smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cccnc1CC1COc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2C(=O)N1 | {
"ESOL (logS)": -8.664594800000003,
"LogP": 4.389300000000004,
"Molecular Weight": 444.4090000000001,
"QED": 0.6323227896803739
} | C23H19F3N2O4 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[8*]C[8*]', '[13*]C1COc2ccc([16*])cc2C(=O)N1', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '16']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[13*]C1COc2ccc([16*])cc2C(=O)N1', ['8', '13']], ['[8*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '14']], ['[13*]C1COc2ccc([16*])cc2C(=O)N1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
COC(=O)c1cc(CNc2cccc(C(=O)NC(C)(C)C)c2)oc1C | {
"ESOL (logS)": -7.427810800000002,
"LogP": 3.5150200000000025,
"Molecular Weight": 344.4110000000001,
"QED": 0.8113696949089594
} | C19H24N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1',... |
Cc1cccc(-c2nnc(NN)s2)c1C | {
"ESOL (logS)": -3.5516164,
"LogP": 2.1075399999999997,
"Molecular Weight": 220.30100000000002,
"QED": 0.600700518294624
} | C10H12N4S | ['[16*]c1cccc(C)c1C', '[14*]c1nnc(NN)s1'] | [['[14*]c1nnc(NN)s1', '[16*]c1cccc(C)c1C', ['14', '16']]] |
CN1CCN(C(=O)C(C#N)Cc2ccc(C(C)(C)C)cc2)CC1 | {
"ESOL (logS)": -5.3427984,
"LogP": 2.44038,
"Molecular Weight": 313.44500000000005,
"QED": 0.8609217115436372
} | C19H27N3O | ['[5*]N1CCN(C)CC1', '[1*]C(=O)C(C#N)C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C'] | [['[1*]C(=O)C(C#N)C[8*]', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C(=O)C(C#N)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cccc(NC(=O)c2nn(C)c3c2COc2ccccc2-3)c1 | {
"ESOL (logS)": -5.784702600000001,
"LogP": 3.240400000000002,
"Molecular Weight": 335.363,
"QED": 0.797895970548548
} | C19H17N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)c2c1COc1ccccc1-2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)c2c1COc1ccccc1-2', ['6', '14']]] |
CC(C)C(=O)Nc1cccnc1 | {
"ESOL (logS)": -3.1960325999999997,
"LogP": 1.6761,
"Molecular Weight": 164.208,
"QED": 0.722082083016174
} | C9H12N2O | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']]] |
COc1ccc(OC)c(COC(=O)C(N)C(C)C)c1 | {
"ESOL (logS)": -6.631503999999999,
"LogP": 1.7302999999999997,
"Molecular Weight": 267.32499999999993,
"QED": 0.7947432271170969
} | C14H21NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)C(N)C(C)C'] | [['[1*]C(=O)C(N)C(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
Cc1ccc(C(C)NC(=O)Cc2c(C)nn(C)c2C)cc1F | {
"ESOL (logS)": -6.246709000000001,
"LogP": 2.9043600000000014,
"Molecular Weight": 303.38100000000003,
"QED": 0.943784548262861
} | C17H22FN3O | ['[16*]c1ccc(C)c(F)c1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(C)c(F)c1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
O=C1CCCC(Nc2ccc(Cl)cc2)=C1S(=O)(=O)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -8.725556000000003,
"LogP": 4.8118000000000025,
"Molecular Weight": 411.31000000000006,
"QED": 0.7405050937266523
} | C18H16Cl2N2O3S | ['[5*]NC1=C(S([12*])(=O)=O)C(=O)CCC1', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[5*]N[5*]', '[5*]NC1=C(S([12*])(=O)=O)C(=O)CCC1', ['5', '12']], ['[5*]NC1=C(S([12*])(=O)=O)C(=O)CCC1', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
CC(C)[C@H]1COC(=O)N1c1nc(N[C@@H](C)c2ccc(C(=O)N3CCCCC3)c(F)c2)ncc1F | {
"ESOL (logS)": -9.611024800000004,
"LogP": 4.535200000000004,
"Molecular Weight": 473.52400000000034,
"QED": 0.6631286055609452
} | C24H29F2N5O3 | ['[8*]C(C)C', '[10*]N1C(=O)OC[C@@H]1[13*]', '[14*]c1ncc(F)c([14*])n1', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[8*]C(C)C', '[10*]N1C(=O)OC[C@@H]1[13*]', ['8', '13']], ['[4*][C@H]([8*])C', '[16*]c1ccc([16*])c(F)c1', ['8',... |
CN1CCC(c2n[nH]c3ccc(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)cc23)CC1 | {
"ESOL (logS)": -7.713850800000003,
"LogP": 4.103500000000003,
"Molecular Weight": 439.4590000000002,
"QED": 0.6624897987352136
} | C20H20F3N3O3S | ['[15*]C1CCN(C)CC1', '[14*]c1n[nH]c2ccc(S(=O)(=O)c3ccc([16*])cc3)cc12', '[3*]OC(F)(F)F'] | [['[3*]OC(F)(F)F', '[14*]c1n[nH]c2ccc(S(=O)(=O)c3ccc([16*])cc3)cc12', ['3', '16']], ['[14*]c1n[nH]c2ccc(S(=O)(=O)c3ccc([16*])cc3)cc12', '[15*]C1CCN(C)CC1', ['14', '15']]] |
O=C(Nc1cccc([N+](=O)[O-])c1)c1cn(-c2ccccc2)nc1-c1cccc(Cl)c1 | {
"ESOL (logS)": -9.113324000000002,
"LogP": 5.353200000000003,
"Molecular Weight": 418.84000000000015,
"QED": 0.3489714150745081
} | C22H15ClN4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([N+](=O)[O-])c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CC(=O)Nc1ccc(SCC(=O)Nc2cc(C)no2)cc1 | {
"ESOL (logS)": -6.654724399999999,
"LogP": 2.6722200000000003,
"Molecular Weight": 305.359,
"QED": 0.82965743830869
} | C14H15N3O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1cc(C)no1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)no1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](C(=O)NC[C@H]1O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(C)C)C(=O)OC2 | {
"ESOL (logS)": -12.1364236,
"LogP": 0.9469200000000011,
"Molecular Weight": 667.7200000000001,
"QED": 0.11677300046830669
} | C32H41N7O9 | ['[3*]OC', '[16*]c1c([16*])c(O)c2c(c1C)COC2=O', '[7*]=CC[8*]', '[1*]C(=O)CCC(=[7*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c(N)ncnc21'] | [['[1*]C(=O)CCC(=[7*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1c([16*])c(O)c2c(c1C)COC2=O', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[7*]=CC[8*]', '[1*]C(=O)CCC(=[7*])C', ['7', '7']],... |
COC(=O)C(c1ccccc1C)N1CCN(C(=O)c2ccco2)CC1 | {
"ESOL (logS)": -6.016724600000001,
"LogP": 2.2601200000000006,
"Molecular Weight": 342.3950000000001,
"QED": 0.7977451975741368
} | C19H22N2O4 | ['[3*]OC', '[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C(=O)C([4*])[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CCCNc1nc(-c2cc(OC)ccc2OC)cs1 | {
"ESOL (logS)": -7.9089334000000004,
"LogP": 3.649200000000002,
"Molecular Weight": 278.37699999999995,
"QED": 0.8756131102531964
} | C14H18N2O2S | ['[4*]CCC', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
NC(=O)C1CCCN(C(=O)Nc2cccc3ccccc23)C1 | {
"ESOL (logS)": -4.5180896000000015,
"LogP": 2.569000000000001,
"Molecular Weight": 297.3580000000001,
"QED": 0.8935667480326717
} | C17H19N3O2 | ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CCCNC(=O)N1CCN(S(=O)(=O)c2cccc(Cl)c2Cl)CC1 | {
"ESOL (logS)": -6.418000400000002,
"LogP": 2.4193000000000007,
"Molecular Weight": 380.29700000000014,
"QED": 0.8723857737239669
} | C14H19Cl2N3O3S | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccc(Cl)c1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccc(Cl)c1Cl', ['5', '12']]] |
CN(C)c1c(Cl)cccc1NC(=O)NCCN1CCOCC1 | {
"ESOL (logS)": -6.3419446000000015,
"LogP": 1.8596999999999997,
"Molecular Weight": 326.8280000000002,
"QED": 0.8669359923680062
} | C15H23ClN4O2 | ['[5*]N(C)C', '[16*]c1cccc(Cl)c1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N(C)C', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1[16*]', ['5', '16']]] |
COc1ccc(-c2cc(=O)oc3cc(OCC(=O)c4cccc([N+](=O)[O-])c4)ccc23)cc1 | {
"ESOL (logS)": -10.154935000000002,
"LogP": 4.638500000000003,
"Molecular Weight": 431.4000000000001,
"QED": 0.1814667023810979
} | C24H17NO7 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[16*]c1ccc2c([16*])cc(=O)oc2c1', '[3*]O[3*]', '[4*]CC([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1cccc([N+](=O)[O-])c1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['16', '16']]] |
O=S(=O)(c1cccc2cccnc12)N1CCOc2ccc(COCc3cccc(F)c3)cc2C1 | {
"ESOL (logS)": -9.861599000000004,
"LogP": 4.674000000000005,
"Molecular Weight": 478.54500000000024,
"QED": 0.4027843149251619
} | C26H23FN2O4S | ['[12*]S(=O)(=O)c1cccc2cccnc12', '[5*]N1CCOc2ccc([16*])cc2C1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCOc2ccc([16*])cc2C1', '[12*]S(=O)(=O)c1cccc2cccnc12', ['5', '12']], ['[4*]C[8*]', '[5*]N1CCOc2ccc([16*])cc2C1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
C#Cc1cccc(NCc2ccc(C#N)cc2F)c1 | {
"ESOL (logS)": -5.4869026000000005,
"LogP": 3.2907800000000016,
"Molecular Weight": 250.276,
"QED": 0.848352442169623
} | C16H11FN2 | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1F', ['8', '16']]] |
Cc1nn(-c2ccc(Cl)cc2)c(=O)c2c(C)noc12 | {
"ESOL (logS)": -3.6249912,
"LogP": 2.6439400000000006,
"Molecular Weight": 275.695,
"QED": 0.6848746881916938
} | C13H10ClN3O2 | ['[9*]n1nc(C)c2onc(C)c2c1=O', '[16*]c1ccc(Cl)cc1'] | [['[9*]n1nc(C)c2onc(C)c2c1=O', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
Cn1c2ccccc2c2ccc(N3CCN([C@@H]4CCN(C#N)C4)S3(=O)=O)cc21 | {
"ESOL (logS)": -4.861844000000001,
"LogP": 2.25368,
"Molecular Weight": 395.4880000000001,
"QED": 0.6241524605415535
} | C20H21N5O2S | ['[16*]c1ccc2c3ccccc3n(C)c2c1', '[5*]N1CCN([5*])S1(=O)=O', '[15*][C@@H]1CCN(C#N)C1'] | [['[5*]N1CCN([5*])S1(=O)=O', '[16*]c1ccc2c3ccccc3n(C)c2c1', ['5', '16']], ['[5*]N1CCN([5*])S1(=O)=O', '[15*][C@@H]1CCN(C#N)C1', ['5', '15']]] |
COc1ccc(S(=O)(=O)Nc2ccc(F)cc2F)c(OC)c1 | {
"ESOL (logS)": -7.004972800000002,
"LogP": 2.782800000000001,
"Molecular Weight": 329.32400000000007,
"QED": 0.9160036924523047
} | C14H13F2NO4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1F', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1[16*]', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']]] |
CCCCCCCCCCC1(C(=O)Nc2c(C)ccc3c2NCCC3=O)CCCC1 | {
"ESOL (logS)": -14.632734200000007,
"LogP": 7.023020000000007,
"Molecular Weight": 412.61800000000034,
"QED": 0.3837996180718019
} | C26H40N2O2 | ['[8*]CCCCCCCCCC', '[15*]C1([15*])CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1c(C)ccc2c1NCCC2=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)ccc2c1NCCC2=O', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[8*]CCCCCCCCCC', '[15*]C1([15*])CCCC1', ['8', '15']]] |
CN(NC(=O)CC(=O)NN(C)C(=S)c1ccc([N+](=O)[O-])cc1)C(=S)c1ccc([N+](=O)[O-])cc1 | {
"ESOL (logS)": -7.839531600000001,
"LogP": 1.8703000000000007,
"Molecular Weight": 490.5230000000002,
"QED": 0.2656816146661361
} | C19H18N6O6S2 | ['CN(NC(=O)CC(=O)NN(C)C(=S)c1ccc([N+](=O)[O-])cc1)C(=S)c1ccc([N+](=O)[O-])cc1'] | [] |
NC[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1 | {
"ESOL (logS)": -9.583364200000002,
"LogP": 4.492800000000003,
"Molecular Weight": 473.37100000000015,
"QED": 0.38594382148899137
} | C21H18BrFN4OS | ['[4*][C@@H](C[8*])CN', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Br)c([14*])s1', '[16*]c1ccnc2[nH]ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])CN', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Br)c([14*])s1', ['6', '14']], ['[4*][C@@H](C[8*])CN', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1cc(Br)c([14*])s1', '[16*]c1ccnc2[nH]ccc12', ['14', '16']]] |
O=C(CN1CCc2cc(F)ccc2C1)Nc1cccc(F)c1 | {
"ESOL (logS)": -5.602216800000001,
"LogP": 2.9616000000000007,
"Molecular Weight": 302.324,
"QED": 0.9451810150474629
} | C17H16F2N2O | ['[1*]C(=O)C[4*]', '[5*]N1CCc2cc(F)ccc2C1', '[5*]N[5*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2cc(F)ccc2C1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1', ['5', '16']]] |
COc1cccc(NC(=O)CN2CCN(c3ccccc3)C2=O)c1 | {
"ESOL (logS)": -6.9160986000000015,
"LogP": 2.5759000000000007,
"Molecular Weight": 325.368,
"QED": 0.9189017191530475
} | C18H19N3O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[10*]N1CCN([10*])C1=O', ['8', '10']], ['[10*]N1CCN([10*])C1=O', '[16*]c1ccccc1', ['10', '16']]] |
COCCCc1cc(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)cc(OCCOC)c1 | {
"ESOL (logS)": -14.475392600000003,
"LogP": 3.5573000000000023,
"Molecular Weight": 532.6280000000003,
"QED": 0.3843554826150795
} | C29H38F2N2O5 | ['[3*]OC', '[4*]CCC[8*]', '[16*]c1cc([16*])cc([16*])c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[15*][C@H]1CNCC[C@@]1([15*])O', '[16*]c1ccc(F)c(F)c1', '[15*]C1CC1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']]... |
C#CC(CC)(CC)NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -7.684028600000001,
"LogP": 2.392900000000001,
"Molecular Weight": 348.4680000000002,
"QED": 0.8029061500307589
} | C18H24N2O3S | ['[4*]C(C#C)(CC)CC', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C#C)(CC)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
C[C@]12CC[C@@H]3[C@H]4CC/C(=N/OCc5ccccc5)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O | {
"ESOL (logS)": -7.609636800000005,
"LogP": 5.492800000000007,
"Molecular Weight": 379.5440000000002,
"QED": 0.7053806040956231
} | C25H33NO2 | ['[3*]O/N=C1\\C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@H]2CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O/N=C1\\C=C2CC[C@@H]3[C@H](CC[C@]4(C)[C@@H](O)CC[C@@H]34)[C@H]2CC1', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(CN(C)C(=O)Nc2sc(C)nc2CC(C)C)no1 | {
"ESOL (logS)": -6.976580600000002,
"LogP": 3.0053400000000012,
"Molecular Weight": 323.422,
"QED": 0.9140665317242594
} | C14H21N5O2S | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nc(C)sc1[14*]', '[8*]CC(C)C'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C)sc1[14*]', ['5', '14']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[8*]CC(C)C', '[14*]c1nc(C)sc1[14*]', ['8', '14']]] |
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)C3CCCCC3)c2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -12.380235400000007,
"LogP": 5.576300000000006,
"Molecular Weight": 575.6720000000005,
"QED": 0.4299124648541564
} | C31H40F3N3O4 | ['[10*]N1C[C@H](C)[C@@H]([13*])Oc2c([16*])cccc2C1=O', '[8*][C@H](C)CO', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2c([16*])cccc2C1=O', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[8*][C@H](C)CO', '[10*]N1C[C@H](C)[C@@H]([13*])Oc2c([16*]... |
CCc1nsc(SCC(=O)c2ccc(F)cc2)n1 | {
"ESOL (logS)": -6.985861000000001,
"LogP": 3.2146000000000017,
"Molecular Weight": 282.36499999999995,
"QED": 0.6236107972085089
} | C12H11FN2OS2 | ['[8*]CC', '[14*]c1nsc([14*])n1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc(F)cc1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]CC', '[14*]c1nsc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nsc([14*])n1', ['11', '14']]] |
O=C(c1cc(Cl)c2c(c1)OCO2)N(CCO)C1CC1 | {
"ESOL (logS)": -5.278336200000001,
"LogP": 1.6656,
"Molecular Weight": 283.71100000000007,
"QED": 0.9130301286473362
} | C13H14ClNO4 | ['[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCO2', '[5*]N([5*])[5*]', '[4*]CCO', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)c2c(c1)OCO2', ['6', '16']]] |
COc1ccc2c(ccn2CCN)c1 | {
"ESOL (logS)": -3.9889431999999996,
"LogP": 1.6085999999999998,
"Molecular Weight": 190.24599999999995,
"QED": 0.7983228331982499
} | C11H14N2O | ['[3*]OC', '[9*]n1ccc2cc([16*])ccc21', '[8*]CCN'] | [['[3*]OC', '[9*]n1ccc2cc([16*])ccc21', ['3', '16']], ['[8*]CCN', '[9*]n1ccc2cc([16*])ccc21', ['8', '9']]] |
Cc1nnnn1CCC(=O)NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 | {
"ESOL (logS)": -8.619865,
"LogP": 1.9072199999999992,
"Molecular Weight": 503.92200000000037,
"QED": 0.4988512719335265
} | C22H23ClFN7O4 | ['[9*]n1nnnc1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[5*]N1CCC([15*])C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(Cl)c21', '[6*]C(=O)O', '[15*]C1CC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(Cl)c21', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(Cl)c21', ['6', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1nnnc1C', ['8', '9']], ['[9*]n1cc([16... |
COC(=O)C[C@H](C)S(=O)(=O)C[C@@H]1CN(C)CCO1 | {
"ESOL (logS)": -4.6765616,
"LogP": -0.3165999999999989,
"Molecular Weight": 279.358,
"QED": 0.6424616012072953
} | C11H21NO5S | ['[3*]OC', '[1*]C(=O)C[C@H](C)S(=O)(=O)C[8*]', '[13*][C@@H]1CN(C)CCO1'] | [['[1*]C(=O)C[C@H](C)S(=O)(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[C@H](C)S(=O)(=O)C[8*]', '[13*][C@@H]1CN(C)CCO1', ['8', '13']]] |
CCS(=O)(=O)N1CCCC(C(=O)NCC2CC2C)C1 | {
"ESOL (logS)": -5.5809496,
"LogP": 0.8203,
"Molecular Weight": 288.413,
"QED": 0.8142744331561467
} | C13H24N2O3S | ['[12*]S(=O)(=O)CC', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CC1C', ['8', '15']]] |
OC[C@@H]1CC2C(O)C(O)C1(O)CN2Cc1ccccc1 | {
"ESOL (logS)": -2.7795001999999993,
"LogP": -0.6641000000000006,
"Molecular Weight": 279.33599999999996,
"QED": 0.5900172135949346
} | C15H21NO4 | ['[8*]CO', '[5*]N1CC2(O)C(O)C(O)C1C[C@H]2[15*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N1CC2(O)C(O)C(O)C1C[C@H]2[15*]', ['4', '5']], ['[8*]CO', '[5*]N1CC2(O)C(O)C(O)C1C[C@H]2[15*]', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccc2nc(SC(C)C(=O)NC(C)C)[nH]c2c1 | {
"ESOL (logS)": -7.6590818,
"LogP": 2.966800000000001,
"Molecular Weight": 307.41900000000004,
"QED": 0.8052166044630389
} | C15H21N3O2S | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2[nH]1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['11', '14']]] |
C[N+]1(CCOCCOCCN)CCCC1.Cl.[Cl-] | {
"ESOL (logS)": -5.805366400000002,
"LogP": -2.3554999999999953,
"Molecular Weight": 289.24699999999996,
"QED": 0.40173332973717385
} | C11H26Cl2N2O2 | ['[5*][N+]1(C)CCCC1', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCN', 'Cl', '[Cl-]'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCN', ['3', '4']], ['[4*]CC[4*]', '[5*][N+]1(C)CCCC1', ['4', '5']]] |
Cc1ccc(CNC(=O)NCC(=O)N2CCc3sccc3C2)cc1 | {
"ESOL (logS)": -6.136993,
"LogP": 2.44062,
"Molecular Weight": 343.45200000000006,
"QED": 0.8956464122903915
} | C18H21N3O2S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCc2sccc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2sccc2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
COc1ccccc1N1CCN(CN2C(=O)CC(c3cccc(Cl)c3)C2=O)CC1 | {
"ESOL (logS)": -7.647815000000002,
"LogP": 2.9708000000000014,
"Molecular Weight": 413.90500000000014,
"QED": 0.7052367875228917
} | C22H24ClN3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN(C[8*])CC1', '[10*]N1C(=O)CC([15*])C1=O', '[16*]c1cccc(Cl)c1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCN(C[8*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCN(C[8*])CC1', '[10*]N1C(=O)CC([15*])C1=O', ['8', '10']], ['[10*]N1C(=O)CC([15*])C1=O', '[16*]c1cccc(Cl)c1', ['15', '16']]] |
COCCCC(=O)Nc1ccc(-n2cc(Cl)cn2)cc1 | {
"ESOL (logS)": -7.5924788,
"LogP": 2.8908000000000014,
"Molecular Weight": 293.754,
"QED": 0.8332862070961016
} | C14H16ClN3O2 | ['[3*]OC', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[9*]n1cc(Cl)cn1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[9*]n1cc(Cl)cn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COC(=O)C1CC(O)CN1Cc1cn(C)nc1C | {
"ESOL (logS)": -3.065605999999999,
"LogP": -0.1632800000000003,
"Molecular Weight": 253.30199999999996,
"QED": 0.7579613308937176
} | C12H19N3O3 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CC(O)CC1[13*]', '[4*]C[8*]', '[16*]c1cn(C)nc1C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CC(O)CC1[13*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CC(O)CC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1cn(C)nc1C', ['8', '16']]] |
CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](CO[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC | {
"ESOL (logS)": -35.84073820000001,
"LogP": 7.209500000000009,
"Molecular Weight": 828.1860000000005,
"QED": 0.0313765927712085
} | C45H85N3O10 | ['[1*]C(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[4*]', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]NC'] | [['[1*]C(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@@H]1O', ['3', '13']], ... |
O=C(NCCc1nc2ccccc2s1)c1cc2c(cc1O)OCO2 | {
"ESOL (logS)": -6.0976842000000016,
"LogP": 2.703100000000001,
"Molecular Weight": 342.37600000000015,
"QED": 0.7618778760834953
} | C17H14N2O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2ccccc2s1', '[16*]c1cc2c(cc1O)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2c(cc1O)OCO2', ['6', '16']], ['[4*]CC[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
CC(C)(CNC(=O)Cc1ccc2c(c1)CCCC2)c1ccncc1 | {
"ESOL (logS)": -7.607249400000002,
"LogP": 3.5969000000000024,
"Molecular Weight": 322.452,
"QED": 0.9137261366495422
} | C21H26N2O | ['[4*]CC([8*])(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCCC2', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)C', '[16*]c1ccncc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCCC2', ['8', '16']]] |
CC1=C(C(=O)Nc2ccccc2C(=O)NC2CCC(C)CC2)SCCO1 | {
"ESOL (logS)": -7.200892200000004,
"LogP": 3.928500000000003,
"Molecular Weight": 374.5060000000002,
"QED": 0.837936975087459
} | C20H26N2O3S | ['[1*]C(=O)C1=C(C)OCCS1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC(C)CC1'] | [['[1*]C(=O)C1=C(C)OCCS1', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
COc1ccc(NC(=O)Nc2cnc(Oc3ccnc(NC(=O)C4CC4)c3)c(C)c2)cc1C(F)(F)F | {
"ESOL (logS)": -11.061331600000003,
"LogP": 5.597220000000003,
"Molecular Weight": 501.4650000000002,
"QED": 0.38851370498690235
} | C24H22F3N5O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ncc([16*])cc1C', '[3*]O[3*]', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[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']], ['[3*]O[3*]', '[14*]c1ncc([16*])cc1C', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([... |
COc1ccc(/C=C/C(=O)Nc2ccc(C(=O)NC(C)(C)C)cc2)cc1 | {
"ESOL (logS)": -7.836592800000002,
"LogP": 3.8754000000000026,
"Molecular Weight": 352.4340000000001,
"QED": 0.8027422601996373
} | C21H24N2O3 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[... |
CSc1ncc(C(=O)NC(C)C)n1-c1ccccc1 | {
"ESOL (logS)": -5.898749400000001,
"LogP": 2.732400000000001,
"Molecular Weight": 275.377,
"QED": 0.8727562357754396
} | C14H17N3OS | ['[11*]SC', '[9*]n1c([14*])cnc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C', '[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*]n1c([14*])cnc1[14*]', ['6', '14']], ['[9*]n1c([14*])cnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]SC', '[9*]n1c([14*])cnc1[14*]', ['11', '14']]] |
CCCCCCCC/C=C\CCCCCCCCNC(=O)Nc1c(Cl)cc(Cl)cc1Cl | {
"ESOL (logS)": -21.437399799999998,
"LogP": 9.805799999999998,
"Molecular Weight": 489.95900000000006,
"QED": 0.1657638548130913
} | C25H39Cl3N2O | ['[7*]=CCCCCCCCC', '[4*]CCCCCCCCC=[7*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c(Cl)cc(Cl)cc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCCC=[7*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(Cl)cc(Cl)cc1Cl', ['5', '16']], ['[7*]=CCCCCCCCC', '[4*]CCCCCCCCC=[7*]', ['7', '7']]] |
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C(C)C(=O)N(C)C)c2ccc(C(=O)NCC3CCCC3)cc12 | {
"ESOL (logS)": -14.770012800000003,
"LogP": 5.237020000000006,
"Molecular Weight": 658.8209999999999,
"QED": 0.22718673788339977
} | C36H42N4O6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C', '[8*]C[8*]', '[9*]n1cc([16*])c2cc([16*])ccc21', '[1*]C(=O)C([8*])C', '[5*]N(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([8*])C', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1C', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc([1... |
CN(CCc1ccccn1)c1ncc(Br)cc1CO | {
"ESOL (logS)": -6.726166200000001,
"LogP": 2.4103000000000008,
"Molecular Weight": 322.206,
"QED": 0.91837394481683
} | C14H16BrN3O | ['[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1ccccn1', '[14*]c1ncc(Br)cc1[16*]', '[8*]CO'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncc(Br)cc1[16*]', ['5', '14']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]CO', '[14*]c1ncc(Br)cc1[16*]', ['8', '16']]] |
CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2 | {
"ESOL (logS)": -6.4146822000000014,
"LogP": 3.684700000000002,
"Molecular Weight": 391.8260000000001,
"QED": 0.7823821754275344
} | C20H19ClFNO4 | ['[6*]C(C)=O', '[5*]N[C@H]1c2cc([16*])ccc2OC(C)(C)[C@H]1O', '[1*]C([6*])=O', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[C@H]1c2cc([16*])ccc2OC(C)(C)[C@H]1O', ['1', '5']], ['[6*]C(C)=O', '[5*]N[C@H]1c2cc([16*])ccc2OC(C)(C)[C@H]1O', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(Cl)c1', ['6', '16']]] |
CCCN(CCC)c1ccc(F)cc1[C@@H](C)[NH2+]C | {
"ESOL (logS)": -8.163956,
"LogP": 2.7063000000000006,
"Molecular Weight": 253.38499999999996,
"QED": 0.7917611822530924
} | C15H26FN2+ | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CCC', '[16*]c1ccc(F)cc1[16*]', '[4*][C@@H]([8*])C', '[5*][NH2+]C'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*][NH2+]C', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[4*][C@@H]([8*])C', '[16*]c1ccc(F)cc1[16*]', ['8', '16']]] |
CSc1cccc(-c2nnc(NC(=O)c3ccc(F)c(F)c3)o2)c1 | {
"ESOL (logS)": -7.070615200000001,
"LogP": 3.9890000000000017,
"Molecular Weight": 347.346,
"QED": 0.7229451605969724
} | C16H11F2N3O2S | ['[11*]SC', '[16*]c1cccc([16*])c1', '[14*]c1nnc([14*])o1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[11*]SC', '[16*]c1cccc([16*])c1', ['11', '16']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
NC(=O)CCNC(=O)c1cn(C2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)nc(O)c12 | {
"ESOL (logS)": -3.6189860000000014,
"LogP": -3.0641999999999987,
"Molecular Weight": 396.3600000000001,
"QED": 0.26107800374898726
} | C15H20N6O7 | ['[4*]CCC(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c2c(O)nc(N)nc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2c(O)nc(N)nc21', ['6', '16']], ['[8*]CO', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cc([16*])c2c(O)nc(N)nc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
N#CC(CCOc1ccccc1F)C(=O)N1CCCC1 | {
"ESOL (logS)": -6.5398996,
"LogP": 2.3567800000000005,
"Molecular Weight": 276.31100000000004,
"QED": 0.8292079733934664
} | C15H17FN2O2 | ['[1*]C(=O)C(C#N)CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F', '[5*]N1CCCC1'] | [['[1*]C(=O)C(C#N)CC[4*]', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C(C#N)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']]] |
Cc1cc(OC(c2ccc(C(=O)NCCC(=O)O)cc2)C2CCC2)cc(C)c1-n1cc(C(F)(F)F)cn1 | {
"ESOL (logS)": -12.782861600000004,
"LogP": 5.632640000000006,
"Molecular Weight": 515.5320000000002,
"QED": 0.3852055354006332
} | C27H28F3N3O4 | ['[16*]c1cc(C)c([16*])c(C)c1', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(=O)O', '[15*]C1CCC1', '[9*]n1cc([16*])cn1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c([16*])c(C)c1', ['3', '16']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])[8*]', '[15*]C1CCC1', ['8', '15']], ['[4*]C([8*])[8*]', '[1... |
CCS(=O)(=O)NCC(O)c1ccc2c(c1)CCCC2 | {
"ESOL (logS)": -5.936039600000001,
"LogP": 1.5381000000000002,
"Molecular Weight": 283.3930000000001,
"QED": 0.8611381820825459
} | C14H21NO3S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc2c(c1)CCCC2'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]CC([8*])O', '[16*]c1ccc2c(c1)CCCC2', ['8', '16']]] |
COc1ccc(-c2cn3nc(N4CCCC(C(=O)Nc5ccc(C)c(C)c5)C4)sc3n2)cc1 | {
"ESOL (logS)": -8.985018400000005,
"LogP": 4.938340000000005,
"Molecular Weight": 461.5910000000001,
"QED": 0.4558850954283925
} | C25H27N5O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1cn2nc([14*])sc2n1', '[5*]N1CCCC([15*])C1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCC([15*])C1', '[14*]c1cn2nc([14*])sc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[14*]c1cn2nc([14*])sc2n1', '[16*]c1ccc([16*])cc1', [... |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H]... | {
"ESOL (logS)": -51.05809380000005,
"LogP": -5.6914599999999,
"Molecular Weight": 2316.7279999999982,
"QED": 0.009799094633508424
} | C106H162N32O25S | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cnc[nH]1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]... | [['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)... |
CCN(CC)CCc1cn(S(=O)(=O)c2ccccc2)c2ccccc12 | {
"ESOL (logS)": -9.336682200000002,
"LogP": 3.7626000000000026,
"Molecular Weight": 356.49100000000004,
"QED": 0.6471899088132913
} | C20H24N2O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[8*]', '[16*]c1cn(S(=O)(=O)c2ccccc2)c2ccccc12'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cn(S(=O)(=O)c2ccccc2)c2ccccc12', ['8', '16']]] |
CCCC[C@H](CCN(O)C=O)C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C | {
"ESOL (logS)": -10.012749600000001,
"LogP": 1.6495999999999997,
"Molecular Weight": 343.46800000000013,
"QED": 0.3584526107959799
} | C17H33N3O4 | ['[1*]C(=O)[C@H](CCCC)CCN(O)C=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N(C)C'] | [['[1*]C(=O)[C@H](CCCC)CCN(O)C=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']]] |
Nc1ccc(-c2n[nH]c(Cc3nccs3)n2)cc1 | {
"ESOL (logS)": -4.5171524,
"LogP": 2.1012,
"Molecular Weight": 257.322,
"QED": 0.7040307288271413
} | C12H11N5S | ['[16*]c1ccc(N)cc1', '[14*]c1n[nH]c([14*])n1', '[8*]C[8*]', '[14*]c1nccs1'] | [['[8*]C[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nccs1', ['8', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(N)cc1', ['14', '16']]] |
O=C(CNC(=O)c1cnc(Cc2ccccc2)s1)NC1CC1 | {
"ESOL (logS)": -6.9371165999999995,
"LogP": 1.7422999999999997,
"Molecular Weight": 315.3980000000001,
"QED": 0.852826984262685
} | C16H17N3O2S | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[8*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', ... |
CCOCC1CN(S(=O)(=O)N(C)C)Cc2cnn(CC3CC3)c21.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.439374400000002,
"LogP": 1.6684999999999999,
"Molecular Weight": 456.4870000000002,
"QED": 0.6693458210360547
} | C17H27F3N4O5S | ['[4*]CC', '[3*]O[3*]', '[4*]CC1CN(S(=O)(=O)N(C)C)Cc2cnn([9*])c21', '[8*]C[8*]', '[15*]C1CC1', 'O=C(O)C(F)(F)F'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC1CN(S(=O)(=O)N(C)C)Cc2cnn([9*])c21', ['3', '4']], ['[8*]C[8*]', '[4*]CC1CN(S(=O)(=O)N(C)C)Cc2cnn([9*])c21', ['8', '9']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(C)Nc1c(C(N)=O)cnc2cc(-c3ccc(S(C)(=O)=O)cc3)ccc12 | {
"ESOL (logS)": -7.4869676000000025,
"LogP": 3.2245000000000017,
"Molecular Weight": 383.4730000000001,
"QED": 0.7041589048461103
} | C20H21N3O3S | ['[4*]C(C)C', '[5*]N[5*]', '[16*]c1ccc2c([16*])c([16*])cnc2c1', '[6*]C(N)=O', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])c([16*])cnc2c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc2c([16*])c([16*])cnc2c1', ['6', '16']], ['[16*]c1ccc2c([16*])c([16*])cnc2c1', '[16*]c1ccc(S(C)(=O)=O)cc1', ['16', '16']]] |
CCOCCOC(C)C(=O)Nc1c(F)cccc1F | {
"ESOL (logS)": -7.9276168,
"LogP": 2.3449,
"Molecular Weight": 273.279,
"QED": 0.7756696525763521
} | C13H17F2NO3 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', ['5', '16']]] |
COCCOc1ccc(NC(=O)Nc2cccc(C(C)=O)c2)cc1F | {
"ESOL (logS)": -9.100844600000002,
"LogP": 3.6975000000000025,
"Molecular Weight": 346.35800000000006,
"QED": 0.5919637747844709
} | C18H19FN2O4 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[6*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5'... |
CCc1c(-c2ccc(O)cc2)oc(-c2ccc(O)cc2)c1-c1ccccc1 | {
"ESOL (logS)": -8.619956200000004,
"LogP": 6.254200000000005,
"Molecular Weight": 356.42100000000005,
"QED": 0.45397881528272993
} | C24H20O3 | ['[8*]CC', '[14*]c1oc([14*])c([16*])c1[16*]', '[16*]c1ccc(O)cc1', '[16*]c1ccc(O)cc1', '[16*]c1ccccc1'] | [['[8*]CC', '[14*]c1oc([14*])c([16*])c1[16*]', ['8', '16']], ['[14*]c1oc([14*])c([16*])c1[16*]', '[16*]c1ccc(O)cc1', ['14', '16']], ['[14*]c1oc([14*])c([16*])c1[16*]', '[16*]c1ccc(O)cc1', ['14', '16']], ['[14*]c1oc([14*])c([16*])c1[16*]', '[16*]c1ccccc1', ['16', '16']]] |
Cc1nn(C2CCCCC2)c2sc(C(=O)N[C@H]3CC[C@H](N4CCC(N)CC4)CC3)cc12 | {
"ESOL (logS)": -7.779275800000004,
"LogP": 4.375520000000003,
"Molecular Weight": 443.6610000000004,
"QED": 0.7353964720580289
} | C24H37N5OS | ['[9*]n1nc(C)c2cc([14*])sc21', '[15*]C1CCCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', '[5*]N1CCC(N)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[5*]N1CCC(N)CC1', '[15*][C@H]1CC[C@H]([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc(C)c2cc([14*])sc21', ['6', '14']], ['[9*]n1nc(C)c2cc([14*])sc21', '[15*]C1CCCCC1', ['9', '15']]] |
Cc1nn2c(-c3nc4ccccc4[nH]3)c(-c3ccccc3)nc2s1 | {
"ESOL (logS)": -5.693702400000001,
"LogP": 4.309520000000002,
"Molecular Weight": 331.40400000000005,
"QED": 0.5242207344217985
} | C18H13N5S | ['[14*]c1nc2sc(C)nn2c1[14*]', '[14*]c1nc2ccccc2[nH]1', '[16*]c1ccccc1'] | [['[14*]c1nc2sc(C)nn2c1[14*]', '[14*]c1nc2ccccc2[nH]1', ['14', '14']], ['[14*]c1nc2sc(C)nn2c1[14*]', '[16*]c1ccccc1', ['14', '16']]] |
CCc1ccc(S(=O)(=O)N2CCC3NC(=O)CC32)cc1 | {
"ESOL (logS)": -4.1884462,
"LogP": 0.9004999999999996,
"Molecular Weight": 294.376,
"QED": 0.900491178938649
} | C14H18N2O3S | ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCC2NC(=O)CC21'] | [['[5*]N1CCC2NC(=O)CC21', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(OC)c(-n2c3c(cc(-c4nc(-c5ccc(Cl)cc5)cs4)c2=O)C(=O)CC(C)(C)C3)c1 | {
"ESOL (logS)": -10.374266600000006,
"LogP": 6.453700000000004,
"Molecular Weight": 521.0380000000004,
"QED": 0.30206933366816235
} | C28H25ClN2O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[9*]n1c2c(cc([16*])c1=O)C(=O)CC(C)(C)C2', '[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[9*]n1c2c(cc([16*])c1=O)C(=O)CC(C)(C)C2', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']], ['[14*]c1csc([14*])n1', '[9*]n1c2c(cc([16*])c1=O)C(=O)CC(C)(C)C2', ['14', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(... |
C[C@@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@@H](C(=O)C[C@H](O)C(F)(F)F)CC[C@H]12 | {
"ESOL (logS)": -7.392266800000004,
"LogP": 4.888600000000006,
"Molecular Weight": 416.5240000000001,
"QED": 0.688823742266955
} | C23H35F3O3 | ['[15*][C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@]21C', '[6*]C(=O)C[C@H](O)C(F)(F)F'] | [['[6*]C(=O)C[C@H](O)C(F)(F)F', '[15*][C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@]4(C)[C@H]3CC[C@]21C', ['6', '15']]] |
O=C(NC[C@H](O)c1c(F)cccc1F)c1ccc[nH]c1=O | {
"ESOL (logS)": -4.9317884,
"LogP": 1.1165000000000003,
"Molecular Weight": 294.257,
"QED": 0.7899220843907758
} | C14H12F2N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@@H]([8*])O', '[16*]c1c(F)cccc1F', '[16*]c1ccc[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc[nH]c1=O', ['6', '16']], ['[4*]C[C@@H]([8*])O', '[16*]c1c(F)cccc1F', ['8', '16']]] |
CC(=O)N1CCC2(CC1)CCN(S(=O)(=O)c1ccccc1F)C2 | {
"ESOL (logS)": -4.397348000000001,
"LogP": 1.8488,
"Molecular Weight": 340.4200000000001,
"QED": 0.825495504044134
} | C16H21FN2O3S | ['[1*]C(C)=O', '[5*]N1CCC2(CC1)CCN([5*])C2', '[12*]S(=O)(=O)c1ccccc1F'] | [['[1*]C(C)=O', '[5*]N1CCC2(CC1)CCN([5*])C2', ['1', '5']], ['[5*]N1CCC2(CC1)CCN([5*])C2', '[12*]S(=O)(=O)c1ccccc1F', ['5', '12']]] |
Nc1c(C(=O)N/N=C/c2cccnc2)oc2nc(-c3ccccc3)cc(-c3ccco3)c12 | {
"ESOL (logS)": -8.403695400000004,
"LogP": 4.4959000000000024,
"Molecular Weight": 423.43200000000013,
"QED": 0.31732267824031557
} | C24H17N5O3 | ['[14*]c1cc([16*])c2c(N)c([14*])oc2n1', '[6*]C(=O)N/N=C/c1cccnc1', '[16*]c1ccccc1', '[14*]c1ccco1'] | [['[6*]C(=O)N/N=C/c1cccnc1', '[14*]c1cc([16*])c2c(N)c([14*])oc2n1', ['6', '14']], ['[14*]c1cc([16*])c2c(N)c([14*])oc2n1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1ccco1', '[14*]c1cc([16*])c2c(N)c([14*])oc2n1', ['14', '16']]] |
Nc1nc2c(s1)Cc1cc(-c3ccc4c(c3)OCO4)ccc1-2 | {
"ESOL (logS)": -4.421930400000002,
"LogP": 3.6922000000000015,
"Molecular Weight": 308.362,
"QED": 0.5824196032788705
} | C17H12N2O2S | ['[16*]c1ccc2c(c1)Cc1sc(N)nc1-2', '[16*]c1ccc2c(c1)OCO2'] | [['[16*]c1ccc2c(c1)Cc1sc(N)nc1-2', '[16*]c1ccc2c(c1)OCO2', ['16', '16']]] |
O=C(NC1C[C@H]2CC[C@H](C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1ccccc1 | {
"ESOL (logS)": -10.362339800000004,
"LogP": 6.571300000000006,
"Molecular Weight": 464.5840000000002,
"QED": 0.3622210979448985
} | C31H29FN2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1[C@@H]2CC[C@@H]1CC([15*])C2', '[4*]C[8*]', '[16*]c1ccc2cc(F)ccc2c1', '[16*]c1ccccc1[16*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1[C@@H]2CC[C@@H]1CC([15*])C2', ['4', '5']], ['[5*]N[5*]', '[5*]N1[C@@H]2CC[C@@H]1CC([15*])C2', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2cc(F)ccc2c1', ['8', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1ccccc1'... |
NC(=S)c1cccc(-c2cn(CC(CO)(C(F)F)C(F)F)c3cc(C(O)CC(F)F)ccc23)c1 | {
"ESOL (logS)": -13.144075200000003,
"LogP": 5.140000000000005,
"Molecular Weight": 504.4960000000001,
"QED": 0.26423140466724154
} | C23H22F6N2O2S | ['[16*]c1cccc(C(N)=S)c1', '[9*]n1cc([16*])c2ccc([16*])cc21', '[8*]CC(CO)(C(F)F)C(F)F', '[8*]C(O)CC(F)F'] | [['[8*]CC(CO)(C(F)F)C(F)F', '[9*]n1cc([16*])c2ccc([16*])cc21', ['8', '9']], ['[8*]C(O)CC(F)F', '[9*]n1cc([16*])c2ccc([16*])cc21', ['8', '16']], ['[16*]c1cccc(C(N)=S)c1', '[9*]n1cc([16*])c2ccc([16*])cc21', ['16', '16']]] |
CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@H](N(C)C)[C@H](OC)C3)[C@H](C)CCC1=O)[C@H](C)C[C@@H]2OC | {
"ESOL (logS)": -13.032146200000003,
"LogP": 6.071400000000007,
"Molecular Weight": 803.0909999999999,
"QED": 0.1822686835536205
} | C45H74N2O10 | ['[8*]CC', '[7*]=C(C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@@H]([15*])C[C@@H](C)C/C(C)=C/[C@@H]([15*])C(=O)CC[C@H]1C)[C@@H]([15*])C[C@H]2C', '[3*]OC', '[7*]=C[C@@H]1CC[C@H]([15*])[C@H]([15*])C1', '[5*]N(C)C', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=C(C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@@H]([15*])C[C@@H](C)C/C(C)=C/[C@@H]([15*])C(=O)CC[C@H]1C)[C@@H]([15*])C[C@H]2C', ['3', '15']], ['[3*]OC', '[7*]=C[C@@H]1CC[C@H]([15*])[C@H]([15*])C1', ['3', '15']], ['[3*]OC', '[7*]=C(C)[C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]([C@@H]([1... |
CCCNC(=O)C1CCN(c2ncnc3c2nc2n3CCCCC2)CC1 | {
"ESOL (logS)": -5.994177800000001,
"LogP": 2.2952999999999992,
"Molecular Weight": 356.4740000000003,
"QED": 0.9095830792598705
} | C19H28N6O | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1ncnc2c1nc1n2CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncnc2c1nc1n2CCCCC1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CC(C)Cc1nc(OCC(=O)N2CCOCC2)c(C#N)c2c1CCC2 | {
"ESOL (logS)": -6.5224378000000005,
"LogP": 1.8780799999999995,
"Molecular Weight": 343.42700000000013,
"QED": 0.8158214567066906
} | C19H25N3O3 | ['[8*]CC(C)C', '[14*]c1nc([14*])c2c(c1C#N)CCC2', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c2c(c1C#N)CCC2', ['3', '14']], ['[8*]CC(C)C', '[14*]c1nc([14*])c2c(c1C#N)CCC2', ['8', '14']]] |
Cc1c2c(cc[n+]1CCC(C)C)c1ccc(OCCC(C)C)cc1n2CCc1nnn[nH]1 | {
"ESOL (logS)": -12.453543800000002,
"LogP": 4.617220000000003,
"Molecular Weight": 435.5960000000002,
"QED": 0.36908948339803516
} | C25H35N6O+ | ['[9*]n1c2cc([16*])ccc2c2cc[n+](CCC(C)C)c(C)c21', '[3*]O[3*]', '[4*]CCC(C)C', '[8*]CC[8*]', '[14*]c1nnn[nH]1'] | [['[3*]O[3*]', '[4*]CCC(C)C', ['3', '4']], ['[3*]O[3*]', '[9*]n1c2cc([16*])ccc2c2cc[n+](CCC(C)C)c(C)c21', ['3', '16']], ['[8*]CC[8*]', '[9*]n1c2cc([16*])ccc2c2cc[n+](CCC(C)C)c(C)c21', ['8', '9']], ['[8*]CC[8*]', '[14*]c1nnn[nH]1', ['8', '14']]] |
O=C(CO)N1CCC(c2cc3c(-c4cncc(NCc5cccc(F)c5)n4)ccnc3[nH]2)CC1 | {
"ESOL (logS)": -8.726902600000003,
"LogP": 3.469400000000002,
"Molecular Weight": 460.5130000000002,
"QED": 0.40681762323556486
} | C25H25FN6O2 | ['[1*]C(=O)CO', '[5*]N1CCC([15*])CC1', '[14*]c1cc2c([16*])ccnc2[nH]1', '[14*]c1cncc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CO', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cncc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[14*]c1cc2c([16*])ccnc2[nH]1', '[5*]N1CCC([15*])CC1', ['14', '15']], ['[14*]c1cncc([14*])n1', '[14*]c1cc2c([16*])ccnc2[nH]1',... |
O=C(NCC1CC1)[C@H]1C[C@H]2OCC[C@H]2N(CCc2ccccc2)C1 | {
"ESOL (logS)": -7.460288199999999,
"LogP": 2.2346999999999992,
"Molecular Weight": 328.456,
"QED": 0.8706356858284198
} | C20H28N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CC1', '[5*]N1C[C@@H]([15*])C[C@H]2OCC[C@H]21', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1C[C@@H]([15*])C[C@H]2OCC[C@H]21', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@@H]([15*])C[C@H]2OCC[C@H]21', ['6', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)(C)c1nnnn1Cc1csc(-c2ncccn2)n1 | {
"ESOL (logS)": -4.6179618,
"LogP": 1.9324,
"Molecular Weight": 301.379,
"QED": 0.7348990322747941
} | C13H15N7S | ['[8*]C(C)(C)C', '[9*]n1nnnc1[14*]', '[8*]C[8*]', '[14*]c1csc([14*])n1', '[14*]c1ncccn1'] | [['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[8*]C(C)(C)C', '[9*]n1nnnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ncccn1', ['14', '14']]] |
CNC(=O)c1ccc(NC(=O)N2CCN(C(=O)c3ccco3)CC2)cc1Cl | {
"ESOL (logS)": -5.525102400000001,
"LogP": 2.2824999999999998,
"Molecular Weight": 390.8270000000001,
"QED": 0.8400863324553085
} | C18H19ClN4O4 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]... |
COc1ccccc1-c1cc(C)nc2onc(N)c12 | {
"ESOL (logS)": -4.2638,
"LogP": 2.78902,
"Molecular Weight": 255.27699999999996,
"QED": 0.7617052275605365
} | C14H13N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[16*]c1cc(C)nc2onc(N)c12'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[16*]c1ccccc1[16*]', '[16*]c1cc(C)nc2onc(N)c12', ['16', '16']]] |
CN(C)S(=O)(=O)N1CCCC(CCc2ccccc2F)C1 | {
"ESOL (logS)": -6.7917622,
"LogP": 2.2767,
"Molecular Weight": 314.426,
"QED": 0.8364022422786989
} | C15H23FN2O2S | ['[15*]C1CCCN(S(=O)(=O)N(C)C)C1', '[8*]CC[8*]', '[16*]c1ccccc1F'] | [['[8*]CC[8*]', '[15*]C1CCCN(S(=O)(=O)N(C)C)C1', ['8', '15']], ['[8*]CC[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
O=Cc1csc(-c2ccccc2O)n1 | {
"ESOL (logS)": -3.7292416000000004,
"LogP": 2.3282000000000003,
"Molecular Weight": 205.238,
"QED": 0.7653148244626062
} | C10H7NO2S | ['[14*]c1nc(C=O)cs1', '[16*]c1ccccc1O'] | [['[14*]c1nc(C=O)cs1', '[16*]c1ccccc1O', ['14', '16']]] |
COCCNC(=O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -6.7083996,
"LogP": 0.9889999999999999,
"Molecular Weight": 344.4080000000001,
"QED": 0.7810680280058904
} | C15H21FN2O4S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CCOC(=O)c1cn[nH]c1-c1cc(OC)cc(OC)c1 | {
"ESOL (logS)": -6.2874884,
"LogP": 2.2706,
"Molecular Weight": 276.292,
"QED": 0.8479372604860905
} | C14H16N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]ncc1[16*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]ncc1[16*]', ['6', '16']], ['[14*]c1[nH]ncc1[16*]', '[16*]c1cc([16*])cc([16*])c1', ['14', '16']]] |
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