smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cnc(NC(=O)c2cc(C(C)C)[nH]n2)s1 | {
"ESOL (logS)": -4.822729,
"LogP": 2.55032,
"Molecular Weight": 250.32700000000003,
"QED": 0.8790315805865194
} | C11H14N4OS | ['[14*]c1ncc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
Cc1ccn2c(=NC(=O)Cc3cn(C)c4ccccc34)[nH]nc2c1 | {
"ESOL (logS)": -4.3135692,
"LogP": 2.1325199999999995,
"Molecular Weight": 319.36800000000005,
"QED": 0.6148732625015144
} | C18H17N5O | ['[8*]CC(=O)N=c1[nH]nc2cc(C)ccn12', '[16*]c1cn(C)c2ccccc12'] | [['[8*]CC(=O)N=c1[nH]nc2cc(C)ccn12', '[16*]c1cn(C)c2ccccc12', ['8', '16']]] |
O=c1n(Cc2ncc(-c3ccccc3Cl)s2)nc(-c2ccc(Cl)cc2)n1C[C@H](O)C(F)(F)F | {
"ESOL (logS)": -10.168700800000003,
"LogP": 5.113600000000004,
"Molecular Weight": 515.3440000000002,
"QED": 0.38746172947586266
} | C21H15Cl2F3N4O2S | ['[9*]n1nc([14*])n([9*])c1=O', '[8*]C[8*]', '[14*]c1cnc([14*])s1', '[16*]c1ccccc1Cl', '[16*]c1ccc(Cl)cc1', '[8*]C[C@H](O)C(F)(F)F'] | [['[8*]C[8*]', '[9*]n1nc([14*])n([9*])c1=O', ['8', '9']], ['[8*]C[C@H](O)C(F)(F)F', '[9*]n1nc([14*])n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1ccccc1Cl', ['14', '16']], ['[9*]n1nc([14*])n([9*])c1=O', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cc1ccnc(NC(=O)c2cc(Br)cn2C)c1 | {
"ESOL (logS)": -4.608034000000001,
"LogP": 2.7433200000000006,
"Molecular Weight": 294.15200000000004,
"QED": 0.925425771559885
} | C12H12BrN3O | ['[14*]c1cc(C)ccn1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Br)cn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(Br)cn1C', ['6', '14']]] |
Cc1ccc(C(=O)Nc2cc(C)nn2-c2nc(C)cc(C)n2)c(C)c1 | {
"ESOL (logS)": -5.921269200000001,
"LogP": 3.4567000000000023,
"Molecular Weight": 335.4110000000001,
"QED": 0.7954164172376494
} | C19H21N5O | ['[16*]c1ccc(C)cc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', '[14*]c1nc(C)cc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1C', ['6', '16']], ['[9*]n1nc(C)cc1[14*]', '[14*]c1nc(C)cc(C)n1', ['9', '14']]] |
CN(C[C@@H](CCN1CCC(N2C(=O)CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cccc2ccccc12 | {
"ESOL (logS)": -13.124927200000005,
"LogP": 6.396000000000007,
"Molecular Weight": 580.5560000000003,
"QED": 0.2897382392971465
} | C32H35Cl2N3O3 | ['[5*]N([5*])C', '[4*]CC[C@@H]([8*])C[4*]', '[5*]N1CCC([15*])CC1', '[10*]N1C(=O)CCCC1=O', '[16*]c1ccc(Cl)c(Cl)c1', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC[C@@H]([8*])C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[C@@H]([8*])C[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']], ['[4*]CC[C@@H]([8*])C[4*]', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']], ['[10*]N1C(=O)CCCC1=O', '[5*]... |
C=CCCC(=O)N1C[C@H](NC(=O)CCCCCC)C1=O | {
"ESOL (logS)": -9.0935396,
"LogP": 1.7765999999999995,
"Molecular Weight": 280.36799999999994,
"QED": 0.3975340477594306
} | C15H24N2O3 | ['[1*]C(=O)CCC=C', '[10*]N1C[C@H]([15*])C1=O', '[5*]N[5*]', '[1*]C(=O)CCCCCC'] | [['[1*]C(=O)CCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC=C', '[10*]N1C[C@H]([15*])C1=O', ['1', '10']], ['[5*]N[5*]', '[10*]N1C[C@H]([15*])C1=O', ['5', '15']]] |
COc1ccc(CCN2CCC[C@H]2COCc2ccccc2)cc1 | {
"ESOL (logS)": -10.0487094,
"LogP": 3.9189000000000034,
"Molecular Weight": 325.45199999999994,
"QED": 0.734139806040551
} | C21H27NO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N1CCC[C@H]1[13*]', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCC[C@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC[C@H]1[13*]', ['8', '13']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['... |
CCOc1cc(C#N)ccc1OCC1CCOCC1 | {
"ESOL (logS)": -6.636489600000001,
"LogP": 2.762380000000001,
"Molecular Weight": 261.32099999999997,
"QED": 0.8174523204818349
} | C15H19NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCOCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']]] |
CCc1cnc(CN(C(C)=O)[C@@H]2CC[NH+](CCc3ccncc3)C2)o1 | {
"ESOL (logS)": -7.374048200000001,
"LogP": 0.8804000000000012,
"Molecular Weight": 343.451,
"QED": 0.8106260260992733
} | C19H27N4O2+ | ['[8*]CC', '[14*]c1cnc([14*])o1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C(C)=O', '[5*][NH+]1CC[C@@H]([15*])C1', '[4*]CC[8*]', '[16*]c1ccncc1'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*][NH+]1CC[C@@H]([15*])C1', ['4', '5']], ['[5*]N([5*])[5*]', '[5*][NH+]1CC[C@@H]([15*])C1', ['5', '15']], ['[8*]CC', '[14*]c1cnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cnc([14*])o1', ['8', '14']], ['[... |
O=C1NC(N2CCCCC2)=N/C1=C\c1c[nH]c2ncccc12 | {
"ESOL (logS)": -3.1967102,
"LogP": 1.8754999999999997,
"Molecular Weight": 295.34600000000006,
"QED": 0.7888841013940449
} | C16H17N5O | ['[7*]=C1N=C(N2CCCCC2)NC1=O', '[7*]=Cc1c[nH]c2ncccc12'] | [['[7*]=C1N=C(N2CCCCC2)NC1=O', '[7*]=Cc1c[nH]c2ncccc12', ['7', '7']]] |
Cc1cnn(CC(=O)NCCc2nc3c(s2)CCCC3)c1 | {
"ESOL (logS)": -6.219401400000001,
"LogP": 1.8857199999999996,
"Molecular Weight": 304.4190000000001,
"QED": 0.9173685483078645
} | C15H20N4OS | ['[9*]n1cc(C)cn1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nc2c(s1)CCCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cc(C)cn1', ['8', '9']], ['[4*]CC[8*]', '[14*]c1nc2c(s1)CCCC2', ['8', '14']]] |
O=C(CSc1nncs1)NCc1cccc(Cl)c1 | {
"ESOL (logS)": -6.640809600000001,
"LogP": 2.6000000000000005,
"Molecular Weight": 299.808,
"QED": 0.8623618182556051
} | C11H10ClN3OS2 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nncs1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
CC(=O)N(CCc1ccccc1)CC(=O)N1CCCC2CCCC21 | {
"ESOL (logS)": -7.251708200000001,
"LogP": 2.8687000000000014,
"Molecular Weight": 328.45600000000013,
"QED": 0.8337620167723185
} | C20H28N2O2 | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1ccccc1', '[1*]C(=O)C[4*]', '[5*]N1CCCC2CCCC21'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC2CCCC21', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cn1c(C(=O)O)cc2cc(O)c(O)cc21 | {
"ESOL (logS)": -2.2137979999999997,
"LogP": 1.2876999999999998,
"Molecular Weight": 207.18499999999997,
"QED": 0.6150706065081649
} | C10H9NO4 | ['[14*]c1cc2cc(O)c(O)cc2n1C', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[14*]c1cc2cc(O)c(O)cc2n1C', ['6', '14']]] |
O=C(c1cccc(F)c1)N1CCCC1c1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -5.736077400000001,
"LogP": 3.9643000000000024,
"Molecular Weight": 341.3820000000001,
"QED": 0.8297242100035651
} | C20H20FNO3 | ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[5*]N1CCCC1[13*]', '[16*]c1ccc2c(c1)OCCCO2'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1ccc2c(c1)OCCCO2', ['13', '16']]] |
CC(=O)NC(C(=O)Oc1ccc(C#N)cc1)C1CCCC1 | {
"ESOL (logS)": -5.605157600000001,
"LogP": 2.1585799999999997,
"Molecular Weight": 286.33100000000013,
"QED": 0.6791861555087775
} | C16H18N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[3*]O[3*]', '[16*]c1ccc(C#N)cc1', '[15*]C1CCCC1'] | [['[1*]C(=O)C([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[15*]C1CCCC1', ['8', '15']]] |
O=C(Cc1ccc(NC(=O)C2CCCC2)cc1)NC1CC1 | {
"ESOL (logS)": -6.712457000000001,
"LogP": 2.636400000000001,
"Molecular Weight": 286.37500000000006,
"QED": 0.8739231077210489
} | C17H22N2O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN(C)CCOc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 | {
"ESOL (logS)": -7.118036800000001,
"LogP": 3.1060000000000016,
"Molecular Weight": 325.36400000000003,
"QED": 0.7807853189493934
} | C19H19NO4 | ['[5*]N(C)C', '[4*]CC[4*]', '[3*]O[3*]', '[14*]c1cc(=O)c2c(O)cc([16*])cc2o1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(=O)c2c(O)cc([16*])cc2o1', ['3', '16']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[14*]c1cc(=O)c2c(O)cc([16*])cc2o1', '[16*]c1ccccc1', ['14', '16']]] |
CS(=O)(=O)Nc1cc(-c2ccccc2)sc1C(N)=O | {
"ESOL (logS)": -5.4293776000000005,
"LogP": 1.8855,
"Molecular Weight": 296.3730000000001,
"QED": 0.9024438819791651
} | C12H12N2O3S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', '[16*]c1ccccc1', '[6*]C(N)=O'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[14*]c1cc([16*])c([14*])s1', ['5', '16']], ['[6*]C(N)=O', '[14*]c1cc([16*])c([14*])s1', ['6', '14']], ['[14*]c1cc([16*])c([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
CC(C)CC(NC(=O)C(O)c1ccccc1Oc1ccccc1)[C@@H](O)CC(=O)N[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)C(C)C | {
"ESOL (logS)": -23.2422526,
"LogP": 2.6014000000000053,
"Molecular Weight": 847.9630000000001,
"QED": 0.06300269716824239
} | C44H57N5O12 | ['[1*]C(=O)C[C@H](O)C([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C([8*])O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC(=O)O', '[5*]N[5*]', '[4*][C@H](C[8*])C(=O)O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[C@H](O)C([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', ... |
O=C(NCCC1CC2CCC1C2)c1ccc(N2CCOCC2)nc1 | {
"ESOL (logS)": -6.811361800000001,
"LogP": 2.4743000000000004,
"Molecular Weight": 329.44400000000013,
"QED": 0.9015608786117508
} | C19H27N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[15*]C1CC2CCC1C2', '[14*]c1ccc([16*])cn1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCOCC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]CC[8*]', '[15*]C1CC2CCC1C2', ['8', '15']]] |
Cc1sc(-c2nc[nH]n2)nc1-c1cccc(Cl)c1 | {
"ESOL (logS)": -4.946785,
"LogP": 3.5570200000000014,
"Molecular Weight": 276.752,
"QED": 0.7785603770050571
} | C12H9ClN4S | ['[14*]c1nc([14*])c(C)s1', '[14*]c1nc[nH]n1', '[16*]c1cccc(Cl)c1'] | [['[14*]c1nc([14*])c(C)s1', '[14*]c1nc[nH]n1', ['14', '14']], ['[14*]c1nc([14*])c(C)s1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CO[C@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C=O)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@@H]1O | {
"ESOL (logS)": -8.918488800000004,
"LogP": 0.11340000000000361,
"Molecular Weight": 710.8140000000003,
"QED": 0.11229924955689373
} | C36H54O14 | ['[3*]OC', '[13*][C@@H]1O[C@H](C)[C@H]([15*])[C@H]([15*])[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C=O)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C4=CC(=O)OC4)CC[C@]32O)C1'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@H]([15*])[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]OC', '[13*][C@@H]1O[C@H](C)[C@H]([15*])[C@H]([15*])[C@H]1O', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@H]([15*])[C@H]([15*])[C@H]1O', ['3... |
N#Cc1ccc(C(=O)NCCCCOc2ccccc2)cc1 | {
"ESOL (logS)": -8.563781200000001,
"LogP": 3.147280000000002,
"Molecular Weight": 294.3539999999999,
"QED": 0.7978934342799227
} | C18H18N2O2 | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']]] |
Cn1c(=O)c2cc(C(=O)c3ccccc3O)cnc2n(C)c1=O | {
"ESOL (logS)": -3.0803854,
"LogP": 0.5687999999999998,
"Molecular Weight": 311.2970000000001,
"QED": 0.6982421518240399
} | C16H13N3O4 | ['[16*]c1cnc2c(c1)c(=O)n(C)c(=O)n2C', '[6*]C([6*])=O', '[16*]c1ccccc1O'] | [['[6*]C([6*])=O', '[16*]c1cnc2c(c1)c(=O)n(C)c(=O)n2C', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']]] |
NC(=O)Nc1ccc(C(=O)N2CCOc3ccccc32)cc1 | {
"ESOL (logS)": -4.2296788,
"LogP": 2.2164,
"Molecular Weight": 297.31399999999996,
"QED": 0.8909543107953243
} | C16H15N3O3 | ['[1*]C(N)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCOc2ccccc21'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOc2ccccc21', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
c1cc(-n2cnnc2)cc(-n2ncc3cccnc32)c1 | {
"ESOL (logS)": -3.8108672,
"LogP": 2.0012,
"Molecular Weight": 262.276,
"QED": 0.554060014581489
} | C14H10N6 | ['[16*]c1cccc([16*])c1', '[9*]n1cnnc1', '[9*]n1ncc2cccnc21'] | [['[9*]n1cnnc1', '[16*]c1cccc([16*])c1', ['9', '16']], ['[9*]n1ncc2cccnc21', '[16*]c1cccc([16*])c1', ['9', '16']]] |
Cc1ccc(C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)cc1 | {
"ESOL (logS)": -7.352898800000001,
"LogP": 4.433720000000003,
"Molecular Weight": 326.396,
"QED": 0.7702516147263357
} | C18H15FN2OS | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[8*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCn1c(-c2ccccc2C)nnc1S(C)(=O)=O | {
"ESOL (logS)": -4.431555199999999,
"LogP": 1.67692,
"Molecular Weight": 265.33799999999997,
"QED": 0.8465558485350765
} | C12H15N3O2S | ['[8*]CC', '[9*]n1c([14*])nnc1S(C)(=O)=O', '[16*]c1ccccc1C'] | [['[8*]CC', '[9*]n1c([14*])nnc1S(C)(=O)=O', ['8', '9']], ['[9*]n1c([14*])nnc1S(C)(=O)=O', '[16*]c1ccccc1C', ['14', '16']]] |
CC1CCC(NC(=O)c2cc3cc(Br)cnc3n(Cc3ccc(F)cc3)c2=O)CC1 | {
"ESOL (logS)": -8.331206600000003,
"LogP": 4.654900000000003,
"Molecular Weight": 472.35800000000023,
"QED": 0.6013186767540006
} | C23H23BrFN3O2 | ['[15*]C1CCC(C)CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1c(=O)c([16*])cc2cc(Br)cnc21', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1c(=O)c([16*])cc2cc(Br)cnc21', ['6', '16']], ['[8*]C[8*]', '[9*]n1c(=O)c([16*])cc2cc(Br)cnc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cl.O=[N+]([O-])/C(=C\c1ccco1)C1=NCCN1Cc1ccc(Cl)nc1 | {
"ESOL (logS)": -7.500560600000001,
"LogP": 3.2817000000000007,
"Molecular Weight": 369.208,
"QED": 0.4587795781790387
} | C15H14Cl2N4O3 | ['Cl', '[5*]N1CCN=C1C(=[7*])[N+](=O)[O-]', '[7*]=Cc1ccco1', '[4*]C[8*]', '[16*]c1ccc(Cl)nc1'] | [['[4*]C[8*]', '[5*]N1CCN=C1C(=[7*])[N+](=O)[O-]', ['4', '5']], ['[5*]N1CCN=C1C(=[7*])[N+](=O)[O-]', '[7*]=Cc1ccco1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccc(Cl)nc1', ['8', '16']]] |
Cc1ccc(Sc2cc(C(=O)NCCCN(C)C)c3ccccc3n2)cc1 | {
"ESOL (logS)": -9.799909400000002,
"LogP": 4.375920000000003,
"Molecular Weight": 379.52900000000005,
"QED": 0.6190969891210204
} | C22H25N3OS | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[14*]c1cc([16*])c2ccccc2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[11*]S[11*]', '[14*]c1cc([16*])c2ccccc2n1', ['11', '14']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
COc1ccc2cc([C@H](C)C(=O)NCCCN3CCN(c4ccccc4OC)CC3)ccc2c1.O=C(O)C(=O)O | {
"ESOL (logS)": -11.430266000000003,
"LogP": 3.444600000000001,
"Molecular Weight": 551.6400000000003,
"QED": 0.2705586510747656
} | C30H37N3O7 | ['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', '[1*]C(=O)[C@H]([8*])C', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[3*]OC', 'O=C(O)C(=O)O'] | [['[1*]C(=O)[C@H]([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2cc([16*])ccc2c1', ['3', '16']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)[C... |
CCOc1ccc(-n2ccnc2SCC(=O)Nc2nnc(CC)s2)cc1 | {
"ESOL (logS)": -9.732828200000002,
"LogP": 3.415700000000002,
"Molecular Weight": 389.50600000000014,
"QED": 0.5946570252463775
} | C17H19N5O2S2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1[14*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]CC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[9*]n1ccnc1[14*]', '[16*]c1ccc([16*]... |
COc1ccc2c(c1)CCCN2C(=O)c1ccc(Cn2cncn2)cc1 | {
"ESOL (logS)": -6.4747572,
"LogP": 2.928000000000001,
"Molecular Weight": 348.40599999999995,
"QED": 0.7272921666708798
} | C20H20N4O2 | ['[3*]OC', '[5*]N1CCCc2cc([16*])ccc21', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N1CCCc2cc([16*])ccc21', ['1', '5']], ['[3*]OC', '[5*]N1CCCc2cc([16*])ccc21', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(F)c(C(F)(F)F)c1 | {
"ESOL (logS)": -6.3653136,
"LogP": 4.8100000000000005,
"Molecular Weight": 378.228,
"QED": 0.7377326868052368
} | C15H8F6N2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OC(F)(F)O2', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OC(F)(F)O2', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]] |
CCC1CN(CCNC(=O)c2ccc(C#CC(C)(C)O)cc2)Cc2cc(OC)ccc2O1 | {
"ESOL (logS)": -8.553600400000002,
"LogP": 3.220600000000002,
"Molecular Weight": 436.5520000000002,
"QED": 0.6807343842652007
} | C26H32N2O4 | ['[8*]CC', '[5*]N1Cc2cc([16*])ccc2OC([13*])C1', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C#CC(C)(C)O)cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[5*]N1Cc2cc([16*])ccc2OC([13*])C1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1Cc2cc([16*])ccc2OC([13*])C1', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#CC(C)(C)O)cc1', ['6', '16']], ['[8*]CC', '[5*]N1Cc2cc([16*])ccc2OC([13*])C1... |
CN1CCN(C(=O)c2cccc(-n3cccn3)n2)CC1 | {
"ESOL (logS)": -3.0847958,
"LogP": 0.6549,
"Molecular Weight": 271.32400000000007,
"QED": 0.8047494750719247
} | C14H17N5O | ['[5*]N1CCN(C)CC1', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[9*]n1cccn1', '[14*]c1cccc([14*])n1', ['9', '14']]] |
COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCCC(C)CO)[C@@H](C)C1=O | {
"ESOL (logS)": -13.656618800000004,
"LogP": 4.548300000000006,
"Molecular Weight": 408.57900000000024,
"QED": 0.4634646758258167
} | C24H40O5 | ['[15*][C@@H]1[C@@H](C)C(=O)C(OC)=C(OC)[C@@H]1O', '[7*]=CC[8*]', '[7*]=CCCC(=[7*])C', '[7*]=C(C)CCCC(C)CO'] | [['[7*]=CC[8*]', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=C(C)CCCC(C)CO', ['7', '7']], ['[7*]=CC[8*]', '[15*][C@@H]1[C@@H](C)C(=O)C(OC)=C(OC)[C@@H]1O', ['8', '15']]] |
COc1cc2c(cc1OC)C[N+](C)(CCCCCCc1cccc(OC)[n+]1C)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F | {
"ESOL (logS)": -13.550578600000005,
"LogP": 3.9455000000000036,
"Molecular Weight": 712.7280000000005,
"QED": 0.0893141188258952
} | C27H38F6N2O9S2 | ['[3*]OC', '[5*][N+]1(C)CCc2cc([16*])c([16*])cc2C1', '[3*]OC', '[4*]CCCCCC[8*]', '[14*]c1cccc([14*])[n+]1C', '[3*]OC', 'O=S(=O)([O-])C(F)(F)F', 'O=S(=O)([O-])C(F)(F)F'] | [['[3*]OC', '[14*]c1cccc([14*])[n+]1C', ['3', '14']], ['[3*]OC', '[5*][N+]1(C)CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[5*][N+]1(C)CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[4*]CCCCCC[8*]', '[5*][N+]1(C)CCc2cc([16*])c([16*])cc2C1', ['4', '5']], ['[4*]CCCCCC[8*]', '[14*]c1cccc([14*])[n+]1C', ['8', '14']... |
N#Cc1ccccc1OCC(=O)Nc1cccc(CO)c1 | {
"ESOL (logS)": -6.197144199999999,
"LogP": 2.0680799999999993,
"Molecular Weight": 282.299,
"QED": 0.8791049614864764
} | C16H14N2O3 | ['[16*]c1ccccc1C#N', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]CO'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CO', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COc1cc2nc(N(C)CCCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC | {
"ESOL (logS)": -13.458558800000002,
"LogP": 3.9811000000000023,
"Molecular Weight": 455.5590000000002,
"QED": 0.40877041747299586
} | C24H33N5O4 | ['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', '[5*]N([5*])C', '[4*]CCCCCCC[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1ccco1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[3*]OC', '[14*]c1nc(N)c2cc([16*])c([16*])cc2n1', ['3', '16']], ['[4*]CCCCCCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CCCCCCC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc(N)c2cc([16*])c([... |
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]3N(C)CC2)N(C)CC4 | {
"ESOL (logS)": -9.561579000000005,
"LogP": 6.859400000000008,
"Molecular Weight": 608.7349999999999,
"QED": 0.2706099989659305
} | C37H40N2O6 | ['[3*]OC', '[16*]c1cc2c3cc1Oc1c([16*])c([16*])cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]3N(C)CC2)N(C)CC4', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c3cc1Oc1c([16*])c([16*])cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]3N(C)CC2)N(C)CC4', ['3', '16']], ['[3*]OC', '[16*]c1cc2c3cc1Oc1c([16*])c([16*])cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@@H]3N(C)CC2)N(C)CC4', ['3', '16']], ['[3*]OC', '[16*]c1cc2c3cc1Oc1c([16*])c([16*])cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O... |
Cn1cc(C(=O)Nc2cc(C(N)=O)ccc2Cl)c(C(C)(C)C)n1 | {
"ESOL (logS)": -5.454789400000001,
"LogP": 2.722200000000001,
"Molecular Weight": 334.8070000000001,
"QED": 0.9038100973232804
} | C16H19ClN4O2 | ['[14*]c1nn(C)cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[6*]C(N)=O', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']]] |
CS(=O)(=O)N1CC(C(=O)N(C2CCCCC2)C2CCCCC2)C1 | {
"ESOL (logS)": -6.219765000000001,
"LogP": 2.3717999999999995,
"Molecular Weight": 342.5050000000002,
"QED": 0.7879887043134699
} | C17H30N2O3S | ['[12*]S(C)(=O)=O', '[5*]N1CC([15*])C1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[15*]C1CCCCC1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N1CC([15*])C1', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['6', '15']]] |
N#CCCN(CCC(F)(F)F)C(=O)Nc1ccc(F)cc1Cl | {
"ESOL (logS)": -8.068585200000001,
"LogP": 4.179080000000002,
"Molecular Weight": 337.70400000000006,
"QED": 0.8194065267818744
} | C13H12ClF4N3O | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[4*]CCC(F)(F)F', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1Cl'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1Cl', ['5', '16']]] |
[NH3+]Cc1ccc(OCCO)cn1 | {
"ESOL (logS)": -3.0116628,
"LogP": -0.8054000000000003,
"Molecular Weight": 169.204,
"QED": 0.6192720858211396
} | C8H13N2O2+ | ['[8*]C[NH3+]', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '16']], ['[8*]C[NH3+]', '[14*]c1ccc([16*])cn1', ['8', '14']]] |
Nc1ccc2c(c1)N(C(=O)Nc1ccc(F)cc1)CC2 | {
"ESOL (logS)": -3.889604000000001,
"LogP": 3.0025000000000013,
"Molecular Weight": 271.2950000000001,
"QED": 0.78323737767874
} | C15H14FN3O | ['[5*]N1CCc2ccc(N)cc21', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N1CCc2ccc(N)cc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']]] |
CN([C@@H]1CCc2c(CC(=O)O)c3cccc(F)c3n2C1)S(=O)(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -7.908399800000002,
"LogP": 3.182100000000002,
"Molecular Weight": 434.46400000000017,
"QED": 0.6690454208582357
} | C21H20F2N2O4S | ['[5*]N([5*])C', '[15*][C@@H]1CCc2c([16*])c3cccc(F)c3n2C1', '[8*]CC(=O)O', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N([5*])C', '[15*][C@@H]1CCc2c([16*])c3cccc(F)c3n2C1', ['5', '15']], ['[8*]CC(=O)O', '[15*][C@@H]1CCc2c([16*])c3cccc(F)c3n2C1', ['8', '16']]] |
CC(C)(OCc1ccccc1)c1nc2nc(N)c(C(N)=O)cc2cc1Br | {
"ESOL (logS)": -7.873743200000001,
"LogP": 3.5253000000000005,
"Molecular Weight": 415.29100000000005,
"QED": 0.6636607668514655
} | C19H19BrN4O2 | ['[4*]C([8*])(C)C', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[14*]c1nc2nc(N)c([16*])cc2cc1Br', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]C([8*])(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[6*]C(N)=O', '[14*]c1nc2nc(N)c([16*])cc2cc1Br', ['6', '16']], ['[4*]C([8*])(C)C', '[14*]c1nc2nc(N)c([16*])cc2cc1Br', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](OC(=O)c3cc(N=[N+]=[N-])cc([N+](=O)[O-])c3)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C | {
"ESOL (logS)": -19.3507752,
"LogP": 6.450400000000006,
"Molecular Weight": 1044.036,
"QED": 0.017846001709503165
} | C54H53N5O17 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[C@H]([C@H]([15*])[C@]3(O)C[C@H]([15*])C(C)=C1C3(C)C)[C@]1([15*])CO[C@@H]1C[C@@H]2[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(N=[N+]=[N-])cc([N+](=O)[O-])c1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C(=O)[C@H]... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1C(=O)[C@@]2(C)[... |
Cc1n[nH]c(C)c1NC(=O)c1cc(Br)cn1C | {
"ESOL (logS)": -4.3316664000000005,
"LogP": 2.3798400000000006,
"Molecular Weight": 297.156,
"QED": 0.8936528096663696
} | C11H13BrN4O | ['[16*]c1c(C)n[nH]c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Br)cn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)n[nH]c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(Br)cn1C', ['6', '14']]] |
CCN1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc(OC)cc23)C1 | {
"ESOL (logS)": -8.423515000000002,
"LogP": 4.1723000000000035,
"Molecular Weight": 416.9300000000002,
"QED": 0.6259109305513086
} | C21H21ClN2O3S | ['[4*]CC', '[5*]N1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc([16*])cc23)C1', '[3*]OC'] | [['[3*]OC', '[5*]N1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc([16*])cc23)C1', ['3', '16']], ['[4*]CC', '[5*]N1CC(Cl)=C(c2cn(S(=O)(=O)c3ccccc3)c3ccc([16*])cc23)C1', ['4', '5']]] |
O=C(CN1CCN(Cc2ccc(F)cc2)CC1)Nc1nccs1 | {
"ESOL (logS)": -6.501659,
"LogP": 2.0384999999999995,
"Molecular Weight": 334.42,
"QED": 0.9090155667790001
} | C16H19FN4OS | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COCC(NC(=O)c1c[nH]nc1-c1ccc(F)c(Cl)c1)C(N)=O | {
"ESOL (logS)": -6.6231594,
"LogP": 1.0993,
"Molecular Weight": 340.742,
"QED": 0.7308837717432497
} | C14H14ClFN4O3 | ['[3*]OC', '[4*]CC([4*])C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C(N)=O', ['3', '4']], ['[4*]CC([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(F)c(Cl)c1', ['14', '16']]] |
CCOC(=O)COc1c(OC)cc(Cl)cc1C1Nc2ccccc2C(=O)N1c1cccc(C)c1 | {
"ESOL (logS)": -10.922990200000005,
"LogP": 5.370020000000005,
"Molecular Weight": 480.9480000000002,
"QED": 0.45798099036960316
} | C26H25ClN2O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cc(Cl)cc([16*])c1[16*]', '[3*]OC', '[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Cl)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(Cl)cc([16*])c1[16*]', ['3', '16']], ['[10*]N1C(=O)c2ccccc2NC1[13*]', '[16*]c1cccc(C)c1', ['10', '16']], ['[10... |
COc1cc(C(=O)Nc2ccc(Oc3cnccn3)cc2)ccc1C | {
"ESOL (logS)": -7.641329200000002,
"LogP": 3.8382200000000024,
"Molecular Weight": 335.36300000000006,
"QED": 0.7667326182054568
} | C19H17N3O3 | ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cnccn1', ['3', '14']], ['[3*]OC', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']]] |
CN1C(=O)C(C(=O)Nc2nncs2)c2cc3occc3cc21 | {
"ESOL (logS)": -4.0561112,
"LogP": 1.9829999999999997,
"Molecular Weight": 314.326,
"QED": 0.7307159042841819
} | C14H10N4O3S | ['[1*]C(=O)C1C(=O)N(C)c2cc3ccoc3cc21', '[5*]N[5*]', '[14*]c1nncs1'] | [['[1*]C(=O)C1C(=O)N(C)c2cc3ccoc3cc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nncs1', ['5', '14']]] |
COc1ccc(SCCC(=O)N2CCCCC2C)cc1OC | {
"ESOL (logS)": -8.2812496,
"LogP": 3.5870000000000024,
"Molecular Weight": 323.458,
"QED": 0.7500830547221776
} | C17H25NO3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[11*]S[11*]', '[1*]C(=O)CC[4*]', '[5*]N1CCCCC1C', '[3*]OC'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCCCC1C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1ccc([16*])c([16*])c1', ['11', '16']]] |
CCC(CC1CCCC1)C(=O)N1CCC(NC(C)=O)CC1 | {
"ESOL (logS)": -6.881121800000002,
"LogP": 2.7200000000000015,
"Molecular Weight": 294.4390000000001,
"QED": 0.8473123985697492
} | C17H30N2O2 | ['[1*]C(=O)C(C[8*])CC', '[15*]C1CCCC1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C(C[8*])CC', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C(C[8*])CC', '[15*]C1CCCC1', ['8', '15']]] |
Cc1[nH]c(C(=O)NC2CCc3ccccc32)c(C)c1C(=O)OC(C)C | {
"ESOL (logS)": -6.857467800000002,
"LogP": 3.614040000000003,
"Molecular Weight": 340.4230000000001,
"QED": 0.8352882426157596
} | C20H24N2O3 | ['[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]NC1CCc2ccccc21', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC1CCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']]] |
CN1CC=C(c2nnc(-c3cn(C)c4ccccc34)o2)CC1 | {
"ESOL (logS)": -4.671755600000001,
"LogP": 2.9472000000000014,
"Molecular Weight": 294.3580000000001,
"QED": 0.7288237589040917
} | C17H18N4O | ['[14*]c1nnc(C2=CCN(C)CC2)o1', '[16*]c1cn(C)c2ccccc12'] | [['[14*]c1nnc(C2=CCN(C)CC2)o1', '[16*]c1cn(C)c2ccccc12', ['14', '16']]] |
COC(=O)c1ccc(OCC(=O)N2CCCCCC2)cc1 | {
"ESOL (logS)": -5.7627494,
"LogP": 2.2546,
"Molecular Weight": 291.3469999999999,
"QED": 0.798449949864246
} | C16H21NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCCN1CCO[C@@H]2c3cccc4c3[C@@H](CN4)C[C@H]21 | {
"ESOL (logS)": -4.391182000000001,
"LogP": 2.7513000000000005,
"Molecular Weight": 258.36499999999995,
"QED": 0.8825024304307874
} | C16H22N2O | ['[4*]CCC', '[5*]N1CCO[C@@H]2c3cccc4c3[C@@H](CN4)C[C@H]21'] | [['[4*]CCC', '[5*]N1CCO[C@@H]2c3cccc4c3[C@@H](CN4)C[C@H]21', ['4', '5']]] |
CCOc1cc(CCC(=O)c2ccccc2)ccc1O | {
"ESOL (logS)": -7.964065600000001,
"LogP": 3.606400000000003,
"Molecular Weight": 270.32800000000003,
"QED": 0.8156151171150278
} | C17H18O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', '[6*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[6*]C(=O)CC[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)CC[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
CCOC(C)C(=O)Nc1nc2c(cc1C#N)CCCC2 | {
"ESOL (logS)": -5.5478986,
"LogP": 2.1955799999999996,
"Molecular Weight": 273.33600000000007,
"QED": 0.9121074634025316
} | C15H19N3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[14*]c1nc2c(cc1C#N)CCCC2'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc2c(cc1C#N)CCCC2', ['5', '14']]] |
CCOc1ncccc1C(=O)N=c1[nH]c2ccccc2[nH]1 | {
"ESOL (logS)": -4.7596826,
"LogP": 2.0307999999999997,
"Molecular Weight": 282.303,
"QED": 0.7706595963739263
} | C15H14N4O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[6*]C(=O)N=c1[nH]c2ccccc2[nH]1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[6*]C(=O)N=c1[nH]c2ccccc2[nH]1', '[14*]c1ncccc1[16*]', ['6', '16']]] |
O=C(NCCc1cccc(F)c1)Nc1cccc(Cn2cccn2)c1 | {
"ESOL (logS)": -8.211854200000001,
"LogP": 3.434700000000002,
"Molecular Weight": 338.3860000000001,
"QED": 0.7232740852639788
} | C19H19FN4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]CC[8*]', '[16*]c1cccc(F)c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16... |
CCS(=O)(=O)N1CC(=O)N(c2cccc(Cl)c2)C(C)(C(=O)NC2CCCCCC2)C1 | {
"ESOL (logS)": -7.886929600000003,
"LogP": 2.936000000000001,
"Molecular Weight": 456.00800000000044,
"QED": 0.691310427417438
} | C21H30ClN3O4S | ['[12*]S(=O)(=O)CC', '[5*]N1CC(=O)N([10*])C([13*])(C)C1', '[16*]c1cccc(Cl)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC(=O)N([10*])C([13*])(C)C1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CC(=O)N([10*])C([13*])(C)C1', ['6', '13']], ['[5*]N1CC(=O)N([10*])C([13*])(C)C1', '[16*]c1cccc(Cl)c1', ['10', '16']]] |
O=C(NCC(O)c1ccc(OC(F)(F)F)cc1)Nc1cn[nH]c1 | {
"ESOL (logS)": -6.422591199999999,
"LogP": 2.1634,
"Molecular Weight": 330.26599999999996,
"QED": 0.6749627373838558
} | C13H13F3N4O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[5*]N[5*]', '[16*]c1cn[nH]c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c1', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOc1ccc2c(C)cc(=O)oc2c1COC(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -7.9369824000000015,
"LogP": 3.9962200000000028,
"Molecular Weight": 356.349,
"QED": 0.5106731726160225
} | C20H17FO5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1[16*]', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(C)cc(=O)oc2c1[16*]', ['8', '16']]] |
O=C(Nc1ccccc1-n1cnnn1)c1ccc2ccccc2c1 | {
"ESOL (logS)": -5.551797200000001,
"LogP": 3.067800000000001,
"Molecular Weight": 315.336,
"QED": 0.6304092391649763
} | C18H13N5O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[9*]n1cnnn1', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1ccccc1[16*]', ['9', '16']]] |
CCc1nc(CS(=O)(=O)c2ccc3c(c2)OCCCO3)no1 | {
"ESOL (logS)": -5.4623556,
"LogP": 1.7671999999999999,
"Molecular Weight": 324.3580000000001,
"QED": 0.8459325255886726
} | C14H16N2O5S | ['[8*]CC', '[14*]c1noc([14*])n1', '[8*]CS(=O)(=O)c1ccc2c(c1)OCCCO2'] | [['[8*]CC', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]CS(=O)(=O)c1ccc2c(c1)OCCCO2', '[14*]c1noc([14*])n1', ['8', '14']]] |
CC1(C)OC(=O)Nc2ccc(-c3ccc(C#N)[nH]3)cc21 | {
"ESOL (logS)": -4.018051000000001,
"LogP": 3.350580000000001,
"Molecular Weight": 267.288,
"QED": 0.8312251394361244
} | C15H13N3O2 | ['[16*]c1ccc2c(c1)C(C)(C)OC(=O)N2', '[14*]c1ccc(C#N)[nH]1'] | [['[14*]c1ccc(C#N)[nH]1', '[16*]c1ccc2c(c1)C(C)(C)OC(=O)N2', ['14', '16']]] |
Cc1cc(N2CCCC2)n2nc(C(F)(F)F)nc2n1 | {
"ESOL (logS)": -3.2243088,
"LogP": 2.05172,
"Molecular Weight": 271.246,
"QED": 0.796075139072504
} | C11H12F3N5 | ['[14*]c1nc2nc(C)cc([14*])n2n1', '[5*]N1CCCC1', '[8*]C(F)(F)F'] | [['[5*]N1CCCC1', '[14*]c1nc2nc(C)cc([14*])n2n1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1nc2nc(C)cc([14*])n2n1', ['8', '14']]] |
CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n([C@@H]2CCCOC2)c(=O)n4C)cn1 | {
"ESOL (logS)": -9.641995200000002,
"LogP": 3.6322000000000028,
"Molecular Weight": 461.5660000000003,
"QED": 0.3914520031571711
} | C26H31N5O3 | ['[5*]N(C)C', '[4*]CCC[4*]', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[9*]n1c(=O)n(C)c2cnc3ccc([16*])cc3c21', '[15*][C@@H]1CCCOC1'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]CCC[4*]', '[5*]N(C)C', ['4', '5']], ['[9*]n1c(=O)n(C)c2cnc3ccc([16*])cc3c21', '[15*][C@@H]1CCCOC1', ['9', '15']], ['[14*]c1ccc([16*])cn1', '[9*]n1c(=O)n(C)c2cnc3ccc([16*])cc3c21', ['16', '16']]] |
Cc1cccc(OCC(=O)NCC2(O)CCc3ccccc32)c1 | {
"ESOL (logS)": -6.6046948,
"LogP": 2.32402,
"Molecular Weight": 311.38100000000003,
"QED": 0.8907816794570245
} | C19H21NO3 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC1(O)CCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC1(O)CCc2ccccc21', '[5*]N[5*]', ['4', '5']]] |
CC(O)(CNC(=O)c1cc(-c2ccco2)on1)c1ccsc1 | {
"ESOL (logS)": -6.6449628,
"LogP": 2.6336000000000004,
"Molecular Weight": 318.354,
"QED": 0.7547267500645582
} | C15H14N2O4S | ['[4*]CC([8*])(C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[14*]c1ccco1', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]CC([8*])(C)O', '[16*]c1ccsc1', ['8', '16']], ['[14*]c1cc([14*])on1', '[14*]c1ccco1', ['14', '14']]] |
Cc1cc(C)nc(NC(=S)Nc2ccccc2Cl)c1 | {
"ESOL (logS)": -5.486469600000001,
"LogP": 4.160740000000002,
"Molecular Weight": 291.807,
"QED": 0.8147884279785407
} | C14H14ClN3S | ['[14*]c1cc(C)cc(C)n1', '[5*]NC(=S)N[5*]', '[16*]c1ccccc1Cl'] | [['[5*]NC(=S)N[5*]', '[14*]c1cc(C)cc(C)n1', ['5', '14']], ['[5*]NC(=S)N[5*]', '[16*]c1ccccc1Cl', ['5', '16']]] |
CCCCS(=O)(=O)Nc1ccn(Cc2ccccc2)n1 | {
"ESOL (logS)": -8.0671464,
"LogP": 2.4732000000000003,
"Molecular Weight": 293.392,
"QED": 0.8526441406815173
} | C14H19N3O2S | ['[12*]S(=O)(=O)CCCC', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)CCCC', ['5', '12']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(-c3ccc(F)cc3)nc1)CC2 | {
"ESOL (logS)": -7.404283000000001,
"LogP": 3.222500000000001,
"Molecular Weight": 370.3400000000001,
"QED": 0.5057237129920978
} | C18H15FN4O4 | ['[13*][C@H]1CCn2cc([N+](=O)[O-])nc2O1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[16*]c1ccc(F)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '16']], ['[4*]C[8*]', '[13*][C@H]1CCn2cc([N+](=O)[O-])nc2O1', ['8', '13']], ['[14*]c1ccc([16*])cn1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1cc(C)c(NC(=O)c2ccc(N3C(=O)c4ccccc4C3=O)cc2)c(C)c1 | {
"ESOL (logS)": -7.118295800000002,
"LogP": 4.664760000000004,
"Molecular Weight": 384.4350000000001,
"QED": 0.6677944181105817
} | C24H20N2O3 | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[10*]N1C(=O)c2ccccc2C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
NC(=O)C1CCN(C(=O)CCCOc2ccccc2Cl)CC1 | {
"ESOL (logS)": -7.4302366,
"LogP": 2.222899999999999,
"Molecular Weight": 324.8080000000001,
"QED": 0.8154366513046409
} | C16H21ClN2O3 | ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CCC[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Cc1ccc(-c2nnc3n2CCCCC3)cc1 | {
"ESOL (logS)": -3.668677800000001,
"LogP": 2.9799200000000017,
"Molecular Weight": 227.31099999999995,
"QED": 0.7495002434644871
} | C14H17N3 | ['[16*]c1ccc(C)cc1', '[14*]c1nnc2n1CCCCC2'] | [['[14*]c1nnc2n1CCCCC2', '[16*]c1ccc(C)cc1', ['14', '16']]] |
O=C1[C@H]2[C@H]3CC[C@H](C3)[C@H]2C(=O)N1[C@H]1CC[C@H](C(=O)Nc2cccc3cccnc23)CC1 | {
"ESOL (logS)": -6.689371800000002,
"LogP": 3.763200000000002,
"Molecular Weight": 417.5090000000001,
"QED": 0.7714362297282301
} | C25H27N3O3 | ['[10*]N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O', '[15*][C@H]1CC[C@H]([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[10*]N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O', '[15*][C@H]1CC[C@H]([15*])CC1', ['10', '15']]] |
Nc1ccc(S(=O)(=O)N2CCCC2)cc1Cl | {
"ESOL (logS)": -3.7478462,
"LogP": 1.7067,
"Molecular Weight": 260.746,
"QED": 0.823654339289334
} | C10H13ClN2O2S | ['[12*]S(=O)(=O)c1ccc(N)c(Cl)c1', '[5*]N1CCCC1'] | [['[5*]N1CCCC1', '[12*]S(=O)(=O)c1ccc(N)c(Cl)c1', ['5', '12']]] |
Cc1cc(C)c(NC(=O)C(C)S(=O)(=O)c2ccccn2)c(C)c1 | {
"ESOL (logS)": -6.299923800000001,
"LogP": 2.807760000000001,
"Molecular Weight": 332.42500000000007,
"QED": 0.933867768037312
} | C17H20N2O3S | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C(C)S(=O)(=O)c1ccccn1'] | [['[1*]C(=O)C(C)S(=O)(=O)c1ccccn1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']]] |
CCN(CC)C(=O)c1cnc2scc(-c3ccc(C)cc3)n2c1=O | {
"ESOL (logS)": -6.611357800000001,
"LogP": 3.213420000000001,
"Molecular Weight": 341.4360000000001,
"QED": 0.7320628562935755
} | C18H19N3O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[14*]c1csc2ncc([16*])c(=O)n12', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc2ncc([16*])c(=O)n12', ['6', '16']], ['[14*]c1csc2ncc([16*])c(=O)n12', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CCCn1c(N)c(C(=O)CN(C)c2ccccc2)c(=O)[nH]c1=O | {
"ESOL (logS)": -6.2476152,
"LogP": 0.8479000000000001,
"Molecular Weight": 316.36100000000005,
"QED": 0.7693465506580351
} | C16H20N4O3 | ['[8*]CCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[4*]CC([6*])=O', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[4*]CC([6*])=O', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[4*]CC([6*])=O', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['6', '16']], ['[8*]CCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']]] |
O=C(NCc1cccnc1)C1CCN(c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -6.639666200000002,
"LogP": 3.267800000000002,
"Molecular Weight": 329.8310000000001,
"QED": 0.9360271991376582
} | C18H20ClN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[5*]N1CCC([15*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(NCc1ccco1)Nc1ccc2nsnc2c1 | {
"ESOL (logS)": -4.940471,
"LogP": 2.606,
"Molecular Weight": 274.305,
"QED": 0.7689761622352944
} | C12H10N4O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[16*]c1ccc2nsnc2c1'] | [['[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*]', '[16*]c1ccc2nsnc2c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CO/N=C/c1c(N)ncnc1Nc1ccc2c(ccn2Cc2cccc(F)c2)c1 | {
"ESOL (logS)": -8.579240400000002,
"LogP": 3.924800000000002,
"Molecular Weight": 390.42200000000014,
"QED": 0.3846007988274592
} | C21H19FN6O | ['[14*]c1ncnc(N)c1/C=N/OC', '[5*]N[5*]', '[9*]n1ccc2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1cccc(F)c1'] | [['[5*]N[5*]', '[14*]c1ncnc(N)c1/C=N/OC', ['5', '14']], ['[5*]N[5*]', '[9*]n1ccc2cc([16*])ccc21', ['5', '16']], ['[8*]C[8*]', '[9*]n1ccc2cc([16*])ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CCSc1ccc(C(=O)N(C)c2cccc3ncccc23)cn1 | {
"ESOL (logS)": -7.072802200000002,
"LogP": 4.018400000000003,
"Molecular Weight": 323.42100000000005,
"QED": 0.6804175276986727
} | C18H17N3OS | ['[4*]CC', '[11*]S[11*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1cccc2ncccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[16*]c1cccc2ncccc12', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[11*]S[11*]', '[14*]c1ccc([16*])cn1', ['11', '14']]] |
CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(C#Cc4ccccc4)nc31)[C@H](O)[C@@H]2O | {
"ESOL (logS)": -2.9328389999999995,
"LogP": -0.162900000000001,
"Molecular Weight": 404.43000000000006,
"QED": 0.43521063295316403
} | C21H20N6O3 | ['[5*]NC', '[1*]C([6*])=O', '[15*][C@H]1[C@H](O)[C@H](O)[C@]2([15*])C[C@H]12', '[9*]n1cnc2c(N)nc(C#Cc3ccccc3)nc21'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[15*][C@H]1[C@H](O)[C@H](O)[C@]2([15*])C[C@H]12', ['6', '15']], ['[9*]n1cnc2c(N)nc(C#Cc3ccccc3)nc21', '[15*][C@H]1[C@H](O)[C@H](O)[C@]2([15*])C[C@H]12', ['9', '15']]] |
COC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)c(OC)c1 | {
"ESOL (logS)": -4.9201444,
"LogP": 1.1521999999999994,
"Molecular Weight": 331.3320000000001,
"QED": 0.8329035216265646
} | C15H17N5O4 | ['[3*]OC', '[1*]C(=O)C1=C(C)Nc2nnnn2C1c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)C1=C(C)Nc2nnnn2C1c1ccc([16*])c([16*])c1', '[3*]OC', ['1', '3']], ['[3*]OC', '[1*]C(=O)C1=C(C)Nc2nnnn2C1c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[1*]C(=O)C1=C(C)Nc2nnnn2C1c1ccc([16*])c([16*])c1', ['3', '16']]] |
Cc1cc(NC(=O)NC2(c3noc(C)n3)CCC2)c2ncccc2c1 | {
"ESOL (logS)": -5.854164800000001,
"LogP": 3.4355400000000023,
"Molecular Weight": 337.38300000000004,
"QED": 0.7635194435068855
} | C18H19N5O2 | ['[16*]c1cc(C)cc2cccnc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CCC1', '[14*]c1noc(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5', '16']], ['[14*]c1noc(C)n1', '[15*]C1([15*])CCC1', ['14', '15']]] |
O=C/C(Br)=C/Cc1ccccc1 | {
"ESOL (logS)": -5.094811,
"LogP": 2.7068000000000003,
"Molecular Weight": 225.085,
"QED": 0.5705132622183954
} | C10H9BrO | ['[7*]=C(Br)C=O', '[7*]=CC[8*]', '[16*]c1ccccc1'] | [['[7*]=C(Br)C=O', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1c(O)ccc2c1C(CNC(=O)OC(C)(C)C)NCC2 | {
"ESOL (logS)": -4.1903854,
"LogP": 2.4121200000000007,
"Molecular Weight": 292.379,
"QED": 0.7826311247730678
} | C16H24N2O3 | ['[4*]CC1NCCc2ccc(O)c(C)c21', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CC1NCCc2ccc(O)c(C)c21', '[5*]N[5*]', ['4', '5']]] |
COc1ccc(-c2ccc3nc(CCCCCCC(=O)NO)[nH]c3c2)cc1 | {
"ESOL (logS)": -10.9854308,
"LogP": 4.236900000000002,
"Molecular Weight": 367.4489999999999,
"QED": 0.299885349644168
} | C21H25N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccc([16*])cc2[nH]1', '[8*]CCCCCCC(=O)NO'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CCCCCCC(=O)NO', '[14*]c1nc2ccc([16*])cc2[nH]1', ['8', '14']], ['[16*]c1ccc([16*])cc1', '[14*]c1nc2ccc([16*])cc2[nH]1', ['16', '16']]] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.