smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc(Cl)ccc1CNC(=O)c1cc(F)ccc1F | {
"ESOL (logS)": -6.775417000000001,
"LogP": 3.5568000000000017,
"Molecular Weight": 311.715,
"QED": 0.9373699087175651
} | C15H12ClF2NO2 | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1F', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
CC(C)Nc1nnc(SC(C)C(=O)NCc2ccco2)s1 | {
"ESOL (logS)": -8.1814634,
"LogP": 2.748400000000001,
"Molecular Weight": 326.447,
"QED": 0.7616591223335221
} | C13H18N4O2S2 | ['[4*]C(C)C', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11',... |
Cc1nc(CNc2ccc(Cl)cc2NC(=O)c2ccco2)no1 | {
"ESOL (logS)": -7.272988000000002,
"LogP": 3.4888200000000014,
"Molecular Weight": 332.747,
"QED": 0.7425152068306944
} | C15H13ClN4O3 | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']]] |
CCN(CCN(C)C)C(=O)CNCc1cc(CNC(=O)C(F)(F)F)ccn1 | {
"ESOL (logS)": -9.6710904,
"LogP": 0.7598000000000015,
"Molecular Weight": 389.422,
"QED": 0.6179402257625879
} | C17H26F3N5O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4... |
Cc1cc(N(C)CCN)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1O | {
"ESOL (logS)": -14.550905400000001,
"LogP": 2.6201400000000032,
"Molecular Weight": 703.9060000000002,
"QED": 0.18065089314256474
} | C38H49N5O6S | ['[16*]c1cc(C)c([16*])c(C)c1', '[5*]N([5*])C', '[4*]CCN', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1CSC(C)(C)[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[C@H]1c2ccccc2C[C@H]1O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](O)[C@@H]([4*])C[8*]', '[5*]N1CSC(C)(C)[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[C@H]1c2ccccc2C[C@H]1O', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c([16*])c(C)c1', ['3', '16']], ['[4*]CCN', '[5*]N([5*])C'... |
CCn1nc(C)c(NC(=O)c2cc(OC)c(OC)cc2C)c1C | {
"ESOL (logS)": -7.063400600000002,
"LogP": 3.097760000000002,
"Molecular Weight": 317.38900000000007,
"QED": 0.9200499264498461
} | C17H23N3O3 | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(C)cc1[16*]', ['6', '16']], ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', ['8', ... |
CCC(NC(=O)NC1CCC(O)CC1)c1cccs1 | {
"ESOL (logS)": -5.920132800000001,
"LogP": 2.8019000000000007,
"Molecular Weight": 282.409,
"QED": 0.7949627768432406
} | C14H22N2O2S | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC(O)CC1', '[14*]c1cccs1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC(O)CC1', ['5', '15']], ['[4*]C([8*])CC', '[14*]c1cccs1', ['8', '14']]] |
CC(C)=CC(=O)OCc1nc(N)nc(N(C)C)n1 | {
"ESOL (logS)": -4.163394,
"LogP": 0.5292,
"Molecular Weight": 251.29,
"QED": 0.6156837184154488
} | C11H17N5O2 | ['[7*]=C(C)C', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', '[5*]N(C)C'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N(C)C', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[7*]=C(C)C', '[1*]C(=O)C=[7*]', ['7', '7']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']]] |
CCOCCNC(=O)c1cnc(-c2cnn(C)c2)s1 | {
"ESOL (logS)": -6.381425599999999,
"LogP": 1.3098999999999994,
"Molecular Weight": 280.353,
"QED": 0.8100345526297541
} | C12H16N4O2S | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1cnn(C)c1', ['14', '16']]] |
NCC(=O)N1CCCC(CCc2ccc(F)cc2)C1 | {
"ESOL (logS)": -5.472960799999999,
"LogP": 1.9555999999999998,
"Molecular Weight": 264.344,
"QED": 0.9032563451079123
} | C15H21FN2O | ['[1*]C(=O)CN', '[5*]N1CCCC([15*])C1', '[8*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CN', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[8*]CC[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccccc1C(CC(=O)NCc1cc[nH]n1)NC(N)=O | {
"ESOL (logS)": -6.4008026000000005,
"LogP": 1.13402,
"Molecular Weight": 301.3500000000001,
"QED": 0.6411712662750165
} | C15H19N5O2 | ['[16*]c1ccccc1C', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc[nH]n1', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc[nH]n1', ['8', '14']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
O=C(NC1CC1)c1cc(-c2ccco2)nc2ccccc12 | {
"ESOL (logS)": -5.655338200000001,
"LogP": 3.3870000000000022,
"Molecular Weight": 278.31100000000004,
"QED": 0.7986308883297901
} | C17H14N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[14*]c1cc([16*])c2ccccc2n1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[14*]c1ccco1', ['14', '14']]] |
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccn2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C | {
"ESOL (logS)": -19.659351800000003,
"LogP": 6.299700000000008,
"Molecular Weight": 947.1839999999995,
"QED": 0.10129713610385883
} | C51H74N6O11 | ['[8*]CC', '[10*]N1C(=O)O[C@]2(C)[C@@H]([13*])OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]12', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[14*]c1ccccn1', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', '[5*]N([5*])C', '[4*]CC', '[3*]OC', '[8*]CCCC[8*]', '[9*]n1cnc([14*])c1... | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[10*]N1C(=O)O[C@]2(C)[C@@H]([13*])OC(=O)[C@H](C)[C@@H]([15*])[C@H](C)[C@@H]([15*])[C@@]([15*])(C)C[C@@H](C)C(=O)[C@H](C)[C@@H]12', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)C[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[10*]N1C(=O)O[C@]2(C)[C@@H]([1... |
CO[C@H]1CN(c2nc(-c3cc(C)ccc3OCc3cc(C)c4c(c3F)CCN(C3CCOCC3)C4)cs2)CC[C@H]1C(=O)O | {
"ESOL (logS)": -12.479602000000005,
"LogP": 5.608040000000005,
"Molecular Weight": 609.7640000000004,
"QED": 0.3531476066829305
} | C33H40FN3O5S | ['[3*]OC', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', '[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCc2c(F)c([16*])cc(C)c2C1', '[15*]C1CCOCC1', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N1CC[C@@H]([15*])[C@@H]([15*])C1', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N1CCc2c(F)c([16*])cc(C)c2C1', '[15*]C1CCOCC1', ['5', '15']], ['[6*]C(=O)O', '... |
CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)C)c1ccc(F)cc1F | {
"ESOL (logS)": -10.097969200000001,
"LogP": 3.6872000000000016,
"Molecular Weight": 497.5860000000001,
"QED": 0.6126584047027421
} | C28H33F2N3O3 | ['[8*]CC(C)C', '[10*]N1C(=O)[C@@H]([13*])NC(=O)[C@H]1[13*]', '[15*]C1Cc2ccccc2C1', '[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', '[4*]C(C)C', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)C([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])[8*]', '[10*]N1C(=O)[C@@H]([13*])NC(=O)[C@H]1[13*]', ['8', '10']], ['[8*]CC(C)C', '[10*]N1C(=O)[C@@H]([13*])NC(=O)[C@H]1[13*]', ['8', '13']], ['[1*]C(=O)C([8*])[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']], ['[10*]N... |
Cc1nc(C(C)(C)NC(=O)CC2CCOc3ccccc32)sc1C | {
"ESOL (logS)": -7.168389200000002,
"LogP": 4.0676400000000035,
"Molecular Weight": 344.48,
"QED": 0.9095275235054501
} | C19H24N2O2S | ['[14*]c1nc(C)c(C)s1', '[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C(=O)CC1CCOc2ccccc21'] | [['[1*]C(=O)CC1CCOc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])(C)C', '[14*]c1nc(C)c(C)s1', ['8', '14']]] |
CCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccco1 | {
"ESOL (logS)": -6.877258000000001,
"LogP": 3.0124000000000013,
"Molecular Weight": 317.33000000000004,
"QED": 0.5263679162214938
} | C13H11N5O3S | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[14*]c1ccc([N+](=O)[O-])cn1', '[14*]c1ccco1'] | [['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[11*]S[11*]', '[14*]c1ccc([N+](=O)[O-])cn1', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[14*]c1ccco1', ['14', '14']]] |
O=C(O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2 | {
"ESOL (logS)": -10.978100000000005,
"LogP": 6.990100000000006,
"Molecular Weight": 542.6350000000001,
"QED": 0.28459076586495563
} | C35H30N2O4 | ['[5*]N1CCC2(C=C(C(=O)O)CC2)Cc2ccccc21', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(C=C(C(=O)O)CC2)Cc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1', ['... |
Cc1cc(O)ccc1-c1ccc(-n2cc(NC(N)=O)c(C(N)=O)n2)cc1C | {
"ESOL (logS)": -6.015717800000001,
"LogP": 2.4512400000000003,
"Molecular Weight": 365.39300000000014,
"QED": 0.5642367528156211
} | C19H19N5O3 | ['[16*]c1ccc(O)cc1C', '[16*]c1ccc([16*])c(C)c1', '[9*]n1cc([16*])c([14*])n1', '[5*]N[5*]', '[1*]C(N)=O', '[6*]C(N)=O'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '16']], ['[6*]C(N)=O', '[9*]n1cc([16*])c([14*])n1', ['6', '14']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc([16*])c(C)c1', ['9', '16']], ['[16*]c1ccc(O)cc1C', '[16*]c1ccc([16*])c(C)c1', ['16', '16']]] |
CCC(C)NC(=O)C(Sc1nnc(C(C)(C)C)n1N)C(C)C | {
"ESOL (logS)": -7.2445916,
"LogP": 2.3208,
"Molecular Weight": 327.49800000000005,
"QED": 0.6184332643806305
} | C15H29N5OS | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[8*]C(C)(C)C'] | [['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C(C)C', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])n1N', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
C[C@@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CCC2=O | {
"ESOL (logS)": -3.754051400000001,
"LogP": 3.7615000000000025,
"Molecular Weight": 270.37199999999996,
"QED": 0.6713225695961
} | C18H22O2 | ['C[C@@]12CCC3=C4CCC(=O)C=C4CC[C@@H]3[C@H]1CCC2=O'] | [] |
Cc1cc(S(=O)(=O)Nc2ccc(=O)n(C)c2)ccc1OC(C)C | {
"ESOL (logS)": -6.667244200000001,
"LogP": 2.28172,
"Molecular Weight": 336.4130000000001,
"QED": 0.9085513765490149
} | C16H20N2O4S | ['[12*]S(=O)(=O)c1ccc([16*])c(C)c1', '[5*]N[5*]', '[16*]c1ccc(=O)n(C)c1', '[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']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(C)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(=O)n(C)c1', ['5', '16']]] |
COc1cccc(Br)c1OC(=O)c1ccn(C)c(=O)c1 | {
"ESOL (logS)": -5.3232014,
"LogP": 2.3756000000000004,
"Molecular Weight": 338.15700000000004,
"QED": 0.6369283570511791
} | C14H12BrNO4 | ['[3*]OC', '[16*]c1cccc(Br)c1[16*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1cccc(Br)c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(Br)c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccn(C)c(=O)c1', ['6', '16']]] |
COc1c2cc(c(O[C@@H]3O[C@H](COC(=O)c4cc(O)c(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)c1OC)CCCC[C@H](O)CCc1ccc(O)c-2c1 | {
"ESOL (logS)": -9.160211,
"LogP": 2.2565,
"Molecular Weight": 672.6800000000001,
"QED": 0.13318707255270423
} | C34H40O14 | ['[3*]OC', '[16*]c1c2cc(c([16*])c1[16*])-c1cc(ccc1O)CC[C@@H](O)CCCC2', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(O)c(O)c(O)c1', '[3*]OC'] | [['[1*]C([6*])=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](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]OC', '[16*]c1c2cc(c([16*])c1[16*])-c1cc(ccc1O)CC[C@@H](O)CCCC2', ['3', '16']], ['[3*]O[3*]', '[16*]c1c2cc(c([16*])c1[16*])-c1cc(ccc1O)CC[C@@H](O)CCC... |
C/C(=N\NC(=N)N)c1ccc(C2CCCCC2)cc1 | {
"ESOL (logS)": -5.1849509,
"LogP": 2.941370000000001,
"Molecular Weight": 258.3689999999999,
"QED": 0.4427895745659789
} | C15H22N4 | ['[16*]c1ccc(/C(C)=N/NC(=N)N)cc1', '[15*]C1CCCCC1'] | [['[15*]C1CCCCC1', '[16*]c1ccc(/C(C)=N/NC(=N)N)cc1', ['15', '16']]] |
Cc1ncc2c(n1)CCCC2NC(=O)CCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.1715246000000015,
"LogP": 2.6401200000000005,
"Molecular Weight": 339.3950000000001,
"QED": 0.9268812517509967
} | C19H21N3O3 | ['[5*]NC1CCCc2nc(C)ncc21', '[1*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)CC[8*]', '[5*]NC1CCCc2nc(C)ncc21', ['1', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']]] |
CC1COCCN1C(=O)c1nc2ncc(Br)cn2n1 | {
"ESOL (logS)": -2.6772058000000003,
"LogP": 0.7476999999999996,
"Molecular Weight": 326.154,
"QED": 0.77314653627447
} | C11H12BrN5O2 | ['[5*]N1CCOCC1C', '[1*]C([6*])=O', '[14*]c1nc2ncc(Br)cn2n1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1C', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1nc2ncc(Br)cn2n1', ['6', '14']]] |
Cc1ccc(C(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)cc1 | {
"ESOL (logS)": -4.6962548,
"LogP": 2.9667200000000005,
"Molecular Weight": 296.326,
"QED": 0.8949735226915365
} | C17H16N2O3 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)C(C)O2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)NC(=O)C(C)O2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
Cc1cc(C2CCCN2Cc2nc(-c3cccs3)no2)on1 | {
"ESOL (logS)": -6.461513800000002,
"LogP": 3.4316200000000023,
"Molecular Weight": 316.3860000000001,
"QED": 0.7342950698418289
} | C15H16N4O2S | ['[14*]c1cc(C)no1', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cc(C)no1', ['13', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
COCC(NC(=O)c1cc(OC)ccc1Br)C(=O)OC | {
"ESOL (logS)": -6.8968624,
"LogP": 1.3754999999999997,
"Molecular Weight": 346.1770000000001,
"QED": 0.7880540847252435
} | C13H16BrNO5 | ['[3*]OC', '[1*]C(=O)C([4*])C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C([4*])C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(Br)c([16*])c1', ['3', '16']], ['[1*]C(=O)C([4*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)c([16*])c1', ['6', '16']]] |
Cc1ccccc1NC(=O)NC(C)c1nnc2ccccn12 | {
"ESOL (logS)": -5.335009800000001,
"LogP": 2.920420000000002,
"Molecular Weight": 295.346,
"QED": 0.780120569566344
} | C16H17N5O | ['[16*]c1ccccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1nnc2ccccn12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[4*]C([8*])C', '[14*]c1nnc2ccccn12', ['8', '14']]] |
CCc1cc2c(=O)c(-c3cc4c(cc3C)OCCO4)c(C)oc2c(COC(C)=O)c1OC(C)=O | {
"ESOL (logS)": -8.675482400000003,
"LogP": 4.398840000000003,
"Molecular Weight": 466.48600000000033,
"QED": 0.4028777729276748
} | C26H26O8 | ['[8*]CC', '[16*]c1cc2c(=O)c([16*])c(C)oc2c([16*])c1[16*]', '[16*]c1cc2c(cc1C)OCCO2', '[4*]C[8*]', '[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']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2c(=O)c([16*])c(C)oc2c([16*])c1[16*]', ['3', '16']], ['[8*]CC', '[16*]c1cc2c(=O)c([16*])c(C)oc2c([16*])c1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc2c(=O)c([16*])c(C)oc2c... |
CC(C)OCc1ccccc1CNC(=O)c1cccn1C | {
"ESOL (logS)": -7.605988,
"LogP": 2.8801000000000014,
"Molecular Weight": 286.375,
"QED": 0.8870392501611399
} | C17H22N2O2 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccn1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Fc1ccc2c(NCCCCCCCNc3c4c(nc5ccccc35)CCC4)c3c(nc2c1)CCC3 | {
"ESOL (logS)": -14.482031400000007,
"LogP": 7.374000000000006,
"Molecular Weight": 482.64700000000033,
"QED": 0.23166829553238233
} | C31H35FN4 | ['[16*]c1c2c(nc3cc(F)ccc13)CCC2', '[5*]N[5*]', '[4*]CCCCCCC[4*]', '[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCC2'] | [['[4*]CCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c2c(nc3cc(F)ccc13)CCC2', ['5', '16']], ['[5*]N[5*]', '[16*]c1c2c(nc3ccccc13)CCC2', ['5', '16']]] |
CN(CCCCCCCCN1C(=O)c2ccccc2C1=O)Cc1cccc(Cl)c1 | {
"ESOL (logS)": -13.749776200000005,
"LogP": 5.408600000000006,
"Molecular Weight": 412.96100000000024,
"QED": 0.3657419796252792
} | C24H29ClN2O2 | ['[5*]N([5*])C', '[4*]CCCCCCCC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]CCCCCCCC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCCCCCCC[8*]', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
Cc1ccc(C(=O)N2CCN(C(C)C(=O)N3CCOCC3)CC2)cc1 | {
"ESOL (logS)": -4.567822200000001,
"LogP": 1.0001200000000006,
"Molecular Weight": 345.44300000000015,
"QED": 0.8201662535931367
} | C19H27N3O3 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(F)ccc1C(=O)O | {
"ESOL (logS)": -6.489558600000001,
"LogP": 4.186700000000002,
"Molecular Weight": 342.24800000000005,
"QED": 0.7321332092379119
} | C15H10F4N2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[6*]C(=O)O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc(F)cc1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCC1(CC)Oc2ccc(O)cc2N(CCCC(=O)OC)C1=O | {
"ESOL (logS)": -7.5331606,
"LogP": 2.629600000000001,
"Molecular Weight": 321.37300000000005,
"QED": 0.8151773077387611
} | C17H23NO5 | ['[8*]CC', '[1*]C(=O)CCCN1C(=O)C([13*])([13*])Oc2ccc(O)cc21', '[8*]CC', '[3*]OC'] | [['[1*]C(=O)CCCN1C(=O)C([13*])([13*])Oc2ccc(O)cc21', '[3*]OC', ['1', '3']], ['[8*]CC', '[1*]C(=O)CCCN1C(=O)C([13*])([13*])Oc2ccc(O)cc21', ['8', '13']], ['[8*]CC', '[1*]C(=O)CCCN1C(=O)C([13*])([13*])Oc2ccc(O)cc21', ['8', '13']]] |
COc1cc(-c2c(C)cn(C(C)C)c(=O)c2C#N)ccc1O | {
"ESOL (logS)": -5.397735400000001,
"LogP": 2.990500000000002,
"Molecular Weight": 298.342,
"QED": 0.944819130851295
} | C17H18N2O3 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[9*]n1cc(C)c([16*])c(C#N)c1=O', '[8*]C(C)C'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[8*]C(C)C', '[9*]n1cc(C)c([16*])c(C#N)c1=O', ['8', '9']], ['[16*]c1ccc(O)c([16*])c1', '[9*]n1cc(C)c([16*])c(C#N)c1=O', ['16', '16']]] |
CCc1ccc(C(C)(C)NC(=O)c2ccc(C(=O)N(C)C)nc2C)cc1 | {
"ESOL (logS)": -7.558660800000002,
"LogP": 3.319320000000002,
"Molecular Weight": 353.46600000000007,
"QED": 0.8968227138046213
} | C21H27N3O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c(C)n1', ['6', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])(C)C'... |
CCc1ccc(C(=O)Nc2ccc(CNC(N)=O)cc2)o1 | {
"ESOL (logS)": -6.3508158,
"LogP": 2.2626,
"Molecular Weight": 287.319,
"QED": 0.7863816009611347
} | C15H17N3O3 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', [... |
CCOCCOC(=O)CN1CCNc2ccccc21 | {
"ESOL (logS)": -6.4666809999999995,
"LogP": 1.4981999999999995,
"Molecular Weight": 264.325,
"QED": 0.6230714227298184
} | C14H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCNc2ccccc21'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N1CCNc2ccccc21', ['4', '5']]] |
CNc1ncc(CN(C)c2cc(OC)ncn2)cn1 | {
"ESOL (logS)": -5.226445200000001,
"LogP": 0.9533,
"Molecular Weight": 260.301,
"QED": 0.8573474540619364
} | C12H16N6O | ['[5*]NC', '[14*]c1ncc([16*])cn1', '[4*]C[8*]', '[5*]N([5*])C', '[14*]c1cc([14*])ncn1', '[3*]OC'] | [['[3*]OC', '[14*]c1cc([14*])ncn1', ['3', '14']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]NC', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[5*]N([5*])C', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ncc([16*])cn1', ['8', '16']]] |
Cn1cc(Cl)c(C(=O)Nc2ccn(CC#N)n2)n1 | {
"ESOL (logS)": -3.8978955999999996,
"LogP": 1.04588,
"Molecular Weight": 264.676,
"QED": 0.8971917152743615
} | C10H9ClN6O | ['[14*]c1nn(C)cc1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[8*]CC#N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1Cl', ['6', '14']], ['[8*]CC#N', '[9*]n1ccc([14*])n1', ['8', '9']]] |
Cn1ncc2c1CCC[C@@H]2[NH2+]C[C@]1(O)CCc2ccccc21 | {
"ESOL (logS)": -4.332929,
"LogP": 1.1949000000000005,
"Molecular Weight": 298.41,
"QED": 0.8943187679754141
} | C18H24N3O+ | ['[5*][NH2+][C@H]1CCCc2c1cnn2C', '[4*]C[C@]1(O)CCc2ccccc21'] | [['[4*]C[C@]1(O)CCc2ccccc21', '[5*][NH2+][C@H]1CCCc2c1cnn2C', ['4', '5']]] |
O=[N+]([O-])c1cccc(OC[C@H]2CSc3ccccc32)c1 | {
"ESOL (logS)": -6.751261,
"LogP": 3.863100000000002,
"Molecular Weight": 287.34,
"QED": 0.6325791608591552
} | C15H13NO3S | ['[16*]c1cccc([N+](=O)[O-])c1', '[3*]O[3*]', '[4*]C[C@H]1CSc2ccccc21'] | [['[3*]O[3*]', '[4*]C[C@H]1CSc2ccccc21', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([N+](=O)[O-])c1', ['3', '16']]] |
Cc1ccc(CNC(=O)N2CC[C@@H](C)[C@@H](O)C2)cc1F | {
"ESOL (logS)": -4.0833712,
"LogP": 2.04642,
"Molecular Weight": 280.34299999999996,
"QED": 0.8708369285140781
} | C15H21FN2O2 | ['[16*]c1ccc(C)c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CC[C@@H](C)[C@@H](O)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC[C@@H](C)[C@@H](O)C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)c(F)c1', ['8', '16']]] |
Cc1cc(C(F)(F)F)cc(=O)n1CC(=O)N(C)C | {
"ESOL (logS)": -3.5439757999999997,
"LogP": 1.2637199999999997,
"Molecular Weight": 262.231,
"QED": 0.8049830957722188
} | C11H13F3N2O2 | ['[9*]n1c(C)cc([16*])cc1=O', '[8*]C(F)(F)F', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)cc([16*])cc1=O', ['8', '9']], ['[8*]C(F)(F)F', '[9*]n1c(C)cc([16*])cc1=O', ['8', '16']]] |
Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)OC(=O)NC2CCCCC2)nc1C(=O)O | {
"ESOL (logS)": -12.925918800000005,
"LogP": 4.781620000000004,
"Molecular Weight": 537.6610000000005,
"QED": 0.2935731271691701
} | C29H39N5O5 | ['[14*]c1nc([14*])c(C)[nH]1', '[4*][C@@H]([8*])C[8*]', '[16*]c1cn(C)c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[6*]C(=O)O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', ['3', '4']], ['[4*][C@@H]([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[6*]C(=O)O', '[1... |
CC#CCNC(=O)NCC(C)(C)CC1CCOCC1 | {
"ESOL (logS)": -6.283221,
"LogP": 2.1518000000000006,
"Molecular Weight": 266.38499999999993,
"QED": 0.7491629012123847
} | C15H26N2O2 | ['[4*]CC#CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(C)(C)C[8*]', '[15*]C1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#CC', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)(C)C[8*]', '[15*]C1CCOCC1', ['8', '15']]] |
O=C(/C=C/c1cccc(S(=O)(=O)c2ccccn2)c1)NO | {
"ESOL (logS)": -5.1276174,
"LogP": 1.433,
"Molecular Weight": 304.327,
"QED": 0.5058798297060533
} | C14H12N2O4S | ['[7*]=CC(=O)NO', '[7*]=Cc1cccc(S(=O)(=O)c2ccccn2)c1'] | [['[7*]=CC(=O)NO', '[7*]=Cc1cccc(S(=O)(=O)c2ccccn2)c1', ['7', '7']]] |
COc1cc2oc(=O)c(CC(=O)N3CCN(CCO)CC3)c(C)c2cc1Cl | {
"ESOL (logS)": -6.434825600000001,
"LogP": 1.4424199999999996,
"Molecular Weight": 394.85500000000013,
"QED": 0.772566947475707
} | C19H23ClN2O5 | ['[3*]OC', '[16*]c1cc2oc(=O)c([16*])c(C)c2cc1Cl', '[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]OC', '[16*]c1cc2oc(=O)c([16*])c(C)c2cc1Cl', ['3', '16']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cc2oc(=O)c([16*])c(C)c2cc1Cl', ['8', '16']]] |
O=C(O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(/N=N/c4ccccc4)cc2)C3=O)cc1 | {
"ESOL (logS)": -10.480398000000005,
"LogP": 5.853100000000005,
"Molecular Weight": 490.47500000000014,
"QED": 0.2586300501806726
} | C28H18N4O5 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[16*]c1ccc(/N=N/c2ccccc2)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[10*]N1C(=O)c2ccc([16*])cc2C1=O', ['6', '16']], ['[10*]N1C(=O)c2ccc([16*])cc2C1=O', '[16*]c1ccc(/N=N/c2ccccc2)cc1', ['10', '16']]] |
CCCCOC(=O)CCC[C@H]1[C@H]2CCCN3CCC[C@H](CN1C(=O)c1ccc(N(CCCl)CCCl)cc1)[C@@H]23 | {
"ESOL (logS)": -16.296502800000006,
"LogP": 5.799200000000007,
"Molecular Weight": 566.6140000000003,
"QED": 0.17172482122739688
} | C30H45Cl2N3O3 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C(=O)CCC[8*]', '[5*]N1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@@H]1[13*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CCCl', '[4*]CCCl'] | [['[1*]C(=O)CCC[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1C[C@H]2CCCN3CCC[C@@H]([C@H]23)[C@@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['... |
Cc1nccn1-c1ccccc1CN1CC2(CCOC2)CCC1=O | {
"ESOL (logS)": -5.520741,
"LogP": 2.7098200000000006,
"Molecular Weight": 325.4120000000001,
"QED": 0.871593863386351
} | C19H23N3O2 | ['[9*]n1ccnc1C', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[10*]N1CC2(CCOC2)CCC1=O'] | [['[8*]C[8*]', '[10*]N1CC2(CCOC2)CCC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1ccnc1C', '[16*]c1ccccc1[16*]', ['9', '16']]] |
Cl.O=C1Cc2c(-c3ccccc3)cc(-c3ccc(OCCCCN4CCOCC4)c(Cl)c3)nc2-c2ccccc2N1 | {
"ESOL (logS)": -13.525884200000007,
"LogP": 7.143600000000007,
"Molecular Weight": 590.5510000000005,
"QED": 0.2211362366022783
} | C33H33Cl2N3O3 | ['Cl', '[14*]c1cc([16*])c2c(n1)-c1ccccc1NC(=O)C2', '[16*]c1ccccc1', '[16*]c1ccc([16*])c(Cl)c1', '[3*]O[3*]', '[4*]CCCC[4*]', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[14*]c1cc([16*])c2c(n1)-c1ccccc1NC(=O)C2', '[16*]c1ccc([16*])c(Cl)c1', ['14', '16']], ['[14*]c1cc([16*])c2c(n1)-c1ccccc1NC(=O)C2', '[16*]c1ccccc1', ['16', '16']]] |
Cc1ccc(-n2nc(C3CN(Cc4cocn4)C3)cc2NC(=O)c2cnn3cccnc23)cc1 | {
"ESOL (logS)": -8.367628400000001,
"LogP": 3.0631200000000014,
"Molecular Weight": 454.49400000000014,
"QED": 0.42022514447086645
} | C24H22N8O2 | ['[16*]c1ccc(C)cc1', '[9*]n1nc([14*])cc1[14*]', '[5*]N1CC([15*])C1', '[4*]C[8*]', '[14*]c1cocn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnn2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cnn2cccnc12', ['6', '16']], ['[4*]C[8*]', '[14*]c1cocn1', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']], ['[9*]n1nc([... |
CCN(CC)C(=O)CCC(=O)Oc1cc(F)cc(F)c1 | {
"ESOL (logS)": -7.437642,
"LogP": 2.5188000000000006,
"Molecular Weight": 285.28999999999996,
"QED": 0.5957645848576366
} | C14H17F2NO3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C(=O)CCC([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1cc(F)cc(F)c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']]] |
Cc1ccc2nc(NCCNC(=O)c3cnccn3)c(C#N)cc2c1 | {
"ESOL (logS)": -6.362159400000001,
"LogP": 2.0467999999999997,
"Molecular Weight": 332.36700000000013,
"QED": 0.693082911669374
} | C18H16N6O | ['[14*]c1nc2ccc(C)cc2cc1C#N', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]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*]', '[14*]c1nc2ccc(C)cc2cc1C#N', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
COc1cccc(C)c1NC(=O)C1CCC(NC(=O)N2CCCC2)C1 | {
"ESOL (logS)": -6.448965200000003,
"LogP": 2.916220000000002,
"Molecular Weight": 345.4430000000002,
"QED": 0.8813367029913017
} | C19H27N3O3 | ['[3*]OC', '[16*]c1cccc(C)c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC([15*])C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[3*]OC', '[16*]c1cccc(C)c1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCC([... |
COc1ccc(/C=N/n2cnnc2SCCO)cc1 | {
"ESOL (logS)": -6.2672684,
"LogP": 1.2532999999999999,
"Molecular Weight": 278.337,
"QED": 0.6357893439738782
} | C12H14N4O2S | ['[3*]OC', '[14*]c1nncn1/N=C/c1ccc([16*])cc1', '[11*]S[11*]', '[4*]CCO'] | [['[3*]OC', '[14*]c1nncn1/N=C/c1ccc([16*])cc1', ['3', '16']], ['[4*]CCO', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nncn1/N=C/c1ccc([16*])cc1', ['11', '14']]] |
CCC(C)NC(=O)c1cc2ccccc2c(=O)s1 | {
"ESOL (logS)": -5.1739192,
"LogP": 2.7898000000000014,
"Molecular Weight": 261.346,
"QED": 0.9231051581894142
} | C14H15NO2S | ['[4*]C(C)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2c(=O)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2c(=O)s1', ['6', '14']]] |
CCCCNC(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -6.132856600000001,
"LogP": 2.979000000000001,
"Molecular Weight": 256.143,
"QED": 0.8242066992327439
} | C11H14BrNO | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
CC1CCCN1Cc1ccc(-c2ccc3c(=O)cc(CCc4cccc(F)c4F)n(CC(=O)N(C)Cc4ccc(-c5ccc(C(F)(F)F)cc5)cc4)c3n2)cc1.O=C(O)C(O)C(O)C(=O)O | {
"ESOL (logS)": -19.63432500000001,
"LogP": 7.333000000000012,
"Molecular Weight": 914.9250000000006,
"QED": 0.0811028263260545
} | C49H47F5N4O8 | ['[5*]N1CCCC1C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])cc(=O)c2ccc([14*])nc21', '[8*]CC[8*]', '[16*]c1cccc(F)c1F', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', 'O=C(O)C(O)C(O)C(=O)O'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC1C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])cc(=O)c2ccc([14*])nc21', ['8', '9']], ['[8*]CC[8*]', '[9*]n1c([14*])cc(=O)c2ccc([14*])nc21', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', ... |
COc1ccc(OC)c(C2CC(=O)N3CN(c4cccc(Cl)c4C)CSC3=C2C#N)c1 | {
"ESOL (logS)": -8.308608400000004,
"LogP": 4.885100000000005,
"Molecular Weight": 455.9670000000002,
"QED": 0.6538423575275834
} | C23H22ClN3O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N1CSC2=C(C#N)C([15*])CC(=O)N2C1', '[16*]c1cccc(Cl)c1C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CSC2=C(C#N)C([15*])CC(=O)N2C1', '[16*]c1cccc(Cl)c1C', ['5', '16']], ['[5*]N1CSC2=C(C#N)C([15*])CC(=O)N2C1', '[16*]c1ccc([16*])c([16*])c1', ['15', '16']]] |
Cc1ccc(CNC(=O)COC(=O)c2cccc(F)c2)cc1 | {
"ESOL (logS)": -6.786777000000001,
"LogP": 2.6073200000000005,
"Molecular Weight": 301.317,
"QED": 0.863720222000754
} | C17H16FNO3 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COc1ccc(Cl)cc1CNC(=O)c1csnc1C | {
"ESOL (logS)": -6.227447400000001,
"LogP": 3.043520000000001,
"Molecular Weight": 296.77900000000005,
"QED": 0.9432608691283414
} | C13H13ClN2O2S | ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1csnc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1csnc1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
CCc1ccc(C(=O)[C@H](C#N)c2nc(-c3ccc(C#N)cc3)cs2)o1 | {
"ESOL (logS)": -8.024047600000001,
"LogP": 4.3272600000000025,
"Molecular Weight": 347.399,
"QED": 0.6407666202286552
} | C19H13N3O2S | ['[8*]CC', '[14*]c1ccc([14*])o1', '[6*]C(=O)[C@@H]([8*])C#N', '[14*]c1csc([14*])n1', '[16*]c1ccc(C#N)cc1'] | [['[6*]C(=O)[C@@H]([8*])C#N', '[14*]c1ccc([14*])o1', ['6', '14']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']], ['[6*]C(=O)[C@@H]([8*])C#N', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C#N)cc1', ['14', '16']]] |
C[C@H]1CN(CCCc2ccccc2)[C@@H]2C[C@@H](NC(=O)C3(c4cccc5ccccc45)CCCC3)C[C@@]1(c1cccc(O)c1)C2 | {
"ESOL (logS)": -14.055994000000009,
"LogP": 7.91700000000001,
"Molecular Weight": 586.8200000000004,
"QED": 0.22057547496886545
} | C40H46N2O2 | ['[5*]N1C[C@H](C)[C@@]2([15*])C[C@H]([15*])C[C@@H]1C2', '[4*]CCC[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCC1', '[16*]c1cccc2ccccc12', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N1C[C@H](C)[C@@]2([15*])C[C@H]([15*])C[C@@H]1C2', ['4', '5']], ['[5*]N[5*]', '[5*]N1C[C@H](C)[C@@]2([15*])C[C@H]([15*])C[C@@H]1C2', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[15*... |
CCCC(C)NC(=O)c1cn(C)nc1-c1cccnc1 | {
"ESOL (logS)": -6.4108974000000005,
"LogP": 2.4005,
"Molecular Weight": 272.35200000000003,
"QED": 0.9088607507390798
} | C15H20N4O | ['[4*]C(C)CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1cccnc1', ['14', '16']]] |
Cc1ccc(C(=O)N2CCc3ncnc(C)c3CC2)cn1 | {
"ESOL (logS)": -3.1560986,
"LogP": 1.72944,
"Molecular Weight": 282.347,
"QED": 0.7989750953524477
} | C16H18N4O | ['[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[5*]N1CCc2ncnc(C)c2CC1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ncnc(C)c2CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']]] |
C/C(=N\OCCOc1ccc(C[C@H]2CO[C@@](C)(C(=O)O)OC2)cc1)c1cccnc1 | {
"ESOL (logS)": -10.373364600000002,
"LogP": 2.9075000000000015,
"Molecular Weight": 414.4580000000001,
"QED": 0.38254899563500633
} | C22H26N2O6 | ['[3*]O/N=C(\\C)c1cccnc1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[13*][C@]1(C)OC[C@H]([15*])CO1', '[6*]C(=O)O'] | [['[3*]O/N=C(\\C)c1cccnc1', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[6*]C(=O)O', '[13*][C@]1(C)OC[C@H]([15*])CO1', ['6', '13']], ['[8*]C[8*]', '[13*][C@]1(C)OC[C@H]([15*])CO1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16... |
NS(=O)(=O)c1ccc(NC(S)=NCc2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -6.428145400000002,
"LogP": 2.8853000000000018,
"Molecular Weight": 355.87200000000007,
"QED": 0.4476186625467779
} | C14H14ClN3O2S2 | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]NC(S)=NC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[5*]NC(S)=NC[8*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']], ['[5*]NC(S)=NC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CCN1CCN(Cc2cnc(Nc3ncnc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c3F)cn2)CC1 | {
"ESOL (logS)": -10.236186200000004,
"LogP": 4.331920000000004,
"Molecular Weight": 507.5930000000003,
"QED": 0.3955496368503822
} | C26H31F2N9 | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1cnc([14*])cn1', '[5*]N[5*]', '[14*]c1ncnc([14*])c1F', '[9*]n1c(C)nc2c(F)cc([16*])cc21', '[8*]C(C)C'] | [['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1F', ['5', '14']], ['[8*]C(C)C', '[9*]n1c(C)nc2c(F)cc([16*])cc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1cnc([14*])cn1', ['8', '14']], ['[14*... |
COCCOc1ncccc1C(=O)Nc1ccc(-c2cc[nH]n2)cc1 | {
"ESOL (logS)": -8.3878714,
"LogP": 2.749200000000001,
"Molecular Weight": 338.367,
"QED": 0.6466981841785017
} | C18H18N4O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']], ['[14*]c1cc[nH]n1', '[16*]c1ccc([16*])cc... |
CC(=O)c1ccc(NC(=O)c2cncc(N)c2C)cc1 | {
"ESOL (logS)": -4.8627704,
"LogP": 2.4271200000000004,
"Molecular Weight": 269.304,
"QED": 0.8378866814998817
} | C15H15N3O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cncc(N)c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cncc(N)c1C', ['6', '16']]] |
CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]4Cc5snnc5[C@@]4(C)CC[C@@H]32)C1 | {
"ESOL (logS)": -6.4964464000000035,
"LogP": 4.916300000000005,
"Molecular Weight": 388.57700000000017,
"QED": 0.6751436084617961
} | C22H32N2O2S | ['[1*]C(=O)CC', '[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)c4nnsc4C[C@@H]32)C1'] | [['[1*]C(=O)CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)c4nnsc4C[C@@H]32)C1', ['3', '15']]] |
Cc1cc(NCc2cc(Nc3ccnc4cc(Cl)ccc34)ccc2F)nc(N2CCN(C)CC2)n1 | {
"ESOL (logS)": -10.033341000000005,
"LogP": 5.233220000000005,
"Molecular Weight": 492.00200000000035,
"QED": 0.382297819545279
} | C26H27ClFN7 | ['[14*]c1cc(C)nc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', '[5*]N1CCN(C)CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N1CCN(C)CC1', '[14*]c1cc(C)nc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]... |
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C | {
"ESOL (logS)": -13.699782600000002,
"LogP": 3.735700000000003,
"Molecular Weight": 853.9180000000001,
"QED": 0.12978619445124503
} | C47H51NO14 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3([15*])[C@H]2[C@H]([15*])[C@]2(O)C[C@H]([15*])C(C)=C1C2(C)C', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(=O)[C@H](O)[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](O)[C@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1C(=O)[C@]2(C)[C@@H](O)CC3OC[C@@]3([15*])[C@H]2[C@H]([15*])[C... |
COc1ccccc1C(C#N)NC(=O)CCOc1ccccc1F | {
"ESOL (logS)": -8.605823000000001,
"LogP": 2.984280000000002,
"Molecular Weight": 328.34299999999996,
"QED": 0.8480021942492413
} | C18H17FN2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C#N', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C#N', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Fc1cccc(CN2CCN(c3noc(-c4ccccc4)n3)CC2)c1 | {
"ESOL (logS)": -6.582670200000002,
"LogP": 3.1979000000000015,
"Molecular Weight": 338.3860000000001,
"QED": 0.7309389518833365
} | C19H19FN4O | ['[16*]c1cccc(F)c1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1noc([14*])n1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1noc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(NC(=O)CCCOC2CCCC2)c(N)c1 | {
"ESOL (logS)": -8.298588800000001,
"LogP": 2.9553000000000003,
"Molecular Weight": 292.37899999999996,
"QED": 0.5983357782190118
} | C16H24N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(N)c1', ['5', '16']]] |
CN(CCCCNC(=O)Nc1ccc(C#N)cc1)c1ccccc1 | {
"ESOL (logS)": -8.954673800000002,
"LogP": 3.5963800000000017,
"Molecular Weight": 322.4120000000001,
"QED": 0.7654023753628374
} | C19H22N4O | ['[5*]N([5*])C', '[4*]CCCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']]] |
CC(Nc1nccc(N2C(=O)OCC2[C@@H](C)O)n1)c1nc(-c2cccc(OCC(F)(F)F)c2)no1 | {
"ESOL (logS)": -10.141950000000001,
"LogP": 3.3468000000000018,
"Molecular Weight": 494.4300000000002,
"QED": 0.4798100475337172
} | C21H21F3N6O5 | ['[4*]C([8*])C', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[10*]N1C(=O)OCC1[13*]', '[8*][C@@H](C)O', '[14*]c1noc([14*])n1', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[8*][C@@H](C)O', '[10*]N1C(=O)OCC1[13*]', ['8', '13']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[10*]N1C(=O)OC... |
Nc1cccc(S(=O)(=O)N(Cc2ccccc2)c2ccc(Oc3ccccc3)cc2)c1 | {
"ESOL (logS)": -10.796937800000002,
"LogP": 5.456600000000004,
"Molecular Weight": 430.52900000000017,
"QED": 0.3954409844671139
} | C25H22N2O3S | ['[12*]S(=O)(=O)c1cccc(N)c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc(N)c1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCc1cccnc1)c1cc(-c2ccc(Cl)c(Cl)c2)on1 | {
"ESOL (logS)": -7.132013800000002,
"LogP": 3.9734000000000025,
"Molecular Weight": 348.189,
"QED": 0.7745877078853682
} | C16H11Cl2N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[14*]c1cc([14*])on1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1cc([14*])on1', '[16*]c1ccc(Cl)c(Cl)c1', ['14', '16']]] |
Cn1ccc(NC(=O)CC(c2ccccc2)c2ccccc2)n1 | {
"ESOL (logS)": -7.425266200000001,
"LogP": 3.5808000000000018,
"Molecular Weight": 305.38100000000003,
"QED": 0.7829083921622408
} | C19H19N3O | ['[14*]c1ccn(C)n1', '[5*]N[5*]', '[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)CC([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C[NH2+][C@H]1[C@@H](Oc2ccc(F)cc2F)CCC1(C)C | {
"ESOL (logS)": -4.8363792,
"LogP": 2.0940000000000007,
"Molecular Weight": 256.3159999999999,
"QED": 0.8801767126551066
} | C14H20F2NO+ | ['[5*][NH2+]C', '[15*][C@H]1CCC(C)(C)[C@H]1[15*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1F'] | [['[3*]O[3*]', '[15*][C@H]1CCC(C)(C)[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1F', ['3', '16']], ['[5*][NH2+]C', '[15*][C@H]1CCC(C)(C)[C@H]1[15*]', ['5', '15']]] |
CC[C@@H](C)C(=O)N(CC(C)C)CC(C)C | {
"ESOL (logS)": -7.535916,
"LogP": 3.1731000000000016,
"Molecular Weight": 213.36499999999998,
"QED": 0.6633854542500012
} | C13H27NO | ['[1*]C(=O)[C@H](C)CC', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[4*]CC(C)C'] | [['[1*]C(=O)[C@H](C)CC', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']]] |
CCOC(=O)c1[nH]c(C)c(S(=O)(=O)NCc2cccs2)c1C | {
"ESOL (logS)": -7.4205316,
"LogP": 2.3482399999999997,
"Molecular Weight": 342.44200000000006,
"QED": 0.7888442845371687
} | C14H18N2O4S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1c(C)[nH]c([14*])c1C', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)[nH]c([14*])c1C', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1c(C)[nH]c([14*])c1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCOc1ccc(C(=O)OCC2CCCCO2)cc1 | {
"ESOL (logS)": -6.6858462,
"LogP": 2.8112000000000013,
"Molecular Weight": 264.3209999999999,
"QED": 0.7670668011278993
} | C15H20O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCCO1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']]] |
Cc1ccoc1C(=O)OCc1nnc2n(C)c(=O)c3ccccc3n12 | {
"ESOL (logS)": -4.7885632,
"LogP": 1.8396199999999998,
"Molecular Weight": 338.32300000000004,
"QED": 0.5293806247687942
} | C17H14N4O4 | ['[14*]c1occc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nnc2n(C)c(=O)c3ccccc3n12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1occc1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1nnc2n(C)c(=O)c3ccccc3n12', ['8', '14']]] |
Cc1cc2c(nc1C(O)c1ccccc1)CCCCC2 | {
"ESOL (logS)": -5.136297000000002,
"LogP": 3.7406200000000025,
"Molecular Weight": 267.372,
"QED": 0.8407947473087084
} | C18H21NO | ['[14*]c1nc2c(cc1C)CCCCC2', '[8*]C([8*])O', '[16*]c1ccccc1'] | [['[8*]C([8*])O', '[14*]c1nc2c(cc1C)CCCCC2', ['8', '14']], ['[8*]C([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
O=C(C[n+]1ccn(C(c2ccccc2)c2cc3ccccc3oc2=O)c1)c1ccc(C(F)(F)F)cc1.[Br-] | {
"ESOL (logS)": -9.0741394,
"LogP": 2.4254000000000007,
"Molecular Weight": 569.3770000000002,
"QED": 0.17953269785423037
} | C28H20BrF3N2O3 | ['[6*]C(=O)C[n+]1ccn([9*])c1', '[8*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1cc2ccccc2oc1=O', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[Br-]'] | [['[6*]C(=O)C[n+]1ccn([9*])c1', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C([8*])[8*]', '[6*]C(=O)C[n+]1ccn([9*])c1', ['8', '9']], ['[8*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1cc2ccccc2oc1=O', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN(C)C1CCc2cc(O)c(O)cc2C1 | {
"ESOL (logS)": -2.4906135999999996,
"LogP": 1.5166999999999997,
"Molecular Weight": 207.273,
"QED": 0.6860882157322059
} | C12H17NO2 | ['[5*]N(C)C', '[15*]C1CCc2cc(O)c(O)cc2C1'] | [['[5*]N(C)C', '[15*]C1CCc2cc(O)c(O)cc2C1', ['5', '15']]] |
Cc1ccc(NC(=O)c2cccc(NC(=O)NC(C)C)c2)nc1 | {
"ESOL (logS)": -6.339211200000001,
"LogP": 3.172220000000001,
"Molecular Weight": 312.37300000000005,
"QED": 0.8105605155129665
} | C17H20N4O2 | ['[14*]c1ccc(C)cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[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*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6',... |
O=C1NC(=O)c2ccccc2/C1=C/NCc1ccc(O)c(O)c1 | {
"ESOL (logS)": -4.3339707999999995,
"LogP": 1.4984999999999997,
"Molecular Weight": 310.309,
"QED": 0.39109594216010884
} | C17H14N2O4 | ['[5*]N/C=C1\\C(=O)NC(=O)c2ccccc21', '[4*]C[8*]', '[16*]c1ccc(O)c(O)c1'] | [['[4*]C[8*]', '[5*]N/C=C1\\C(=O)NC(=O)c2ccccc21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(O)c(O)c1', ['8', '16']]] |
CCCc1cc(C(=O)N2CCC2c2nc(-c3cccnc3)no2)no1 | {
"ESOL (logS)": -6.857360000000001,
"LogP": 2.659300000000001,
"Molecular Weight": 339.355,
"QED": 0.704404219126503
} | C17H17N5O3 | ['[8*]CCC', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N1CCC1[13*]', '[14*]c1noc([14*])n1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]CCC', '[14*]c1cc([14*])on1', ['8', '14']], ['[5*]N1CCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CCn1nccc1C(=O)Nc1nc(-c2cccs2)cs1 | {
"ESOL (logS)": -6.329669000000001,
"LogP": 3.340300000000002,
"Molecular Weight": 304.4,
"QED": 0.8039033145466535
} | C13H12N4OS2 | ['[8*]CC', '[9*]n1nccc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nccc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nccc1[14*]', ['8', '9']], ['[14*]c1csc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
Cc1ccc(NC(=O)c2ccc(NCCN)c([N+](=O)[O-])c2)cc1Cl | {
"ESOL (logS)": -7.9175956,
"LogP": 3.179520000000001,
"Molecular Weight": 348.7900000000001,
"QED": 0.5481742141573253
} | C16H17ClN4O3 | ['[16*]c1ccc(C)c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[5*]N[5*]', '[4*]CCN'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['6', '16']]] |
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