]OC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['8', '16']]] |
CCOc1cccc(CNC(=O)CSc2ccccn2)c1 | {
"ESOL (logS)": -8.3848178,
"LogP": 2.8888000000000007,
"Molecular Weight": 302.399,
"QED": 0.799082969492777
} | C16H18N2O2S | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccccn1', ['11', '14']... |
Cc1cc(Oc2ccccc2NC(=O)Nc2ccc(C(C)(C)C(=O)O)cc2)n(-c2ccccc2Cl)n1 | {
"ESOL (logS)": -11.801389400000003,
"LogP": 6.632620000000005,
"Molecular Weight": 504.9740000000002,
"QED": 0.26164970515443586
} | C27H25ClN4O4 | ['[9*]n1nc(C)cc1[14*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C(=O)O', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[9*]n1nc(C)cc1[14*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)(C)C(=O)O', '[16*]... |
CCc1nc2n(n1)CCCC2NC(=O)c1cccc2ccccc12 | {
"ESOL (logS)": -5.769373200000001,
"LogP": 3.2586000000000013,
"Molecular Weight": 320.3960000000001,
"QED": 0.805593370852216
} | C19H20N4O | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']]] |
CC(CN1CCCC1=O)Nc1ccc2nnnn2n1 | {
"ESOL (logS)": -3.8555147999999995,
"LogP": -0.05790000000000023,
"Molecular Weight": 261.289,
"QED": 0.8292866785071038
} | C11H15N7O | ['[4*]C(C)C[8*]', '[10*]N1CCCC1=O', '[5*]N[5*]', '[14*]c1ccc2nnnn2n1'] | [['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2nnnn2n1', ['5', '14']], ['[4*]C(C)C[8*]', '[10*]N1CCCC1=O', ['8', '10']]] |
Cn1c2c(c3ccc(-n4ccc(-c5ccc(C(F)(F)F)nc5)cc4=O)cc31)C1CCC(C2)N1 | {
"ESOL (logS)": -6.715172800000003,
"LogP": 4.759200000000004,
"Molecular Weight": 450.46400000000017,
"QED": 0.47925564360022993
} | C25H21F3N4O | ['[16*]c1ccc2c3c(n(C)c2c1)CC1CCC3N1', '[9*]n1ccc([16*])cc1=O', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[9*]n1ccc([16*])cc1=O', '[16*]c1ccc2c3c(n(C)c2c1)CC1CCC3N1', ['9', '16']], ['[9*]n1ccc([16*])cc1=O', '[14*]c1ccc([16*])cn1', ['16', '16']]] |
Cc1ccn(CCOc2ccccc2F)c(=O)c1C#N | {
"ESOL (logS)": -5.6394248000000005,
"LogP": 2.2465,
"Molecular Weight": 272.279,
"QED": 0.8573637053158242
} | C15H13FN2O2 | ['[9*]n1ccc(C)c(C#N)c1=O', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]CC[8*]', '[9*]n1ccc(C)c(C#N)c1=O', ['8', '9']]] |
N#Cc1ccc(NC(=O)c2ccc(COCC(F)(F)F)cc2)cc1 | {
"ESOL (logS)": -7.799013800000001,
"LogP": 3.8894800000000025,
"Molecular Weight": 334.29699999999997,
"QED": 0.9021926330139549
} | C17H13F3N2O2 | ['[16*]c1ccc(C#N)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COC(=O)[C@H](CCCNC(=N)N[N+](=O)[O-])NC(=O)CCc1ccc(OCC=C(C)C)cc1 | {
"ESOL (logS)": -12.596907700000003,
"LogP": 1.7078700000000007,
"Molecular Weight": 449.5080000000004,
"QED": 0.06743613293634751
} | C21H31N5O6 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N[N+](=O)[O-]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC=[7*]', '[7*]=C(C)C'] | [['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N[N+](=O)[O-]', ['4'... |
CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(C(=O)NCCNC(=O)NCCN(C(C)C)C4CCCC4)nc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -17.5255912,
"LogP": 2.507600000000003,
"Molecular Weight": 770.9359999999997,
"QED": 0.07769558660682424
} | C40H54N10O6 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[4*]CC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C(C)C',... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5... |
Cc1nn(-c2cccc(Cl)c2)c2c1C(=O)CCC2 | {
"ESOL (logS)": -4.110954400000001,
"LogP": 3.3531200000000014,
"Molecular Weight": 260.724,
"QED": 0.7881104249290992
} | C14H13ClN2O | ['[9*]n1nc(C)c2c1CCCC2=O', '[16*]c1cccc(Cl)c1'] | [['[9*]n1nc(C)c2c1CCCC2=O', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4nc5ccccc5s4)c4ccccc43)c(Cl)c2)n1 | {
"ESOL (logS)": -11.125843000000003,
"LogP": 6.829420000000006,
"Molecular Weight": 604.082,
"QED": 0.22338482929718548
} | C31H24ClF2N5O2S | ['[9*]n1ccc(C)n1', '[16*]c1ccc([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N1CCC(F)(F)C(=[7*])c2ccccc21', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C([6*])=O', '[5*]N1CCC(F)(F)C(=[7*])c2ccccc21', ['1', '5']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[5*]N1CCC(F)(F)C(=[7*])c2ccccc21', '[1*]C(=O)C=[7*]', ['7', '7']], ['[4*]C[8*]', '[14*]c1nc2ccccc2s1', [... |
O=C1NCCCC1Nc1nccc(C(F)(F)F)n1 | {
"ESOL (logS)": -3.284474799999999,
"LogP": 1.1858999999999997,
"Molecular Weight": 260.21899999999994,
"QED": 0.8377300580763732
} | C10H11F3N4O | ['[15*]C1CCCNC1=O', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[8*]C(F)(F)F'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCNC1=O', ['5', '15']], ['[8*]C(F)(F)F', '[14*]c1ccnc([14*])n1', ['8', '14']]] |
Cc1cc(O)ccc1-c1ccc(-c2ccc(OCCN3CCCCC3)cc2C)[se]1 | {
"ESOL (logS)": -10.150512600000003,
"LogP": 5.264740000000006,
"Molecular Weight": 454.4720000000002,
"QED": 0.515750142543391
} | C25H29NO2Se | ['[16*]c1ccc(-c2ccc(-c3ccc(O)cc3C)[se]2)c(C)c1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(-c2ccc(-c3ccc(O)cc3C)[se]2)c(C)c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCCC1', ['4', '5']]] |
O=C(O)CCc1cc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc(Cn2ccnc2)c1 | {
"ESOL (logS)": -11.522742800000003,
"LogP": 3.123000000000002,
"Molecular Weight": 447.94400000000013,
"QED": 0.49687598623047974
} | C21H22ClN3O4S | ['[8*]CCC(=O)O', '[16*]c1cc([16*])cc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]CCC(=O)O', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']... |
Nc1ncnc2c1sc1cc(-c3cccc(O)c3)ccc12 | {
"ESOL (logS)": -4.3303352,
"LogP": 3.7993000000000015,
"Molecular Weight": 293.351,
"QED": 0.5596809300389246
} | C16H11N3OS | ['[16*]c1ccc2c(c1)sc1c(N)ncnc12', '[16*]c1cccc(O)c1'] | [['[16*]c1ccc2c(c1)sc1c(N)ncnc12', '[16*]c1cccc(O)c1', ['16', '16']]] |
CC(C)C(=O)Nc1ccc(OCC(=O)N(C)CC(F)(F)F)cc1 | {
"ESOL (logS)": -7.765174399999999,
"LogP": 2.680600000000001,
"Molecular Weight": 332.32199999999995,
"QED": 0.8712426132600058
} | C15H19F3N2O3 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[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*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CCCCn1c(SCC(=O)N2CCOCC2)nc2ccccc2c1=O | {
"ESOL (logS)": -7.4780204,
"LogP": 2.1475,
"Molecular Weight": 361.46700000000004,
"QED": 0.5826348977017367
} | C18H23N3O3S | ['[8*]CCCC', '[9*]n1c([14*])nc2ccccc2c1=O', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CCCC', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
CC(C)(C)OC(=O)N1CCC2Nc3ccc(F)cc3C2C1 | {
"ESOL (logS)": -3.4954408000000012,
"LogP": 3.3442000000000016,
"Molecular Weight": 292.35400000000004,
"QED": 0.7970795897346498
} | C16H21FN2O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC2Nc3ccc(F)cc3C2C1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC2Nc3ccc(F)cc3C2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']]] |
Cc1cc(C(=O)NCC(=O)NCCc2ccc(F)cc2)n(C)n1 | {
"ESOL (logS)": -6.460264,
"LogP": 0.9563199999999994,
"Molecular Weight": 318.35200000000003,
"QED": 0.8326936468845132
} | C16H19FN4O2 | ['[14*]c1cc(C)nn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)nn1C', ['6', '14']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1nc(C)n(-c2ccccc2NC(=O)NC2C=CCCC2)n1 | {
"ESOL (logS)": -5.5566460000000015,
"LogP": 3.114340000000001,
"Molecular Weight": 311.3890000000001,
"QED": 0.8555346536962134
} | C17H21N5O | ['[9*]n1nc(C)nc1C', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1C=CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1C=CCCC1', ['5', '15']], ['[9*]n1nc(C)nc1C', '[16*]c1ccccc1[16*]', ['9', '16']]] |
Cc1ccc2cc(-c3noc(CCC(=O)NC(C)C)n3)c(=O)[nH]c2c1 | {
"ESOL (logS)": -6.6649182,
"LogP": 2.3437199999999994,
"Molecular Weight": 340.38300000000004,
"QED": 0.7422622900907715
} | C18H20N4O3 | ['[16*]c1cc2ccc(C)cc2[nH]c1=O', '[14*]c1noc([14*])n1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cc2ccc(C)cc2[nH]c1=O', ['14', '16']]] |
Nc1ncncc1-c1cccc(Br)c1 | {
"ESOL (logS)": -3.4342428000000007,
"LogP": 2.4883000000000006,
"Molecular Weight": 250.099,
"QED": 0.8453514338324772
} | C10H8BrN3 | ['[16*]c1cncnc1N', '[16*]c1cccc(Br)c1'] | [['[16*]c1cncnc1N', '[16*]c1cccc(Br)c1', ['16', '16']]] |
O=C(OCc1c(-c2ccccc2)ncc2ccccc12)c1cccc(Br)c1 | {
"ESOL (logS)": -8.988817000000001,
"LogP": 6.021300000000004,
"Molecular Weight": 418.2900000000001,
"QED": 0.38060495932304067
} | C23H16BrNO2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ncc2ccccc2c1[16*]', '[16*]c1ccccc1', '[16*]c1cccc(Br)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncc2ccccc2c1[16*]', ['8', '16']], ['[14*]c1ncc2ccccc2c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
CCCc1cc(OCC2CCNCC2)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | {
"ESOL (logS)": -11.477542800000004,
"LogP": 4.074600000000003,
"Molecular Weight": 484.60400000000016,
"QED": 0.3716390669154055
} | C28H32N6O2 | ['[8*]CCC', '[9*]n1c([14*])cc([16*])cc1=O', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCNCC1', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[14*]c1nn[nH]n1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[9*]n1c([14*])cc([16*])cc1=O', ['3', '16']], ['[8*]C[8*]', '[9*]n1c([14*])cc([16*])cc1=O', ['8', '9']], ['[8*]CCC', '[9*]n1c([14*])cc([16*])cc1=O', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCNCC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14... |
CCCc1nnc(NC(=O)c2cnc(CC)nc2N)s1 | {
"ESOL (logS)": -5.815506599999999,
"LogP": 1.6775,
"Molecular Weight": 292.368,
"QED": 0.867867731289596
} | C12H16N6OS | ['[8*]CCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[8*]CCC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[8*]CC', '[14*]c1ncc([16*])c(N)n1', ['8', '14']]] |
O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -10.775676,
"LogP": 4.520400000000002,
"Molecular Weight": 413.5200000000001,
"QED": 0.5306188299370505
} | C21H19NO4S2 | ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', '[11*]S[11*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])c([16*])c1', ['11', '1... |
Cc1noc(C)c1CCCNC(=O)c1cc2cccc(C)c2n1C | {
"ESOL (logS)": -7.403675200000001,
"LogP": 3.4541600000000017,
"Molecular Weight": 325.4120000000001,
"QED": 0.7309206095752105
} | C19H23N3O2 | ['[16*]c1c(C)noc1C', '[4*]CCC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2cccc(C)c2n1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cccc(C)c2n1C', ['6', '14']], ['[4*]CCC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
COc1cc(OC)c(OC)cc1/C=C/c1nc2cc3ccccc3cc2c(=O)n1-c1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -11.201515200000003,
"LogP": 6.527600000000005,
"Molecular Weight": 516.9560000000002,
"QED": 0.24013124067234867
} | C29H22ClFN2O4 | ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])cc1[16*]', '[3*]OC', '[3*]OC', '[7*]=Cc1nc2cc3ccccc3cc2c(=O)n1[9*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[3*]OC', '[7*]=Cc1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])cc1[16*]', ['3', '16']], ['[7*]=Cc1cc([16*])c([16*])cc1[16*]', '[7*]=Cc1nc2cc3ccccc3cc2c(=O)n1[9*]', ['7', '7']], ['[7*]=Cc1nc2cc3ccccc3cc2c(=O)n1[9*]', '[16*... |
c1coc(-c2nnc3sc(-c4ccsc4)nn23)c1 | {
"ESOL (logS)": -4.558655000000001,
"LogP": 3.1743000000000006,
"Molecular Weight": 274.33000000000004,
"QED": 0.5630872621805236
} | C11H6N4OS2 | ['[14*]c1ccco1', '[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccsc1'] | [['[14*]c1ccco1', '[14*]c1nn2c([14*])nnc2s1', ['14', '14']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccsc1', ['14', '16']]] |
CNC(=O)c1cccc(Nc2ncnc(N3CCN(c4ccccc4OC(F)(F)F)CC3)n2)c1 | {
"ESOL (logS)": -8.571445800000001,
"LogP": 3.200000000000002,
"Molecular Weight": 473.4590000000001,
"QED": 0.5638042149189962
} | C22H22F3N7O2 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1ncnc([14*])n1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ... |
COc1ccc(NC(=O)NCc2ccc(F)cc2)c2cccnc12 | {
"ESOL (logS)": -6.8207726000000015,
"LogP": 3.704200000000001,
"Molecular Weight": 325.343,
"QED": 0.7685506300308854
} | C18H16FN3O2 | ['[3*]OC', '[16*]c1ccc([16*])c2ncccc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c2ncccc12', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c2ncccc12', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC(=O)OC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(CO)[C@H]3CC[C@@]21C | {
"ESOL (logS)": -12.224809800000003,
"LogP": 4.510100000000004,
"Molecular Weight": 592.8140000000002,
"QED": 0.22771529397996837
} | C34H56O8 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C(C)(C)CCC[C@H]([8*])C', '[15*][C@H]1CC[C@@]2([15*])C(=CC[C@H]3[C@@H]4CC[C@H]([15*])[C@@]4(C)CC[C@@H]32)C1', '[3*]O[3*]', '[13*][C@H]1OC[C@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)CCC[C@H]([8*])C', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1OC[C@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2([15*])C(=CC[C@H]3[C@@H]4CC[C@H]([15*])[C@@]4(C)CC[C@@H]32)C1', ['3', '15']], ['[4*]C(C)(C)CCC[C@H]([8*])C', '[15*][C@H... |
CNC(=O)c1ccccc1OS(=O)(=O)c1cccc(F)c1 | {
"ESOL (logS)": -5.6181616,
"LogP": 1.953,
"Molecular Weight": 309.318,
"QED": 0.8762811413560443
} | C14H12FNO4S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]OS(=O)(=O)c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]OS(=O)(=O)c1cccc(F)c1', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
Cc1ccc(S(=O)(=O)N(C)c2c(C)cc(C)c(S(=O)(=O)NCc3cccnc3)c2C)cc1 | {
"ESOL (logS)": -9.840338400000004,
"LogP": 3.6188800000000025,
"Molecular Weight": 473.6200000000002,
"QED": 0.5653769114276984
} | C23H27N3O4S2 | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N([5*])C', '[12*]S(=O)(=O)c1c(C)cc(C)c([16*])c1C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)cc(C)c([16*])c1C', ['5', '12']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1c(C)cc(C)c([16*])c1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
Cc1nc2c(S(=O)(=O)Cc3ccccc3)cccn2c1CC#N | {
"ESOL (logS)": -6.177537600000001,
"LogP": 2.6827000000000014,
"Molecular Weight": 325.3930000000001,
"QED": 0.7388646061024599
} | C17H15N3O2S | ['[8*]CS(=O)(=O)c1cccn2c([14*])c(C)nc12', '[16*]c1ccccc1', '[8*]CC#N'] | [['[8*]CC#N', '[8*]CS(=O)(=O)c1cccn2c([14*])c(C)nc12', ['8', '14']], ['[8*]CS(=O)(=O)c1cccn2c([14*])c(C)nc12', '[16*]c1ccccc1', ['8', '16']]] |
CCO/C(O)=C1\C(C)=Nc2ncnn2C1c1c[nH]c2ccccc12 | {
"ESOL (logS)": -5.591174200000001,
"LogP": 3.2609000000000012,
"Molecular Weight": 323.3560000000001,
"QED": 0.7241207861546151
} | C17H17N5O2 | ['[4*]CC', '[3*]O/C(O)=C1\\C(C)=Nc2ncnn2C1c1c[nH]c2ccccc12'] | [['[3*]O/C(O)=C1\\C(C)=Nc2ncnn2C1c1c[nH]c2ccccc12', '[4*]CC', ['3', '4']]] |
COc1ccc(C(=O)Nc2ccc(C(C)=O)cc2)cc1 | {
"ESOL (logS)": -6.190223000000001,
"LogP": 3.150100000000002,
"Molecular Weight": 269.3,
"QED": 0.86736477582614
} | C16H15NO3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1ccc(COc2ccc(-c3nc4cc(C(=O)O)ccc4n3C3CCCC3)cc2)cc1 | {
"ESOL (logS)": -10.628931800000004,
"LogP": 6.404020000000005,
"Molecular Weight": 426.51600000000025,
"QED": 0.38717796469330334
} | C27H26N2O3 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])nc2cc([16*])ccc21', '[6*]C(=O)O', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)O', '[9*]n1c([14*])nc2cc([16*])ccc21', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[15*]C1CCCC1', ['9', '15']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[16*]c1ccc([... |
Cc1nc(-c2c(F)cc(Cl)cc2-c2ccc3c(c2)OCCC3NC(=O)C2(NC(=O)C(F)(F)F)CC2)no1 | {
"ESOL (logS)": -9.286001600000004,
"LogP": 4.655420000000003,
"Molecular Weight": 538.8850000000002,
"QED": 0.4578995382694078
} | C24H19ClF4N4O4 | ['[14*]c1noc(C)n1', '[16*]c1cc(Cl)cc(F)c1[16*]', '[5*]NC1CCOc2cc([16*])ccc21', '[1*]C([6*])=O', '[15*]C1([15*])CC1', '[5*]N[5*]', '[1*]C(=O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]NC1CCOc2cc([16*])ccc21', ['1', '5']], ['[1*]C(=O)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[14*]c1noc(C)n1', '[16*]c1cc(Cl)cc(F)c1[16*]', ['14', '16']], ['[16*]c1cc(Cl)cc(F)c1[16*]', '[5*]NC1CCOc2cc... |
COc1cc(N(CC2(C)CC2)c2ccc3c(c2)CCC3)cnc1C(=O)C1CC1C(=O)O | {
"ESOL (logS)": -10.756070800000003,
"LogP": 4.420500000000003,
"Molecular Weight": 420.5090000000002,
"QED": 0.6370218450222856
} | C25H28N2O4 | ['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*]C1(C)CC1', '[16*]c1ccc2c(c1)CCC2', '[6*]C([6*])=O', '[15*]C1CC1[15*]', '[6*]C(=O)O'] | [['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1ncc([16*])cc1[16*]', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccc2c(c1)CCC2', ['5', '16']], ['[6*]C([6*])=O', '[14*]c1ncc([16*])cc1[16*]', ['6', '14']], ['[6*]C([6*])=O', '[15*]C1CC1[15*]', ... |
CCOC(=O)c1c(NC2=CC(=O)C(=O)c3ccccc32)sc2c1CCCC2 | {
"ESOL (logS)": -7.236868600000004,
"LogP": 4.022000000000003,
"Molecular Weight": 381.45300000000026,
"QED": 0.6396110207806339
} | C21H19NO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCCC2', '[5*]NC1=CC(=O)C(=O)c2ccccc21'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]NC1=CC(=O)C(=O)c2ccccc21', '[14*]c1sc2c(c1[16*])CCCC2', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc2c(c1[16*])CCCC2', ['6', '16']]] |
COC(=O)Cn1nc(-c2ccccc2)cc(C(F)(F)F)c1=O | {
"ESOL (logS)": -4.9902544,
"LogP": 2.1021,
"Molecular Weight": 312.24700000000007,
"QED": 0.8144327502208399
} | C14H11F3N2O3 | ['[3*]OC', '[1*]C(=O)C[8*]', '[9*]n1nc([14*])cc([16*])c1=O', '[16*]c1ccccc1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '16']], ['[9*]n1nc([14*])cc([16*])c1=O', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(CCn2cc(C(=O)C(=O)c3ccc(OC)cc3)nn2)cc1 | {
"ESOL (logS)": -9.203679800000002,
"LogP": 2.603600000000001,
"Molecular Weight": 365.38900000000007,
"QED": 0.45068123073825206
} | C20H19N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]CC[8*]', '[9*]n1cc([14*])nn1', '[6*]C(=O)C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[6*]C(=O)C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]... |
O=c1c2cc3c(cc2ncn1Cc1ccc(-c2ccccc2)cc1)OCO3 | {
"ESOL (logS)": -6.359077200000002,
"LogP": 3.840500000000003,
"Molecular Weight": 356.3810000000001,
"QED": 0.5596274230039358
} | C22H16N2O3 | ['[9*]n1cnc2cc3c(cc2c1=O)OCO3', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[9*]n1cnc2cc3c(cc2c1=O)OCO3', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
[NH3+][C@H](Cc1cccc(O)c1)c1ccccn1 | {
"ESOL (logS)": -3.957838199999999,
"LogP": 1.3128999999999995,
"Molecular Weight": 215.27599999999998,
"QED": 0.810638871581066
} | C13H15N2O+ | ['[8*]C[C@H]([8*])[NH3+]', '[16*]c1cccc(O)c1', '[14*]c1ccccn1'] | [['[8*]C[C@H]([8*])[NH3+]', '[14*]c1ccccn1', ['8', '14']], ['[8*]C[C@H]([8*])[NH3+]', '[16*]c1cccc(O)c1', ['8', '16']]] |
Cc1ncccc1CN1CCc2c(Br)cccc2C1 | {
"ESOL (logS)": -5.492642600000002,
"LogP": 3.7108200000000027,
"Molecular Weight": 317.23,
"QED": 0.8392744564587239
} | C16H17BrN2 | ['[16*]c1cccnc1C', '[4*]C[8*]', '[5*]N1CCc2c(Br)cccc2C1'] | [['[4*]C[8*]', '[5*]N1CCc2c(Br)cccc2C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccnc1C', ['8', '16']]] |
COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21 | {
"ESOL (logS)": -7.211877800000003,
"LogP": 3.6929200000000018,
"Molecular Weight": 410.8610000000002,
"QED": 0.6126953771740554
} | C21H19ClN4O3 | ['[3*]OC', '[1*]C(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc([16*])ccc2-n2c(C)nnc21', '[3*]OC'] | [['[1*]C(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc([16*])ccc2-n2c(C)nnc21', '[3*]OC', ['1', '3']], ['[3*]OC', '[1*]C(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc([16*])ccc2-n2c(C)nnc21', ['3', '16']]] |
O=C(CN1CCCCC1=O)Nc1ccccc1-n1cccn1 | {
"ESOL (logS)": -5.4684242,
"LogP": 1.8233,
"Molecular Weight": 298.34600000000006,
"QED": 0.93599493917113
} | C16H18N4O2 | ['[1*]C(=O)C[8*]', '[10*]N1CCCCC1=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1CCCCC1=O', ['8', '10']], ['[9*]n1cccn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
NC(=O)Nc1sc(-c2ccsc2)cc1C(=O)N[C@H]1CCCNC1 | {
"ESOL (logS)": -5.921777800000001,
"LogP": 2.449,
"Molecular Weight": 350.46900000000016,
"QED": 0.681807326492088
} | C15H18N4O2S2 | ['[1*]C(N)=O', '[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', '[16*]c1ccsc1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CCCNC1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CCCNC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([14*])s1', ['6', '16']], ['[14*]c1cc([16*])c([14*])s1', '[16*]c1ccsc1', ['14', '16']]] |
CCOC(=O)c1[nH]c(C)c(C(=O)Nc2ccc(C(C)=O)cc2)c1C | {
"ESOL (logS)": -7.235659800000002,
"LogP": 3.2631400000000017,
"Molecular Weight": 328.3680000000001,
"QED": 0.6511250862320873
} | C18H20N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[6*]C(C)=O', '[1... |
O=C(/C=C/c1ccc(C(F)(F)F)nc1)Nc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1 | {
"ESOL (logS)": -8.952284800000005,
"LogP": 4.914500000000003,
"Molecular Weight": 469.3790000000002,
"QED": 0.18522666759611822
} | C22H14F3N5O4 | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([14*])nc1', '[8*]C(F)(F)F', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccc([N+](=O)[O-])cc2n1O'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([14*])nc1', ['7', '7']], ['[8*]C(F)(F)F', '[7*]=Cc1ccc([14*])nc1', ['8', '14']], ['[14*]c1nc2ccc([N+](=O)[O-])cc2n1O', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
Cc1ncc(Cn2cc(CSc3nnc(-c4ccc(F)cc4)o3)nn2)c(N)n1 | {
"ESOL (logS)": -7.591951999999999,
"LogP": 2.4884199999999996,
"Molecular Weight": 398.4270000000001,
"QED": 0.4880768731251816
} | C17H15FN8OS | ['[16*]c1cnc(C)nc1N', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc(F)cc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cnc(C)nc1N', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1ccc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)nc1 | {
"ESOL (logS)": -8.931540600000002,
"LogP": 1.8682200000000002,
"Molecular Weight": 417.5100000000002,
"QED": 0.33792350181819303
} | C21H31N5O4 | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[8*]C[C@H](CN(O)C=O)C(=O)N1NCCC[C@H]1[13*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[8*]C[C@H](CN(O)C=O)C(=O)N1NCCC[C@H]1[13*]', ['6', '13']], ['[8*]C[C@H](CN(O)C=O)C(=O)N1NCCC[C@H]1[13*]', '[15*]C1CCCC1', ['8', '15']]] |
CCCCC(Sc1ccc(OCCCOc2ccc(Cl)cc2OC)cc1)C(=O)O | {
"ESOL (logS)": -15.522792600000002,
"LogP": 5.932000000000006,
"Molecular Weight": 438.97300000000007,
"QED": 0.30848984609264135
} | C22H27ClO5S | ['[4*]C(CCCC)C(=O)O', '[11*]S[11*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[3*]OC'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C(CCCC)C(=O)O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc... |
CC(C)C(=O)N1CCC(C(=O)OCC2CCCCO2)CC1 | {
"ESOL (logS)": -5.635628,
"LogP": 1.9932999999999998,
"Molecular Weight": 297.39500000000004,
"QED": 0.7447354704774777
} | C16H27NO4 | ['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCCO1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(C)C', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']]] |
O=C(CNC(=O)c1ccccc1)NC1CCCc2ccccc21 | {
"ESOL (logS)": -6.0923882,
"LogP": 2.6102000000000007,
"Molecular Weight": 308.38100000000003,
"QED": 0.9119414509962186
} | C19H20N2O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]NC1CCCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]NC1CCCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCCCCCCCC/C=C\CCCCC(O)C(N)CO | {
"ESOL (logS)": -14.8731398,
"LogP": 3.924200000000002,
"Molecular Weight": 299.499,
"QED": 0.316982270668887
} | C18H37NO2 | ['[7*]=CCCCCCCCCC', '[7*]=CCCCCC(O)C(N)CO'] | [['[7*]=CCCCCCCCCC', '[7*]=CCCCCC(O)C(N)CO', ['7', '7']]] |
O=C(NCCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)c1c(-c2ccc(F)cc2)[nH]c2ccccc12 | {
"ESOL (logS)": -10.474819000000002,
"LogP": 3.8294000000000024,
"Molecular Weight": 488.4350000000002,
"QED": 0.09780789571766296
} | C24H17FN6O5 | ['[1*]C(=O)C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c2nonc12', '[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c2nonc12', ['5', '16']], ['[1*]C(=O)C([6*])=O', '[14*]c1[nH]c2ccccc2c1[16*]', ['6', '16']], ['[14*]c1[nH]c2ccccc2c1[16*]', '[16*]c1ccc(F)cc1', ['14',... |
CC(C)COC(=O)CN1C(=O)CNc2ccccc21 | {
"ESOL (logS)": -5.1322248,
"LogP": 1.6442999999999997,
"Molecular Weight": 262.309,
"QED": 0.8380936207041224
} | C14H18N2O3 | ['[4*]CC(C)C', '[3*]O[3*]', '[1*]C(=O)CN1C(=O)CNc2ccccc21'] | [['[1*]C(=O)CN1C(=O)CNc2ccccc21', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']]] |
CC(O)C(=O)OCCc1c[nH]c2ccccc12 | {
"ESOL (logS)": -4.9459273999999995,
"LogP": 1.6343999999999996,
"Molecular Weight": 233.26700000000002,
"QED": 0.7889322108622252
} | C13H15NO3 | ['[1*]C(=O)C(C)O', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C(C)O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CC(C)Sc1nc2cc(Cl)c(N3CCN(CCO)CC3)cc2[nH]1 | {
"ESOL (logS)": -7.062016400000001,
"LogP": 2.8311,
"Molecular Weight": 354.9070000000001,
"QED": 0.8085255671986227
} | C16H23ClN4OS | ['[4*]C(C)C', '[11*]S[11*]', '[14*]c1nc2cc(Cl)c([16*])cc2[nH]1', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C(C)C', '[11*]S[11*]', ['4', '11']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2cc(Cl)c([16*])cc2[nH]1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc2cc(Cl)c([16*])cc2[nH]1', ['11', '14']]] |
COc1cc(C2(C(=O)Nc3cnn(CC(F)F)c3)CC2)ccc1C | {
"ESOL (logS)": -8.0045724,
"LogP": 3.1355200000000014,
"Molecular Weight": 335.3540000000001,
"QED": 0.8822623038054139
} | C17H19F2N3O2 | ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[8*]CC(F)F', '[9*]n1cc([16*])cn1', ['8', '9']], ['[15*]C1([15*])CC1', '[16*]c1ccc(C)c([16*])c1', ['15', '16']]] |
COc1cc(-c2coc3cc4c(c(OC)c3c2=O)OCO4)cc(OC)c1OC | {
"ESOL (logS)": -7.437960200000003,
"LogP": 3.2231000000000014,
"Molecular Weight": 386.35600000000017,
"QED": 0.6607601422438488
} | C20H18O8 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[16*]c1coc2cc3c(c([16*])c2c1=O)OCO3', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1coc2cc3c(c([16*])c2c1=O)OCO3', ['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']], ['[16*]c1cc([16*])c([16*])c([16*])c1', '[16*]c1coc2cc3c(c([16*])c2... |
COCC(C)NC(=O)c1cc(-c2ccc(C)cc2)cc(-c2ncc(C(=O)NC(C)C)s2)c1 | {
"ESOL (logS)": -11.051575000000003,
"LogP": 4.688420000000003,
"Molecular Weight": 451.5920000000002,
"QED": 0.5207451225525374
} | C25H29N3O3S | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', '[16*]c1ccc(C)cc1', '[14*]c1cnc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])cc([16*])c1', ['... |
Cc1cc(S(=O)(=O)NCC2([NH+](C)C)CCOCC2)ccc1OC(C)C | {
"ESOL (logS)": -7.402601200000001,
"LogP": 0.7542200000000012,
"Molecular Weight": 371.52300000000014,
"QED": 0.7423432183910215
} | C18H31N2O4S+ | ['[12*]S(=O)(=O)c1ccc([16*])c(C)c1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCOCC1', '[5*][NH+](C)C', '[3*]O[3*]', '[4*]C(C)C'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCOCC1', '[5*][NH+](C)C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['5', '12']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']]] |
Cc1nc(-c2ccc(C(F)(F)F)cc2)nc(O)c1Cl | {
"ESOL (logS)": -4.5184538000000005,
"LogP": 3.829820000000002,
"Molecular Weight": 288.65599999999995,
"QED": 0.8672409620630056
} | C12H8ClF3N2O | ['[14*]c1nc(C)c(Cl)c(O)n1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc(C)c(Cl)c(O)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC1Oc2ccccc2N(CC(=O)NCc2ccoc2)C1=O | {
"ESOL (logS)": -5.4091838,
"LogP": 1.7099,
"Molecular Weight": 300.314,
"QED": 0.9327704395204598
} | C16H16N2O4 | ['[1*]C(=O)CN1C(=O)C(C)Oc2ccccc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[1*]C(=O)CN1C(=O)C(C)Oc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
COc1ccc(C(=O)Nn2cnc3ccccc32)c(OC)c1OC | {
"ESOL (logS)": -6.648488000000001,
"LogP": 2.4460000000000006,
"Molecular Weight": 327.3400000000001,
"QED": 0.7789385582336231
} | C17H17N3O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', '[6*]C(=O)Nn1cnc2ccccc21', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1[16*]', ['3', '16']], ['[6*]C(=O)Nn1cnc2ccccc21', '[16*]c1ccc([16*])c([16*])c1[16*]', ['6', '16']]] |
CC(C#N)(NC(=O)CNc1cccc(F)c1F)C1CC1 | {
"ESOL (logS)": -6.318261400000001,
"LogP": 2.18518,
"Molecular Weight": 279.2900000000001,
"QED": 0.8679595795038775
} | C14H15F2N3O | ['[4*]C([8*])(C)C#N', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc(F)c1F', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1F', ['5', '16']], ['[4*]C([8*])(C)C#N', '[15*]C1CC1', ['8', '15']]] |
CCCC(NC(=O)c1occc1C)c1nnn[nH]1 | {
"ESOL (logS)": -5.4880604,
"LogP": 1.3723199999999998,
"Molecular Weight": 249.274,
"QED": 0.8337535306544733
} | C11H15N5O2 | ['[4*]C([8*])CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1occc1C', '[14*]c1nnn[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1occc1C', ['6', '14']], ['[4*]C([8*])CCC', '[14*]c1nnn[nH]1', ['8', '14']]] |
C/C(=C(/OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1 | {
"ESOL (logS)": -11.342405400000004,
"LogP": 6.284600000000005,
"Molecular Weight": 423.7270000000001,
"QED": 0.3310627755635368
} | C20H17Cl3N2O2 | ['[7*]=C(C)n1ccnc1', '[3*]OC(=[7*])c1ccc(Cl)cc1Cl', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC(=[7*])c1ccc(Cl)cc1Cl', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[7*]=C(C)n1ccnc1', '[3*]OC(=[7*])c1ccc(Cl)cc1Cl', ['7', '7']]] |
COc1cc(C#N)ccc1OS(=O)(=O)c1ccc(F)c(C)c1 | {
"ESOL (logS)": -6.2149628,
"LogP": 2.7821000000000007,
"Molecular Weight": 321.32900000000006,
"QED": 0.8093544630270881
} | C15H12FNO4S | ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', '[3*]OS(=O)(=O)c1ccc(F)c(C)c1'] | [['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]OS(=O)(=O)c1ccc(F)c(C)c1', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']]] |
CCCN(CCc1ccc(-c2ccccc2)cc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O | {
"ESOL (logS)": -10.328830000000002,
"LogP": 2.3339999999999996,
"Molecular Weight": 465.55000000000024,
"QED": 0.5225687020700466
} | C26H31N3O5 | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[1*]C([6*])=O', '[13*][C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1[15*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1[15*]... |
COc1cccc(NC(=O)c2oc3ccccc3c2NC(C)=O)c1 | {
"ESOL (logS)": -6.7157062000000005,
"LogP": 3.652100000000001,
"Molecular Weight": 324.336,
"QED": 0.7673707474932846
} | C18H16N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[14*]c1oc2ccccc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']]] |
COc1ccc(C(F)(F)F)cc1-c1ccc[nH]c1=O | {
"ESOL (logS)": -4.724835400000001,
"LogP": 3.069300000000001,
"Molecular Weight": 269.22200000000004,
"QED": 0.9099377481171533
} | C13H10F3NO2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccc[nH]c1=O'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc[nH]c1=O', ['16', '16']]] |
NC(=O)C1(CNC(=O)c2cc(-c3ccccc3)[nH]n2)CCOCC1 | {
"ESOL (logS)": -5.7997244000000014,
"LogP": 1.0885999999999991,
"Molecular Weight": 328.37200000000024,
"QED": 0.762734458583846
} | C17H20N4O3 | ['[6*]C(N)=O', '[15*]C1([15*])CCOCC1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[6*]C(N)=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1([15*])CCOCC1', ['8', '15']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1cc(C)n2nc(NC(=O)NC(C)(CO)c3ccccc3)nc2n1 | {
"ESOL (logS)": -5.4317136,
"LogP": 1.7703399999999998,
"Molecular Weight": 340.38700000000006,
"QED": 0.6712962094539717
} | C17H20N6O2 | ['[14*]c1nc2nc(C)cc(C)n2n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])(C)CO', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['5', '14']], ['[4*]C([8*])(C)CO', '[16*]c1ccccc1', ['8', '16']]] |
Fc1cnc(N2CCCC3(CCN(Cc4ccsc4)C3)C2)nc1 | {
"ESOL (logS)": -5.788088600000002,
"LogP": 3.1697000000000015,
"Molecular Weight": 332.4480000000001,
"QED": 0.8641061028226851
} | C17H21FN4S | ['[14*]c1ncc(F)cn1', '[5*]N1CCCC2(CCN([5*])C2)C1', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[4*]C[8*]', '[5*]N1CCCC2(CCN([5*])C2)C1', ['4', '5']], ['[5*]N1CCCC2(CCN([5*])C2)C1', '[14*]c1ncc(F)cn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CC(=O)c1cccc(-c2c[nH]c(C)n2)c1 | {
"ESOL (logS)": -3.9937578,
"LogP": 2.58772,
"Molecular Weight": 200.24099999999999,
"QED": 0.7571438367124779
} | C12H12N2O | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[14*]c1c[nH]c(C)n1'] | [['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[14*]c1c[nH]c(C)n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
Cc1cc(C)c(Nc2nc(C#N)nc(Nc3ccc(C#N)cc3)n2)c(Br)c1 | {
"ESOL (logS)": -7.635043800000003,
"LogP": 4.481500000000002,
"Molecular Weight": 420.27400000000006,
"QED": 0.6402718888462031
} | C19H14BrN7 | ['[16*]c1c(C)cc(C)cc1Br', '[5*]N[5*]', '[14*]c1nc([14*])nc(C#N)n1', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[5*]N[5*]', '[14*]c1nc([14*])nc(C#N)n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(C#N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1Br', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']]] |
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