smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@H](N)CCCN=C(N)N)C(N)=O | {
"ESOL (logS)": -34.825543399999994,
"LogP": -3.7110000000000074,
"Molecular Weight": 1347.6570000000004,
"QED": 0.017272661617000966
} | C63H98N18O13S | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=... | [['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[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[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]... |
CCS(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccno3)o2)cc1 | {
"ESOL (logS)": -6.221123,
"LogP": 1.7705,
"Molecular Weight": 348.34000000000003,
"QED": 0.7384588540811765
} | C14H12N4O5S | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])o1', '[14*]c1ccno1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(S(=O)(=O)CC)cc1', ['6', '16']], ['[14*]c1nnc([14*])o1', '[14*]c1ccno1', ['14', '14']]] |
CCOC(=O)CN(C(=O)CNC(=O)c1cccs1)C(C(=O)NC1CCCC1)c1cccnc1 | {
"ESOL (logS)": -10.876676400000001,
"LogP": 2.0646999999999998,
"Molecular Weight": 472.5670000000003,
"QED": 0.51135535878296
} | C23H28N4O5S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[15*]C1CCCC1', '[16*]c1cccnc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5... |
CC(C)Oc1cc(F)cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1 | {
"ESOL (logS)": -12.195995000000003,
"LogP": 4.619100000000003,
"Molecular Weight": 534.5100000000003,
"QED": 0.3910523936845752
} | C26H26F4N4O4 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1cc([16*])cc(F)c1', '[9*]n1nc([14*])cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*][C@@H]1CNC(=O)C1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc(F)c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nc([14*])cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[15*][C@@H]1CNC(=O)C1'... |
O=C(c1cc2cc(Nc3nccc(-c4ccccn4)n3)ccc2[nH]1)N1CCN(c2ccccn2)CC1 | {
"ESOL (logS)": -8.496739800000004,
"LogP": 4.1209000000000024,
"Molecular Weight": 476.54400000000027,
"QED": 0.393299224137024
} | C27H24N8O | ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1ccccn1', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc2cc([16*])ccc2[nH]1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2cc([16*])ccc2[nH]1', ['6', '14']], ['[14*]c1ccnc([14*])n1', '[14*]c1ccc... |
CCOc1ccc(CC(=O)N2[C@@H](C)COC[C@@H]2C)cc1 | {
"ESOL (logS)": -5.7477248,
"LogP": 2.2636000000000003,
"Molecular Weight": 277.364,
"QED": 0.8471411597139591
} | C16H23NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C[8*]', '[5*]N1[C@@H](C)COC[C@@H]1C'] | [['[1*]C(=O)C[8*]', '[5*]N1[C@@H](C)COC[C@@H]1C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
N#CC(C(=O)Nc1ccc([N+](=O)[O-])cc1)=[N+]([O-])[O-].[K+] | {
"ESOL (logS)": -1.8164994,
"LogP": -2.4900199999999995,
"Molecular Weight": 288.26,
"QED": 0.21395658090689
} | C9H5KN4O5 | ['[1*]C(=O)C(C#N)=[N+]([O-])[O-]', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[K+]'] | [['[1*]C(=O)C(C#N)=[N+]([O-])[O-]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['5', '16']]] |
COc1cc(CCNc2ncnc3c2cnn3C)ccc1OC(F)F | {
"ESOL (logS)": -8.313491200000001,
"LogP": 2.6279000000000003,
"Molecular Weight": 349.34100000000007,
"QED": 0.7068036520921355
} | C16H17F2N5O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[14*]c1ncnc2c1cnn2C', '[3*]OC(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC(F)F', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2c1cnn2C', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COC(=O)C(C)NCc1ccc(C(N)=O)cc1F | {
"ESOL (logS)": -5.0831092,
"LogP": 0.5756999999999992,
"Molecular Weight": 254.261,
"QED": 0.7528388906048161
} | C12H15FN2O3 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', '[6*]C(N)=O'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(F)c1', ['8', '16']]] |
Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@@H](O)C[C@@H]3CO)cc2Cl)cccc1-c1ccccc1 | {
"ESOL (logS)": -14.192164200000008,
"LogP": 6.272600000000008,
"Molecular Weight": 569.1010000000003,
"QED": 0.23434765591257956
} | C34H33ClN2O4 | ['[16*]c1cccc([16*])c1C', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(C#N)c1', '[4*]C[8*]', '[5*]N1C[C@@H](O)C[C@@H]1[13*]', '[8*]CO', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1C[C@@H](O)C[C@@H]1[13*]', ['4', '5']], ['[8*]CO', '[5*]N1C[C@@H](O)C[C@@H]1[13*]', ['8', '13']],... |
Nc1nc2ccccc2c2cc(CC3CCCC3)oc12 | {
"ESOL (logS)": -5.413749800000001,
"LogP": 4.295900000000003,
"Molecular Weight": 266.3439999999999,
"QED": 0.7521510134355203
} | C17H18N2O | ['[14*]c1cc2c(o1)c(N)nc1ccccc12', '[8*]C[8*]', '[15*]C1CCCC1'] | [['[8*]C[8*]', '[14*]c1cc2c(o1)c(N)nc1ccccc12', ['8', '14']], ['[8*]C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
COc1c(CC(=O)c2ccccc2)c2ccccc2n1C(C)=O | {
"ESOL (logS)": -6.794865800000002,
"LogP": 3.735400000000003,
"Molecular Weight": 307.3490000000001,
"QED": 0.6899440561073138
} | C19H17NO3 | ['[3*]OC', '[14*]c1c([16*])c2ccccc2n1C(C)=O', '[6*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[14*]c1c([16*])c2ccccc2n1C(C)=O', ['3', '14']], ['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[14*]c1c([16*])c2ccccc2n1C(C)=O', ['8', '16']]] |
COc1cc(C(C)NCCc2nccs2)ccc1O | {
"ESOL (logS)": -7.2768154,
"LogP": 2.7506000000000017,
"Molecular Weight": 278.377,
"QED": 0.8528414741856529
} | C14H18N2O2S | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[4*]C([8*])C', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nccs1'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nccs1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
Nc1nc(N)c2c(Sc3ccc(F)cc3)cccc2n1 | {
"ESOL (logS)": -4.576512000000001,
"LogP": 3.084500000000001,
"Molecular Weight": 286.33500000000004,
"QED": 0.7566123188612313
} | C14H11FN4S | ['[16*]c1cccc2nc(N)nc(N)c12', '[11*]S[11*]', '[16*]c1ccc(F)cc1'] | [['[11*]S[11*]', '[16*]c1cccc2nc(N)nc(N)c12', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccc(F)cc1', ['11', '16']]] |
Cc1ccc(NC(=O)c2c(O)cc(-c3ccccc3)oc2=O)cc1 | {
"ESOL (logS)": -5.907324000000002,
"LogP": 3.573120000000002,
"Molecular Weight": 321.3320000000001,
"QED": 0.7726219389600961
} | C19H15NO4 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(O)c([16*])c(=O)o1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(O)c([16*])c(=O)o1', ['6', '16']], ['[14*]c1cc(O)c([16*])c(=O)o1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(OCCOc2ccc3[nH]c(=O)n(C(C)C)c3c2)cc1 | {
"ESOL (logS)": -8.874296000000001,
"LogP": 3.376900000000002,
"Molecular Weight": 342.3950000000001,
"QED": 0.6686509148813689
} | C19H22N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[9*]n1c(=O)[nH]c2ccc([16*])cc21', '[8*]C(C)C'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[9*]n1c(=O)[nH]c2ccc([16*])cc21', ['3', '16']], ['[8*]C(C)C', '[9*]n1c(=O)[nH]c2ccc([16*])cc21', ['8', '9']]] |
CSc1ccc(OC(C)C(=O)N2CCOCC2)cc1 | {
"ESOL (logS)": -5.562335399999999,
"LogP": 2.0345999999999997,
"Molecular Weight": 281.3769999999999,
"QED": 0.7917075091836101
} | C14H19NO3S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CCc1ccc(C(=O)NC(C)C2CCCO2)s1 | {
"ESOL (logS)": -5.749789400000001,
"LogP": 2.607800000000001,
"Molecular Weight": 253.36699999999996,
"QED": 0.8954444518046565
} | C13H19NO2S | ['[8*]CC', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[4*]C([8*])C', '[13*]C1CCCO1', ['8', '13']], ['[8*]CC', '[14*]c1ccc([14*])s1', ['8', '14']]] |
Cc1ccc2oc(C(=O)NCC3CCOC3)cc2c1 | {
"ESOL (logS)": -4.9834286,
"LogP": 2.5075200000000004,
"Molecular Weight": 259.30499999999995,
"QED": 0.9210334418919509
} | C15H17NO3 | ['[14*]c1cc2cc(C)ccc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc(C)ccc2o1', ['6', '14']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']]] |
COCCC(=O)N1CC[C@@H](N2CCOCC2)[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.0384672,
"LogP": 2.200600000000001,
"Molecular Weight": 446.466,
"QED": 0.7220108082024554
} | C21H29F3N2O5 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N1CC[C@@H]([15*])[C@@H]1[13*]', '[5*]N1CCOCC1', '[8*]C[8*]', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)CC[4*]', '[5*]N1CC[C@@H]([15*])[C@@H]1[13*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)CC[4*]', ['3', '4']], ['[5*]N1CCOCC1', '[5*]N1CC[C@@H]([15*])[C@@H]1[13*]', ['5', '15']], ['[8*]C[8*]', '[5*]N1CC[C@@H]([15*])[C@@H]1[13*]', ['8', '13']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C1OCc2c1cccc2-c1ccc(CCN2CCN(CCc3ccc([N+](=O)[O-])cc3)CC2)cc1 | {
"ESOL (logS)": -11.018703400000003,
"LogP": 4.3350000000000035,
"Molecular Weight": 471.55700000000024,
"QED": 0.2764843643073834
} | C28H29N3O4 | ['[16*]c1cccc2c1COC2=O', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[4*]CC[8*]', '[16*]c1ccc([N+](=O)[O-])cc1'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['8', '16']], ['[16*]c1cccc2c1COC2=O', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
Oc1cc2ccccc2cc1Cc1ccccc1 | {
"ESOL (logS)": -5.246453600000002,
"LogP": 4.136200000000003,
"Molecular Weight": 234.29799999999997,
"QED": 0.7062876774122971
} | C17H14O | ['[16*]c1cc2ccccc2cc1O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]C[8*]', '[16*]c1cc2ccccc2cc1O', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(C1Cc2ccccc2O1)N1CC(c2ccncc2)C1 | {
"ESOL (logS)": -4.1270204,
"LogP": 2.0111,
"Molecular Weight": 280.327,
"QED": 0.8448441307867746
} | C17H16N2O2 | ['[1*]C([6*])=O', '[13*]C1Cc2ccccc2O1', '[5*]N1CC([15*])C1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[13*]C1Cc2ccccc2O1', ['6', '13']], ['[5*]N1CC([15*])C1', '[16*]c1ccncc1', ['15', '16']]] |
COC(=O)c1ccc(C(=O)NCc2cscn2)cc1 | {
"ESOL (logS)": -5.288776400000001,
"LogP": 1.8597000000000001,
"Molecular Weight": 276.317,
"QED": 0.8654225602932631
} | C13H12N2O3S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cscn1'] | [['[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']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']]] |
CCOCCNC(=O)N1CCCC(c2nc(C)no2)C1 | {
"ESOL (logS)": -5.7157504,
"LogP": 1.3035199999999998,
"Molecular Weight": 282.344,
"QED": 0.8233881355238977
} | C13H22N4O3 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[14*]c1nc(C)no1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[14*]c1nc(C)no1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CN(C)CC/C=C1\c2ccccc2CSc2ccccc21.Cl | {
"ESOL (logS)": -7.197279400000002,
"LogP": 5.097500000000005,
"Molecular Weight": 331.912,
"QED": 0.7696126013891563
} | C19H22ClNS | ['[5*]N(C)C', '[4*]CCC=[7*]', '[7*]=C1c2ccccc2CSc2ccccc21', 'Cl'] | [['[4*]CCC=[7*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC=[7*]', '[7*]=C1c2ccccc2CSc2ccccc21', ['7', '7']]] |
COc1ccnc2[nH]cc(-c3ccnc(SC)n3)c12 | {
"ESOL (logS)": -5.085216600000001,
"LogP": 2.750400000000001,
"Molecular Weight": 272.333,
"QED": 0.5864399467805474
} | C13H12N4OS | ['[3*]OC', '[16*]c1ccnc2[nH]cc([16*])c12', '[14*]c1ccnc([14*])n1', '[11*]SC'] | [['[3*]OC', '[16*]c1ccnc2[nH]cc([16*])c12', ['3', '16']], ['[11*]SC', '[14*]c1ccnc([14*])n1', ['11', '14']], ['[14*]c1ccnc([14*])n1', '[16*]c1ccnc2[nH]cc([16*])c12', ['14', '16']]] |
CN(CCC(F)(F)F)C(=O)c1cc2c(F)cccc2[nH]1 | {
"ESOL (logS)": -5.813894800000001,
"LogP": 3.3314000000000012,
"Molecular Weight": 288.244,
"QED": 0.8639976175416064
} | C13H12F4N2O | ['[5*]N([5*])C', '[4*]CCC(F)(F)F', '[1*]C([6*])=O', '[14*]c1cc2c(F)cccc2[nH]1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(F)cccc2[nH]1', ['6', '14']]] |
CC1=NC(=O)C(CCC(=O)NC2CCCCC2)C(C)=N1 | {
"ESOL (logS)": -5.6739376,
"LogP": 2.2512,
"Molecular Weight": 277.36799999999994,
"QED": 0.8557598832246354
} | C15H23N3O2 | ['[15*]C1C(=O)N=C(C)N=C1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)CC[8*]', '[15*]C1C(=O)N=C(C)N=C1C', ['8', '15']]] |
CC(C)CN1CC2CC(C(=O)NC3CCC3)C(C1)O2 | {
"ESOL (logS)": -5.069838999999999,
"LogP": 1.4003999999999994,
"Molecular Weight": 266.38499999999993,
"QED": 0.8360945265313485
} | C15H26N2O2 | ['[4*]CC(C)C', '[5*]N1CC2CC([15*])C(C1)O2', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N1CC2CC([15*])C(C1)O2', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CC2CC([15*])C(C1)O2', ['6', '15']]] |
CC(C)N1CCN(c2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c(C(F)(F)F)c2)CC1 | {
"ESOL (logS)": -12.763155800000005,
"LogP": 6.133700000000007,
"Molecular Weight": 559.5040000000001,
"QED": 0.3620917213290474
} | C27H35Cl2F3N4O | ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1Cl', '[8*]C(F)(F)F'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1Cl', ['5'... |
Cc1nn(C)c(C)c1CNC(=O)Nc1ccccc1Br | {
"ESOL (logS)": -5.7870884,
"LogP": 3.1211400000000005,
"Molecular Weight": 337.221,
"QED": 0.9040858692911895
} | C14H17BrN4O | ['[16*]c1c(C)nn(C)c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1Br'] | [['[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*]c1ccccc1Br', ['5', '16']], ['[4*]C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
COCc1ccccc1CNC(=O)CCc1ccccc1 | {
"ESOL (logS)": -8.5205602,
"LogP": 3.0820000000000016,
"Molecular Weight": 283.3709999999999,
"QED": 0.8477470014613996
} | C18H21NO2 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN1CC(C(=O)NCCCn2cncn2)CC1=O | {
"ESOL (logS)": -4.237499,
"LogP": -0.7372999999999998,
"Molecular Weight": 251.29,
"QED": 0.6991271901222462
} | C11H17N5O2 | ['[15*]C1CC(=O)N(C)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC(=O)N(C)C1', ['6', '15']], ['[4*]CCC[8*]', '[9*]n1cncn1', ['8', '9']]] |
Cc1nc(C)n(-c2ccccc2NC(=O)NCc2ccn(C)c2)n1 | {
"ESOL (logS)": -5.952139799999999,
"LogP": 2.54434,
"Molecular Weight": 324.38800000000003,
"QED": 0.77408991366939
} | C17H20N6O | ['[9*]n1nc(C)nc1C', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccn(C)c1'] | [['[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*]c1ccccc1[16*]', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccn(C)c1', ['8', '16']], ['[9*]n1nc(C)nc1C', '[16*]c1ccccc1[16*]', ['9', '16']]] |
NC(=O)c1ccc(NCc2cccc(O)c2)cc1Cl | {
"ESOL (logS)": -5.856340600000001,
"LogP": 2.7566000000000006,
"Molecular Weight": 276.723,
"QED": 0.803633845830239
} | C14H13ClN2O2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(O)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])c(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
COc1cccc(-c2noc(NCc3ccc4c(c3)OCO4)n2)c1 | {
"ESOL (logS)": -6.973188800000001,
"LogP": 3.086000000000001,
"Molecular Weight": 325.32400000000007,
"QED": 0.7719310078817508
} | C17H15N3O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1noc([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1noc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COC(=O)c1ccc(N2CCN(Cc3ccccc3)CC2)nn1 | {
"ESOL (logS)": -5.3395146,
"LogP": 1.5854,
"Molecular Weight": 312.37300000000005,
"QED": 0.7991294641092762
} | C17H20N4O2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)c1c(CSc2ccc(C)cc2)oc2ccc(O)cc12 | {
"ESOL (logS)": -8.363945800000003,
"LogP": 4.915820000000004,
"Molecular Weight": 342.41600000000005,
"QED": 0.5268629685716694
} | C19H18O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1oc2ccc(O)cc2c1[16*]', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1oc2ccc(O)cc2c1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1oc2ccc(O)cc2c1[16*]', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
CCCc1nc(-c2ccccn2)c(-c2ccccc2)s1 | {
"ESOL (logS)": -7.379953200000001,
"LogP": 4.824600000000003,
"Molecular Weight": 280.396,
"QED": 0.6841084592159081
} | C17H16N2S | ['[8*]CCC', '[14*]c1nc([14*])c([14*])s1', '[14*]c1ccccn1', '[16*]c1ccccc1'] | [['[8*]CCC', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[14*]c1nc([14*])c([14*])s1', '[14*]c1ccccn1', ['14', '14']], ['[14*]c1nc([14*])c([14*])s1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(-c2ccccc2CN2CCCC2)cc1 | {
"ESOL (logS)": -9.099674200000003,
"LogP": 4.100540000000003,
"Molecular Weight": 424.5700000000002,
"QED": 0.6469123687532213
} | C23H28N4O2S | ['[16*]c1c(C)nn(C)c1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1c(C)nn(C)c1C', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccccc1[16*]', ['16', '16']]] |
CC(C#N)CN(C)CC(O)COc1ccccc1N | {
"ESOL (logS)": -6.883701599999999,
"LogP": 1.09998,
"Molecular Weight": 263.341,
"QED": 0.7197974671325679
} | C14H21N3O2 | ['[4*]CC(C)C#N', '[5*]N([5*])C', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1N'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1N', ['3', '16']], ['[4*]CC(C)C#N', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(O)C[4*]', '[5*]N([5*])C', ['4', '5']]] |
COc1ccc(-c2c(C(F)(F)F)noc2N)cc1 | {
"ESOL (logS)": -4.450089800000001,
"LogP": 2.9512,
"Molecular Weight": 258.19899999999996,
"QED": 0.899081635039643
} | C11H9F3N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1noc(N)c1[16*]', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(F)(F)F', '[14*]c1noc(N)c1[16*]', ['8', '14']], ['[16*]c1ccc([16*])cc1', '[14*]c1noc(N)c1[16*]', ['16', '16']]] |
C[C@H]1CC[C@](C#N)(C[C@@H]2Cc3ccccc3S2)C1 | {
"ESOL (logS)": -5.570684800000002,
"LogP": 4.423480000000004,
"Molecular Weight": 257.402,
"QED": 0.7825801142754035
} | C16H19NS | ['[15*][C@@]1(C#N)CC[C@H](C)C1', '[8*]C[8*]', '[13*][C@@H]1Cc2ccccc2S1'] | [['[8*]C[8*]', '[13*][C@@H]1Cc2ccccc2S1', ['8', '13']], ['[8*]C[8*]', '[15*][C@@]1(C#N)CC[C@H](C)C1', ['8', '15']]] |
NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cccc(OCCc4ccncc4)c32)cc1 | {
"ESOL (logS)": -8.4072262,
"LogP": 2.1187999999999994,
"Molecular Weight": 437.4810000000002,
"QED": 0.4845675593393246
} | C21H19N5O4S | ['[16*]c1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2', '[3*]O[3*]', '[4*]CC[8*]', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2', ['3', '16']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CC(=O)Oc1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1 | {
"ESOL (logS)": -7.014256600000001,
"LogP": 3.987700000000003,
"Molecular Weight": 338.38800000000003,
"QED": 0.5768192903340468
} | C18H14N2O3S | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1noc(C2CCN(C(=O)NC3CC3)CC2)n1 | {
"ESOL (logS)": -3.442407,
"LogP": 1.42942,
"Molecular Weight": 250.30199999999996,
"QED": 0.8615183290303755
} | C12H18N4O2 | ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[14*]c1nc(C)no1', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
CCCCn1c(N)c(N(C)C(=O)c2ccccc2C)c(=O)[nH]c1=O | {
"ESOL (logS)": -6.0738752,
"LogP": 1.50392,
"Molecular Weight": 330.3880000000001,
"QED": 0.867216961603503
} | C17H22N4O3 | ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[8*]CCCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']]] |
C[C@H]1CC(C)(C)C[C@](CO)([NH2+][C@@H]2CCN(CC(F)(F)F)C2=O)C1 | {
"ESOL (logS)": -5.4408062,
"LogP": 1.2902999999999998,
"Molecular Weight": 337.40600000000006,
"QED": 0.8121830442557195
} | C16H28F3N2O2+ | ['[15*]C1([15*])C[C@@H](C)CC(C)(C)C1', '[8*]CO', '[5*][NH2+][5*]', '[10*]N1CC[C@@H]([15*])C1=O', '[8*]CC(F)(F)F'] | [['[15*]C1([15*])C[C@@H](C)CC(C)(C)C1', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[10*]N1CC[C@@H]([15*])C1=O', ['5', '15']], ['[8*]CC(F)(F)F', '[10*]N1CC[C@@H]([15*])C1=O', ['8', '10']], ['[8*]CO', '[15*]C1([15*])C[C@@H](C)CC(C)(C)C1', ['8', '15']]] |
COC(=O)C1CN(C(=O)c2cc[nH]n2)CC1c1ccc(F)cc1 | {
"ESOL (logS)": -4.691272,
"LogP": 1.5775999999999997,
"Molecular Weight": 317.32000000000005,
"QED": 0.8721906032959966
} | C16H16FN3O3 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CC([15*])C([15*])C1', '[1*]C([6*])=O', '[14*]c1cc[nH]n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']], ['[1*]C([6*])=O', '[5*]N1CC([15*])C([15*])C1', ['6', '15']], ['[5*]N1CC([15*])C([15*])C1', '[16*]c1ccc(F)cc1', ['15', '16']]] |
COc1ccc(NC(=O)N2CCc3nc(-c4ccc(OC)cc4C)c4c(c3C2)CO[C@@H](c2ccccc2)C4)cc1 | {
"ESOL (logS)": -10.546397400000007,
"LogP": 6.478420000000007,
"Molecular Weight": 535.6440000000003,
"QED": 0.31677526164169617
} | C33H33N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCc2nc([14*])c3c(c2C1)CO[C@@H]([13*])C3', '[16*]c1ccc([16*])c(C)c1', '[3*]OC', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCc2nc([14*])c3c(c2C1)CO[C@@H]([13*])C3', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCc2nc([14*])c3c(c2C1)CO[C@@H]([13... |
CCOc1ccccc1NCc1ccc(C(N)=O)cc1 | {
"ESOL (logS)": -7.387727399999999,
"LogP": 2.7963000000000005,
"Molecular Weight": 270.33199999999994,
"QED": 0.8479714450115655
} | C16H18N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC1CCCN(c2ccc(S(=O)(=O)N3CCCCC3)cn2)C1 | {
"ESOL (logS)": -5.371739400000001,
"LogP": 2.4925000000000006,
"Molecular Weight": 323.4620000000001,
"QED": 0.8574284341760738
} | C16H25N3O2S | ['[5*]N1CCCC(C)C1', '[12*]S(=O)(=O)c1ccc([14*])nc1', '[5*]N1CCCCC1'] | [['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '12']], ['[5*]N1CCCC(C)C1', '[12*]S(=O)(=O)c1ccc([14*])nc1', ['5', '14']]] |
N/C(=N\NC(=S)N1CCSCC1)c1ccccn1 | {
"ESOL (logS)": -3.0626179999999996,
"LogP": 0.6252,
"Molecular Weight": 281.40999999999997,
"QED": 0.3585728387607999
} | C11H15N5S2 | ['N/C(=N\\NC(=S)N1CCSCC1)c1ccccn1'] | [] |
O=C1[C@@H]2CC3=c4ccccc4=[NH+][C@H]3[C@@H](c3cccc([N+](=O)[O-])c3)N2C(=O)CN1Cc1cccs1 | {
"ESOL (logS)": -5.512530800000003,
"LogP": 0.27400000000000246,
"Molecular Weight": 473.5340000000003,
"QED": 0.4346937309086726
} | C25H21N4O4S+ | ['[10*]N1CC(=O)N2[C@H]([13*])[C@@H]3[NH+]=c4ccccc4=C3C[C@H]2C1=O', '[16*]c1cccc([N+](=O)[O-])c1', '[8*]C[8*]', '[14*]c1cccs1'] | [['[8*]C[8*]', '[10*]N1CC(=O)N2[C@H]([13*])[C@@H]3[NH+]=c4ccccc4=C3C[C@H]2C1=O', ['8', '10']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[10*]N1CC(=O)N2[C@H]([13*])[C@@H]3[NH+]=c4ccccc4=C3C[C@H]2C1=O', '[16*]c1cccc([N+](=O)[O-])c1', ['13', '16']]] |
Cc1ccc(CC(=O)NCc2ccnc(-n3ccnc3C)c2)cn1 | {
"ESOL (logS)": -6.4835460000000005,
"LogP": 2.13804,
"Molecular Weight": 321.38400000000007,
"QED": 0.7812342163126594
} | C18H19N5O | ['[16*]c1ccc(C)nc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[9*]n1ccnc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']], ['[9*]n1ccnc1C', '[14*]c1cc([16*])ccn1', ['9', '14']]] |
COc1ccccc1-c1n[nH]c(SCC(=O)Nc2ccccc2)n1 | {
"ESOL (logS)": -7.9515226000000006,
"LogP": 3.211100000000001,
"Molecular Weight": 340.408,
"QED": 0.6736459093522454
} | C17H16N4O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1n[nH]c([14*])n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1[16*]', ['14', '16']]] |
CC[C@H](NC(=O)Cc1c(C)noc1C)c1nc(C)c(C)s1 | {
"ESOL (logS)": -7.050109200000001,
"LogP": 3.174780000000002,
"Molecular Weight": 307.41900000000004,
"QED": 0.9209185554432966
} | C15H21N3O2S | ['[4*][C@H]([8*])CC', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', '[14*]c1nc(C)c(C)s1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])CC', '[14*]c1nc(C)c(C)s1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21 | {
"ESOL (logS)": -9.035356400000005,
"LogP": 4.195500000000004,
"Molecular Weight": 404.54700000000025,
"QED": 0.671999391844661
} | C24H36O5 | ['[1*]C(=O)[C@@H](C)CC', '[3*]O[3*]', '[15*][C@@H]1C2C(=C[C@H](C)C[C@@H]2[15*])C=C[C@@H]1C', '[8*]CC[8*]', '[13*][C@@H]1C[C@@H](O)CC(=O)O1'] | [['[1*]C(=O)[C@@H](C)CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1C2C(=C[C@H](C)C[C@@H]2[15*])C=C[C@@H]1C', ['3', '15']], ['[8*]CC[8*]', '[13*][C@@H]1C[C@@H](O)CC(=O)O1', ['8', '13']], ['[8*]CC[8*]', '[15*][C@@H]1C2C(=C[C@H](C)C[C@@H]2[15*])C=C[C@@H]1C', ['8', '15']]] |
COc1ccc(C(=O)NCCN2CCOCC2)cc1-c1ccccc1 | {
"ESOL (logS)": -7.5878686,
"LogP": 2.424200000000001,
"Molecular Weight": 340.423,
"QED": 0.8774252506983629
} | C20H24N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccccc1', ['16', '16']]] |
COc1ccc(Nc2nc(N)nc(CSc3nnc(C)s3)n2)cc1 | {
"ESOL (logS)": -7.403705800000001,
"LogP": 2.658220000000001,
"Molecular Weight": 361.4560000000001,
"QED": 0.6397544857276615
} | C14H15N7OS2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc(C)s1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc(C)s1', ['11', '14']]] |
COc1ccc(OCCN(C)C(=O)c2cccc(N)c2)cc1 | {
"ESOL (logS)": -7.3421116,
"LogP": 2.428400000000001,
"Molecular Weight": 300.358,
"QED": 0.8321765879731605
} | C17H20N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cccc(N)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(N)c1', ['6', '16']]] |
CCCc1[nH]c(=O)c(-c2csc(CS(=O)(=O)c3ccccc3)n2)cc1C(=O)OCC | {
"ESOL (logS)": -10.269555000000004,
"LogP": 3.6015000000000024,
"Molecular Weight": 446.55000000000024,
"QED": 0.5300530738747304
} | C21H22N2O5S2 | ['[8*]CCC', '[14*]c1[nH]c(=O)c([16*])cc1[16*]', '[14*]c1csc([14*])n1', '[8*]CS(=O)(=O)c1ccccc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1[nH]c(=O)c([16*])cc1[16*]', ['6', '16']], ['[8*]CCC', '[14*]c1[nH]c(=O)c([16*])cc1[16*]', ['8', '14']], ['[8*]CS(=O)(=O)c1ccccc1', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1[nH]c(=O)c([... |
CCn1nc(C)cc1C(=O)Nc1ccc(C)cn1 | {
"ESOL (logS)": -4.6099458,
"LogP": 2.16714,
"Molecular Weight": 244.298,
"QED": 0.8996908355767688
} | C13H16N4O | ['[8*]CC', '[9*]n1nc(C)cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(C)cn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(C)cn1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc(C)cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc(C)cc1[14*]', ['8', '9']]] |
COCCn1ccc(NC(=O)N2CCCC(N3CCCC3=O)C2)n1 | {
"ESOL (logS)": -5.946895600000001,
"LogP": 1.1481999999999997,
"Molecular Weight": 335.40800000000013,
"QED": 0.875232924344662
} | C16H25N5O3 | ['[3*]OC', '[4*]CC[8*]', '[9*]n1ccc([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[10*]N1CCCC1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[10*]N1CCCC1=O', '[5*]N1CCCC([15*])C1', ['10', '15']]] |
CC1=C(O)C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -1.9382164000000004,
"LogP": 1.8976000000000002,
"Molecular Weight": 188.182,
"QED": 0.6760025354269513
} | C11H8O3 | ['CC1=C(O)C(=O)c2ccccc2C1=O'] | [] |
Cc1c(C)c(C)c(S(=O)(=O)NCCC(=O)NCC(F)(F)F)c(C)c1C | {
"ESOL (logS)": -7.9313064,
"LogP": 2.5756000000000006,
"Molecular Weight": 380.4320000000001,
"QED": 0.7965476048863456
} | C16H23F3N2O3S | ['[12*]S(=O)(=O)c1c(C)c(C)c(C)c(C)c1C', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)c(C)c(C)c(C)c1C', ['5', '12']]] |
CCOc1ccc(S(=O)(=O)NC)cc1-c1nc(C)no1 | {
"ESOL (logS)": -5.7731298,
"LogP": 1.35182,
"Molecular Weight": 297.336,
"QED": 0.8949158835835551
} | C12H15N3O4S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]NC', '[14*]c1nc(C)no1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[14*]c1nc(C)no1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['14', '16']]] |
CCCNC(=O)CNC(=O)Nc1cccc(Cl)c1Cl | {
"ESOL (logS)": -6.7597904,
"LogP": 2.6411,
"Molecular Weight": 304.177,
"QED": 0.7823908471911727
} | C12H15Cl2N3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1Cl', ['5', '16']]] |
COC(=O)C(NC(=O)c1cc(Cl)ccn1)C(C)C | {
"ESOL (logS)": -5.1957512,
"LogP": 1.6623999999999997,
"Molecular Weight": 270.716,
"QED": 0.8451761670209882
} | C12H15ClN2O3 | ['[3*]OC', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1'] | [['[1*]C(=O)C([4*])C(C)C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1', ['6', '14']]] |
CCCCCCCCCCCCCCCCP(=O)(O)OCC(N)C(=O)O.N | {
"ESOL (logS)": -19.154791200000002,
"LogP": 5.2436000000000025,
"Molecular Weight": 410.5360000000001,
"QED": 0.1680981191590335
} | C19H43N2O5P | ['[3*]OP(=O)(O)CCCCCCCCCCCCCCCC', '[4*]CC(N)C(=O)O', 'N'] | [['[3*]OP(=O)(O)CCCCCCCCCCCCCCCC', '[4*]CC(N)C(=O)O', ['3', '4']]] |
COc1ccccc1CNC1=NS(=O)(=O)c2ccccc21 | {
"ESOL (logS)": -4.822958,
"LogP": 1.9339,
"Molecular Weight": 302.355,
"QED": 0.9405176849964937
} | C15H14N2O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]NC1=NS(=O)(=O)c2ccccc21'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]NC1=NS(=O)(=O)c2ccccc21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CN(c1ccccc1C(=O)Nc1ccc2ccccc2c1)S(C)(=O)=O | {
"ESOL (logS)": -6.930849200000001,
"LogP": 3.4879000000000016,
"Molecular Weight": 354.4310000000001,
"QED": 0.7798308647719715
} | C19H18N2O3S | ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2ccccc2c1', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2ccccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
O=C(COc1ccc(NC(=O)C2CC2)cc1)Nc1ccccc1Cl | {
"ESOL (logS)": -8.4225276,
"LogP": 3.706000000000002,
"Molecular Weight": 344.798,
"QED": 0.8390937018373703
} | C18H17ClN2O3 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1', ['... |
CC[NH+](CCn1cccn1)CC1CC[NH2+]CC1 | {
"ESOL (logS)": -4.713568800000001,
"LogP": -1.2386999999999961,
"Molecular Weight": 238.3789999999999,
"QED": 0.6393510889869238
} | C13H26N4+2 | ['[4*]CC', '[5*][NH+]([5*])[5*]', '[4*]CC[8*]', '[9*]n1cccn1', '[4*]C[8*]', '[15*]C1CC[NH2+]CC1'] | [['[4*]CC', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH+]([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]C[8*]', '[15*]C1CC[NH2+]CC1', ['8', '15']]] |
CC(C)(C)c1nnc(CSc2nnc(C(F)(F)F)n2N)o1 | {
"ESOL (logS)": -4.7139641999999995,
"LogP": 1.9835,
"Molecular Weight": 322.31600000000003,
"QED": 0.6815707412939548
} | C10H13F3N6OS | ['[8*]C(C)(C)C', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1N', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])n1N', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
COc1cc2c(c(C)c1OC)CCC(=O)C2C | {
"ESOL (logS)": -4.232171600000001,
"LogP": 2.6310200000000012,
"Molecular Weight": 234.29499999999996,
"QED": 0.7887553564019373
} | C14H18O3 | ['[3*]OC', '[16*]c1cc2c(c(C)c1[16*])CCC(=O)C2C', '[3*]OC'] | [['[3*]OC', '[16*]c1cc2c(c(C)c1[16*])CCC(=O)C2C', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(c(C)c1[16*])CCC(=O)C2C', ['3', '16']]] |
Cc1nc(CSc2ccc(F)cc2F)no1 | {
"ESOL (logS)": -5.1555176000000005,
"LogP": 2.948520000000001,
"Molecular Weight": 242.24999999999997,
"QED": 0.7755650814022453
} | C10H8F2N2OS | ['[14*]c1noc(C)n1', '[4*]C[8*]', '[11*]S[11*]', '[16*]c1ccc(F)cc1F'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccc(F)cc1F', ['11', '16']]] |
COc1ccc(/C=C/c2c(-c3cccc(C)c3)oc3ccc(-c4ccc5c(c4)OCO5)cc23)cc1 | {
"ESOL (logS)": -11.160519400000005,
"LogP": 7.982920000000006,
"Molecular Weight": 460.5290000000002,
"QED": 0.2665341516134141
} | C31H24O4 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1c([14*])oc2ccc([16*])cc12', '[16*]c1cccc(C)c1', '[16*]c1ccc2c(c1)OCO2'] | [['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1c([14*])oc2ccc([16*])cc12', ['7', '7']], ['[7*]=Cc1c([14*])oc2ccc([16*])cc12', '[16*]c1cccc(C)c1', ['14', '16']], ['[7*]=Cc1c([14*])oc2ccc([16*])cc12', '[16*]c1ccc2c(c1)OCO2', ['16', '16']]] |
N#Cc1nc(N)n(CCNC(=O)C2CCCC2)c1C#N | {
"ESOL (logS)": -4.284822199999999,
"LogP": 0.5150599999999996,
"Molecular Weight": 272.31199999999995,
"QED": 0.8270317339437145
} | C13H16N6O | ['[9*]n1c(N)nc(C#N)c1C#N', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]CC[8*]', '[9*]n1c(N)nc(C#N)c1C#N', ['8', '9']]] |
CCOc1ccc(-c2cc3nc(C4CCN(C(=O)OC(C)(C)C)CC4)c(C(=O)Nc4cccc(CC)c4)cn3n2)cc1 | {
"ESOL (logS)": -12.260423200000005,
"LogP": 6.724200000000006,
"Molecular Weight": 569.7060000000002,
"QED": 0.2652166326912103
} | C33H39N5O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1cc2nc([14*])c([16*])cn2n1', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]CC'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '... |
COc1ccc(S(=O)(=O)N(C)C(=O)CCC(C)C)cc1 | {
"ESOL (logS)": -7.3076853999999996,
"LogP": 2.2785,
"Molecular Weight": 299.392,
"QED": 0.8081273586127629
} | C14H21NO4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N([5*])C', '[1*]C(=O)CCC(C)C'] | [['[1*]C(=O)CCC(C)C', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
C[C@@H](SCc1ccccc1)C(=O)N/N=C/c1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -8.874213600000001,
"LogP": 3.3668000000000022,
"Molecular Weight": 343.4080000000001,
"QED": 0.47442719371763614
} | C17H17N3O3S | ['[4*][C@H](C)C(=O)N/N=C/c1ccccc1[N+](=O)[O-]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[4*][C@H](C)C(=O)N/N=C/c1ccccc1[N+](=O)[O-]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(C[C@H]1CCS(=O)(=O)C1)NCc1cccc(Cn2cncn2)c1 | {
"ESOL (logS)": -6.4617156,
"LogP": 0.767399999999999,
"Molecular Weight": 348.42800000000005,
"QED": 0.8319691197083666
} | C16H20N4O3S | ['[1*]C(=O)C[8*]', '[15*][C@H]1CCS(=O)(=O)C1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[15*][C@H]1CCS(=O)(=O)C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CC(C)(C)OC(=O)NCC(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl | {
"ESOL (logS)": -7.865512200000002,
"LogP": 4.543500000000003,
"Molecular Weight": 429.8560000000001,
"QED": 0.37131457860361006
} | C22H20ClNO6 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cc2oc(=O)cc([16*])c2cc1Cl', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc2oc(=O)cc([16*])c2cc1Cl', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[16*]c1cc2oc(=O)cc([16*])c2cc1Cl... |
NC(=O)COc1ccc(NC(=O)C2CCOCC2)cc1 | {
"ESOL (logS)": -5.4464635999999995,
"LogP": 0.9157999999999993,
"Molecular Weight": 278.30799999999994,
"QED": 0.8374351400410935
} | C14H18N2O4 | ['[4*]CC(N)=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']]] |
NS(=O)(=O)c1ccc(NC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O)c(Br)c1 | {
"ESOL (logS)": -16.036708000000008,
"LogP": -1.0739999999999925,
"Molecular Weight": 613.4400000000004,
"QED": 0.11729965537601174
} | C20H29BrN4O11S | ['[16*]c1ccc(S(N)(=O)=O)cc1Br', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N([5*])[5*]', '[4*]CC(=O)O', '[4*]CC(=O)O', '[4*]CC(=O)O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[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*]CC[4*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]... |
O=C(Nc1ccc(F)cc1)N1C[C@H]2[C@@H](c3ccccc31)[C@@H](CO)N2C(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -7.027813400000002,
"LogP": 3.9860000000000033,
"Molecular Weight": 449.45700000000016,
"QED": 0.6353538579083944
} | C25H21F2N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[5*]N1C[C@H]2[C@@H](c3ccccc31)[C@@H]([13*])N2[5*]', '[8*]CO', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1C[C@H]2[C@@H](c3ccccc31)[C@@H]([13*])N2[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1C[C@H]2[C@@H](c3ccccc31)[C@@H]([13*])N2[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]C... |
CCC(C)C(=O)c1c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c2c(C(O)CC)cc(=O)oc12 | {
"ESOL (logS)": -13.327097800000006,
"LogP": 6.111600000000007,
"Molecular Weight": 456.57900000000024,
"QED": 0.22603927393153084
} | C27H36O6 | ['[6*]C(=O)C(C)CC', '[16*]c1c(O)c([16*])c2oc(=O)cc([16*])c2c1O', '[7*]=CC[8*]', '[7*]=CCCC(=[7*])C', '[7*]=C(C)C', '[8*]C(O)CC'] | [['[6*]C(=O)C(C)CC', '[16*]c1c(O)c([16*])c2oc(=O)cc([16*])c2c1O', ['6', '16']], ['[7*]=CC[8*]', '[7*]=CCCC(=[7*])C', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[16*]c1c(O)c([16*])c2oc(=O)cc([16*])c2c1O', ['8', '16']], ['[8*]C(O)CC', '[16*]c1c(O)c([16*])c2oc(=O)cc([16*])c2c1O', ['8', ... |
CCN(CCO)C(=O)Cn1ncc(=O)c2ccccc21 | {
"ESOL (logS)": -5.0004086,
"LogP": 0.23729999999999984,
"Molecular Weight": 275.308,
"QED": 0.8477089801970406
} | C14H17N3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C(=O)C[8*]', '[9*]n1ncc(=O)c2ccccc21'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ncc(=O)c2ccccc21', ['8', '9']]] |
NS(=O)(=O)c1ccc(CCNC(=O)C2COCCO2)s1 | {
"ESOL (logS)": -4.6642784,
"LogP": -0.5304,
"Molecular Weight": 320.39200000000005,
"QED": 0.7580959951969706
} | C11H16N2O5S2 | ['[14*]c1ccc(S(N)(=O)=O)s1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1COCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1COCCO1', ['6', '13']], ['[4*]CC[8*]', '[14*]c1ccc(S(N)(=O)=O)s1', ['8', '14']]] |
Nc1nc(CN2CCN(c3ccccc3)CC2)nc(N2CCCc3ccccc32)n1 | {
"ESOL (logS)": -6.563400600000001,
"LogP": 2.8603000000000005,
"Molecular Weight": 401.5180000000002,
"QED": 0.7204431551472784
} | C23H27N7 | ['[14*]c1nc([14*])nc(N)n1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[5*]N1CCCc2ccccc21'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCCc2ccccc21', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']]] |
c1c[nH]c2nc(C3CCCNC3)nc-2c1 | {
"ESOL (logS)": -2.3712131999999997,
"LogP": 1.3764999999999998,
"Molecular Weight": 202.261,
"QED": 0.7341252703734468
} | C11H14N4 | ['[14*]c1nc2ccc[nH]c-2n1', '[15*]C1CCCNC1'] | [['[14*]c1nc2ccc[nH]c-2n1', '[15*]C1CCCNC1', ['14', '15']]] |
CC(C(=O)NCc1cccc(Cl)c1)c1ccsc1 | {
"ESOL (logS)": -6.744192400000001,
"LogP": 3.8214000000000024,
"Molecular Weight": 279.792,
"QED": 0.9056043604116815
} | C14H14ClNOS | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1', '[16*]c1ccsc1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[16*]c1ccsc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
Cn1cccc1-c1nc2cc(C(=N)N)ccc2[nH]1 | {
"ESOL (logS)": -3.5746045,
"LogP": 1.8524699999999998,
"Molecular Weight": 239.28200000000004,
"QED": 0.4707789686035158
} | C13H13N5 | ['[14*]c1cccn1C', '[14*]c1nc2cc(C(=N)N)ccc2[nH]1'] | [['[14*]c1cccn1C', '[14*]c1nc2cc(C(=N)N)ccc2[nH]1', ['14', '14']]] |
NC(=O)c1ccccc1OCC(=O)NCC1Cc2ccccc2O1 | {
"ESOL (logS)": -6.716428399999999,
"LogP": 1.2841999999999996,
"Molecular Weight": 326.352,
"QED": 0.8365940576282223
} | C18H18N2O4 | ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1Cc2ccccc2O1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[13*]C1Cc2ccccc2O1', ['8', '13']]] |
NC(=O)c1cc[n+](Cc2ccccc2C[n+]2ccccc2/C=N/O)cc1 | {
"ESOL (logS)": -6.907193199999999,
"LogP": 1.265199999999999,
"Molecular Weight": 348.40600000000006,
"QED": 0.3042590532295743
} | C20H20N4O2+2 | ['[6*]C(N)=O', '[8*]C[n+]1ccc([16*])cc1', '[16*]c1ccccc1[16*]', '[8*]C[n+]1ccccc1/C=N/O'] | [['[6*]C(N)=O', '[8*]C[n+]1ccc([16*])cc1', ['6', '16']], ['[8*]C[n+]1ccc([16*])cc1', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C[n+]1ccccc1/C=N/O', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COC(=O)c1cc(C(O)CNC(C)CCc2ccc3c(c2)OCO3)ccc1OC | {
"ESOL (logS)": -10.193569800000002,
"LogP": 2.854800000000001,
"Molecular Weight": 401.4590000000002,
"QED": 0.6250223768407697
} | C22H27NO6 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC([8*])O', '[5*]N[5*]', '[4*]C(C)CC[8*]', '[16*]c1ccc2c(c1)OCO2', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]CC([8*])O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]C... |
CC1(C(=O)Nc2ccc3c(c2)OCO3)Sc2ccccc2NC1=O | {
"ESOL (logS)": -4.7805782,
"LogP": 2.8569000000000004,
"Molecular Weight": 342.37600000000003,
"QED": 0.8209035472617313
} | C17H14N2O4S | ['[13*]C1(C)Sc2ccccc2NC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1(C)Sc2ccccc2NC1=O', ['6', '13']]] |
C[C@H]1OCC[C@H]1C(=O)N1CCC[C@@H]1CN(C)C(=O)OC(C)(C)C | {
"ESOL (logS)": -5.249568399999999,
"LogP": 2.2692999999999994,
"Molecular Weight": 326.43700000000007,
"QED": 0.7981337030269956
} | C17H30N2O4 | ['[15*][C@@H]1CCO[C@@H]1C', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1CCO[C@@H]1C', ['6', '15']], ['[4*]C[8*]', '[5*]N1CCC[C@... |
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