smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)Nc1nc2ccc(C(=O)NCCO)cc2s1 | {
"ESOL (logS)": -4.6191742,
"LogP": 0.9767999999999997,
"Molecular Weight": 279.32099999999997,
"QED": 0.7776143454351224
} | C12H13N3O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2s1', ['6', '16']]] |
c1cncc(-c2cc3c(-c4cccc(N5CCC(C6CCNCC6)CC5)n4)n[nH]c3cn2)c1 | {
"ESOL (logS)": -7.704992400000003,
"LogP": 4.297900000000002,
"Molecular Weight": 439.56700000000023,
"QED": 0.49341520363383196
} | C26H29N7 | ['[16*]c1cccnc1', '[14*]c1cc2c([14*])n[nH]c2cn1', '[14*]c1cccc([14*])n1', '[5*]N1CCC(C2CCNCC2)CC1'] | [['[5*]N1CCC(C2CCNCC2)CC1', '[14*]c1cccc([14*])n1', ['5', '14']], ['[14*]c1cc2c([14*])n[nH]c2cn1', '[14*]c1cccc([14*])n1', ['14', '14']], ['[14*]c1cc2c([14*])n[nH]c2cn1', '[16*]c1cccnc1', ['14', '16']]] |
O=C(NCc1ccccc1CO)Nc1nc2ccccc2s1 | {
"ESOL (logS)": -6.240457400000001,
"LogP": 3.1103000000000014,
"Molecular Weight": 313.382,
"QED": 0.6926267457741311
} | C16H15N3O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]CO', '[5*]N[5*]', '[14*]c1nc2ccccc2s1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]CO', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1ccsc1C(=O)NC(c1ccc(F)cc1)c1nccn1C | {
"ESOL (logS)": -6.6848476,
"LogP": 3.448520000000001,
"Molecular Weight": 329.4000000000001,
"QED": 0.7967911219034084
} | C17H16FN3OS | ['[14*]c1sccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', '[14*]c1nccn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sccc1C', ['6', '14']], ['[4*]C([8*])[8*]', '[14*]c1nccn1C', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
c1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -6.408624200000001,
"LogP": 3.187400000000002,
"Molecular Weight": 311.38100000000003,
"QED": 0.9411612066593474
} | C19H21NO3 | ['[16*]c1ccccc1', '[15*][C@@H]1CCNC[C@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[4*]C[8*]', '[15*][C@@H]1CCNC[C@H]1[15*]', ['8', '15']], ['[15*][C@@H]1CCNC[C@H]1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CCSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2 | {
"ESOL (logS)": -4.656261200000001,
"LogP": 3.1910000000000016,
"Molecular Weight": 288.37600000000003,
"QED": 0.8563861032793156
} | C14H16N4OS | ['[4*]CC', '[11*]S[11*]', '[14*]c1nnc2c(n1)OC(C)(C)Nc1ccccc1-2'] | [['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc2c(n1)OC(C)(C)Nc1ccccc1-2', ['11', '14']]] |
C/C(=C/C=C/[C@H]1CCC(=O)N1CCc1ccc(C(=O)O)cc1)CC1CCCC1 | {
"ESOL (logS)": -11.078092200000004,
"LogP": 5.0011000000000045,
"Molecular Weight": 381.5160000000002,
"QED": 0.6447002192619111
} | C24H31NO3 | ['[7*]=C(C)C[8*]', '[7*]=CC=[7*]', '[7*]=C[C@H]1CCC(=O)N1[10*]', '[8*]CC[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[15*]C1CCCC1'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=C(C)C[8*]', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=C[C@H]1CCC(=O)N1[10*]', ['7', '7']], ['[8*]CC[8*]', '[7*]=C[C@H]1CCC(=O)N1[10*]', ['8', '10']], ['[7*]=C(C)C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']... |
Cc1cc2c(cc1F)c(C(N)=O)c(-c1ccc(NS(=O)(=O)C(C)(C)C)cc1)n2-c1ccccc1 | {
"ESOL (logS)": -9.509373000000004,
"LogP": 5.384120000000004,
"Molecular Weight": 479.5770000000002,
"QED": 0.4021294874238985
} | C26H26FN3O3S | ['[9*]n1c([14*])c([16*])c2cc(F)c(C)cc21', '[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)C(C)(C)C', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)C(C)(C)C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[9*]n1c([14*])c([16*])c2cc(F)c(C)cc21', ['6', '16']], ['[9*]n1c([14*])c([16*])c2cc(F)c(C)cc21', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1c([14*])c([16*])c2cc(F)c(C)cc21', '[16*]c1ccc([16*])cc1', ['14... |
O=C(Nc1ccc(-c2ccnc(N3CCOCC3)n2)cc1)Nc1ccc(Cl)c(-c2ccccc2)c1 | {
"ESOL (logS)": -9.836143000000003,
"LogP": 5.944600000000005,
"Molecular Weight": 485.975,
"QED": 0.36519287920847804
} | C27H24ClN5O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1ccnc([14*])n1', '[5*]N1CCOCC1', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[1... |
CCN(CC)c1ncc(CN2CCN(c3cccs3)CC2)s1 | {
"ESOL (logS)": -8.095476000000001,
"LogP": 3.373000000000003,
"Molecular Weight": 336.5300000000001,
"QED": 0.8064412888822614
} | C16H24N4S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1cccs1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1cccs1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']]] |
COc1ccc(O[C@@H]2O[C@H](CO[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(=O)CO)[C@H]([C@H](O)[C@H](O)CNC(=O)c4ccc(-c5ccc(C(=O)O)cc5)cc4)O3)[C@H](O)[C@H](O)[C@H]2O)cc1 | {
"ESOL (logS)": -13.590439200000006,
"LogP": -2.1769999999999934,
"Molecular Weight": 816.7660000000004,
"QED": 0.07323183058637615
} | C38H44N2O18 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[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*]', '[13*][C@@H]1OC([13*])([13*])C[C@H](O)[C@H]1[15*]', '[6*]C(=O)O', '[5*]N[5*]', '[1*]C(=O)CO', '[4*]C[C@@H](O)[C@H]([8*])O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*... | [['[1*]C(=O)CO', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1OC([13*])([13*])C[C@H](O)[C@H]1[15*]', ['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*]c1ccc([16*])cc1',... |
COc1ccccc1N1C(=O)S/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O | {
"ESOL (logS)": -7.035334800000003,
"LogP": 3.844300000000003,
"Molecular Weight": 356.3590000000001,
"QED": 0.46955344755680084
} | C17H12N2O5S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccc([N+](=O)[O-])cc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[7*]=C1SC(=O)N([10*])C1=O', '[7*]=Cc1ccc([N+](=O)[O-])cc1', ['7', '7']], ['[7*]=C1SC(=O)N([10*])C1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
COc1ccc2[nH]c(SC(C)C(=O)NC3(C#N)CCCCC3)nc2c1 | {
"ESOL (logS)": -7.439206800000003,
"LogP": 3.3947800000000017,
"Molecular Weight": 358.4670000000002,
"QED": 0.799560860944549
} | C18H22N4O2S | ['[3*]OC', '[14*]c1nc2cc([16*])ccc2[nH]1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[15*]C1(C#N)CCCCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2cc([16*])ccc2[nH]1', ['3', '16']], ['[15*]C1(C#N)CCCCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2cc([16*])ccc2[nH]1', ['11', '14']]] |
O=C(Nc1nc2ccccc2s1)c1cccc2c1CN(c1ccc(-c3cnn(Cc4ccccc4OCc4ccccc4)c3)c(C(=O)O)n1)CC2 | {
"ESOL (logS)": -15.657405200000007,
"LogP": 7.695300000000007,
"Molecular Weight": 692.8010000000002,
"QED": 0.1496470869423879
} | C40H32N6O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2ccccc2s1', '[5*]N1CCc2cccc([16*])c2C1', '[14*]c1ccc([16*])c([14*])n1', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccccc2s1', ['5', '14']], ['[5*]N1CCc2cccc([16*])c2C1', '[14*]c1ccc([16*])c([14*])n1', ['5', '14']], ['[6*]C(=O)O', '[14*]c1ccc([16*])c([14*])n1', ['6', '14']], ... |
COc1ccc(CNS(=O)(=O)c2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -7.2305492,
"LogP": 2.1822999999999997,
"Molecular Weight": 307.371,
"QED": 0.888196225027168
} | C15H17NO4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(CSc1[se]nnc1-c1ccc(Cl)c(Cl)c1)Nc1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -9.457158800000002,
"LogP": 4.146400000000002,
"Molecular Weight": 488.2140000000001,
"QED": 0.24251605332243723
} | C16H10Cl2N4O3SSe | ['[1*]C(=O)C[4*]', '[11*]Sc1[se]nnc1[14*]', '[16*]c1ccc(Cl)c(Cl)c1', '[5*]N[5*]', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]Sc1[se]nnc1[14*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[N+](=O)[O-]', ['5', '16']], ['[11*]Sc1[se]nnc1[14*]', '[16*]c1ccc(Cl)c(Cl)c1', ['14', '16']]] |
COc1cc(C)c(C(C)NC(=O)NCCn2cccc2)cc1OC | {
"ESOL (logS)": -8.4894748,
"LogP": 2.8741200000000013,
"Molecular Weight": 331.41600000000005,
"QED": 0.8198188637198406
} | C18H25N3O3 | ['[3*]OC', '[16*]c1cc([16*])c(C)cc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cccc1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=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']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1cccc1', ['8... |
CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2cccnc2Cl)c1C | {
"ESOL (logS)": -7.060517000000001,
"LogP": 2.9222400000000013,
"Molecular Weight": 334.759,
"QED": 0.5156132598471238
} | C16H15ClN2O4 | ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', '[4*]CC([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccnc1Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[6*]C(C)=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccnc1Cl', ['6', '16']]] |
COCCN(Cc1ccco1)C(=O)CC1OC(=O)c2ccccc21 | {
"ESOL (logS)": -8.3425144,
"LogP": 2.556400000000001,
"Molecular Weight": 329.35200000000003,
"QED": 0.7303068789543423
} | C18H19NO5 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[1*]C(=O)CC1OC(=O)c2ccccc21'] | [['[1*]C(=O)CC1OC(=O)c2ccccc21', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
Cc1ccc(OCC(=O)N2CCN(Cc3cccnc3)CC2)cc1 | {
"ESOL (logS)": -6.6248830000000005,
"LogP": 2.11322,
"Molecular Weight": 325.4120000000001,
"QED": 0.8446030464928349
} | C19H23N3O2 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(NCCNC(=O)c1cccs1)c1cccc(-c2ccoc2)c1 | {
"ESOL (logS)": -7.990281800000001,
"LogP": 3.1679000000000013,
"Molecular Weight": 340.4040000000001,
"QED": 0.6771814138250172
} | C18H16N2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[16*]c1cccc([16*])c1', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1ccoc1', ['16... |
COc1ccc(C(=O)O)cc1-c1cc2c(n1C(C)C)[C@@H](c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O | {
"ESOL (logS)": -12.275541400000002,
"LogP": 7.807820000000006,
"Molecular Weight": 549.4540000000002,
"QED": 0.26639006033494084
} | C30H26Cl2N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C(=O)O', '[9*]n1c([14*])cc2c1[C@@H](c1ccc(Cl)cc1)N([10*])C2=O', '[8*]C(C)C', '[16*]c1cc(Cl)ccc1C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C(C)C', '[9*]n1c([14*])cc2c1[C@@H](c1ccc(Cl)cc1)N([10*])C2=O', ['8', '9']], ['[9*]n1c([14*])cc2c1[C@@H](c1ccc(Cl)cc1)N([10*])C2=O', '[16*]c1cc(Cl)ccc1C', ['10', '16']], ['[9*]n1c([14*])cc2c1[C@@H](... |
COc1ccc(-c2cc3c(cn2)n(C)c(=O)n3-c2cc(OC)c(OC)c(OC)c2)cc1O | {
"ESOL (logS)": -8.304858400000002,
"LogP": 3.131200000000002,
"Molecular Weight": 437.4520000000002,
"QED": 0.4949724551791733
} | C23H23N3O6 | ['[3*]OC', '[16*]c1ccc([16*])c(O)c1', '[9*]n1c(=O)n(C)c2cnc([14*])cc21', '[16*]c1cc([16*])c([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[9*]n1c(=O)n(C)c2cnc([14*])cc21', '[16*]c1cc([16*])c([16*])c([16*])c1', ['9'... |
COCC(C)NC(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1 | {
"ESOL (logS)": -9.184593600000003,
"LogP": 4.384300000000003,
"Molecular Weight": 409.4330000000001,
"QED": 0.6572685695018416
} | C19H18F3N3O2S | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])cc1[14*]', '[8*]C(F)(F)F', '[14*]c1cccs1'] | [['[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']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[9*]n1nc([14*])cc1[14*]', ['8', '14']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1nc... |
Cc1nccn1-c1ccc(NC(=O)NC(C)C2=CCCCC2)cc1 | {
"ESOL (logS)": -7.121859200000003,
"LogP": 4.191120000000003,
"Molecular Weight": 324.42800000000017,
"QED": 0.8284735043727128
} | C19H24N4O | ['[9*]n1ccnc1C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C1=CCCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C1=CCCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[9*]n1ccnc1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)Oc1cccc(-c2csc3nnc(CC#N)n23)c1 | {
"ESOL (logS)": -6.339880600000001,
"LogP": 3.3110800000000014,
"Molecular Weight": 298.371,
"QED": 0.7409935551978054
} | C15H14N4OS | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[14*]c1csc2nnc([14*])n12', '[8*]CC#N'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]CC#N', '[14*]c1csc2nnc([14*])n12', ['8', '14']], ['[14*]c1csc2nnc([14*])n12', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CCCCNC(=O)CCC(=O)N1CC2CCCN2c2ccccc21 | {
"ESOL (logS)": -7.7586078,
"LogP": 2.698500000000001,
"Molecular Weight": 329.44399999999996,
"QED": 0.816565532767478
} | C19H27N3O2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N1CC2CCCN2c2ccccc21'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N1CC2CCCN2c2ccccc21', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']]] |
Cc1cc(C)c(OCC(=O)N2CCc3cc(N)ccc32)cc1C | {
"ESOL (logS)": -5.7126222,
"LogP": 3.162160000000001,
"Molecular Weight": 310.39700000000005,
"QED": 0.8860262133084141
} | C19H22N2O2 | ['[16*]c1cc(C)c(C)cc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2cc(N)ccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCc2cc(N)ccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c(C)cc1C', ['3', '16']]] |
O=C(O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CCCC1CN=C3 | {
"ESOL (logS)": -4.749537800000002,
"LogP": 2.575000000000001,
"Molecular Weight": 355.36900000000014,
"QED": 0.8984433494364803
} | C19H18FN3O3 | ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c3c(c21)C=NCC1CCCN31', '[15*]C1CC1'] | [['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c3c(c21)C=NCC1CCCN31', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c3c(c21)C=NCC1CCCN31', '[15*]C1CC1', ['9', '15']]] |
COc1cc(C2NC(=O)NC(C)=C2C(=O)O)ccc1OCCCOc1cccc2ccc(C)nc12 | {
"ESOL (logS)": -11.457304000000004,
"LogP": 4.112220000000003,
"Molecular Weight": 477.51700000000034,
"QED": 0.39689143839015245
} | C26H27N3O6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[13*]C1NC(=O)NC(C)=C1C(=O)O', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1cccc2ccc(C)nc12'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2ccc(C)nc12', ['3', '16']], ['[13*]C1NC(=O)NC(C)=C1C(=O)O', '[16*]c1ccc([16*])c([16*])c1', ['1... |
CC(C)n1cc(S(=O)(=O)NCC(=O)N(C)C)cn1 | {
"ESOL (logS)": -4.738160199999999,
"LogP": -0.16949999999999976,
"Molecular Weight": 274.34599999999995,
"QED": 0.8076834051278022
} | C10H18N4O3S | ['[8*]C(C)C', '[9*]n1cc(S([12*])(=O)=O)cn1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc(S([12*])(=O)=O)cn1', ['5', '12']], ['[8*]C(C)C', '[9*]n1cc(S([12*])(=O)=O)cn1', ['8', '9']]] |
CCS(=O)(=O)N1CCC(n2nc3c(cc2=O)CCCCC3)CC1 | {
"ESOL (logS)": -4.778902200000001,
"LogP": 1.4987999999999995,
"Molecular Weight": 339.46100000000024,
"QED": 0.7824765315151434
} | C16H25N3O3S | ['[12*]S(=O)(=O)CC', '[5*]N1CCC([15*])CC1', '[9*]n1nc2c(cc1=O)CCCCC2'] | [['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[9*]n1nc2c(cc1=O)CCCCC2', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
CC(C)C(C)N(C)C(=O)c1ccc(Br)cc1F | {
"ESOL (logS)": -6.2015204000000015,
"LogP": 3.7047000000000025,
"Molecular Weight": 302.187,
"QED": 0.8333632336216156
} | C13H17BrFNO | ['[4*]C(C)C(C)C', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C(C)C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1F', ['6', '16']]] |
O=C(O)c1nc2ccccc2n([C@@H]2C[C@@H]3CCC[C@H](C2)N3C2CCCCCCCCC2)c1=O | {
"ESOL (logS)": -7.957842200000005,
"LogP": 5.545800000000005,
"Molecular Weight": 451.61100000000044,
"QED": 0.6624897369724843
} | C27H37N3O3 | ['[6*]C(=O)O', '[9*]n1c(=O)c([14*])nc2ccccc21', '[5*]N1[C@@H]2CCC[C@H]1C[C@@H]([15*])C2', '[15*]C1CCCCCCCCC1'] | [['[5*]N1[C@@H]2CCC[C@H]1C[C@@H]([15*])C2', '[15*]C1CCCCCCCCC1', ['5', '15']], ['[6*]C(=O)O', '[9*]n1c(=O)c([14*])nc2ccccc21', ['6', '14']], ['[9*]n1c(=O)c([14*])nc2ccccc21', '[5*]N1[C@@H]2CCC[C@H]1C[C@@H]([15*])C2', ['9', '15']]] |
COc1cc(O)c2c(c1)C(=O)c1cc(C)c(OS(=O)(=O)[O-])cc1C2=O.[Na+] | {
"ESOL (logS)": -2.8075412000000006,
"LogP": -1.6723799999999993,
"Molecular Weight": 386.3130000000001,
"QED": 0.3212137398497938
} | C16H11NaO8S | ['[3*]OC', '[16*]c1cc(O)c2c(c1)C(=O)c1cc(C)c([16*])cc1C2=O', '[3*]OS(=O)(=O)[O-]', '[Na+]'] | [['[3*]OC', '[16*]c1cc(O)c2c(c1)C(=O)c1cc(C)c([16*])cc1C2=O', ['3', '16']], ['[3*]OS(=O)(=O)[O-]', '[16*]c1cc(O)c2c(c1)C(=O)c1cc(C)c([16*])cc1C2=O', ['3', '16']]] |
Cn1cc(S(=O)(=O)NCCOc2ccc(Cl)cc2)cn1 | {
"ESOL (logS)": -6.743252399999999,
"LogP": 1.4307999999999998,
"Molecular Weight": 315.782,
"QED": 0.8184832175024792
} | C12H14ClN3O3S | ['[12*]S(=O)(=O)c1cnn(C)c1', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']]] |
COc1ccc(Cc2coc3cccc(O)c3c2=O)cc1 | {
"ESOL (logS)": -5.431969000000001,
"LogP": 3.0980000000000016,
"Molecular Weight": 282.295,
"QED": 0.8015759729457023
} | C17H14O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[16*]c1coc2cccc(O)c2c1=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C[8*]', '[16*]c1coc2cccc(O)c2c1=O', ['8', '16']]] |
COc1ccc(C2c3cc4c(cc3C(O)C3CCC(=O)N23)OCO4)cc1 | {
"ESOL (logS)": -4.722237800000002,
"LogP": 2.5513000000000012,
"Molecular Weight": 353.3740000000001,
"QED": 0.898661302040419
} | C20H19NO5 | ['[3*]OC', '[16*]c1ccc(C2c3cc4c(cc3C(O)C3CCC(=O)N23)OCO4)cc1'] | [['[3*]OC', '[16*]c1ccc(C2c3cc4c(cc3C(O)C3CCC(=O)N23)OCO4)cc1', ['3', '16']]] |
CC(C)NC(=O)c1ccc2c(=O)n(-c3ccccc3)cnc2c1 | {
"ESOL (logS)": -5.2256456,
"LogP": 2.5239000000000003,
"Molecular Weight": 307.353,
"QED": 0.8084440342846373
} | C18H17N3O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cnc2cc([16*])ccc2c1=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cnc2cc([16*])ccc2c1=O', ['6', '16']], ['[9*]n1cnc2cc([16*])ccc2c1=O', '[16*]c1ccccc1', ['9', '16']]] |
Cn1c(=O)n(CCC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc21 | {
"ESOL (logS)": -6.617836400000001,
"LogP": 3.1613000000000007,
"Molecular Weight": 347.77700000000004,
"QED": 0.7878142171282259
} | C17H15ClFN3O2 | ['[9*]n1c(=O)n(C)c2ccccc21', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c(=O)n(C)c2ccccc21', ['8', '9']]] |
CN(C)S(=O)(=O)c1ccc2nc(NC(=O)C(C)(C)C)sc2c1 | {
"ESOL (logS)": -5.3756956,
"LogP": 2.5312,
"Molecular Weight": 341.4580000000001,
"QED": 0.9302147557829287
} | C14H19N3O3S2 | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc2nc([14*])sc2c1', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc2nc([14*])sc2c1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2nc([14*])sc2c1', ['5', '14']]] |
Cc1cc(C2CCC3CCC2N3)on1 | {
"ESOL (logS)": -2.756067,
"LogP": 1.9810199999999998,
"Molecular Weight": 192.262,
"QED": 0.7390100552215284
} | C11H16N2O | ['[14*]c1cc(C)no1', '[15*]C1CCC2CCC1N2'] | [['[14*]c1cc(C)no1', '[15*]C1CCC2CCC1N2', ['14', '15']]] |
O=C(Cc1ccc(F)c(F)c1)N1CCC(Oc2ccc(F)cc2)CC1 | {
"ESOL (logS)": -7.175314400000002,
"LogP": 3.716400000000003,
"Molecular Weight": 349.3520000000001,
"QED": 0.842041132336428
} | C19H18F3NO2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)c(F)c1', ['8', '16']]] |
Cc1nc2cc(-n3ncc(C(=O)c4cc5c([nH]4)=CC(CN4CCOCC4)C(F)C=5)c3N)ccc2[nH]1 | {
"ESOL (logS)": -6.495708200000002,
"LogP": 1.059420000000001,
"Molecular Weight": 475.5280000000003,
"QED": 0.3717445981842423
} | C25H26FN7O2 | ['[16*]c1ccc2[nH]c(C)nc2c1', '[9*]n1ncc([16*])c1N', '[6*]C([6*])=O', '[14*]c1cc2c([nH]1)=CC([15*])C(F)C=2', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C([6*])=O', '[14*]c1cc2c([nH]1)=CC([15*])C(F)C=2', ['6', '14']], ['[6*]C([6*])=O', '[9*]n1ncc([16*])c1N', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc2c([nH]1)=CC([15*])C(F)C=2', ['8', '15']], ['[9*]n1ncc([16*])c1N', '[16*]c1ccc2[nH]c(C)nc2c1', ['9', '16']]] |
COC(=O)C1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 | {
"ESOL (logS)": -5.037042800000002,
"LogP": 3.143200000000002,
"Molecular Weight": 322.71400000000006,
"QED": 0.7845245608487408
} | C13H14ClF3N2O2 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1ncc([16*])cc1Cl', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncc([16*])cc1Cl', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]C(F)(F)F', '[14*]c1ncc([16*])cc1Cl', ['8', '16']]] |
CC(OC(=O)C1CC(=O)N(C)C1)C(=O)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -5.5280922,
"LogP": 1.7605999999999997,
"Molecular Weight": 314.341,
"QED": 0.688700404171091
} | C17H18N2O4 | ['[4*]C(C)C([6*])=O', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C([6*])=O', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', ['6', '15']], ['[4*]C(C)C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']]] |
CS(=O)(=O)Nc1ccc(NC(=O)Nc2cccc(-c3nc(-c4ccc(NC(=O)c5cccnc5)cc4Cl)no3)c2)cc1C(F)(F)F | {
"ESOL (logS)": -13.379997000000003,
"LogP": 6.738600000000003,
"Molecular Weight": 672.0450000000003,
"QED": 0.14064508108234494
} | C29H21ClF3N7O5S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccnc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1... |
COC(=O)c1sccc1S(=O)(=O)NC1CCC(C)CC1 | {
"ESOL (logS)": -5.878849400000002,
"LogP": 2.391700000000001,
"Molecular Weight": 317.4320000000002,
"QED": 0.8655260773044895
} | C13H19NO4S2 | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', '[5*]N[5*]', '[15*]C1CCC(C)CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccsc1[14*]', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', ['6', '14']]] |
COCCOc1ccccc1C(=O)N1CCCC(c2ccn[nH]2)C1 | {
"ESOL (logS)": -7.538740999999999,
"LogP": 2.4547,
"Molecular Weight": 329.4,
"QED": 0.8267923080586533
} | C18H23N3O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1ccn[nH]1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[14*]c1ccn[nH]1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
OC12CC3CC(C1)CC(NCc1cc(-c4cccs4)on1)(C3)C2 | {
"ESOL (logS)": -6.639940600000002,
"LogP": 3.5764000000000022,
"Molecular Weight": 330.4530000000001,
"QED": 0.8995260633954879
} | C18H22N2O2S | ['[15*]C12CC3CC(C1)CC(O)(C3)C2', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C12CC3CC(C1)CC(O)(C3)C2', ['5', '15']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[14*]c1cccs1', ['14', '14']]] |
O=C1C[C@H](O)C[C@@H](/C=C/c2ccccc2Cl)O1 | {
"ESOL (logS)": -4.1471324,
"LogP": 2.4197000000000006,
"Molecular Weight": 252.697,
"QED": 0.8226169117585216
} | C13H13ClO3 | ['[7*]=C[C@@H]1C[C@@H](O)CC(=O)O1', '[7*]=Cc1ccccc1Cl'] | [['[7*]=C[C@@H]1C[C@@H](O)CC(=O)O1', '[7*]=Cc1ccccc1Cl', ['7', '7']]] |
CCC1CCCC(NC(=O)NCc2cc(C(=O)OC)c(C)o2)C1 | {
"ESOL (logS)": -7.122761600000002,
"LogP": 3.1426200000000017,
"Molecular Weight": 322.4050000000001,
"QED": 0.8161237203160511
} | C17H26N2O4 | ['[8*]CC', '[15*]C1CCCC([15*])C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])c(C)o1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])c(C)o1', ... |
Cc1noc(COC(=O)C(C(C)C)n2nnc(-c3ccccc3)n2)n1 | {
"ESOL (logS)": -7.050998399999999,
"LogP": 1.9720199999999999,
"Molecular Weight": 342.35900000000004,
"QED": 0.6255012289729368
} | C16H18N6O3 | ['[14*]c1nc(C)no1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C([8*])C(C)C', '[9*]n1nnc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])C(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C([8*])C(C)C', '[9*]n1nnc([14*])n1', ['8', '9']], ['[4*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
NCc1ccc(Nc2nnc(Nc3ccc(C4=NCCN4)cc3)c3ccccc23)cc1 | {
"ESOL (logS)": -8.565946400000001,
"LogP": 3.925500000000002,
"Molecular Weight": 409.49700000000007,
"QED": 0.3850757401503573
} | C24H23N7 | ['[8*]CN', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nnc([14*])c2ccccc12', '[5*]N[5*]', '[16*]c1ccc(C2=NCCN2)cc1'] | [['[5*]N[5*]', '[14*]c1nnc([14*])c2ccccc12', ['5', '14']], ['[5*]N[5*]', '[14*]c1nnc([14*])c2ccccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C2=NCCN2)cc1', ['5', '16']], ['[8*]CN', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)c1 | {
"ESOL (logS)": -6.132879600000001,
"LogP": 2.4050000000000002,
"Molecular Weight": 346.40800000000013,
"QED": 0.9223069448054623
} | C17H18N2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2C'] | [['[3*]OC', '[12*]S(=O)(=O)c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2C', ['5', '16']]] |
CN1CCN(C(=O)c2cc(Oc3ccc(Cl)cc3)c3c(c2)c2ccccc2n3CC2=C(F)CNCC2)CC1 | {
"ESOL (logS)": -10.131052400000005,
"LogP": 5.844700000000006,
"Molecular Weight": 533.0470000000001,
"QED": 0.35044445321948153
} | C30H30ClFN4O2 | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[9*]n1c2ccccc2c2cc([16*])cc([16*])c21', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[8*]CC1=C(F)CNCC1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[3*]O[3*]', '[9*]n1c2ccccc2c2cc([16*])cc([16*])c21', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1c2ccccc2c2cc([16*])cc([16*])c21', ['6', '16']], ['[8*]CC1=C(F)CNCC1', '[9*]n1c2ccccc2c2cc([16*])cc([16*])c21', ['8', '9']]] |
CS(=O)(=O)N(C(=O)c1ccsc1)c1cccc(O)c1 | {
"ESOL (logS)": -4.8054764,
"LogP": 2.0600999999999994,
"Molecular Weight": 297.3570000000001,
"QED": 0.940678236346568
} | C12H11NO4S2 | ['[12*]S(C)(=O)=O', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cccc(O)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
CC(C)C[C@@H](NS(C)(=O)=O)C(=O)N[C@H](C=O)Cc1ccccc1 | {
"ESOL (logS)": -8.76708,
"LogP": 0.8767000000000014,
"Molecular Weight": 340.44500000000005,
"QED": 0.6527332188387855
} | C16H24N2O4S | ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*][C@H](C=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C=O)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*][C@H](C=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=CCNC(=O)c1ccccc1NCc1cccc(C)c1 | {
"ESOL (logS)": -7.973739800000001,
"LogP": 3.522920000000002,
"Molecular Weight": 280.371,
"QED": 0.7948513529701227
} | C18H20N2O | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
CC(=O)N(Cc1ccc(F)cc1)Cc1cc2cc(C)ccc2[nH]c1=O | {
"ESOL (logS)": -6.920290000000001,
"LogP": 3.524320000000002,
"Molecular Weight": 338.382,
"QED": 0.7911688947966062
} | C20H19FN2O2 | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[4*]C[8*]', '[16*]c1cc2cc(C)ccc2[nH]c1=O'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cc2cc(C)ccc2[nH]c1=O', ['8', '16']]] |
CCCCNC(=O)N1CCC(Oc2ccccc2)CC1 | {
"ESOL (logS)": -6.970441000000001,
"LogP": 3.039500000000001,
"Molecular Weight": 276.38000000000005,
"QED": 0.8398529623101276
} | C16H24N2O2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']]] |
Cc1ccc(-c2nnc(CN(C)C(C)c3ccon3)o2)n1C | {
"ESOL (logS)": -6.562017600000001,
"LogP": 2.564520000000001,
"Molecular Weight": 301.3500000000001,
"QED": 0.7208509446905681
} | C15H19N5O2 | ['[14*]c1ccc(C)n1C', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C([8*])C', '[14*]c1ccon1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C([8*])C', '[14*]c1ccon1', ['8', '14']], ['[14*]c1ccc(C)n1C', '[14*]c1nnc([14*])o1', ['14', '14']]] |
CC(C)c1ccc(OC(=O)c2cc(C(N)=O)cn2C)cc1 | {
"ESOL (logS)": -5.7992102,
"LogP": 2.4666000000000006,
"Molecular Weight": 286.33099999999996,
"QED": 0.6927220530472826
} | C16H18N2O3 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cn1C', ['6', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC1(C)CC(=O)c2c(O)cc(OCC(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2O1 | {
"ESOL (logS)": -6.621313600000001,
"LogP": 1.8009,
"Molecular Weight": 420.44300000000015,
"QED": 0.6685377388566838
} | C19H20N2O7S | ['[16*]c1cc(O)c2c(c1)OC(C)(C)CC2=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(O)c2c(c1)OC(C)(C)CC2=O', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']]] |
O=C(Cc1cnn(-c2ccccc2)c1)Nc1ccc(N2CCCC2)nc1 | {
"ESOL (logS)": -7.218697400000002,
"LogP": 3.048700000000001,
"Molecular Weight": 347.4220000000002,
"QED": 0.7704524285674071
} | C20H21N5O | ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N1CCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1', ['9', '16']]] |
CN(C)CCC(c1ccc(Cl)c(Cl)c1)n1nnc(-n2nccn2)n1 | {
"ESOL (logS)": -7.3529838,
"LogP": 2.1016999999999997,
"Molecular Weight": 367.244,
"QED": 0.6641459220055408
} | C14H16Cl2N8 | ['[5*]N(C)C', '[4*]CCC([8*])[8*]', '[16*]c1ccc(Cl)c(Cl)c1', '[9*]n1nnc([14*])n1', '[9*]n1nccn1'] | [['[4*]CCC([8*])[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC([8*])[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[4*]CCC([8*])[8*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']], ['[9*]n1nccn1', '[9*]n1nnc([14*])n1', ['9', '14']]] |
Cc1ccc(-n2c(SCC(=O)NNC(=O)c3ccc(F)cc3)nnc2-c2ccccc2)cc1 | {
"ESOL (logS)": -9.092562000000001,
"LogP": 3.935120000000002,
"Molecular Weight": 461.5220000000001,
"QED": 0.3354966990600664
} | C24H20FN5O2S | ['[16*]c1ccc(C)cc1', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]CC(=O)NNC([6*])=O', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1'] | [['[4*]CC(=O)NNC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC(=O)NNC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccc(C)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CS(=O)(=O)NCCC1CCCCN1C(=O)Cc1ccc[nH]1 | {
"ESOL (logS)": -6.446110599999999,
"LogP": 0.8775999999999993,
"Molecular Weight": 313.42299999999994,
"QED": 0.8176243940052056
} | C14H23N3O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]CC[8*]', '[5*]N1CCCCC1[13*]', '[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]CC[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']]] |
Cc1nn(-c2ccc(Cl)c(Cl)c2)cc1C#N | {
"ESOL (logS)": -4.061340800000001,
"LogP": 3.3592000000000013,
"Molecular Weight": 252.10399999999998,
"QED": 0.7803152880618048
} | C11H7Cl2N3 | ['[9*]n1cc(C#N)c(C)n1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[9*]n1cc(C#N)c(C)n1', '[16*]c1ccc(Cl)c(Cl)c1', ['9', '16']]] |
CCCCS(=O)(=O)NCC#Cc1ccccc1N(C)C | {
"ESOL (logS)": -6.990272,
"LogP": 1.8236000000000003,
"Molecular Weight": 294.42,
"QED": 0.8143280068676026
} | C15H22N2O2S | ['[12*]S(=O)(=O)CCCC', '[5*]N[5*]', '[4*]CC#Cc1ccccc1[16*]', '[5*]N(C)C'] | [['[4*]CC#Cc1ccccc1[16*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[5*]N(C)C', '[4*]CC#Cc1ccccc1[16*]', ['5', '16']]] |
Cc1ccc(CCNC(=O)CCc2nc(=O)c3c(C)c(C)sc3[nH]2)c(C)c1 | {
"ESOL (logS)": -8.472966800000002,
"LogP": 3.509780000000003,
"Molecular Weight": 383.51700000000005,
"QED": 0.6839368363562944
} | C21H25N3O2S | ['[16*]c1ccc(C)cc1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nc(=O)c2c(C)c(C)sc2[nH]1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(=O)c2c(C)c(C)sc2[nH]1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc(C)cc1C', ['8', '16']]] |
CCC(CC)N(CC(F)(F)F)C(=O)c1nonc1N | {
"ESOL (logS)": -6.043837,
"LogP": 1.8449,
"Molecular Weight": 280.25,
"QED": 0.8891207698865344
} | C10H15F3N4O2 | ['[4*]C(CC)CC', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[1*]C([6*])=O', '[14*]c1nonc1N'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(CC)CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nonc1N', ['6', '14']]] |
CC1CCN(C(=O)C(C)S(=O)(=O)c2nncn2C(C)C)CC1 | {
"ESOL (logS)": -5.2465266,
"LogP": 1.2796999999999992,
"Molecular Weight": 328.4380000000001,
"QED": 0.830948111657759
} | C14H24N4O3S | ['[5*]N1CCC(C)CC1', '[1*]C(=O)C(C)S(=O)(=O)c1nncn1[9*]', '[8*]C(C)C'] | [['[1*]C(=O)C(C)S(=O)(=O)c1nncn1[9*]', '[5*]N1CCC(C)CC1', ['1', '5']], ['[8*]C(C)C', '[1*]C(=O)C(C)S(=O)(=O)c1nncn1[9*]', ['8', '9']]] |
Cc1ccc(CNC(=O)CCNS(C)(=O)=O)cc1F | {
"ESOL (logS)": -6.172193399999999,
"LogP": 0.6896199999999999,
"Molecular Weight": 288.344,
"QED": 0.808444772999
} | C12H17FN2O3S | ['[16*]c1ccc(C)c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccc(C)c(F)c1', ['8', '16']]] |
Cc1cc2c(N3CCN(C(=O)C4CCCO4)CC3)ncnc2s1 | {
"ESOL (logS)": -4.1362714,
"LogP": 1.8273199999999994,
"Molecular Weight": 332.429,
"QED": 0.8396013465126929
} | C16H20N4O2S | ['[14*]c1ncnc2sc(C)cc12', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncnc2sc(C)cc12', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
Cn1ncc(Cl)c1-c1nc2c3ccsc3ncn2n1 | {
"ESOL (logS)": -3.4281088000000004,
"LogP": 2.3929,
"Molecular Weight": 290.73900000000003,
"QED": 0.5399292060621004
} | C11H7ClN6S | ['[14*]c1c(Cl)cnn1C', '[14*]c1nc2c3ccsc3ncn2n1'] | [['[14*]c1c(Cl)cnn1C', '[14*]c1nc2c3ccsc3ncn2n1', ['14', '14']]] |
O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCN2CCCC2C1 | {
"ESOL (logS)": -6.244142800000003,
"LogP": 3.254100000000002,
"Molecular Weight": 397.4290000000003,
"QED": 0.6809061573381155
} | C21H21F2N5O | ['[1*]C([6*])=O', '[14*]c1cc([14*])n2ncc([16*])c2n1', '[8*]C(F)F', '[16*]c1ccccc1', '[5*]N1CCN2CCCC2C1'] | [['[1*]C([6*])=O', '[5*]N1CCN2CCCC2C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n2ncc([16*])c2n1', ['6', '16']], ['[8*]C(F)F', '[14*]c1cc([14*])n2ncc([16*])c2n1', ['8', '14']], ['[14*]c1cc([14*])n2ncc([16*])c2n1', '[16*]c1ccccc1', ['14', '16']]] |
CCCCC1(C(=O)O)CCc2c1[nH]c1c(C)cc(F)c(C#N)c21 | {
"ESOL (logS)": -6.970949000000002,
"LogP": 3.9459000000000017,
"Molecular Weight": 314.36,
"QED": 0.896841473480152
} | C18H19FN2O2 | ['CCCCC1(C(=O)O)CCc2c1[nH]c1c(C)cc(F)c(C#N)c21'] | [] |
COc1cccc(/C=N/NC(=O)C(=O)Nc2ccc(Br)cc2)c1O | {
"ESOL (logS)": -6.1225188,
"LogP": 2.2521,
"Molecular Weight": 392.20900000000006,
"QED": 0.4222525521333246
} | C16H14BrN3O4 | ['[3*]OC', '[1*]C(=O)C(=O)N/N=C/c1cccc([16*])c1O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C(=O)N/N=C/c1cccc([16*])c1O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C(=O)N/N=C/c1cccc([16*])c1O', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']]] |
CCCCn1c(=O)[nH]c(=O)c2c1nc(CNc1cccc(C)c1)n2C | {
"ESOL (logS)": -7.219442600000001,
"LogP": 2.1439200000000005,
"Molecular Weight": 341.4150000000001,
"QED": 0.7193097676207159
} | C18H23N5O2 | ['[8*]CCCC', '[9*]n1c(=O)[nH]c(=O)c2c1nc([14*])n2C', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[8*]CCCC', '[9*]n1c(=O)[nH]c(=O)c2c1nc([14*])n2C', ['8', '9']], ['[4*]C[8*]', '[9*]n1c(=O)[nH]c(=O)c2c1nc([14*])n2C', ['8', '14']]] |
NC1=NC(=O)/C(=C/c2ccc(-c3cc([N+](=O)[O-])ccc3Cl)o2)S1 | {
"ESOL (logS)": -5.931917,
"LogP": 3.4372000000000007,
"Molecular Weight": 349.755,
"QED": 0.5157341910438084
} | C14H8ClN3O4S | ['[7*]=C1SC(N)=NC1=O', '[7*]=Cc1ccc([14*])o1', '[16*]c1cc([N+](=O)[O-])ccc1Cl'] | [['[7*]=C1SC(N)=NC1=O', '[7*]=Cc1ccc([14*])o1', ['7', '7']], ['[7*]=Cc1ccc([14*])o1', '[16*]c1cc([N+](=O)[O-])ccc1Cl', ['14', '16']]] |
Cc1ncc(C(=O)N2CCCC2C(=O)N2CCOCC2)c(=O)[nH]1 | {
"ESOL (logS)": -2.6214474000000005,
"LogP": -0.4582799999999991,
"Molecular Weight": 320.34900000000005,
"QED": 0.795528126506182
} | C15H20N4O4 | ['[16*]c1cnc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1cnc(C)[nH]c1=O', ['6', '16']]] |
O=C1CCc2cc(NC(=O)c3ccsc3)ccc2N1 | {
"ESOL (logS)": -4.496052800000001,
"LogP": 2.8851000000000004,
"Molecular Weight": 272.329,
"QED": 0.8827924507746046
} | C14H12N2O2S | ['[16*]c1ccc2c(c1)CCC(=O)N2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)CCC(=O)N2', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']]] |
Cc1n[nH]c(C)c1S(=O)(=O)NCC(O)c1ccc(F)cc1 | {
"ESOL (logS)": -5.762645,
"LogP": 1.1775399999999998,
"Molecular Weight": 313.354,
"QED": 0.772172071694474
} | C13H16FN3O3S | ['[12*]S(=O)(=O)c1c(C)n[nH]c1C', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(F)cc1'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)n[nH]c1C', ['5', '12']], ['[4*]CC([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccc(P(=O)(CSC(=N)N)c2ccc(C)cc2)cc1.Cl | {
"ESOL (logS)": -6.952711900000002,
"LogP": 3.6233100000000023,
"Molecular Weight": 354.843,
"QED": 0.500320110620827
} | C16H20ClN2OPS | ['Cc1ccc(P(=O)(CSC(=N)N)c2ccc(C)cc2)cc1', 'Cl'] | [] |
CCOCCS(=O)(=O)NCC1CN2CCCCC2CO1 | {
"ESOL (logS)": -6.647081600000001,
"LogP": 0.19560000000000133,
"Molecular Weight": 306.42800000000005,
"QED": 0.6804641246537204
} | C13H26N2O4S | ['[4*]CC', '[3*]O[3*]', '[4*]CCS([12*])(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CN2CCCCC2CO1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCS([12*])(=O)=O', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[4*]CCS([12*])(=O)=O', ['5', '12']], ['[4*]C[8*]', '[13*]C1CN2CCCCC2CO1', ['8', '13']]] |
CCCOc1cc(CO)cc2c1OC(C)C(=O)N2CCO | {
"ESOL (logS)": -6.325633999999999,
"LogP": 1.0739,
"Molecular Weight": 295.33500000000004,
"QED": 0.820575495588777
} | C15H21NO5 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1cc([16*])c2c(c1)N(CCO)C(=O)C(C)O2', '[8*]CO'] | [['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c2c(c1)N(CCO)C(=O)C(C)O2', ['3', '16']], ['[8*]CO', '[16*]c1cc([16*])c2c(c1)N(CCO)C(=O)C(C)O2', ['8', '16']]] |
O=c1oc2cc(O)ccc2cc1Oc1ccc(Cl)cc1O | {
"ESOL (logS)": -5.0464839999999995,
"LogP": 3.6499,
"Molecular Weight": 304.685,
"QED": 0.7063764216224655
} | C15H9ClO5 | ['[16*]c1cc2ccc(O)cc2oc1=O', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1O'] | [['[3*]O[3*]', '[16*]c1cc2ccc(O)cc2oc1=O', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1O', ['3', '16']]] |
Cc1cc(C)c(C(=O)NCc2nc(C)sc2C)o1 | {
"ESOL (logS)": -5.1958314,
"LogP": 2.8997800000000016,
"Molecular Weight": 264.34999999999997,
"QED": 0.9270071233215266
} | C13H16N2O2S | ['[14*]c1oc(C)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc(C)sc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1oc(C)cc1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1nc(C)sc1C', ['8', '14']]] |
CC(C)COc1ccccc1C(=O)N1CCN(CCC#N)CC1 | {
"ESOL (logS)": -7.4790998,
"LogP": 2.392880000000001,
"Molecular Weight": 315.4170000000001,
"QED": 0.8086458397464679
} | C18H25N3O2 | ['[4*]CC(C)C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]CCC#N'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COC(=O)[C@H](C)N1C/C=C\COc2c(Cl)cc(Cl)cc2S1(=O)=O | {
"ESOL (logS)": -4.918889800000001,
"LogP": 2.494200000000001,
"Molecular Weight": 380.2490000000001,
"QED": 0.5823982140707726
} | C14H15Cl2NO5S | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])C', '[5*]N1C/C=C\\COc2c(Cl)cc(Cl)cc2S1(=O)=O'] | [['[1*]C(=O)[C@@H]([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N1C/C=C\\COc2c(Cl)cc(Cl)cc2S1(=O)=O', ['4', '5']]] |
Cc1ccn2c(=O)c(C(=O)NCc3ccnn3C)cnc2c1 | {
"ESOL (logS)": -3.8612162,
"LogP": 0.6664199999999993,
"Molecular Weight": 297.31800000000004,
"QED": 0.7700310894097376
} | C15H15N5O2 | ['[16*]c1cnc2cc(C)ccn2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccnn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2cc(C)ccn2c1=O', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccnn1C', ['8', '14']]] |
COC(=O)c1cc(Br)c(=O)n(Cc2ccco2)c1 | {
"ESOL (logS)": -4.9495188,
"LogP": 2.0387,
"Molecular Weight": 312.11899999999997,
"QED": 0.8138201715133638
} | C12H10BrNO4 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1cc([16*])cc(Br)c1=O', '[8*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cc(Br)c1=O', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cc(Br)c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COC(=O)CC(N)C(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -5.202961,
"LogP": 1.5222,
"Molecular Weight": 286.125,
"QED": 0.6727463595235141
} | C11H12BrNO3 | ['[3*]OC', '[1*]C(=O)CC(N)C([6*])=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)CC(N)C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC(N)C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
CN1C(=O)CCC(C(=O)OCc2cncs2)C1c1cnn(C)c1 | {
"ESOL (logS)": -5.3748712,
"LogP": 1.5294999999999999,
"Molecular Weight": 334.40100000000007,
"QED": 0.7925737618963865
} | C15H18N4O3S | ['[13*]C1C([15*])CCC(=O)N1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cncs1', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[13*]C1C([15*])CCC(=O)N1C', ['6', '15']], ['[4*]C[8*]', '[14*]c1cncs1', ['8', '14']], ['[13*]C1C([15*])CCC(=O)N1C', '[16*]c1cnn(C)c1', ['13', '16']]] |
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)c(Cl)c(OC)c1O | {
"ESOL (logS)": -7.601603400000002,
"LogP": 1.9919999999999995,
"Molecular Weight": 623.0070000000003,
"QED": 0.41574904588210193
} | C29H31ClO13 | ['[3*]OC', '[3*]O[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2Cl)[C@H]2C(=O)OC[C@@H]21)OCO3', '[13*][C@@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](O)[C@H]1O', '[3*]OC'] | [['[3*]O[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2Cl)[C@H]2C(=O)OC[C@@H]21)OCO3', '[13*][C@@H]1O[C@@H]2CO[C@@H](C)O[C@H]2[C@H](O)[C@H]1O', ['3', '13']], ['[3*]OC', '[3*]O[C@@H]1c2cc3c(cc2[C@@H](c2cc([16*])c(O)c([16*])c2Cl)[C@H]2C(=O)OC[C@@H]21)OCO3', ['3', '16']], ['[3*]OC', '[3*]O[C@@H]1c2cc3c(cc2[C@@H](c2cc([1... |
COc1ccc(OCCNC(=O)c2c(C)nc3cc(C)ccn23)cc1 | {
"ESOL (logS)": -7.7324292,
"LogP": 2.7685400000000007,
"Molecular Weight": 339.39500000000004,
"QED": 0.701515960365657
} | C19H21N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1c(C)nc2cc(C)ccn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1c(C)nc2cc(C)ccn12', ['6', '14']]] |
Clc1ccc(Cl)c2c1CCNC2c1nccs1 | {
"ESOL (logS)": -4.405783800000001,
"LogP": 3.6850000000000014,
"Molecular Weight": 285.199,
"QED": 0.8641012308616004
} | C12H10Cl2N2S | ['Clc1ccc(Cl)c2c1CCNC2c1nccs1'] | [] |
CO/N=C(\C)COc1c(-c2ccccc2)oc2ccccc2c1=O | {
"ESOL (logS)": -7.647250600000002,
"LogP": 3.861100000000003,
"Molecular Weight": 323.34800000000007,
"QED": 0.5282092008360643
} | C19H17NO4 | ['[4*]C/C(C)=N/OC', '[3*]O[3*]', '[14*]c1oc2ccccc2c(=O)c1[16*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C/C(C)=N/OC', ['3', '4']], ['[3*]O[3*]', '[14*]c1oc2ccccc2c(=O)c1[16*]', ['3', '16']], ['[14*]c1oc2ccccc2c(=O)c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
CN1CCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCCOCC1 | {
"ESOL (logS)": -4.715279000000004,
"LogP": 3.531900000000002,
"Molecular Weight": 512.6100000000005,
"QED": 0.364976511115563
} | C30H32N4O4 | ['CN1CCCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCOCCOCC1'] | [] |
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