smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccccc1CNc1nccn(-c2ccccc2)c1=O | {
"ESOL (logS)": -6.8471046000000015,
"LogP": 2.853200000000001,
"Molecular Weight": 307.35300000000007,
"QED": 0.7872784637596721
} | C18H17N3O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[9*]n1ccnc([14*])c1=O', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ccnc([14*])c1=O', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1ccnc([14*])c1=O', '[16*]c1ccccc1', ['9', '16']]] |
CC1=CC2=NC(=O)C(c3ccccc3)C(=O)N2C=C1 | {
"ESOL (logS)": -3.2790856,
"LogP": 2.0111,
"Molecular Weight": 252.27300000000002,
"QED": 0.7177712290601528
} | C15H12N2O2 | ['[15*]C1C(=O)N=C2C=C(C)C=CN2C1=O', '[16*]c1ccccc1'] | [['[15*]C1C(=O)N=C2C=C(C)C=CN2C1=O', '[16*]c1ccccc1', ['15', '16']]] |
Cc1ccc(N(C)CC(=O)N(C)CC(F)(F)F)c(C)c1 | {
"ESOL (logS)": -6.194554800000001,
"LogP": 2.760340000000001,
"Molecular Weight": 288.313,
"QED": 0.8502891180023159
} | C14H19F3N2O | ['[16*]c1ccc(C)cc1C', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[4*]CC(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc(C)cc1C', ['5', '16']]] |
CC(C)N(C)[C@@H]1CC[C@H](N2CC[C@H](NC(=O)c3cccc(C(F)(F)F)c3)C2=O)[C@H](CS(=O)(=O)C(C)C)C1 | {
"ESOL (logS)": -11.101325600000003,
"LogP": 3.7368000000000023,
"Molecular Weight": 545.668,
"QED": 0.5380711473791657
} | C26H38F3N3O4S | ['[4*]C(C)C', '[5*]N([5*])C', '[15*][C@@H]1CC[C@H]([15*])[C@H]([15*])C1', '[10*]N1CC[C@H]([15*])C1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[8*]CS(=O)(=O)C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[15*][C@@H]1CC[C@H]([15*])[C@H]([15*])C1', ['5', '15']], ['[5*]N[5*]', '[10*]N1CC[C@H]([15*])C1=O', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CS(=O)(=O)C(C)C', '[15*][C@@H]1CC[C@H]... |
Cc1ccc([C@@H]2C[C@H]3[C@@H](CN2S(=O)(=O)c2ccc(Cl)cc2)C(=O)C[C@@H](c2ccccc2)N3S(=O)(=O)c2ccc(C)cc2)cc1 | {
"ESOL (logS)": -12.059125000000005,
"LogP": 6.482340000000007,
"Molecular Weight": 649.2340000000002,
"QED": 0.2386304725993964
} | C34H33ClN2O5S2 | ['[16*]c1ccc(C)cc1', '[5*]N1C[C@H]2C(=O)C[C@@H]([13*])N([5*])[C@H]2C[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', '[16*]c1ccccc1', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[5*]N1C[C@H]2C(=O)C[C@@H]([13*])N([5*])[C@H]2C[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N1C[C@H]2C(=O)C[C@@H]([13*])N([5*])[C@H]2C[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[5*]N1C[C@H]2C(=O)C[C@@H]([13*])N([5*])[C@H]2C[C@H]1[13*]', '[16*]c1ccc(C)cc1', ['13', '16']], ['[5*]N1C[C... |
O=C(CSCC(F)(F)F)N[C@@H]1CCCCc2ccccc21 | {
"ESOL (logS)": -7.0051852000000014,
"LogP": 3.865800000000003,
"Molecular Weight": 317.376,
"QED": 0.8543416891853524
} | C15H18F3NOS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[4*]CC(F)(F)F', '[5*]N[C@@H]1CCCCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N[C@@H]1CCCCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]CC(F)(F)F', '[11*]S[11*]', ['4', '11']]] |
C#CCCCCO[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](N)[C@H]2O)[C@H](N)C[C@H](N)[C@H]1O[C@H]1O[C@H](CN)[C@@H](O)C[C@H]1N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F | {
"ESOL (logS)": -11.912167000000007,
"LogP": -1.301499999999998,
"Molecular Weight": 1117.760000000001,
"QED": 0.06493278404173176
} | C34H50F15N5O19 | ['[4*]CCCCC#C', '[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*])[C@H](N)C[C@H](N)[C@H]1[15*]', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](N)[C@H]1O', '[8*]CO', '[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C[C@H]1N', '[8*]CN', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[3*]O[3*]', '[4*]CCCCC#C', ['3', '4']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@H](N)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@H]([13*])[C@@H](O)C[C@H]1N', ['3', '13']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*])[C@H](N)C[C@H](N)[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[15*][C@@H]1[C@@H]([15*]... |
COCCc1ccc(OS(=O)(=O)c2ccccc2F)cc1 | {
"ESOL (logS)": -7.6929942,
"LogP": 2.782300000000001,
"Molecular Weight": 310.346,
"QED": 0.7699425926834846
} | C15H15FO4S | ['[3*]OC', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[3*]OS(=O)(=O)c1ccccc1F'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[3*]OS(=O)(=O)c1ccccc1F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCc1ccccc1NC(=O)c1ccnc(OC2CCC2)c1 | {
"ESOL (logS)": -7.524882000000002,
"LogP": 3.827600000000003,
"Molecular Weight": 296.37000000000006,
"QED": 0.9120113299756846
} | C18H20N2O2 | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
COc1ccc(-c2cncc(Cl)c2)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21 | {
"ESOL (logS)": -9.678651600000002,
"LogP": 4.5035000000000025,
"Molecular Weight": 508.9430000000002,
"QED": 0.35855864877554117
} | C24H17ClN4O5S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1cncc(Cl)c1', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', '[5*]N[5*]', '[14*]c1ccon1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccon1', ['5', '14']], ['[9*]n1c(=O)ccc2cc(S([12*])(=O)=O)ccc21', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1cncc(Cl)c1', ['16', '... |
Clc1ccc(OCc2ccccc2Cl)c(CNn2cnnc2)c1 | {
"ESOL (logS)": -8.510958200000001,
"LogP": 3.9076000000000013,
"Molecular Weight": 349.221,
"QED": 0.7332050388861721
} | C16H14Cl2N4O | ['[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[8*]CNn1cnnc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[8*]CNn1cnnc1', '[16*]c1ccc(Cl)cc1[16*]', ['8', '16']]] |
COc1ccc(-c2nnc3n(C)c4ccc(N)cc4n23)cc1OC | {
"ESOL (logS)": -5.1038692,
"LogP": 2.4874,
"Molecular Weight": 323.35600000000005,
"QED": 0.5859758205456991
} | C17H17N5O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1nnc2n(C)c3ccc(N)cc3n12', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[14*]c1nnc2n(C)c3ccc(N)cc3n12', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
CC[C@H](C)[C@@H](CO)NS(=O)(=O)c1cc(Cl)c(Cl)s1 | {
"ESOL (logS)": -7.6704248,
"LogP": 2.7402000000000006,
"Molecular Weight": 332.274,
"QED": 0.8417218559269466
} | C10H15Cl2NO3S2 | ['[4*][C@H](CO)[C@@H](C)CC', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Cl)c(Cl)s1'] | [['[4*][C@H](CO)[C@@H](C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Cl)c(Cl)s1', ['5', '12']]] |
NNC(=O)c1ccncc1N | {
"ESOL (logS)": -0.5997723999999993,
"LogP": -0.7327000000000006,
"Molecular Weight": 152.15699999999998,
"QED": 0.2806367835799235
} | C6H8N4O | ['[6*]C(=O)NN', '[16*]c1ccncc1N'] | [['[6*]C(=O)NN', '[16*]c1ccncc1N', ['6', '16']]] |
COc1cccc(C(N)c2nc(-c3cccc(C)c3)n[nH]2)c1 | {
"ESOL (logS)": -6.0162162,
"LogP": 2.8368200000000003,
"Molecular Weight": 294.358,
"QED": 0.7754140189486975
} | C17H18N4O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C([8*])N', '[14*]c1n[nH]c([14*])n1', '[16*]c1cccc(C)c1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C([8*])N', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[8*]C([8*])N', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1cccc(C)c1', ['14', '16']]] |
COc1ccccc1NC(=O)Cc1c2cccccc-2[nH]c1=O | {
"ESOL (logS)": -6.0634744000000005,
"LogP": 2.6695,
"Molecular Weight": 308.33700000000005,
"QED": 0.7781606404216274
} | C18H16N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1c2cccccc-2[nH]c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1c2cccccc-2[nH]c1=O', ['8', '16']]] |
COc1ncccc1CNC(=O)CC(c1ccccc1)C(F)(F)F | {
"ESOL (logS)": -8.2824778,
"LogP": 3.4426000000000014,
"Molecular Weight": 338.32899999999995,
"QED": 0.8777213551165491
} | C17H17F3N2O2 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC([8*])C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C(=O)CC([8*])C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[1*]C(=O)CC([8*])C(F)(F)F', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccccc1NC(=O)N(Cc1ccco1)C1CCOCC1 | {
"ESOL (logS)": -8.536930200000002,
"LogP": 3.8914000000000026,
"Molecular Weight": 344.4110000000002,
"QED": 0.8633078276832094
} | C19H24N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[15*]C1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CCOCC1', ['5',... |
CN(C(=O)N(C)[C@@H]1COc2nc([N+](=O)[O-])cn2C1)c1ccc(OC(F)(F)F)cc1 | {
"ESOL (logS)": -6.5756666,
"LogP": 2.639100000000001,
"Molecular Weight": 415.32800000000003,
"QED": 0.5619259086732236
} | C16H16F3N5O5 | ['[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N([5*])C', '[15*][C@@H]1COc2nc([N+](=O)[O-])cn2C1', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])C', '[15*][C@@H]1COc2nc([N+](=O)[O-])cn2C1', ['5', '15']]] |
C/C(=N\Nc1c(F)c(F)c(Br)c(F)c1F)c1ccncc1 | {
"ESOL (logS)": -6.710226800000001,
"LogP": 4.236600000000002,
"Molecular Weight": 362.124,
"QED": 0.29169188023578463
} | C13H8BrF4N3 | ['C/C(=N\\Nc1c(F)c(F)c(Br)c(F)c1F)c1ccncc1'] | [] |
Cc1nc2c(c(=O)n1C)CCN(C(=O)C(C)NS(C)(=O)=O)CC2 | {
"ESOL (logS)": -3.0617908000000016,
"LogP": -1.0463799999999972,
"Molecular Weight": 342.4210000000001,
"QED": 0.7555112052594174
} | C14H22N4O4S | ['[5*]N1CCc2nc(C)n(C)c(=O)c2CC1', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCc2nc(C)n(C)c(=O)c2CC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']]] |
NC[C@@H]1O[C@H](O[C@@H]2[C@H](N)C[C@H](N)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -0.9743366000000009,
"LogP": -7.2913999999999985,
"Molecular Weight": 484.5030000000001,
"QED": 0.16685365193348575
} | C18H36N4O11 | ['[8*]CN', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@@H]1O', '[3*]O[3*]', '[15*][C@H]1[C@H](O)[C@H]([15*])[C@@H](N)C[C@H]1N', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](N)[C@@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](N)[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1[C@H](O)[C@H]([15*])[C@@H](N)C[C@H]1N', ['3', '15']], ['[3*]O[3*]', '[15*][C@H]1[C@H](O)[C@H]([15*])[C@@H](N)C[C@H]1N', ['3', '15... |
Cc1ccc(C)c(C(=O)N2CCCN(c3ncccc3C#N)CC2)c1 | {
"ESOL (logS)": -4.970673200000002,
"LogP": 2.922620000000001,
"Molecular Weight": 334.4230000000001,
"QED": 0.8471036623310835
} | C20H22N4O | ['[16*]c1cc(C)ccc1C', '[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', '[14*]c1ncccc1C#N'] | [['[1*]C([6*])=O', '[5*]N1CCCN([5*])CC1', ['1', '5']], ['[5*]N1CCCN([5*])CC1', '[14*]c1ncccc1C#N', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']]] |
OC1CCCc2c(OCc3noc(-c4ccco4)n3)cccc21 | {
"ESOL (logS)": -6.339744000000001,
"LogP": 3.2783000000000015,
"Molecular Weight": 312.32500000000005,
"QED": 0.7959008466262115
} | C17H16N2O4 | ['[16*]c1cccc2c1CCCC2O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccco1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc2c1CCCC2O', ['3', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
COc1ccc([C@@H]2Nn3c(C)nnc3S[C@@H]2C(=O)Nc2ccc(Cl)cc2)cc1 | {
"ESOL (logS)": -7.081798800000002,
"LogP": 3.646320000000002,
"Molecular Weight": 415.90600000000006,
"QED": 0.676595349968458
} | C19H18ClN5O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[13*][C@@H]1Nn2c(C)nnc2S[C@@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[13*][C@@H]1Nn2c(C)nnc2S[C@@H]1[13*]', ['6', '13']], ['[13*][C@@H]1Nn2c(C)nnc2S[C@@H]1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CCS(=O)(=O)NCc1ccnc(Oc2ccccc2)c1 | {
"ESOL (logS)": -7.219948,
"LogP": 2.3132,
"Molecular Weight": 292.36,
"QED": 0.8868241510365803
} | C14H16N2O3S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
CCOc1nc(N2CCOC(CC)C2)ccc1N | {
"ESOL (logS)": -5.019197,
"LogP": 1.6777,
"Molecular Weight": 251.32999999999998,
"QED": 0.8818269140000348
} | C13H21N3O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccc(N)c([14*])n1', '[5*]N1CCOC([13*])C1', '[8*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(N)c([14*])n1', ['3', '14']], ['[5*]N1CCOC([13*])C1', '[14*]c1ccc(N)c([14*])n1', ['5', '14']], ['[8*]CC', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
CC(Cn1cnnc1)NC(=O)NCc1ccccc1OC1CCCC1 | {
"ESOL (logS)": -8.2543342,
"LogP": 2.4874,
"Molecular Weight": 343.4310000000002,
"QED": 0.8091975841338016
} | C18H25N5O2 | ['[4*]C(C)C[8*]', '[9*]n1cnnc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C[8*]', '[9*]n1cnnc1', ['8', '9']], ['[4*]C... |
CCN(CC(=O)NC(C)C)C(=O)c1n[nH]c2ccc(C)cc12 | {
"ESOL (logS)": -6.2552962,
"LogP": 1.8580199999999993,
"Molecular Weight": 302.37800000000004,
"QED": 0.8846067327965638
} | C16H22N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C', '[1*]C([6*])=O', '[14*]c1n[nH]c2ccc(C)cc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2ccc(C)cc12', ['6', '14']]] |
O=C(NCc1ccccc1)O[C@H]1CO[C@@H]2C(=O)CO[C@H]12 | {
"ESOL (logS)": -3.7914141999999993,
"LogP": 0.6480999999999999,
"Molecular Weight": 277.27599999999995,
"QED": 0.8777054810135471
} | C14H15NO5 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[15*][C@H]1CO[C@@H]2C(=O)CO[C@@H]21'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@H]1CO[C@@H]2C(=O)CO[C@@H]21', ['3', '15']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCC(=O)Nc1ccnc(Sc2c(OC)nc(N3CCN(C)CC3)nc2OC)n1 | {
"ESOL (logS)": -7.862207200000001,
"LogP": 1.5352999999999999,
"Molecular Weight": 419.51100000000025,
"QED": 0.6642658015706939
} | C18H25N7O3S | ['[1*]C(=O)CC', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[11*]S[11*]', '[14*]c1nc([14*])c([16*])c([14*])n1', '[3*]OC', '[5*]N1CCN(C)CC1', '[3*]OC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc([14*])c([16*])c([14*])n1', ['3', '14']], ['[3*]OC', '[14*]c1nc([14*])c([16*])c([14*])n1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N1CCN(C)CC1', '[14*]c1nc([14*])c([16*])c([14*])n1', ['5', '14']], ['[11*]S[11*]', '[14*]c1ccn... |
CC(=O)Nc1ccnn1C1CCN(C(=O)Cc2ccc(F)cc2)CC1 | {
"ESOL (logS)": -6.1089020000000005,
"LogP": 2.3868,
"Molecular Weight": 344.39000000000004,
"QED": 0.9259643577386955
} | C18H21FN4O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[9*]n1nccc1[14*]', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
CCCc1cc(=O)n2c(n1)SC[C@@H]2CC(=O)N1CCC(C(N)=O)CC1 | {
"ESOL (logS)": -5.940378200000001,
"LogP": 0.9565999999999998,
"Molecular Weight": 364.4710000000002,
"QED": 0.7847633796162377
} | C17H24N4O3S | ['[8*]CCC', '[1*]C(=O)C[C@H]1CSc2nc([14*])cc(=O)n21', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C(=O)C[C@H]1CSc2nc([14*])cc(=O)n21', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]CCC', '[1*]C(=O)C[C@H]1CSc2nc([14*])cc(=O)n21', ['8', '14']]] |
c1ccc(Cc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1 | {
"ESOL (logS)": -10.756472200000003,
"LogP": 4.496700000000003,
"Molecular Weight": 423.4760000000001,
"QED": 0.395586601920703
} | C25H21N5O2 | ['[16*]c1ccccc1[16*]', '[8*]C[8*]', '[14*]c1nn[nH]n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc2ccccc2n1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[14*]c1nn[nH]n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc2ccccc2n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', [... |
Cc1csc(SCc2c(C(=O)N(C)C)oc3ccccc23)n1 | {
"ESOL (logS)": -7.172036600000002,
"LogP": 4.191820000000003,
"Molecular Weight": 332.45,
"QED": 0.672093803610209
} | C16H16N2O2S2 | ['[14*]c1nc(C)cs1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1oc2ccccc2c1[16*]', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1oc2ccccc2c1[16*]', ['6', '14']], ['[4*]C[8*]', '[14*]c1oc2ccccc2c1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc(C)cs1', ['11', '14']]] |
NC(c1ccc(Cl)c(Cl)c1)C(F)(F)C(F)(F)F | {
"ESOL (logS)": -5.651313999999999,
"LogP": 4.1908,
"Molecular Weight": 294.04999999999995,
"QED": 0.8130925103744482
} | C9H6Cl2F5N | ['[8*]C(N)C(F)(F)C(F)(F)F', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[8*]C(N)C(F)(F)C(F)(F)F', '[16*]c1ccc(Cl)c(Cl)c1', ['8', '16']]] |
CCN/C(C)=N/c1ccc2c(c1)C(=O)c1ccc(/N=C(\C)NCC)cc1C2=O | {
"ESOL (logS)": -7.119956000000002,
"LogP": 3.780800000000003,
"Molecular Weight": 376.46000000000015,
"QED": 0.536143623518406
} | C22H24N4O2 | ['[4*]CC', '[5*]N/C(C)=N/c1ccc2c(c1)C(=O)c1ccc(/N=C(\\C)N[5*])cc1C2=O', '[4*]CC'] | [['[4*]CC', '[5*]N/C(C)=N/c1ccc2c(c1)C(=O)c1ccc(/N=C(\\C)N[5*])cc1C2=O', ['4', '5']], ['[4*]CC', '[5*]N/C(C)=N/c1ccc2c(c1)C(=O)c1ccc(/N=C(\\C)N[5*])cc1C2=O', ['4', '5']]] |
Cc1ccccc1N1CCN(C(=O)Cc2cccs2)CC1 | {
"ESOL (logS)": -5.581774000000001,
"LogP": 2.947820000000002,
"Molecular Weight": 300.4270000000001,
"QED": 0.8699009081762253
} | C17H20N2OS | ['[16*]c1ccccc1C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CCCOc1ccc2cc(C(=O)N(CC)CCO)c(=O)oc2c1 | {
"ESOL (logS)": -7.8868194,
"LogP": 2.0362,
"Molecular Weight": 319.357,
"QED": 0.7899883222471776
} | C17H21NO5 | ['[4*]CCC', '[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCO'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2cc([16*])c(=O)oc2c1', ['6', '16']]] |
COc1cccc(C2CCCN2S(=O)(=O)Cc2ccon2)c1 | {
"ESOL (logS)": -6.689356200000001,
"LogP": 2.3501000000000003,
"Molecular Weight": 322.38599999999997,
"QED": 0.8446697290653951
} | C15H18N2O4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCCC1[13*]', '[8*]CS([12*])(=O)=O', '[14*]c1ccon1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1CCCC1[13*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[14*]c1ccon1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1cccc([16*])c1', ['13', '16']]] |
CC1CCC(NS(=O)(=O)CC(=O)NCC(F)(F)F)CC1 | {
"ESOL (logS)": -5.9040289999999995,
"LogP": 1.1629999999999996,
"Molecular Weight": 316.345,
"QED": 0.7991422118585337
} | C11H19F3N2O3S | ['[15*]C1CCC(C)CC1', '[5*]N[5*]', '[1*]C(=O)CS([12*])(=O)=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C(=O)CS([12*])(=O)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[1*]C(=O)CS([12*])(=O)=O', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']]] |
Oc1cc(-c2nc(Nc3ccc4c(c3)OCO4)c3ccccc3n2)cc(O)c1O | {
"ESOL (logS)": -6.1301924,
"LogP": 3.8859000000000026,
"Molecular Weight": 389.3670000000001,
"QED": 0.39006716019832366
} | C21H15N3O5 | ['[16*]c1cc(O)c(O)c(O)c1', '[14*]c1nc([14*])c2ccccc2n1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[14*]c1nc([14*])c2ccccc2n1', '[16*]c1cc(O)c(O)c(O)c1', ['14', '16']]] |
O=C([O-])c1ccc2nc(C3CCCCC3)[nH]c2c1 | {
"ESOL (logS)": -3.8080562,
"LogP": 1.9740999999999997,
"Molecular Weight": 243.28599999999994,
"QED": 0.876329385257823
} | C14H15N2O2- | ['[6*]C(=O)[O-]', '[14*]c1nc2ccc([16*])cc2[nH]1', '[15*]C1CCCCC1'] | [['[6*]C(=O)[O-]', '[14*]c1nc2ccc([16*])cc2[nH]1', ['6', '16']], ['[14*]c1nc2ccc([16*])cc2[nH]1', '[15*]C1CCCCC1', ['14', '15']]] |
Nn1c(COc2ccc(Cl)cc2)nn2c(=O)c3ccccc3nc12 | {
"ESOL (logS)": -4.9048516,
"LogP": 1.9903999999999997,
"Molecular Weight": 341.75800000000004,
"QED": 0.5757066478948957
} | C16H12ClN5O2 | ['[14*]c1nn2c(=O)c3ccccc3nc2n1N', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nn2c(=O)c3ccccc3nc2n1N', ['8', '14']]] |
Cc1ccc(-n2c(Sc3nnc(N)s3)nc3ccc(C)cc3c2=O)cc1 | {
"ESOL (logS)": -6.0913004000000015,
"LogP": 3.587440000000001,
"Molecular Weight": 381.48600000000016,
"QED": 0.545878635172409
} | C18H15N5OS2 | ['[16*]c1ccc(C)cc1', '[9*]n1c([14*])nc2ccc(C)cc2c1=O', '[11*]S[11*]', '[14*]c1nnc(N)s1'] | [['[9*]n1c([14*])nc2ccc(C)cc2c1=O', '[16*]c1ccc(C)cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccc(C)cc2c1=O', ['11', '14']], ['[11*]S[11*]', '[14*]c1nnc(N)s1', ['11', '14']]] |
O=C(NCCCn1cccn1)NCc1ccccn1 | {
"ESOL (logS)": -6.2273286,
"LogP": 1.1675999999999997,
"Molecular Weight": 259.31300000000005,
"QED": 0.7648156933532078
} | C13H17N5O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CN(C(=O)NC1CC(=O)N(c2cccc(F)c2)C1)c1ccccc1 | {
"ESOL (logS)": -5.641135800000001,
"LogP": 2.777000000000001,
"Molecular Weight": 327.359,
"QED": 0.9423348666614607
} | C18H18FN3O2 | ['[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[16*]c1cccc(F)c1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1cccc(F)c1', ['10', '16']]] |
Cn1cc(-c2cc3c(-c4cccc(N5C[C@@H](N)C[C@@H](F)C5)n4)n[nH]c3cn2)cn1 | {
"ESOL (logS)": -5.3455574,
"LogP": 2.2958999999999996,
"Molecular Weight": 392.44200000000006,
"QED": 0.5547367444327235
} | C20H21FN8 | ['[16*]c1cnn(C)c1', '[14*]c1cc2c([14*])n[nH]c2cn1', '[14*]c1cccc([14*])n1', '[5*]N1C[C@@H](N)C[C@@H](F)C1'] | [['[5*]N1C[C@@H](N)C[C@@H](F)C1', '[14*]c1cccc([14*])n1', ['5', '14']], ['[14*]c1cc2c([14*])n[nH]c2cn1', '[14*]c1cccc([14*])n1', ['14', '14']], ['[14*]c1cc2c([14*])n[nH]c2cn1', '[16*]c1cnn(C)c1', ['14', '16']]] |
COc1cccc(-c2c(C3CCCC3)c3ccc(C(=O)NC4(C(=O)Nc5ccc(/C=C/C(=O)O)cc5)CCC4)cc3n2C)n1 | {
"ESOL (logS)": -13.546880200000004,
"LogP": 6.295500000000005,
"Molecular Weight": 592.696,
"QED": 0.1962844032791647
} | C35H36N4O5 | ['[3*]OC', '[14*]c1cccc([14*])n1', '[14*]c1c([16*])c2ccc([16*])cc2n1C', '[15*]C1CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cccc([14*])n1', ['3', '14']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[1*]C([6*])=O', '[14*]c1... |
O=c1c(Cl)c(NCC2CCOC2)cnn1-c1ccc(F)cc1F | {
"ESOL (logS)": -6.168694,
"LogP": 2.6125000000000007,
"Molecular Weight": 341.745,
"QED": 0.9284724146248369
} | C15H14ClF2N3O2 | ['[9*]n1ncc([16*])c(Cl)c1=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCOC1', '[16*]c1ccc(F)cc1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc([16*])c(Cl)c1=O', ['5', '16']], ['[4*]C[8*]', '[15*]C1CCOC1', ['8', '15']], ['[9*]n1ncc([16*])c(Cl)c1=O', '[16*]c1ccc(F)cc1F', ['9', '16']]] |
CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C[C@@H](O)[C@]3(C)CC[C@@H]12 | {
"ESOL (logS)": -3.171688800000002,
"LogP": 2.7279800000000014,
"Molecular Weight": 313.3970000000001,
"QED": 0.7455990347483556
} | C19H23NO3 | ['CC1(C)C(=O)C(C#N)=C[C@]2(C)C3=CC(=O)C[C@@H](O)[C@]3(C)CC[C@@H]12'] | [] |
CC(=O)N1CCN(c2ccccc2NC(=O)COc2ccc(Br)cc2)CC1 | {
"ESOL (logS)": -7.865484600000003,
"LogP": 3.135100000000002,
"Molecular Weight": 432.31800000000015,
"QED": 0.7890295327845465
} | C20H22BrN3O3 | ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(Br)cc1'] | [['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Br)cc1', ['3', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CC(C)(C)c1ccc(S(=O)(=O)Oc2ccc(C[C@@H](NC(=O)C(=O)O)C(=O)O)cc2)cc1 | {
"ESOL (logS)": -8.4402112,
"LogP": 1.9482999999999997,
"Molecular Weight": 449.4810000000001,
"QED": 0.4291973877644173
} | C21H23NO8S | ['[8*]C(C)(C)C', '[3*]OS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[4*][C@H](C[8*])C(=O)O', '[5*]N[5*]', '[1*]C(=O)C(=O)O'] | [['[1*]C(=O)C(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]OS(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)(C)C', '[3*]OS(=O)(=O)c1ccc([16*])cc1', ['8', '16']], ['[4*][C@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COC1CCN(C(=O)C2CCC(=O)N(CCc3cccc(F)c3)C2)CC1 | {
"ESOL (logS)": -7.003005000000002,
"LogP": 2.2442,
"Molecular Weight": 362.4450000000001,
"QED": 0.8072290374533482
} | C20H27FN2O3 | ['[3*]OC', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[10*]N1CC([15*])CCC1=O', '[8*]CC[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]OC', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CCC1=O', ['6', '15']], ['[8*]CC[8*]', '[10*]N1CC([15*])CCC1=O', ['8', '10']], ['[8*]CC[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1ccc(CNC(=O)CCN2CCN(c3ccccn3)CC2)n1C | {
"ESOL (logS)": -6.9819683999999995,
"LogP": 1.5570199999999998,
"Molecular Weight": 341.4590000000001,
"QED": 0.8662833351230061
} | C19H27N5O | ['[14*]c1ccc(C)n1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccc(C)n1C', ['8', '14']]] |
Cc1c(CO)nnn1-c1cccc(Br)c1 | {
"ESOL (logS)": -3.8055344000000004,
"LogP": 1.83052,
"Molecular Weight": 268.11400000000003,
"QED": 0.903542215832784
} | C10H10BrN3O | ['[9*]n1nnc([14*])c1C', '[8*]CO', '[16*]c1cccc(Br)c1'] | [['[8*]CO', '[9*]n1nnc([14*])c1C', ['8', '14']], ['[9*]n1nnc([14*])c1C', '[16*]c1cccc(Br)c1', ['9', '16']]] |
CCOC(=O)c1c(C(F)(F)F)nc(C#N)nc1C(F)(F)F | {
"ESOL (logS)": -4.5459988,
"LogP": 2.5625800000000005,
"Molecular Weight": 313.1569999999999,
"QED": 0.6193539058338149
} | C10H5F6N3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(C#N)nc([14*])c1[16*]', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc(C#N)nc([14*])c1[16*]', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1nc(C#N)nc([14*])c1[16*]', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1nc(C#N)nc([14*])c1[16*]', ['8', '14']]] |
CCOc1ccc(COC(=O)C2CCCN2)cc1C | {
"ESOL (logS)": -6.221709,
"LogP": 2.1889199999999995,
"Molecular Weight": 263.337,
"QED": 0.8272487933536167
} | C15H21NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[13*]C1CCCN1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[1*]C([6*])=O', '[13*]C1CCCN1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])c(C)c1', ['8', '16']]] |
[O-][n+]1c2ccc(C3OCCO3)cc2[n+]([O-])c2ccc(O)cc21 | {
"ESOL (logS)": -2.6824780000000006,
"LogP": 1.0108000000000004,
"Molecular Weight": 300.27000000000004,
"QED": 0.4111623715578445
} | C15H12N2O5 | ['[16*]c1ccc2c(c1)[n+]([O-])c1ccc(O)cc1[n+]2[O-]', '[13*]C1OCCO1'] | [['[13*]C1OCCO1', '[16*]c1ccc2c(c1)[n+]([O-])c1ccc(O)cc1[n+]2[O-]', ['13', '16']]] |
COC(=O)CCN(C(=O)Cc1cn2cccc(C)c2n1)C(C)C | {
"ESOL (logS)": -7.168563399999999,
"LogP": 1.985319999999999,
"Molecular Weight": 317.38900000000007,
"QED": 0.7643698583734378
} | C17H23N3O3 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', '[1*]C(=O)C[8*]', '[14*]c1cn2cccc(C)c2n1', '[4*]C(C)C'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1cn2cccc(C)c2n1', ['8', '14']]] |
CC(=O)OCCCNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C | {
"ESOL (logS)": -4.2858558,
"LogP": -0.674599999999999,
"Molecular Weight": 295.29900000000004,
"QED": 0.5585701298755159
} | C12H17N5O4 | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1nc2c([nH]1)c(=O)n(C)c(=O)n2C'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c([nH]1)c(=O)n(C)c(=O)n2C', ['5', '14']]] |
Cc1cc(C)cc(NC(=O)c2nnc3ccc(C)nn23)c1 | {
"ESOL (logS)": -4.1183496,
"LogP": 2.3018599999999996,
"Molecular Weight": 281.319,
"QED": 0.781989886679845
} | C15H15N5O | ['[16*]c1cc(C)cc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nnc2ccc(C)nn12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nnc2ccc(C)nn12', ['6', '14']]] |
O=C(NCCN1CCCC1)c1cc2c3ccccc3[nH]c2c2c1[nH]c1ccccc12 | {
"ESOL (logS)": -7.940418800000002,
"LogP": 4.781200000000004,
"Molecular Weight": 396.49400000000014,
"QED": 0.4092722322826347
} | C25H24N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCCC1', '[16*]c1cc2c3ccccc3[nH]c2c2c1[nH]c1ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2c3ccccc3[nH]c2c2c1[nH]c1ccccc12', ['6', '16']]] |
CC#Cc1cn(C2CC(O)C(OP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O | {
"ESOL (logS)": -6.229446600000001,
"LogP": -1.1428000000000003,
"Molecular Weight": 492.1630000000002,
"QED": 0.19461404494655532
} | C11H15N2O14P3 | ['[9*]n1cc(C#CC)c(=O)[nH]c1=O', '[13*]C1CC(O)C([13*])O1', '[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O'] | [['[3*]OP(=O)(O)OP(=O)(O)OP(=O)(O)O', '[13*]C1CC(O)C([13*])O1', ['3', '13']], ['[9*]n1cc(C#CC)c(=O)[nH]c1=O', '[13*]C1CC(O)C([13*])O1', ['9', '13']]] |
CC(CCC(=O)[O-])(c1ccc(OCc2ccc3ccccc3n2)cc1)c1ccc(OCc2nc3ccccc3s2)cc1.[Na+] | {
"ESOL (logS)": -13.638278800000004,
"LogP": 3.8426000000000027,
"Molecular Weight": 596.6840000000002,
"QED": 0.21152496350042493
} | C35H29N2NaO4S | ['[8*]C([8*])(C)CCC(=O)[O-]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc2ccccc2n1', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2s1', '[Na+]'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1ccc2ccccc2n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']], ['[8*]C([8*])(C)CCC(=O)[O-]', '[16... |
COc1ccc(S(=O)(=O)N/N=C/c2ccc(OCCN3CCOCC3)c(OC)c2)cc1 | {
"ESOL (logS)": -10.521215800000004,
"LogP": 1.7271999999999998,
"Molecular Weight": 449.5290000000004,
"QED": 0.43563666120830646
} | C21H27N3O6S | ['[3*]OC', '[16*]c1ccc(S(=O)(=O)N/N=C/c2ccc([16*])c([16*])c2)cc1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(S(=O)(=O)N/N=C/c2ccc([16*])c([16*])c2)cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(S(=O)(=O)N/N=C/c2ccc([16*])c([16*])c2)cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc(S(=O)(=O)N/N=C/c2ccc([16*])c([16*])c2)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCOCC1', [... |
CC(=O)N[C@H]1[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O)[C@H](NC(C)=O)[C@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -2.4382506000000053,
"LogP": -5.1095999999999915,
"Molecular Weight": 424.4030000000001,
"QED": 0.2022089549401541
} | C16H28N2O11 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[13*][C@H]1O[C@@H](O)[C@H]([15*])[C@@H](O)[C@@H]1[15*]', '[8*]CO', '[5*]N[5*]', '[1*]C(C)=O', '[8*]CO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1O[C@@H](O)[C@H]([15*])[C@@H](O)[C@@H]1[15*]', ['3', '15']], ['[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H](O)[C@H]1[15*]... |
CCC(C)CSc1nnc(NCC2CCCO2)s1 | {
"ESOL (logS)": -8.3985508,
"LogP": 3.2672000000000017,
"Molecular Weight": 287.45399999999995,
"QED": 0.7799398172580175
} | C12H21N3OS2 | ['[4*]CC(C)CC', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)CC', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
Cc1cccc(NCc2nc(-c3cc4cnccc4s3)c(-c3cccc(C)n3)[nH]2)c1 | {
"ESOL (logS)": -9.395235000000003,
"LogP": 5.977340000000003,
"Molecular Weight": 411.5340000000001,
"QED": 0.3734282039454514
} | C24H21N5S | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc([14*])c([14*])[nH]1', '[14*]c1cc2cnccc2s1', '[14*]c1cccc(C)n1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])c([14*])[nH]1', ['8', '14']], ['[14*]c1nc([14*])c([14*])[nH]1', '[14*]c1cc2cnccc2s1', ['14', '14']], ['[14*]c1nc([14*])c([14*])[nH]1', '[14*]c1cccc(C)n1', ['14', '14']]] |
COc1ccc(C(NC(=O)NCc2ccnc(OC)c2)C(C)C)cc1 | {
"ESOL (logS)": -8.8292864,
"LogP": 3.295300000000002,
"Molecular Weight": 343.4270000000001,
"QED": 0.8090024111570531
} | C19H25N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(C)C', '[16*]c1ccc([16*])cc1', [... |
O=C(OCCN1CCCC1=O)c1cc(C(F)(F)F)ccc1F | {
"ESOL (logS)": -6.234305800000001,
"LogP": 2.6237000000000013,
"Molecular Weight": 319.254,
"QED": 0.6329969402219046
} | C14H13F4NO3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC[8*]', '[10*]N1CCCC1=O', '[16*]c1ccc(F)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[4*]CC[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]] |
O=C(NCc1nc2ccccc2s1)N1CCOCC1C1CC1 | {
"ESOL (logS)": -5.346487800000001,
"LogP": 2.6167000000000007,
"Molecular Weight": 317.4140000000001,
"QED": 0.946578246516503
} | C16H19N3O2S | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nc2ccccc2s1', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccccc2s1', ['8', '14']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
NCCNC(=O)c1ccc(-c2cnc3[nH]cc(-c4ccc(C(N)=O)cc4)c3c2)cc1 | {
"ESOL (logS)": -7.9197238,
"LogP": 2.6843000000000004,
"Molecular Weight": 399.4540000000001,
"QED": 0.39741536598247734
} | C23H21N5O2 | ['[4*]CCN', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[16*]c1cnc2[nH]cc([16*])c2c1', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCN', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1cnc2[nH]cc([16*])c2c1', ['16', '16']], ['[16*]c1cnc2[nH]cc([16*])c2c1', '[16*]c1ccc([16*])cc1',... |
Cc1nn(C)c2nc(N3CCN(Cc4cccc(O)c4)CC3)sc12 | {
"ESOL (logS)": -5.1520198,
"LogP": 2.36602,
"Molecular Weight": 343.4560000000001,
"QED": 0.7911335858767936
} | C17H21N5OS | ['[14*]c1nc2c(s1)c(C)nn2C', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc(O)c1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2c(s1)c(C)nn2C', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
COc1cc(SC)ccc1C(=O)NC(C)C | {
"ESOL (logS)": -5.629747,
"LogP": 2.555300000000001,
"Molecular Weight": 239.34,
"QED": 0.8206087884792865
} | C12H17NO2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[11*]SC', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[11*]SC', '[16*]c1ccc([16*])c([16*])c1', ['11', '16']]] |
CCc1nn2c(=O)c(S(=O)(=O)Nc3ccc(Cl)cc3)c(C)nc2s1 | {
"ESOL (logS)": -6.218086600000001,
"LogP": 2.476020000000001,
"Molecular Weight": 384.8700000000001,
"QED": 0.745328052714806
} | C14H13ClN4O3S2 | ['[8*]CC', '[12*]S(=O)(=O)c1c(C)nc2sc([14*])nn2c1=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)nc2sc([14*])nn2c1=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[8*]CC', '[12*]S(=O)(=O)c1c(C)nc2sc([14*])nn2c1=O', ['8', '14']]] |
Cc1cc(C)n(C2CN(Cc3nnc(C4CC4)n3C)C2)n1 | {
"ESOL (logS)": -5.1641008,
"LogP": 1.56274,
"Molecular Weight": 286.38300000000004,
"QED": 0.855741556480797
} | C15H22N6 | ['[9*]n1nc(C)cc1C', '[5*]N1CC([15*])C1', '[4*]C[8*]', '[14*]c1nnc([14*])n1C', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CC([15*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[9*]n1nc(C)cc1C', '[5*]N1CC([15*])C1', ['9', '15']], ['[14*]c1nnc([14*])n1C', '[15*]C1CC1', ['14', '15']]] |
COC(=O)CC(C)NC(=O)Nc1cc(F)c(F)c(F)c1 | {
"ESOL (logS)": -5.641004199999999,
"LogP": 2.1769999999999996,
"Molecular Weight": 290.241,
"QED": 0.6594514732973855
} | C12H13F3N2O3 | ['[3*]OC', '[1*]C(=O)CC([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(F)c(F)c(F)c1'] | [['[1*]C(=O)CC([4*])C', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)c(F)c(F)c1', ['5', '16']]] |
Cc1ccc(Cn2nccc2NC(=O)CSc2ccccc2C)o1 | {
"ESOL (logS)": -8.4402884,
"LogP": 3.872040000000003,
"Molecular Weight": 341.4360000000001,
"QED": 0.6914843157707602
} | C18H19N3O2S | ['[14*]c1ccc(C)o1', '[8*]C[8*]', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C[8*]', '[9*]n1nccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']], ['[11*]S[11*]', '[16*]c1ccccc1C', ['11', '16']]] |
N=C(N)NOCCCOc1cc(Cl)cc(C(=O)N(Cc2ccoc2)CC2CC2)c1 | {
"ESOL (logS)": -12.058012500000004,
"LogP": 3.1689700000000016,
"Molecular Weight": 420.8970000000003,
"QED": 0.2225053582948866
} | C20H25ClN4O4 | ['[3*]ONC(=N)N', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1cc([16*])cc(Cl)c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccoc1', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]ONC(=N)N', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])cc(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*]... |
Cl.N[C@@H](CC(=O)N1CCSC1C(=O)NCc1ccc(O)cc1)Cc1cc(F)c(F)cc1F | {
"ESOL (logS)": -9.236404400000001,
"LogP": 2.709100000000001,
"Molecular Weight": 489.9470000000002,
"QED": 0.5197313405250692
} | C21H23ClF3N3O3S | ['Cl', '[1*]C(=O)C[C@H](N)C[8*]', '[5*]N1CCSC1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(O)cc1', '[16*]c1cc(F)c(F)cc1F'] | [['[1*]C(=O)C[C@H](N)C[8*]', '[5*]N1CCSC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCSC1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[1*]C(=O)C[C@H](N)C[8*]', '[16*]c1cc(F)c(F)cc1F', ['8', '16']]] |
CC(C)c1nc2ccc(C(O)c3ccccc3)cc2[nH]1 | {
"ESOL (logS)": -5.8211728,
"LogP": 3.7680000000000016,
"Molecular Weight": 266.344,
"QED": 0.7578201547498091
} | C17H18N2O | ['[8*]C(C)C', '[14*]c1nc2ccc([16*])cc2[nH]1', '[8*]C([8*])O', '[16*]c1ccccc1'] | [['[8*]C(C)C', '[14*]c1nc2ccc([16*])cc2[nH]1', ['8', '14']], ['[8*]C([8*])O', '[14*]c1nc2ccc([16*])cc2[nH]1', ['8', '16']], ['[8*]C([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(-c2nc(-c3cccc(N)c3)n[nH]2)cc(OC)c1OC | {
"ESOL (logS)": -6.765828200000001,
"LogP": 2.7467000000000006,
"Molecular Weight": 326.35600000000017,
"QED": 0.7000399446404922
} | C17H18N4O3 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[14*]c1n[nH]c([14*])n1', '[16*]c1cccc(N)c1', '[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']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1cc([16*])c([16*])c([16*])c1', ['14', '16']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1cccc(N)c1', ['1... |
N#Cc1ccccc1CS(=O)(=O)NCCc1c(CCOc2ccc(C(=O)O)cc2)c2cc(Cl)ccc2n1C(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -18.943442000000005,
"LogP": 7.785880000000008,
"Molecular Weight": 704.2480000000002,
"QED": 0.11951891291179954
} | C40H34ClN3O5S | ['[16*]c1ccccc1C#N', '[8*]CS([12*])(=O)=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1c([14*])c([16*])c2cc(Cl)ccc21', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(=O)O', '[8*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C([8*])[8*]', '[9*]n1c([14*])c([16*])c2cc(Cl)ccc21', ['8', '9']], ['[4*]CC[... |
N#Cc1nnn(CCO)c1-c1ccc(Br)cc1 | {
"ESOL (logS)": -4.4714642,
"LogP": 1.5715800000000002,
"Molecular Weight": 293.124,
"QED": 0.9317801709788246
} | C11H9BrN4O | ['[9*]n1nnc(C#N)c1[14*]', '[8*]CCO', '[16*]c1ccc(Br)cc1'] | [['[8*]CCO', '[9*]n1nnc(C#N)c1[14*]', ['8', '9']], ['[9*]n1nnc(C#N)c1[14*]', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2cccnc21 | {
"ESOL (logS)": -5.7635636,
"LogP": 3.2033000000000014,
"Molecular Weight": 314.433,
"QED": 0.8739170008369748
} | C18H26N4O | ['[8*]CC', '[9*]n1c([14*])nc2cccnc21', '[5*]N1CCC([15*])C1', '[1*]C(=O)CC(C)(C)C'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N1CCC([15*])C1', ['1', '5']], ['[8*]CC', '[9*]n1c([14*])nc2cccnc21', ['8', '9']], ['[9*]n1c([14*])nc2cccnc21', '[5*]N1CCC([15*])C1', ['14', '15']]] |
CCN(CC)S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)CS2 | {
"ESOL (logS)": -6.0168078000000005,
"LogP": 2.3974,
"Molecular Weight": 328.45900000000006,
"QED": 0.9214792369908316
} | C14H20N2O3S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)CS2'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)NC(=O)C(C)CS2', ['5', '12']]] |
CCS(=O)(=O)N1CC2CC(Cc3nc(C)no3)OC2C1 | {
"ESOL (logS)": -4.4989792,
"LogP": 0.3595199999999996,
"Molecular Weight": 301.36800000000005,
"QED": 0.7979505734136355
} | C12H19N3O4S | ['[12*]S(=O)(=O)CC', '[5*]N1CC2CC([13*])OC2C1', '[8*]C[8*]', '[14*]c1nc(C)no1'] | [['[5*]N1CC2CC([13*])OC2C1', '[12*]S(=O)(=O)CC', ['5', '12']], ['[8*]C[8*]', '[5*]N1CC2CC([13*])OC2C1', ['8', '13']], ['[8*]C[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
CC1(C)CCCN(CCCc2cccc3occc23)C1.Cl | {
"ESOL (logS)": -7.669559000000004,
"LogP": 4.909200000000006,
"Molecular Weight": 307.86500000000007,
"QED": 0.7977464107789439
} | C18H26ClNO | ['[5*]N1CCCC(C)(C)C1', '[4*]CCC[8*]', '[16*]c1cccc2occc12', 'Cl'] | [['[4*]CCC[8*]', '[5*]N1CCCC(C)(C)C1', ['4', '5']], ['[4*]CCC[8*]', '[16*]c1cccc2occc12', ['8', '16']]] |
N#Cc1ccc(NC(=S)Nc2cccc(C(F)(F)F)c2)cc1 | {
"ESOL (logS)": -5.811394800000002,
"LogP": 4.385980000000002,
"Molecular Weight": 321.327,
"QED": 0.8056861190723884
} | C15H10F3N3S | ['[16*]c1ccc(C#N)cc1', '[5*]NC(=S)N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[5*]NC(=S)N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Nc1ncnc2nc(C3CCCCN3)ccc12 | {
"ESOL (logS)": -2.4351873999999993,
"LogP": 1.4216,
"Molecular Weight": 229.28699999999995,
"QED": 0.773024803188141
} | C12H15N5 | ['[14*]c1ccc2c(N)ncnc2n1', '[13*]C1CCCCN1'] | [['[13*]C1CCCCN1', '[14*]c1ccc2c(N)ncnc2n1', ['13', '14']]] |
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@](C)(Cc2ccc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 | {
"ESOL (logS)": -14.833853000000005,
"LogP": 7.3847000000000085,
"Molecular Weight": 657.6600000000002,
"QED": 0.2575519766618851
} | C34H38Cl2N2O5S | ['[8*]C([8*])CS(=O)(=O)C(C)(C)C', '[15*]C1CC1', '[10*]N1C(=O)[C@@]([15*])(C)C[C@H]([15*])[C@H]1[13*]', '[8*]C[8*]', '[14*]c1ccc([16*])cn1', '[6*]C(=O)O', '[16*]c1cccc(Cl)c1', '[16*]c1ccc(Cl)cc1'] | [['[6*]C(=O)O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[8*]C([8*])CS(=O)(=O)C(C)(C)C', '[10*]N1C(=O)[C@@]([15*])(C)C[C@H]([15*])[C@H]1[13*]', ['8', '10']], ['[8*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[8*]C([8*])CS(=O)(=O)C(C)(C)C', '[15*]C1CC1', ['8', '15']], ['[8*]C[8*]', '[10*]N1C(=O)[C@@]([15*])(C)C[C@H](... |
COc1ccc(CC(C)OC(=O)c2cccc(S(C)(=O)=O)c2)cc1 | {
"ESOL (logS)": -7.928825000000001,
"LogP": 2.886700000000001,
"Molecular Weight": 348.4200000000001,
"QED": 0.7509121477953853
} | C18H20O5S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C(C)C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(S(C)(=O)=O)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(S(C)(=O)=O)c1', ['6', '16']], ['[4*]C(C)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(F)(F)F)cc1)OCCCC[C@@H](C)O2 | {
"ESOL (logS)": -13.733074800000004,
"LogP": 6.881740000000008,
"Molecular Weight": 703.8030000000002,
"QED": 0.2317070446175032
} | C36H48F3N5O6 | ['[16*]c1c(C)noc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])OCCCC[C@@H](C)Oc2ccc([16*])cc2C1=O', '[8*][C@H](C)CO', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)noc1C', ['5', '16']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])OCCCC[C@@H](C)Oc2ccc([16*])cc2C1=O', ['5', '16']], ['... |
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc(C#N)cc3)nc2n1 | {
"ESOL (logS)": -6.099792800000001,
"LogP": 3.0136800000000017,
"Molecular Weight": 430.5120000000001,
"QED": 0.6267100147001896
} | C24H26N6O2 | ['[5*]N1CCOC[C@@H]1C', '[14*]c1ccc2c([14*])nc([14*])nc2n1', '[5*]N1CCOC[C@@H]1C', '[16*]c1ccc(C#N)cc1'] | [['[5*]N1CCOC[C@@H]1C', '[14*]c1ccc2c([14*])nc([14*])nc2n1', ['5', '14']], ['[5*]N1CCOC[C@@H]1C', '[14*]c1ccc2c([14*])nc([14*])nc2n1', ['5', '14']], ['[14*]c1ccc2c([14*])nc([14*])nc2n1', '[16*]c1ccc(C#N)cc1', ['14', '16']]] |
O=C(COC(=O)CNC(=O)c1ccc(Br)o1)Nc1ccccc1OC(F)F | {
"ESOL (logS)": -9.614341600000001,
"LogP": 2.5552,
"Molecular Weight": 447.1880000000001,
"QED": 0.6030007874853641
} | C16H13BrF2N2O6 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc(Br)o1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC(F)F'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[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*]OC(F)F', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '1... |
CCOC(=O)C1(C#N)CC2CC1CN2S(=O)(=O)c1ccc(C)cc1 | {
"ESOL (logS)": -5.7963588,
"LogP": 1.851,
"Molecular Weight": 348.4240000000001,
"QED": 0.7750539150688518
} | C17H20N2O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CC2CC1CC2([15*])C#N', '[12*]S(=O)(=O)c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CC2CC1CC2([15*])C#N', '[12*]S(=O)(=O)c1ccc(C)cc1', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CC2CC1CC2([15*])C#N', ['6', '15']]] |
Cc1cccc(NC(=O)c2cnc(-c3ccccc3)nc2N)n1 | {
"ESOL (logS)": -5.180471799999999,
"LogP": 2.68152,
"Molecular Weight": 305.34100000000007,
"QED": 0.7755812207021937
} | C17H15N5O | ['[14*]c1cccc(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c(N)n1', ['6', '16']], ['[14*]c1ncc([16*])c(N)n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(C)c(OCC(=O)Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)c1 | {
"ESOL (logS)": -8.8837164,
"LogP": 2.911740000000001,
"Molecular Weight": 412.4710000000001,
"QED": 0.6173719479149616
} | C20H20N4O4S | ['[16*]c1cc(C)ccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncccn1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)ccc1C', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncccn1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
COc1cc(Nc2nn3c(N[C@@H](CO)C(C)C)cc(C(C)C)nc3c2C(N)=O)cc(OC)c1 | {
"ESOL (logS)": -11.191547400000001,
"LogP": 3.1412000000000004,
"Molecular Weight": 456.5470000000003,
"QED": 0.3652613027234287
} | C23H32N6O4 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[14*]c1cc([14*])n2nc([14*])c([16*])c2n1', '[5*]N[5*]', '[4*][C@@H](CO)C(C)C', '[8*]C(C)C', '[6*]C(N)=O', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*][C@@H](CO)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n2nc([14*])c([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])n2nc([14*])c([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '... |
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