smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(Oc1cccc2ccccc12)C(=O)N1CCN(C)CC1 | {
"ESOL (logS)": -5.2120862,
"LogP": 2.3811,
"Molecular Weight": 298.386,
"QED": 0.8720052892745113
} | C18H22N2O2 | ['[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc2ccccc12', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCN(C)CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2ccccc12', ['3', '16']]] |
CCOC(=O)C1=C(COC(=O)CCOc2ccc(OC)cc2)NC(=O)NC1C | {
"ESOL (logS)": -9.3001836,
"LogP": 1.5257999999999998,
"Molecular Weight": 392.4080000000001,
"QED": 0.612948083825584
} | C19H24N2O7 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C[4*])NC(=O)NC1C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C1=C(C[4*])NC(=O)NC1C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=C(C[4*])NC(=O)NC1C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*... |
Cc1cnc2n(c1=O)C(CC(=O)Nc1ccc(F)cc1F)CS2 | {
"ESOL (logS)": -5.334053800000001,
"LogP": 2.5055200000000006,
"Molecular Weight": 337.35100000000006,
"QED": 0.874322938837419
} | C15H13F2N3O2S | ['[1*]C(=O)CC1CSc2ncc(C)c(=O)n21', '[5*]N[5*]', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)CC1CSc2ncc(C)c(=O)n21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1F', ['5', '16']]] |
O=C(Nc1cnccn1)c1ccc(=O)n(-c2ccccc2)n1 | {
"ESOL (logS)": -4.219497199999999,
"LogP": 1.2747999999999997,
"Molecular Weight": 293.286,
"QED": 0.7852010881858706
} | C15H11N5O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cnccn1', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cnccn1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1', ['9', '16']]] |
COC(=O)c1ccc(N(C(=O)Cn2cccn2)C(C)C)c(C)c1 | {
"ESOL (logS)": -6.689736200000001,
"LogP": 2.4197200000000008,
"Molecular Weight": 315.3730000000001,
"QED": 0.7949295971113015
} | C17H21N3O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[9*]n1cccn1', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cccn1', ['8', '9']]] |
O=C(NCc1ccc2c(c1)CCN2C(=O)c1ccc(Cl)cc1)c1ccco1 | {
"ESOL (logS)": -7.458669200000001,
"LogP": 4.065900000000003,
"Molecular Weight": 380.8310000000001,
"QED": 0.741809614555253
} | C21H17ClN2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc21', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc21', ['8', '16']]] |
CCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1 | {
"ESOL (logS)": -15.769253000000004,
"LogP": 5.337000000000005,
"Molecular Weight": 581.7650000000004,
"QED": 0.2190367460159113
} | C34H43N7O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCN(C)CC1', ['4', '5... |
Cc1ccc(C(=O)OC(C(N)=O)c2ccc(F)cc2)n1C | {
"ESOL (logS)": -5.4391153999999995,
"LogP": 1.85602,
"Molecular Weight": 290.294,
"QED": 0.8732726027150549
} | C15H15FN2O3 | ['[14*]c1ccc(C)n1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C([8*])C(N)=O', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])C(N)=O', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1ccc(C)n1C', ['6', '14']], ['[4*]C([8*])C(N)=O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COc1ccc(OC)c(CNC(=O)C2CC3C=CC2C3)c1 | {
"ESOL (logS)": -6.652911800000001,
"LogP": 2.5322000000000005,
"Molecular Weight": 287.35900000000004,
"QED": 0.8465980887133405
} | C17H21NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC2C=CC1C2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC2C=CC1C2', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
OCC1OC(NCC(F)(F)F)C(O)C(O)C1O | {
"ESOL (logS)": -1.6544812,
"LogP": -2.0617999999999994,
"Molecular Weight": 261.19599999999997,
"QED": 0.40019631376816556
} | C8H14F3NO5 | ['[8*]CO', '[13*]C1OC([13*])C(O)C(O)C1O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*]C1OC([13*])C(O)C(O)C1O', ['5', '13']], ['[8*]CO', '[13*]C1OC([13*])C(O)C(O)C1O', ['8', '13']]] |
COC(=O)C1CCCC(Nc2[nH]nc3cccc(OCc4cnc(Cl)c(Cl)c4)c23)C1 | {
"ESOL (logS)": -9.679957600000003,
"LogP": 4.987400000000004,
"Molecular Weight": 449.33800000000025,
"QED": 0.4073878334822387
} | C21H22Cl2N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1CCCC([15*])C1', '[5*]N[5*]', '[14*]c1[nH]nc2cccc([16*])c12', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cnc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1[nH]nc2cccc([16*])c12', ['3', '16']], ['[5*]N[5*]', '[14*]c1[nH]nc2cccc([16*])c12', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*... |
CCCCCCCCCCP(=O)(O)OC(COCCCCCCCCCC(=O)OC)COP(=O)([O-])OCC[N+](C)(C)C | {
"ESOL (logS)": -29.299679400000002,
"LogP": 6.215900000000006,
"Molecular Weight": 645.7520000000003,
"QED": 0.04145121279948902
} | C29H61NO10P2 | ['[3*]OP(=O)(O)CCCCCCCCCC', '[4*]CC([4*])C[4*]', '[3*]O[3*]', '[1*]C(=O)CCCCCCCCC[4*]', '[3*]OC', '[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', '[5*][N+](C)(C)C'] | [['[1*]C(=O)CCCCCCCCC[4*]', '[3*]OC', ['1', '3']], ['[3*]OP(=O)(O)CCCCCCCCCC', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CCCCCCCCC[4*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', ['3', ... |
C=CCOc1c(CN2CCOC(C)(C)C2)c(C)nn1C | {
"ESOL (logS)": -6.1417763999999995,
"LogP": 1.9041199999999998,
"Molecular Weight": 279.38399999999996,
"QED": 0.771885134858835
} | C15H25N3O2 | ['[4*]CC=C', '[3*]O[3*]', '[14*]c1c([16*])c(C)nn1C', '[4*]C[8*]', '[5*]N1CCOC(C)(C)C1'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[14*]c1c([16*])c(C)nn1C', ['3', '14']], ['[4*]C[8*]', '[5*]N1CCOC(C)(C)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1c([16*])c(C)nn1C', ['8', '16']]] |
CC(=O)c1ccc(OC(=O)C2(c3cccc(F)c3)CCOCC2)cc1 | {
"ESOL (logS)": -6.978392200000002,
"LogP": 3.682100000000002,
"Molecular Weight": 342.36600000000016,
"QED": 0.4831100943966117
} | C20H19FO4 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCOCC1', ['6', '15']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[15*]C1([15*])CCOCC1', '[16*]c1cccc(F)c1', ['15', '16']]] |
COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)N(C)C2CCCCC2)cc1OC | {
"ESOL (logS)": -12.115237600000006,
"LogP": 4.654000000000004,
"Molecular Weight": 496.6480000000005,
"QED": 0.5035823838906462
} | C29H40N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCc2cc([16*])c([16*])cc2C1C[8*]', '[3*]OC', '[3*]OC', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[15*]C1CCCCC1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1C[8*]', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1C[8*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1C... |
O=[N+]([O-])c1ccc(NCCCCN2CCCCC2)c2nonc12 | {
"ESOL (logS)": -8.241733,
"LogP": 2.809000000000001,
"Molecular Weight": 319.36499999999995,
"QED": 0.475806505557654
} | C15H21N5O3 | ['[16*]c1ccc([N+](=O)[O-])c2nonc12', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N1CCCCC1'] | [['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])c2nonc12', ['5', '16']]] |
CCCCNC(=O)/C=C/c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.9417110000000015,
"LogP": 3.2695000000000016,
"Molecular Weight": 237.73,
"QED": 0.6181818929810969
} | C13H16ClNO | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc(Cl)cc1', ['7', '7']]] |
Nc1cccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)c1 | {
"ESOL (logS)": -6.615944400000003,
"LogP": 4.073000000000002,
"Molecular Weight": 427.4120000000002,
"QED": 0.2924879767164523
} | C25H17NO6 | ['[16*]c1cccc(N)c1', '[8*]C([8*])[8*]', '[16*]c1c(O)c2ccccc2oc1=O', '[16*]c1c(O)c2ccccc2oc1=O'] | [['[8*]C([8*])[8*]', '[16*]c1cccc(N)c1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1c(O)c2ccccc2oc1=O', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1c(O)c2ccccc2oc1=O', ['8', '16']]] |
Cc1c(CC(=O)O)c(-c2ccccc2)nn1C(c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1 | {
"ESOL (logS)": -10.530508600000003,
"LogP": 4.665920000000003,
"Molecular Weight": 478.5450000000002,
"QED": 0.4171460615985516
} | C26H23FN2O4S | ['[9*]n1nc([14*])c([16*])c1C', '[8*]CC(=O)O', '[16*]c1ccccc1', '[8*]C([8*])[8*]', '[16*]c1ccc(F)cc1', '[16*]c1ccc(S(C)(=O)=O)cc1'] | [['[8*]C([8*])[8*]', '[9*]n1nc([14*])c([16*])c1C', ['8', '9']], ['[8*]CC(=O)O', '[9*]n1nc([14*])c([16*])c1C', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[8*]C([8*])[8*]', '[16*]c1ccc(S(C)(=O)=O)cc1', ['8', '16']], ['[9*]n1nc([14*])c([16*])c1C', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(/C=C/C(=O)OCC2COCCOCCOCCOCCOCCO2)cc1 | {
"ESOL (logS)": -6.856041200000003,
"LogP": 1.7334000000000007,
"Molecular Weight": 454.51600000000036,
"QED": 0.48726954188567106
} | C23H34O9 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1COCCOCCOCCOCCOCCO1'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', ['7', '7']], ['[4*]C[8*]', '[13*]C1COCCOCCOCCOCCOCCO1', ['8', '13']]] |
Cc1c(CC(=O)O)c(-c2ccccc2)nn1Cc1ccccc1Oc1ccccc1 | {
"ESOL (logS)": -10.515983000000002,
"LogP": 5.326220000000005,
"Molecular Weight": 398.4620000000001,
"QED": 0.4571829237219114
} | C25H22N2O3 | ['[9*]n1nc([14*])c([16*])c1C', '[8*]CC(=O)O', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1nc([14*])c([16*])c1C', ['8', '9']], ['[8*]CC(=O)O', '[9*]n1nc([14*])c([16*])c1C', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1nc([14*])c([16*])c1C', '[16*]c1ccccc1', ['14', '1... |
COc1cccc(C(=O)NCC(=O)Nc2ccccc2C)c1 | {
"ESOL (logS)": -6.554156000000001,
"LogP": 2.37212,
"Molecular Weight": 298.34200000000004,
"QED": 0.8902473700173014
} | C17H18N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(Cl)c2)CC2C[C@@H](O)[C@@H]1N2C | {
"ESOL (logS)": -4.827480600000001,
"LogP": 2.703500000000001,
"Molecular Weight": 344.23800000000006,
"QED": 0.8384940109000996
} | C16H19Cl2NO3 | ['[3*]OC', '[1*]C([6*])=O', '[15*][C@@H]1[C@@H]2[C@H](O)CC(C[C@@H]1[15*])N2C', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[15*][C@@H]1[C@@H]2[C@H](O)CC(C[C@@H]1[15*])N2C', ['6', '15']], ['[15*][C@@H]1[C@@H]2[C@H](O)CC(C[C@@H]1[15*])N2C', '[16*]c1ccc(Cl)c(Cl)c1', ['15', '16']]] |
CC(CCNc1ccnc2cc(Cl)ccc12)NCc1ccc(-c2ccc(F)cc2)s1 | {
"ESOL (logS)": -12.335662400000004,
"LogP": 6.736100000000005,
"Molecular Weight": 439.98700000000014,
"QED": 0.3190583855690804
} | C24H23ClFN3S | ['[4*]CCC([4*])C', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([14*])s1', '[16*]c1ccc(F)cc1'] | [['[4*]CCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[14*]c1ccc([14*])s1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC(=O)NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 | {
"ESOL (logS)": -13.454387400000002,
"LogP": 3.1407000000000007,
"Molecular Weight": 561.5720000000003,
"QED": 0.2454206343321224
} | C27H36N3O8P | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OP(=O)(O)O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[6*]C(N)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OP(=O)(O)O', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@H]([8*])C... |
Nc1ccc2c(c1)ncn2-c1ccc(F)cc1Br | {
"ESOL (logS)": -4.424914600000001,
"LogP": 3.5093000000000014,
"Molecular Weight": 306.138,
"QED": 0.6992195806287045
} | C13H9BrFN3 | ['[9*]n1cnc2cc(N)ccc21', '[16*]c1ccc(F)cc1Br'] | [['[9*]n1cnc2cc(N)ccc21', '[16*]c1ccc(F)cc1Br', ['9', '16']]] |
CCn1c(=N)n(CC(=O)c2ccc(Cl)cc2)c2ccccc21 | {
"ESOL (logS)": -6.606921700000001,
"LogP": 3.4784700000000015,
"Molecular Weight": 313.78800000000007,
"QED": 0.7365879509097881
} | C17H16ClN3O | ['[8*]CC', '[9*]n1c(=N)n([9*])c2ccccc21', '[6*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[8*]CC', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']], ['[6*]C(=O)C[8*]', '[9*]n1c(=N)n([9*])c2ccccc21', ['8', '9']]] |
CN1C(=O)c2ccccc2NC1c1cn(C)c(=O)n(C)c1=O | {
"ESOL (logS)": -2.1565605999999997,
"LogP": 0.28029999999999977,
"Molecular Weight": 300.31800000000004,
"QED": 0.8205556327058264
} | C15H16N4O3 | ['[13*]C1Nc2ccccc2C(=O)N1C', '[16*]c1cn(C)c(=O)n(C)c1=O'] | [['[13*]C1Nc2ccccc2C(=O)N1C', '[16*]c1cn(C)c(=O)n(C)c1=O', ['13', '16']]] |
Cc1cccc(OCc2nc(CCN(C)C(=O)C(C)C)no2)c1 | {
"ESOL (logS)": -8.3045814,
"LogP": 2.6139200000000002,
"Molecular Weight": 317.389,
"QED": 0.7849550108604801
} | C17H23N3O3 | ['[16*]c1cccc(C)c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[4*]CC[8*]', '[5*]N([5*])C', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(C)c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@H]([C@H](C)CC(=O)O)NC(=O)[C@@H](CC(N)=O)NC(=O)CNC(=O)[C@H]([C@H](OC)C(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCCCCCCC(C)C)[C@H](O)C(N)=O)[C@H](C)OC1=O | {
"ESOL (logS)": -28.592962800000024,
"LogP": -5.692799999999966,
"Molecular Weight": 1615.7140000000006,
"QED": 0.022934258914333733
} | C71H106N16O27 | ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)[C@H](C)NC(=O)CN(C)C(=O)[C@@H]([15*])[C@H](C)OC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)CNC(=O)[C@H]([13*])NC(=O)[C@@H](C)NC1=O', '[8*][C@H](C)CC(=O)O', '[8*]CC(N)=O', '[4*][C@@H]([8*])C(=O)O', '[3*]OC', '[8*]CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@H](O)C... | [['[1*]C(=O)[C@@H]([4*])[C@H](O)C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCCCCC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*][C@@H]([8*])C(=O)O', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])[C@H](O)C(N)... |
Cc1cccc(C)c1NC(=O)c1ccc(NC(=O)c2ccco2)cc1 | {
"ESOL (logS)": -7.315780200000002,
"LogP": 4.401040000000003,
"Molecular Weight": 334.37500000000006,
"QED": 0.7425976886388571
} | C20H18N2O3 | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOc1ccc2c(c1O)CCNC2C1CCCO1 | {
"ESOL (logS)": -4.655410399999999,
"LogP": 2.1567,
"Molecular Weight": 263.33699999999993,
"QED": 0.8771335063281839
} | C15H21NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc2c(c1O)CCNC2C1CCCO1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1O)CCNC2C1CCCO1', ['3', '16']]] |
CN(C)c1ccc(C(=O)OC(c2ccccc2)c2ccncc2)nn1 | {
"ESOL (logS)": -7.034069800000001,
"LogP": 2.8840000000000012,
"Molecular Weight": 334.379,
"QED": 0.6684283322207685
} | C19H18N4O2 | ['[5*]N(C)C', '[14*]c1ccc([14*])nn1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[5*]N(C)C', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccncc1', ['8', '16']]] |
O=C(CCc1nc2ccccc2[nH]1)N1CCCC(O)C1 | {
"ESOL (logS)": -4.356327199999999,
"LogP": 1.4788,
"Molecular Weight": 273.336,
"QED": 0.8896425201921238
} | C15H19N3O2 | ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2[nH]1', '[5*]N1CCCC(O)C1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCCC(O)C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2ccccc2[nH]1', ['8', '14']]] |
COCCCNC(=O)NCc1ccc2c(c1)CCN2C(C)=O | {
"ESOL (logS)": -6.745062599999999,
"LogP": 1.4312999999999996,
"Molecular Weight": 305.37800000000004,
"QED": 0.781177182185546
} | C16H23N3O3 | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc21', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCc2cc([16*])ccc21', ['8', '16']]... |
COc1cccc(C(=O)N(C)C(C)CC(C)C)c1O | {
"ESOL (logS)": -6.7528506,
"LogP": 2.9074000000000013,
"Molecular Weight": 265.35299999999995,
"QED": 0.8902074188367494
} | C15H23NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1O', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C(C)CC(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1O', ['3', '16']], ['[4*]C(C)CC(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1O', ['6', '16']]] |
CC(=O)NC(CC(=O)OCC#N)c1cccs1 | {
"ESOL (logS)": -5.5790024,
"LogP": 1.38218,
"Molecular Weight": 252.295,
"QED": 0.8028371578400051
} | C11H12N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)CC([4*])[8*]', '[3*]O[3*]', '[4*]CC#N', '[14*]c1cccs1'] | [['[1*]C(=O)CC([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC([4*])[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC1CC(C)CN(S(=O)(=O)N2CCC(C(=O)NCc3ccco3)CC2)C1 | {
"ESOL (logS)": -6.741001800000001,
"LogP": 1.8305000000000002,
"Molecular Weight": 383.5140000000002,
"QED": 0.840866723029836
} | C18H29N3O4S | ['[15*]C1CCN(S(=O)(=O)N2CC(C)CC(C)C2)CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCN(S(=O)(=O)N2CC(C)CC(C)C2)CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CCc1nnc(/N=c2\ssnc2Cl)s1 | {
"ESOL (logS)": -4.0773946,
"LogP": 2.5043000000000006,
"Molecular Weight": 264.788,
"QED": 0.7834245328932465
} | C6H5ClN4S3 | ['[8*]CC', '[14*]c1nnc(/N=c2\\ssnc2Cl)s1'] | [['[8*]CC', '[14*]c1nnc(/N=c2\\ssnc2Cl)s1', ['8', '14']]] |
CCOC(=O)c1cc(COc2cc(C(F)(F)F)nc3c(Cl)cccc23)on1 | {
"ESOL (logS)": -8.558529000000002,
"LogP": 4.650700000000003,
"Molecular Weight": 400.74,
"QED": 0.5802213787125198
} | C17H12ClF3N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1cc([16*])c2cccc(Cl)c2n1', '[8*]C(F)(F)F'] | [['[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*]', '[14*]c1cc([16*])c2cccc(Cl)c2n1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1cc([1... |
O=C(O)CC(Nc1ncc(OCCc2ccc3c(n2)NCCC3)cn1)c1cccc(Cl)c1 | {
"ESOL (logS)": -11.257841000000003,
"LogP": 4.132500000000003,
"Molecular Weight": 453.9300000000002,
"QED": 0.4433207681470469
} | C23H24ClN5O3 | ['[4*]C([8*])CC(=O)O', '[5*]N[5*]', '[14*]c1ncc([16*])cn1', '[3*]O[3*]', '[4*]CC[8*]', '[14*]c1ccc2c(n1)NCCC2', '[16*]c1cccc(Cl)c1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncc([16*])cn1', ['3', '16']], ['[4*]C([8*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])cn1', ['5', '14']], ['[4*]CC[8*]', '[14*]c1ccc2c(n1)NCCC2', ['8', '14']], ['[4*]C([8*])CC(=O)O', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCc1ncnc(-c2ccc(C(=O)N3CCNC(=O)C3)c(OC)c2)c1C#Cc1ccc(N)nc1 | {
"ESOL (logS)": -6.084405200000001,
"LogP": 1.6635999999999997,
"Molecular Weight": 456.50600000000026,
"QED": 0.5725008954017937
} | C25H24N6O3 | ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', '[16*]c1ccc([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N1CCNC(=O)C1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]CC', '[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', ['8', '14']], ['[14*]c1ncnc([14*])c1C#Cc1ccc(N)nc1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CC(O)c1nc2ccc(NC(=O)c3ccccc3F)cc2[nH]1 | {
"ESOL (logS)": -5.414479,
"LogP": 3.0076,
"Molecular Weight": 299.305,
"QED": 0.6953885394526356
} | C16H14FN3O2 | ['[8*]C(C)O', '[14*]c1nc2ccc([16*])cc2[nH]1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[8*]C(C)O', '[14*]c1nc2ccc([16*])cc2[nH]1', ['8', '14']]] |
COc1cc(CCC(=O)CO)cc(OC)c1OC | {
"ESOL (logS)": -6.9605804,
"LogP": 1.2064,
"Molecular Weight": 254.28199999999998,
"QED": 0.7918622153865207
} | C13H18O5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]CCC(=O)CO', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[8*]CCC(=O)CO', '[16*]c1cc([16*])c([16*])c([16*])c1', ['8', '16']]] |
CNS(=O)(=O)c1cccc(CNC2CCc3ccccc3C2)c1 | {
"ESOL (logS)": -6.6711426,
"LogP": 2.2417999999999996,
"Molecular Weight": 330.45300000000003,
"QED": 0.8838673061107412
} | C18H22N2O2S | ['[5*]NC', '[12*]S(=O)(=O)c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[15*]C1CCc2ccccc2C1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCc2ccccc2C1', ['5', '15']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['8', '16']]] |
COc1cc(S(=O)(=O)NC(C)(C)C)cc(N)c1OC | {
"ESOL (logS)": -4.9844517999999995,
"LogP": 1.3627999999999998,
"Molecular Weight": 288.369,
"QED": 0.8164095301722761
} | C12H20N2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c([16*])c(N)c1', '[5*]N[5*]', '[4*]C(C)(C)C', '[3*]OC'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c([16*])c(N)c1', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])c([16*])c(N)c1', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])c([16*])c(N)c1', ['5', '12']]] |
CN1CCN([C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](N6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)CC1 | {
"ESOL (logS)": -6.248816800000004,
"LogP": 4.0004000000000035,
"Molecular Weight": 441.70400000000035,
"QED": 0.6562472015623148
} | C28H47N3O | ['[5*]N1CCN(C)CC1', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]([15*])[C@H](O)[C@@]4(C)CC[C@@H]32)C1', '[5*]N1CCCC1'] | [['[5*]N1CCN(C)CC1', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]([15*])[C@H](O)[C@@]4(C)CC[C@@H]32)C1', ['5', '15']], ['[5*]N1CCCC1', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@H]([15*])[C@H](O)[C@@]4(C)CC[C@@H]32)C1', ['5', '15']]] |
O=C(Cc1csc(-c2cccnc2)n1)Nc1cccc2[nH]ccc12 | {
"ESOL (logS)": -6.913892800000001,
"LogP": 3.8676000000000013,
"Molecular Weight": 334.40400000000005,
"QED": 0.5950469784484013
} | C18H14N4OS | ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[16*]c1cccnc1', '[5*]N[5*]', '[16*]c1cccc2[nH]ccc12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2[nH]ccc12', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
Cc1cc[n+](CCCCc2ccc(CCCC[n+]3ccc(C)cc3)cc2)cc1.[Br-].[Br-] | {
"ESOL (logS)": -9.880467200000005,
"LogP": -1.0677599999999945,
"Molecular Weight": 534.3800000000001,
"QED": 0.23157698830270187
} | C26H34Br2N2 | ['[8*]CCCC[n+]1ccc(C)cc1', '[16*]c1ccc([16*])cc1', '[8*]CCCC[n+]1ccc(C)cc1', '[Br-]', '[Br-]'] | [['[8*]CCCC[n+]1ccc(C)cc1', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CCCC[n+]1ccc(C)cc1', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O[C@H]1C[NH+](Cc2ccc3c(c2)Cc2ccccc2-3)C[C@@H]1N1CCOCC1 | {
"ESOL (logS)": -4.361454,
"LogP": 0.7180000000000004,
"Molecular Weight": 351.47000000000014,
"QED": 0.7301616792884628
} | C22H27N2O2+ | ['[5*][NH+]1C[C@H]([15*])[C@@H](O)C1', '[4*]C[8*]', '[16*]c1ccc2c(c1)Cc1ccccc1-2', '[5*]N1CCOCC1'] | [['[4*]C[8*]', '[5*][NH+]1C[C@H]([15*])[C@@H](O)C1', ['4', '5']], ['[5*]N1CCOCC1', '[5*][NH+]1C[C@H]([15*])[C@@H](O)C1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)Cc1ccccc1-2', ['8', '16']]] |
CC(=O)NCCc1nc2ccccc2n1CC(C)C | {
"ESOL (logS)": -6.377655600000001,
"LogP": 2.3709000000000007,
"Molecular Weight": 259.353,
"QED": 0.8957556719995755
} | C15H21N3O | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', '[8*]CC(C)C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC(C)C', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]CC[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
COC(=O)c1cn(-c2ccc(C)cc2)c(=O)c2ccccc12 | {
"ESOL (logS)": -4.818600000000002,
"LogP": 3.085720000000002,
"Molecular Weight": 293.322,
"QED": 0.6821692300790766
} | C18H15NO3 | ['[3*]OC', '[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc2c1=O', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc2c1=O', ['6', '16']], ['[9*]n1cc([16*])c2ccccc2c1=O', '[16*]c1ccc(C)cc1', ['9', '16']]] |
O=c1cc(NNc2ccc(Br)cc2)[nH]c(=O)[nH]1 | {
"ESOL (logS)": -4.1708554,
"LogP": 1.2647,
"Molecular Weight": 297.112,
"QED": 0.6421707948070868
} | C10H9BrN4O2 | ['O=c1cc(NNc2ccc(Br)cc2)[nH]c(=O)[nH]1'] | [] |
CCCCCCCC[C@H]1O[C@@H]1CCCCCCCC(=O)NCc1ccc(O)c(OC)c1 | {
"ESOL (logS)": -19.399915600000007,
"LogP": 6.265700000000007,
"Molecular Weight": 433.6330000000001,
"QED": 0.2114847452592498
} | C26H43NO4 | ['[8*]CCCCCCCC', '[13*][C@H]1O[C@@H]1[13*]', '[1*]C(=O)CCCCCCC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', '[3*]OC'] | [['[1*]C(=O)CCCCCCC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CCCCCCCC', '[13*][C@H]1O[C@@H]1[13*]', ['8', '13']], ['[1*]C(=O)CCCCCCC[8*]', '[13*][C@H]1O[C@@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16... |
COc1ccccc1C(=O)N1CCCC(NS(C)(=O)=O)C1 | {
"ESOL (logS)": -4.941694200000001,
"LogP": 0.849,
"Molecular Weight": 312.3910000000001,
"QED": 0.894087786325856
} | C14H20N2O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CC(=O)C1=C(O)C(=O)N(CCc2ccccc2)C1c1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -8.122309600000001,
"LogP": 3.121900000000002,
"Molecular Weight": 366.3730000000001,
"QED": 0.6251855831969984
} | C20H18N2O5 | ['[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', '[8*]CC[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[8*]CC[8*]', '[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', ['8', '10']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1C(=O)C(O)=C(C(C)=O)C1[13*]', '[16*]c1ccccc1[N+](=O)[O-]', ['13', '16']]] |
Cc1cccc(C(=O)N2CCCC2)c1NC(=O)c1scnc1C | {
"ESOL (logS)": -5.818826200000001,
"LogP": 3.248240000000002,
"Molecular Weight": 329.425,
"QED": 0.9400356821840274
} | C17H19N3O2S | ['[16*]c1cccc(C)c1[16*]', '[1*]C([6*])=O', '[5*]N1CCCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1scnc1C'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1scnc1C', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1[16*]', ['6', '16']]] |
Cc1ccccc1-c1cc(C(=O)NCc2ccccn2)nc(N)n1 | {
"ESOL (logS)": -5.8043902,
"LogP": 2.359219999999999,
"Molecular Weight": 319.36800000000005,
"QED": 0.7696739723053152
} | C18H17N5O | ['[16*]c1ccccc1C', '[14*]c1cc([14*])nc(N)n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])nc(N)n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[14*]c1cc([14*])nc(N)n1', '[16*]c1ccccc1C', ['14', '16']]] |
COc1cc(NC(C)CCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)c2nc(C(C)(C)C)ccc2c1 | {
"ESOL (logS)": -16.857696000000004,
"LogP": 1.576340000000004,
"Molecular Weight": 627.839,
"QED": 0.0649498581066158
} | C31H53N11O3 | ['[3*]OC', '[14*]c1ccc2cc([16*])cc([16*])c2n1', '[5*]N[5*]', '[4*]CCCC([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]NC(=N)N', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]NC(=N)N', '[8*]C(C)(C)C'] | [['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc2cc([16*])cc([16*])c2n1', ['3', '16']], ['[4*]CCCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCC[4*]', '[5*]N[5*]', ['4'... |
COC(=O)c1ccc(NC(=O)C(C)OCC(F)(F)F)s1 | {
"ESOL (logS)": -6.611520200000001,
"LogP": 2.4406000000000008,
"Molecular Weight": 311.28099999999995,
"QED": 0.8483790149217227
} | C11H12F3NO4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']]] |
Cc1cccc(C)c1NCCC(=O)c1ccc(F)cc1 | {
"ESOL (logS)": -7.624564200000002,
"LogP": 4.127440000000003,
"Molecular Weight": 271.335,
"QED": 0.8284627645103229
} | C17H18FNO | ['[16*]c1c(C)cccc1C', '[5*]N[5*]', '[4*]CCC([6*])=O', '[16*]c1ccc(F)cc1'] | [['[4*]CCC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[4*]CCC([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
CN(C)C(=O)CNC(=O)Cc1coc2ccc3ccccc3c12 | {
"ESOL (logS)": -5.929915600000001,
"LogP": 2.3329000000000004,
"Molecular Weight": 310.353,
"QED": 0.8042708930399006
} | C18H18N2O3 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1coc2ccc3ccccc3c12'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1coc2ccc3ccccc3c12', ['8', '16']]] |
COc1cc(C#N)ccc1OCC(=O)N(C)C1CCCCC1 | {
"ESOL (logS)": -6.874890200000002,
"LogP": 2.7367800000000013,
"Molecular Weight": 302.37400000000014,
"QED": 0.8387258650682435
} | C17H22N2O3 | ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[5*]N([5*])C', '[15*]C1CCCCC1', ['5', '15']]] |
CCC(NC(=O)N(C1CC1)C(C)C(C)C)c1noc(C)n1 | {
"ESOL (logS)": -7.695274400000001,
"LogP": 3.047620000000001,
"Molecular Weight": 294.399,
"QED": 0.8749932065832345
} | C15H26N4O2 | ['[4*]C([8*])CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[15*]C1CC1', '[4*]C(C)C(C)C', '[14*]c1noc(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C([8*])CC', '[14*]c1noc(C)n1', ['8', '14']]] |
COc1ccccc1N1CCN(CCCC(=O)NC2CCCc3c(OC)cccc32)CC1 | {
"ESOL (logS)": -10.470894800000003,
"LogP": 3.799800000000003,
"Molecular Weight": 437.5840000000003,
"QED": 0.6808737807103427
} | C26H35N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CCC[4*]', '[5*]NC1CCCc2c([16*])cccc21', '[3*]OC'] | [['[1*]C(=O)CCC[4*]', '[5*]NC1CCCc2c([16*])cccc21', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]OC', '[5*]NC1CCCc2c([16*])cccc21', ['3', '16']], ['[1*]C(=O)CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1 | {
"ESOL (logS)": -8.788557600000004,
"LogP": 5.114500000000005,
"Molecular Weight": 499.4230000000002,
"QED": 0.3903886549000236
} | C24H20Cl2N4O2S | ['[12*]S(=O)(=O)c1ccc(Cl)cc1', '[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccc(Cl)cc1'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CC(=O)N1CCN(c2nc(C)nc3sc(-c4ccccc4)cc23)CC1 | {
"ESOL (logS)": -5.2764592000000015,
"LogP": 3.3352200000000023,
"Molecular Weight": 352.46300000000014,
"QED": 0.7097387578681577
} | C19H20N4OS | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[14*]c1cc2c([14*])nc(C)nc2s1', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc2c([14*])nc(C)nc2s1', ['5', '14']], ['[14*]c1cc2c([14*])nc(C)nc2s1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1nc2c(Cl)cc(C(F)(F)F)cn2c1C(N)c1ccncc1 | {
"ESOL (logS)": -5.4701158,
"LogP": 3.758020000000001,
"Molecular Weight": 340.73600000000005,
"QED": 0.7724910942527307
} | C15H12ClF3N4 | ['[14*]c1c(C)nc2c(Cl)cc([16*])cn12', '[8*]C(F)(F)F', '[8*]C([8*])N', '[16*]c1ccncc1'] | [['[8*]C([8*])N', '[14*]c1c(C)nc2c(Cl)cc([16*])cn12', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1c(C)nc2c(Cl)cc([16*])cn12', ['8', '16']], ['[8*]C([8*])N', '[16*]c1ccncc1', ['8', '16']]] |
CCC(=O)Nc1cc(N2CCC[C@@H]2COC)nc(-n2nc(C)cc2C)n1 | {
"ESOL (logS)": -7.3873543999999995,
"LogP": 2.24284,
"Molecular Weight": 358.446,
"QED": 0.8523565310885577
} | C18H26N6O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', '[5*]N1CCC[C@@H]1[13*]', '[4*]C[8*]', '[3*]OC', '[9*]n1nc(C)cc1C'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCC[C@@H]1[13*]', '[14*]c1cc([14*])nc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCC[C@@H]1[13*]', ['8', '13']], ['[9*]n1nc(C)cc1C', '[14*]c1cc([14*])nc([14*])n1', ['9', ... |
Cc1ccc(F)cc1S(=O)(=O)Nc1cccc(C(=O)N2CCOCC2)c1 | {
"ESOL (logS)": -6.332846600000002,
"LogP": 2.4073200000000003,
"Molecular Weight": 378.42500000000024,
"QED": 0.8865354324002376
} | C18H19FN2O4S | ['[12*]S(=O)(=O)c1cc(F)ccc1C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)ccc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
Cc1cc(F)ccc1NC(=O)c1ccc(C(N)=O)nc1 | {
"ESOL (logS)": -4.6088569999999995,
"LogP": 1.8803199999999998,
"Molecular Weight": 273.267,
"QED": 0.8949218264610259
} | C14H12FN3O2 | ['[16*]c1ccc(F)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1C', ['5', '16']], ['[6*]C(N)=O', '[14*]c1ccc([16*])cn1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
Cn1c(-c2ccc(F)c(NC(=N)N)c2)ccc1-c1ccc(F)c(N[N+](=N)N)c1 | {
"ESOL (logS)": -7.343138600000001,
"LogP": 3.1867400000000004,
"Molecular Weight": 385.40200000000004,
"QED": 0.10049958697297298
} | C18H19F2N8+ | ['[14*]c1ccc([14*])n1C', '[16*]c1ccc(F)c([16*])c1', '[5*]NC(=N)N', '[16*]c1ccc(F)c(N[N+](=N)N)c1'] | [['[5*]NC(=N)N', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[14*]c1ccc([14*])n1C', '[16*]c1ccc(F)c([16*])c1', ['14', '16']], ['[14*]c1ccc([14*])n1C', '[16*]c1ccc(F)c(N[N+](=N)N)c1', ['14', '16']]] |
CC(Nc1cccc(N2CCCC2=O)c1)c1nc(C(C)(C)C)no1 | {
"ESOL (logS)": -6.750389200000001,
"LogP": 3.6670000000000025,
"Molecular Weight": 328.416,
"QED": 0.927002322723735
} | C18H24N4O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O', '[14*]c1noc([14*])n1', '[8*]C(C)(C)C'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
COc1ccccc1CC(=O)N1CCCCC1c1nc(C)cs1 | {
"ESOL (logS)": -6.951353200000002,
"LogP": 3.756420000000003,
"Molecular Weight": 330.453,
"QED": 0.8571066476540043
} | C18H22N2O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', '[14*]c1nc(C)cs1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[5*]N1CCCCC1[13*]', '[14*]c1nc(C)cs1', ['13', '14']]] |
c1ccc(-n2cnnc2SCc2cccc3cccnc23)cc1 | {
"ESOL (logS)": -7.032025000000002,
"LogP": 4.107800000000003,
"Molecular Weight": 318.40500000000003,
"QED": 0.5312003890616015
} | C18H14N4S | ['[16*]c1ccccc1', '[9*]n1cnnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1cccc2cccnc12'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']], ['[9*]n1cnnc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CC1(c2ccccc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O | {
"ESOL (logS)": -7.3900538000000005,
"LogP": 1.5083799999999998,
"Molecular Weight": 433.5120000000002,
"QED": 0.6702154343213024
} | C24H27N5O3 | ['[10*]N1C(=O)NC([13*])(C)C1=O', '[16*]c1ccccc1', '[4*]CC(O)C[8*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1C#N'] | [['[4*]CC(O)C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1C#N', ['5', '16']], ['[4*]CC(O)C[8*]', '[10*]N1C(=O)NC([13*])(C)C1=O', ['8', '10']], ['[10*]N1C(=O)NC([13*])(C)C1=O', '[16*]c1ccccc1', ['13', '16']]] |
NS(=O)(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F | {
"ESOL (logS)": -3.6938736,
"LogP": 2.371600000000001,
"Molecular Weight": 293.18799999999993,
"QED": 0.8080453756397737
} | C8H5F6NO2S | ['[16*]c1ccc([16*])c(S(N)(=O)=O)c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(S(N)(=O)=O)c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(S(N)(=O)=O)c1', ['8', '16']]] |
Cc1ccc(C(=O)NC2C[C@@H](C)C[C@H](C)C2)c(NN)c1 | {
"ESOL (logS)": -5.1575808,
"LogP": 2.83512,
"Molecular Weight": 275.396,
"QED": 0.5867457020923565
} | C16H25N3O | ['[16*]c1ccc(C)cc1NN', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1C[C@@H](C)C[C@H](C)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1C[C@@H](C)C[C@H](C)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1NN', ['6', '16']]] |
Cc1ccc(S(=O)(=O)N2[C@H](c3cccc(Br)c3)CC=C(C(=O)O)[C@@H]2c2cccc(Br)c2)cc1 | {
"ESOL (logS)": -10.979242800000005,
"LogP": 6.408020000000005,
"Molecular Weight": 591.3210000000001,
"QED": 0.37257584705717106
} | C25H21Br2NO4S | ['[12*]S(=O)(=O)c1ccc(C)cc1', '[5*]N1[C@H]([13*])CC=C(C(=O)O)[C@@H]1[13*]', '[16*]c1cccc(Br)c1', '[16*]c1cccc(Br)c1'] | [['[5*]N1[C@H]([13*])CC=C(C(=O)O)[C@@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N1[C@H]([13*])CC=C(C(=O)O)[C@@H]1[13*]', '[16*]c1cccc(Br)c1', ['13', '16']], ['[5*]N1[C@H]([13*])CC=C(C(=O)O)[C@@H]1[13*]', '[16*]c1cccc(Br)c1', ['13', '16']]] |
CC(=O)c1ccc(NC(=O)c2ccnc(-n3cncn3)c2)cc1C | {
"ESOL (logS)": -5.858448600000001,
"LogP": 2.4256200000000003,
"Molecular Weight": 321.34000000000003,
"QED": 0.7453798023954682
} | C17H15N5O2 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[9*]n1cncn1', '[14*]c1cc([16*])ccn1', ['9', '14']]] |
Cc1ccc(C2=NN(C(N)=S)C(c3cccc4ccccc34)C2)cc1 | {
"ESOL (logS)": -6.125959800000002,
"LogP": 4.542920000000003,
"Molecular Weight": 345.4710000000001,
"QED": 0.6932544010939132
} | C21H19N3S | ['[13*]C1CC(c2ccc(C)cc2)=NN1C(N)=S', '[16*]c1cccc2ccccc12'] | [['[13*]C1CC(c2ccc(C)cc2)=NN1C(N)=S', '[16*]c1cccc2ccccc12', ['13', '16']]] |
CC(NC(=O)C(C)n1c(=O)oc2ccccc21)c1ccccc1F | {
"ESOL (logS)": -6.504086600000001,
"LogP": 3.1720000000000015,
"Molecular Weight": 328.343,
"QED": 0.7998917395088361
} | C18H17FN2O3 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[9*]n1c(=O)oc2ccccc21', '[16*]c1ccccc1F'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([8*])C', '[9*]n1c(=O)oc2ccccc21', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccccc1F', ['8', '16']]] |
O=C1CCC(C(=O)N(CCc2cccc(F)c2)C2CC2)N1 | {
"ESOL (logS)": -6.1739096,
"LogP": 1.6378,
"Molecular Weight": 290.3380000000001,
"QED": 0.8959494403234979
} | C16H19FN2O2 | ['[13*]C1CCC(=O)N1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[16*]c1cccc(F)c1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[13*]C1CCC(=O)N1', ['6', '13']], ['[4*]CC[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1ccc(C(=O)NCCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 | {
"ESOL (logS)": -9.605427400000002,
"LogP": 4.154020000000003,
"Molecular Weight": 381.3540000000001,
"QED": 0.42862439102439326
} | C18H18F3N3O3 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([N+](=O)[O-])c1', ['8', '16']]] |
COC(=O)c1ccc(N2CCCC2)c(NC(N)=O)c1 | {
"ESOL (logS)": -4.281761399999999,
"LogP": 1.564,
"Molecular Weight": 263.2969999999999,
"QED": 0.8104552862196415
} | C13H17N3O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CCCC1', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
Cc1cc(C(O)CCNC(=O)c2ccco2)c(C)o1 | {
"ESOL (logS)": -6.252468800000001,
"LogP": 2.3429400000000005,
"Molecular Weight": 263.293,
"QED": 0.8677780144317847
} | C14H17NO4 | ['[16*]c1cc(C)oc1C', '[4*]CCC([8*])O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]CCC([8*])O', '[16*]c1cc(C)oc1C', ['8', '16']]] |
CSc1nccc(NCCn2c(C)cc(C)nc2=O)n1 | {
"ESOL (logS)": -5.7535642,
"LogP": 1.48414,
"Molecular Weight": 291.38,
"QED": 0.6643660650501415
} | C13H17N5OS | ['[11*]SC', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1c(C)cc(C)nc1=O'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[9*]n1c(C)cc(C)nc1=O', ['8', '9']], ['[11*]SC', '[14*]c1ccnc([14*])n1', ['11', '14']]] |
COc1cc(CCC(=O)Nc2nnc(C)s2)cc(OC)c1OC | {
"ESOL (logS)": -8.123366800000001,
"LogP": 2.44362,
"Molecular Weight": 337.4010000000001,
"QED": 0.8354637050226981
} | C15H19N3O4S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1nnc(C)s1', '[3*]OC', '[3*]OC'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1cc([16*])... |
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](CN6CCN(C)CC6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O | {
"ESOL (logS)": -15.307609000000006,
"LogP": 5.533000000000006,
"Molecular Weight": 736.7450000000002,
"QED": 0.19762326856344245
} | C38H47Cl2N7O4 | ['[8*]C(C)CC', '[9*]n1cnn([9*])c1=O', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1COC([13*])([13*])O1', '[4*]C[8*]', '[5*]N1CCN(C)CC1', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(C)CC', '[9*]n1cnn([9*])c1=O', ['8', '9']], ['[4*]C[... |
CC(NC(C)c1ccc(C(C)(C)C)cc1)C(=O)N1CCOCC1 | {
"ESOL (logS)": -6.326118200000002,
"LogP": 2.8820000000000014,
"Molecular Weight": 318.4610000000002,
"QED": 0.9279603596568187
} | C19H30N2O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc([16*])cc1', '[8*]C(C)(C)C', '[5*]N1CCOCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COC(=O)NCCCC(=O)N[C@H]1CCCN(c2ccc(C)cc2)C1 | {
"ESOL (logS)": -7.347496999999999,
"LogP": 2.216219999999999,
"Molecular Weight": 333.4320000000001,
"QED": 0.7832585539169425
} | C18H27N3O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[5*]N1CCC[C@H]([15*])C1', '[16*]c1ccc(C)cc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC[C@H]([15*])C1', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC[C@H]([15*])C1', ['5', '15']]] |
Cc1sc(/C=C2\C(=O)ON=C2c2ccccc2)cc1Br | {
"ESOL (logS)": -5.8379878000000005,
"LogP": 4.163520000000002,
"Molecular Weight": 348.221,
"QED": 0.6037411168096702
} | C15H10BrNO2S | ['[7*]=Cc1cc(Br)c(C)s1', '[7*]=C1C(=O)ON=C1c1ccccc1'] | [['[7*]=Cc1cc(Br)c(C)s1', '[7*]=C1C(=O)ON=C1c1ccccc1', ['7', '7']]] |
CC(C)N(C)S(=O)(=O)NC1CCC(C)(C)c2ccccc21 | {
"ESOL (logS)": -6.400301600000001,
"LogP": 2.973700000000002,
"Molecular Weight": 310.463,
"QED": 0.929229255797702
} | C16H26N2O2S | ['[4*]C(C)C', '[5*]N(C)S(=O)(=O)NC1CCC(C)(C)c2ccccc21'] | [['[4*]C(C)C', '[5*]N(C)S(=O)(=O)NC1CCC(C)(C)c2ccccc21', ['4', '5']]] |
Cc1cc(=O)oc2cc(OCCn3ccnc3)ccc12 | {
"ESOL (logS)": -5.6432452,
"LogP": 2.37692,
"Molecular Weight": 270.288,
"QED": 0.6829004183317291
} | C15H14N2O3 | ['[16*]c1ccc2c(C)cc(=O)oc2c1', '[3*]O[3*]', '[4*]CC[8*]', '[9*]n1ccnc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(C)cc(=O)oc2c1', ['3', '16']], ['[4*]CC[8*]', '[9*]n1ccnc1', ['8', '9']]] |
NC(=O)C1Cc2ccccc2CN1C(=O)CCOc1ccccc1F | {
"ESOL (logS)": -6.679736,
"LogP": 2.0333999999999994,
"Molecular Weight": 342.37,
"QED": 0.9036009737073226
} | C19H19FN2O3 | ['[6*]C(N)=O', '[5*]N1Cc2ccccc2CC1[13*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC[4*]', '[5*]N1Cc2ccccc2CC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']], ['[6*]C(N)=O', '[5*]N1Cc2ccccc2CC1[13*]', ['6', '13']]] |
CC[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]21C=CC(=O)O1 | {
"ESOL (logS)": -5.246033600000003,
"LogP": 4.370100000000004,
"Molecular Weight": 340.4630000000001,
"QED": 0.6657907756484487
} | C22H28O3 | ['[8*]CC', '[15*][C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21C=CC(=O)O1'] | [['[8*]CC', '[15*][C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1CC[C@@]21C=CC(=O)O1', ['8', '15']]] |
CC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccccc4)c3c(=O)n12 | {
"ESOL (logS)": -9.107765600000004,
"LogP": 4.265800000000003,
"Molecular Weight": 571.0180000000001,
"QED": 0.30494661583555316
} | C28H19ClN6O4S | ['[6*]C(C)=O', '[9*]n1nc([14*])n2c(=O)c3c([16*])cc([14*])nc3nc12', '[16*]c1ccc(S(N)(=O)=O)cc1', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[6*]C(C)=O', '[9*]n1nc([14*])n2c(=O)c3c([16*])cc([14*])nc3nc12', ['6', '14']], ['[9*]n1nc([14*])n2c(=O)c3c([16*])cc([14*])nc3nc12', '[16*]c1ccc(S(N)(=O)=O)cc1', ['9', '16']], ['[9*]n1nc([14*])n2c(=O)c3c([16*])cc([14*])nc3nc12', '[16*]c1ccc(Cl)cc1', ['14', '16']], ['[9*]n1nc([14*])n2c(=O)c3c([16*])cc([14*])nc3nc12', ... |
O=C(Cc1nc(CO)cs1)Nc1ccccc1F | {
"ESOL (logS)": -5.2871324,
"LogP": 1.9556999999999998,
"Molecular Weight": 266.297,
"QED": 0.8888296947842877
} | C12H11FN2O2S | ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', '[8*]CO', '[5*]N[5*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]CO', '[14*]c1csc([14*])n1', ['8', '14']]] |
CCCCCC[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1C(=O)C=C[C@@H]1C)C(C)C)[C@@H](C)OC(C)=O | {
"ESOL (logS)": -19.341920800000004,
"LogP": 3.689900000000007,
"Molecular Weight": 717.9490000000002,
"QED": 0.12806377827168575
} | C38H63N5O8 | ['[1*]C(=O)[C@H](C)CCCCCC', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@H]([4*])C', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[10*]N1C(=O)C=C[C@@H]1C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](C)CCCCCC', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@H]([4*])C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[10*]N1C(... |
CCCCCCC(=O)N1C/C=C\C(c2ccc(OC)cc2)N(Cc2ccc(F)cc2)C(=O)C1 | {
"ESOL (logS)": -12.429924000000003,
"LogP": 5.273000000000005,
"Molecular Weight": 452.5700000000002,
"QED": 0.38455834856339544
} | C27H33FN2O3 | ['[1*]C(=O)CCCCCC', '[5*]N1C/C=C\\C([13*])N([10*])C(=O)C1', '[16*]c1ccc([16*])cc1', '[3*]OC', '[8*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CCCCCC', '[5*]N1C/C=C\\C([13*])N([10*])C(=O)C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[5*]N1C/C=C\\C([13*])N([10*])C(=O)C1', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[5*]N1C/C=C\\C([13*])N([10*])C(=O)C1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
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