smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(Cc1ccc[nH]1)NCC1(c2ccccc2F)CC1 | {
"ESOL (logS)": -6.633311600000001,
"LogP": 2.5443000000000007,
"Molecular Weight": 272.32300000000004,
"QED": 0.8628988293340928
} | C16H17FN2O | ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[14*]c1ccc[nH]1', ['8', '14']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1F', ['15', '16']]] |
Cc1cc(C)n2nc(NCc3cccc4ccccc34)nc2n1 | {
"ESOL (logS)": -5.753945000000002,
"LogP": 3.5064400000000013,
"Molecular Weight": 303.3690000000001,
"QED": 0.6290812409293757
} | C18H17N5 | ['[14*]c1nc2nc(C)cc(C)n2n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2ccccc12'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc2ccccc12', ['8', '16']]] |
Cc1ccc(CN2C[C@@H]3CN(CC4CCOCC4)CCO[C@@H]3C2)s1 | {
"ESOL (logS)": -6.291177200000002,
"LogP": 2.6157200000000014,
"Molecular Weight": 350.5280000000001,
"QED": 0.8333643816712089
} | C19H30N2O2S | ['[14*]c1ccc(C)s1', '[4*]C[8*]', '[5*]N1CCO[C@@H]2CN([5*])C[C@@H]2C1', '[4*]C[8*]', '[15*]C1CCOCC1'] | [['[4*]C[8*]', '[5*]N1CCO[C@@H]2CN([5*])C[C@@H]2C1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCO[C@@H]2CN([5*])C[C@@H]2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)s1', ['8', '14']], ['[4*]C[8*]', '[15*]C1CCOCC1', ['8', '15']]] |
NS(=O)(=O)N(Cc1ccc(F)cc1F)C1CC1 | {
"ESOL (logS)": -4.9417431999999994,
"LogP": 1.1327000000000005,
"Molecular Weight": 262.281,
"QED": 0.8837881527375568
} | C10H12F2N2O2S | ['[5*]N([5*])S(N)(=O)=O', '[4*]C[8*]', '[16*]c1ccc(F)cc1F', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])S(N)(=O)=O', ['4', '5']], ['[5*]N([5*])S(N)(=O)=O', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
COc1cc2c(cc1OC)N(C(=O)OCc1cnc([N+](=O)[O-])n1C)C(O)[C@@H]1CC(c3ccc4ncccc4c3)=CN1C2=O | {
"ESOL (logS)": -9.408113200000003,
"LogP": 3.624500000000002,
"Molecular Weight": 586.5610000000001,
"QED": 0.2607761251759905
} | C29H26N6O8 | ['[3*]OC', '[5*]N1c2cc([16*])c([16*])cc2C(=O)N2C=C(c3ccc4ncccc4c3)C[C@H]2C1O', '[3*]OC', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cnc([N+](=O)[O-])n1C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1c2cc([16*])c([16*])cc2C(=O)N2C=C(c3ccc4ncccc4c3)C[C@H]2C1O', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[5*]N1c2cc([16*])c([16*])cc2C(=O)N2C=C(c3ccc4ncccc4c3)C[C@H]2C1O', ['3', '16']], ['[3*]OC', '[5*]N1c2cc([16*])c([16*])cc2C(=... |
O=C(CCN1CCN(c2ccc(C(F)(F)F)cc2)CC1)c1ccc(Br)cc1 | {
"ESOL (logS)": -9.141631200000003,
"LogP": 4.862900000000004,
"Molecular Weight": 441.2910000000001,
"QED": 0.6195748562335203
} | C20H20BrF3N2O | ['[4*]CCC([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1ccc(Br)cc1'] | [['[4*]CCC([6*])=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CCC([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(NC(=O)c2nn(-c3ccccc3)c(=O)n(C)c2=O)no1 | {
"ESOL (logS)": -3.7976096000000004,
"LogP": 0.4799199999999999,
"Molecular Weight": 327.3000000000001,
"QED": 0.7485971377498204
} | C15H13N5O4 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])c(=O)n(C)c1=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c(=O)n(C)c1=O', ['6', '14']], ['[9*]n1nc([14*])c(=O)n(C)c1=O', '[16*]c1ccccc1', ['9', '16']]] |
Cc1ccccc1COc1cc(OCCCN2CCCC2)ccc1C(=O)Nc1cccc(O)c1 | {
"ESOL (logS)": -13.033429400000006,
"LogP": 5.396620000000006,
"Molecular Weight": 460.5740000000002,
"QED": 0.3967342975200112
} | C28H32N2O4 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(O)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(O)c1... |
CC(=O)Nc1cccc(C(=O)Nc2ccc(NC(C)=O)c(Cl)c2)c1 | {
"ESOL (logS)": -6.758606200000001,
"LogP": 3.509100000000001,
"Molecular Weight": 345.78600000000006,
"QED": 0.7919892596622088
} | C17H16ClN3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc... |
Cn1ccnc1S(=O)(=O)CCCc1cn[nH]c1 | {
"ESOL (logS)": -5.067064,
"LogP": 0.5496999999999999,
"Molecular Weight": 254.31499999999997,
"QED": 0.8445396062458979
} | C10H14N4O2S | ['[8*]CCCS(=O)(=O)c1nccn1C', '[16*]c1cn[nH]c1'] | [['[8*]CCCS(=O)(=O)c1nccn1C', '[16*]c1cn[nH]c1', ['8', '16']]] |
CCC1CCCCN1S(=O)(=O)c1cc(C(=O)OC)n(C)c1C | {
"ESOL (logS)": -5.8124824,
"LogP": 2.07332,
"Molecular Weight": 328.4340000000001,
"QED": 0.7936028610028287
} | C15H24N2O4S | ['[8*]CC', '[5*]N1CCCCC1[13*]', '[12*]S(=O)(=O)c1cc([14*])n(C)c1C', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N1CCCCC1[13*]', '[12*]S(=O)(=O)c1cc([14*])n(C)c1C', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([14*])n(C)c1C', ['6', '14']], ['[8*]CC', '[5*]N1CCCCC1[13*]', ['8', '13']]] |
CN(C)CCN1C(=O)CCC12CCCN(C(=O)CC1CC1)CC2 | {
"ESOL (logS)": -6.419817,
"LogP": 1.7217999999999998,
"Molecular Weight": 321.4650000000001,
"QED": 0.7743461072021379
} | C18H31N3O2 | ['[5*]N(C)C', '[4*]CC[8*]', '[5*]N1CCCC2(CCC(=O)N2[10*])CC1', '[1*]C(=O)C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC2(CCC(=O)N2[10*])CC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCCC2(CCC(=O)N2[10*])CC1', ['8', '10']], ['[1*]C(=O)C[8*]', '[15*]C1CC1', ['8', '15']]] |
CC(OC(=O)C(NC(=O)c1ccco1)C(C)C)c1cccc(F)c1 | {
"ESOL (logS)": -8.2076508,
"LogP": 3.477500000000002,
"Molecular Weight": 333.359,
"QED": 0.8219110618289318
} | C18H20FNO4 | ['[4*]C([8*])C', '[3*]O[3*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)C([4*])C(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1cc(Br)ccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(Br)s2)CC1 | {
"ESOL (logS)": -8.619340400000002,
"LogP": 4.620920000000003,
"Molecular Weight": 522.2840000000001,
"QED": 0.6378426737159075
} | C17H18Br2N2O3S2 | ['[16*]c1ccc(Br)cc1C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(Br)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc(Br)s1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1C', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CC(C)(C)[C@@]1(O)CCN2C[C@@H]3Cc4ccccc4Cc4cccc(c43)[C@H]2C1 | {
"ESOL (logS)": -4.935703800000004,
"LogP": 4.844800000000005,
"Molecular Weight": 361.52900000000017,
"QED": 0.7253217496691058
} | C25H31NO | ['[8*]C(C)(C)C', '[15*][C@@]1(O)CCN2C[C@@H]3Cc4ccccc4Cc4cccc(c43)[C@H]2C1'] | [['[8*]C(C)(C)C', '[15*][C@@]1(O)CCN2C[C@@H]3Cc4ccccc4Cc4cccc(c43)[C@H]2C1', ['8', '15']]] |
COc1ccc(C(C)C)cc1-c1cn(C(C(N)=O)C(C)C)nn1 | {
"ESOL (logS)": -7.584196,
"LogP": 2.759500000000001,
"Molecular Weight": 316.40500000000003,
"QED": 0.887945631681869
} | C17H24N4O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(C)C', '[9*]n1cc([14*])nn1', '[8*]C(C(N)=O)C(C)C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C(C(N)=O)C(C)C', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
N#Cc1ccnc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)c1 | {
"ESOL (logS)": -5.9903842,
"LogP": -0.3571200000000007,
"Molecular Weight": 482.47900000000016,
"QED": 0.4118149622338095
} | C16H15FN8O5S2 | ['[14*]c1cc(C#N)ccn1', '[11*]S[11*]', '[9*]n1nc([14*])c2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1F', '[4*]C[8*]', '[3*]OS(N)(=O)=O'] | [['[3*]OS(N)(=O)=O', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1F', ['8', '13']], ['[9*]n1nc([14*])c2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@@H]1F', ['9', '13']], ['[11*]S[11*]', '[14*]c1cc(C#N)ccn1', ['11', '14']], ['[11*]S[11*]', '[9*]n1nc([14*])c2c(N)ncnc21', ['11', ... |
O=C(Nc1ccc2c(c1)OCCO2)N1CCOc2ccc(COCc3ccccc3Cl)cc2C1 | {
"ESOL (logS)": -9.436212600000005,
"LogP": 5.254500000000005,
"Molecular Weight": 480.94800000000015,
"QED": 0.5395098068599751
} | C26H25ClN2O5 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', '[5*]N1CCOc2ccc([16*])cc2C1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOc2ccc([16*])cc2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[4*]C[8*]', '[5*]N1CCOc2ccc([16*])cc2C1', ['8', '16']], ['[4*]C[8*]', '[16*]c1c... |
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC1=O | {
"ESOL (logS)": -9.099342400000001,
"LogP": 0.31270000000000187,
"Molecular Weight": 687.7970000000003,
"QED": 0.18767415616028008
} | C31H37N5O9S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N[5*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N1', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccc(O)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*])C(=O)N2CCC[C@H]2C(=O)N1', ['5', '15']], ['[6*]C(=O)O', '[13*][C@@H]1CSSC[C@H]([15*])C(=O)N[C@@H]([13*]... |
CCc1cc(NC(=O)C2CC(=O)N(C)C2c2ccc(F)cc2)n(C)n1 | {
"ESOL (logS)": -6.041429,
"LogP": 2.2797,
"Molecular Weight": 344.39000000000004,
"QED": 0.9252123367998395
} | C18H21FN4O2 | ['[8*]CC', '[14*]c1cc([14*])n(C)n1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1C([15*])CC(=O)N1C', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])n(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[13*]C1C([15*])CC(=O)N1C', ['6', '15']], ['[8*]CC', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[13*]C1C([15*])CC(=O)N1C', '[16*]c1ccc(F)cc1', ['13', '16']]] |
CCn1c(=O)n(CC(=O)NC(C)c2ccc(F)cc2)c2ccccc21 | {
"ESOL (logS)": -7.115415200000001,
"LogP": 2.8394000000000004,
"Molecular Weight": 341.3860000000001,
"QED": 0.7757559810461119
} | C19H20FN3O2 | ['[8*]CC', '[9*]n1c(=O)n([9*])c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cc1ccccc1CN1CCC(c2nn(CCN)c3nccnc23)C1 | {
"ESOL (logS)": -6.476186200000001,
"LogP": 2.0829199999999997,
"Molecular Weight": 336.44300000000004,
"QED": 0.7721624794672456
} | C19H24N6 | ['[16*]c1ccccc1C', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[9*]n1nc([14*])c2nccnc21', '[8*]CCN'] | [['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[8*]CCN', '[9*]n1nc([14*])c2nccnc21', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1C', ['8', '16']], ['[9*]n1nc([14*])c2nccnc21', '[5*]N1CCC([15*])C1', ['14', '15']]] |
CC1CN(S(=O)(=O)c2cccc(C(N)=O)c2)C(C)CO1 | {
"ESOL (logS)": -3.9473988,
"LogP": 0.5834000000000003,
"Molecular Weight": 298.3640000000001,
"QED": 0.8837475328285247
} | C13H18N2O4S | ['[5*]N1CC(C)OCC1C', '[12*]S(=O)(=O)c1cccc([16*])c1', '[6*]C(N)=O'] | [['[5*]N1CC(C)OCC1C', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
N#CCCn1c(=O)n(CCC#N)c2ccccc21 | {
"ESOL (logS)": -4.986776,
"LogP": 1.63036,
"Molecular Weight": 240.266,
"QED": 0.8146670915207974
} | C13H12N4O | ['[8*]CCC#N', '[9*]n1c(=O)n([9*])c2ccccc21', '[8*]CCC#N'] | [['[8*]CCC#N', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[8*]CCC#N', '[9*]n1c(=O)n([9*])c2ccccc21', ['8', '9']]] |
N#Cc1cccc(-n2ncc(-c3ccccn3)n2)c1 | {
"ESOL (logS)": -3.9096356,
"LogP": 2.2009799999999995,
"Molecular Weight": 247.26100000000002,
"QED": 0.695817552481377
} | C14H9N5 | ['[16*]c1cccc(C#N)c1', '[9*]n1ncc([14*])n1', '[14*]c1ccccn1'] | [['[9*]n1ncc([14*])n1', '[16*]c1cccc(C#N)c1', ['9', '16']], ['[9*]n1ncc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
COCCOc1cccc(NC(=O)c2ccccc2C)c1 | {
"ESOL (logS)": -7.846814200000001,
"LogP": 3.272520000000002,
"Molecular Weight": 285.343,
"QED": 0.8285896033848322
} | C17H19NO3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
Cc1cc(N(C)C)cc(C)c1NC(=O)NCc1ncc[nH]1 | {
"ESOL (logS)": -5.706646599999999,
"LogP": 2.4142399999999995,
"Molecular Weight": 287.36699999999996,
"QED": 0.8082580515056333
} | C15H21N5O | ['[16*]c1cc(C)c([16*])c(C)c1', '[5*]N(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncc[nH]1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N(C)C', '[16*]c1cc(C)c([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cc(C)c([16*])c(C)c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ncc[nH]1', ['8', '14']]] |
CCCC[n+]1c(-c2ccc(Cl)cc2Cl)csc1Nc1ccccc1.[Cl-] | {
"ESOL (logS)": -8.8885392,
"LogP": 3.557100000000002,
"Molecular Weight": 413.80100000000004,
"QED": 0.6110694733009273
} | C19H19Cl3N2S | ['[14*]c1csc([14*])[n+]1CCCC', '[16*]c1ccc(Cl)cc1Cl', '[5*]N[5*]', '[16*]c1ccccc1', '[Cl-]'] | [['[5*]N[5*]', '[14*]c1csc([14*])[n+]1CCCC', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[14*]c1csc([14*])[n+]1CCCC', '[16*]c1ccc(Cl)cc1Cl', ['14', '16']]] |
CC(C)N(C(=O)C12C3C4C5C3C1(C(=O)N(C(C)C)C(C)C)C5(C#N)C42)C(C)C | {
"ESOL (logS)": -8.2925806,
"LogP": 2.9089800000000006,
"Molecular Weight": 383.5360000000001,
"QED": 0.7083373120419019
} | C23H33N3O2 | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[15*]C12C3C4C5C3C1([15*])C5(C#N)C42', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C(C)C', '[4*]C(C)C', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C12C3C4C5C3... |
CCCCCCCCCCCCCCCCOc1cccc(O)c1C(=O)O | {
"ESOL (logS)": -18.815843600000004,
"LogP": 6.950500000000008,
"Molecular Weight": 378.553,
"QED": 0.2877711257645288
} | C23H38O4 | ['[4*]CCCCCCCCCCCCCCCC', '[3*]O[3*]', '[16*]c1cccc(O)c1[16*]', '[6*]C(=O)O'] | [['[3*]O[3*]', '[4*]CCCCCCCCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(O)c1[16*]', ['3', '16']], ['[6*]C(=O)O', '[16*]c1cccc(O)c1[16*]', ['6', '16']]] |
CC(C)N1CCN(c2ccc3c(c2)C(=O)c2c([nH]c4cc(C#N)ccc24)C3(C)C)CC1 | {
"ESOL (logS)": -6.345105800000004,
"LogP": 4.440280000000004,
"Molecular Weight": 412.53700000000026,
"QED": 0.6758862852331392
} | C26H28N4O | ['[4*]C(C)C', '[5*]N1CCN([5*])CC1', '[16*]c1ccc2c(c1)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C'] | [['[4*]C(C)C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc2c(c1)C(=O)c1c([nH]c3cc(C#N)ccc13)C2(C)C', ['5', '16']]] |
COc1ccc(C2(C(=O)N3CCn4c(C)nnc4C3)CC2)cc1 | {
"ESOL (logS)": -4.7182582,
"LogP": 1.6691199999999997,
"Molecular Weight": 312.3730000000001,
"QED": 0.864808117645836
} | C17H20N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[15*]C1([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCn2c(C)nnc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCn2c(C)nnc2C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[15*]C1([15*])CC1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
O=C(c1ccc[nH]1)N1CC2OCCN(CC3CCCO3)C2C1 | {
"ESOL (logS)": -4.0762506,
"LogP": 0.7188999999999994,
"Molecular Weight": 305.37800000000004,
"QED": 0.8938355108416679
} | C16H23N3O3 | ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', '[5*]N1CC2OCCN([5*])C2C1', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N1CC2OCCN([5*])C2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CC2OCCN([5*])C2C1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CC(Cn1ccnc1)NC(=O)c1ccccc1OC1CCC1 | {
"ESOL (logS)": -7.464845800000001,
"LogP": 2.632900000000001,
"Molecular Weight": 299.3740000000001,
"QED": 0.8918298028571945
} | C17H21N3O2 | ['[4*]C(C)C[8*]', '[9*]n1ccnc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*]C1CCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C(C)C[8*]', '[9*]n1ccnc1', ['8', '9']]] |
O=C(C[NH+]1CCC(NC(=O)Cc2ccccc2Cl)CC1)Nc1ccccc1 | {
"ESOL (logS)": -7.4101596,
"LogP": 1.6846999999999996,
"Molecular Weight": 386.90300000000013,
"QED": 0.7070375569696192
} | C21H25ClN3O2+ | ['[1*]C(=O)C[4*]', '[5*][NH+]1CCC([15*])CC1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*][NH+]1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[5*][NH+]1CCC([15*])CC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)N1CCOCC1 | {
"ESOL (logS)": -5.101670000000002,
"LogP": 2.8629000000000016,
"Molecular Weight": 372.26500000000016,
"QED": 0.7852561898329358
} | C14H14F6N2O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(O)(C(F)(F)F)C(F)(F)F', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C(O)(C(F)(F)F)C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN1c2ccc(-c3cncc(C(F)(F)F)c3N3CCC4(CCNC4=O)CC3)cc2CS1(=O)=O | {
"ESOL (logS)": -5.889879400000003,
"LogP": 3.153500000000001,
"Molecular Weight": 480.51200000000034,
"QED": 0.7143051466196585
} | C22H23F3N4O3S | ['[16*]c1ccc2c(c1)CS(=O)(=O)N2C', '[16*]c1cncc([16*])c1[16*]', '[8*]C(F)(F)F', '[5*]N1CCC2(CCNC2=O)CC1'] | [['[5*]N1CCC2(CCNC2=O)CC1', '[16*]c1cncc([16*])c1[16*]', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1cncc([16*])c1[16*]', ['8', '16']], ['[16*]c1ccc2c(c1)CS(=O)(=O)N2C', '[16*]c1cncc([16*])c1[16*]', ['16', '16']]] |
COC(=O)c1ccc(C(=O)NCC(O)c2ccc(Cl)cc2)s1 | {
"ESOL (logS)": -6.8552050000000015,
"LogP": 2.6515000000000013,
"Molecular Weight": 339.8,
"QED": 0.82108756665556
} | C15H14ClNO4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[4*]CC([8*])O', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
O=C(c1ccc[nH]1)N1CCC(c2c[nH]c3ccccc23)CC1 | {
"ESOL (logS)": -5.155848000000002,
"LogP": 3.5158000000000023,
"Molecular Weight": 293.3700000000001,
"QED": 0.7460503790336913
} | C18H19N3O | ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', '[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[5*]N1CCC([15*])CC1', '[16*]c1c[nH]c2ccccc12', ['15', '16']]] |
CC1CC(=O)Nc2c(CCN3CCN(c4noc5ccccc45)CC3)cccc21 | {
"ESOL (logS)": -7.117085400000002,
"LogP": 3.638200000000002,
"Molecular Weight": 390.48700000000014,
"QED": 0.7369970210163451
} | C23H26N4O2 | ['[16*]c1cccc2c1NC(=O)CC2C', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1noc2ccccc12'] | [['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1noc2ccccc12', ['5', '14']], ['[4*]CC[8*]', '[16*]c1cccc2c1NC(=O)CC2C', ['8', '16']]] |
Clc1cc(Cl)cc(C2OC3(CCN(Cc4cc5ccccc5o4)CC3)c3ccccc32)c1 | {
"ESOL (logS)": -9.372045400000005,
"LogP": 7.3505000000000065,
"Molecular Weight": 464.3920000000002,
"QED": 0.3170566177881606
} | C27H23Cl2NO2 | ['[5*]N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1ccccc12', '[4*]C[8*]', '[14*]c1cc2ccccc2o1'] | [['[4*]C[8*]', '[5*]N1CCC2(CC1)OC(c1cc(Cl)cc(Cl)c1)c1ccccc12', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc2ccccc2o1', ['8', '14']]] |
Cc1oc(C)c(C(=O)Nc2ccc(N(C)C)cn2)c1C | {
"ESOL (logS)": -5.263124,
"LogP": 2.918160000000001,
"Molecular Weight": 273.336,
"QED": 0.9337785889043014
} | C15H19N3O2 | ['[16*]c1c(C)oc(C)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N(C)C', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)oc(C)c1C', ['6', '16']]] |
Cc1ccnc2nc(C(=O)Nc3ccnn3C3CCCC3)nn12 | {
"ESOL (logS)": -4.720234400000001,
"LogP": 1.9966199999999996,
"Molecular Weight": 311.3490000000001,
"QED": 0.7986667317022181
} | C15H17N7O | ['[14*]c1nc2nccc(C)n2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nccc1[14*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc2nccc(C)n2n1', ['6', '14']], ['[9*]n1nccc1[14*]', '[15*]C1CCCC1', ['9', '15']]] |
COc1ccc2c(Cc3cccc(C(=O)O)n3)c(-c3ccccc3)nn2c1 | {
"ESOL (logS)": -7.699344000000001,
"LogP": 3.693900000000001,
"Molecular Weight": 359.38500000000005,
"QED": 0.587955984982479
} | C21H17N3O3 | ['[3*]OC', '[14*]c1nn2cc([16*])ccc2c1[16*]', '[8*]C[8*]', '[14*]c1cccc([14*])n1', '[6*]C(=O)O', '[16*]c1ccccc1'] | [['[3*]OC', '[14*]c1nn2cc([16*])ccc2c1[16*]', ['3', '16']], ['[6*]C(=O)O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[8*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1nn2cc([16*])ccc2c1[16*]', ['8', '16']], ['[14*]c1nn2cc([16*])ccc2c1[16*]', '[16*]c1ccccc1', ['14', '16']]] |
O=Cc1cc2c3c(c1)CCCN3CCC2 | {
"ESOL (logS)": -3.0805447999999993,
"LogP": 2.1978999999999997,
"Molecular Weight": 201.26899999999992,
"QED": 0.6491182563590668
} | C13H15NO | ['O=Cc1cc2c3c(c1)CCCN3CCC2'] | [] |
CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(O)cc3)cc1)CC2.Cl | {
"ESOL (logS)": -13.377270800000005,
"LogP": 6.038400000000007,
"Molecular Weight": 570.1740000000001,
"QED": 0.3847121388597926
} | C32H44ClN3O4 | ['[8*]CCCC', '[5*]N1CCC2(CC1)C(=O)N[C@@H]([13*])C(=O)N2[10*]', '[8*]C[8*]', '[15*]C1CCCCC1', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc(O)cc1', 'Cl'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(O)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC2(CC1)C(=O)N[C@@H]([13*])C(=O)N2[10*]', ['4', '5']], ['[8*]CCCC', '[5*]N1CCC2(CC1)C(=O)N[C@@H]([13*])C(=O)N2[10*]', ['8', '10']], ['[8*]C[8*]', '[5*]N1CCC2(CC1)C(=O)N[C@@H]([13*])C(=O)N2[10*]', [... |
Cc1nn2c(=O)cc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1-c1cccc2ccccc12 | {
"ESOL (logS)": -7.099361800000002,
"LogP": 4.726420000000003,
"Molecular Weight": 396.4060000000002,
"QED": 0.3524686211575764
} | C23H16N4O3 | ['[14*]c1cc(=O)n2nc(C)c([16*])c2[nH]1', '[16*]c1ccc([N+](=O)[O-])cc1', '[16*]c1cccc2ccccc12'] | [['[14*]c1cc(=O)n2nc(C)c([16*])c2[nH]1', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']], ['[14*]c1cc(=O)n2nc(C)c([16*])c2[nH]1', '[16*]c1cccc2ccccc12', ['16', '16']]] |
COc1ccc(CN(C)C)cc1Nc1nccc(-c2c(-c3cccc(NC(=O)Cc4ccccc4)c3)nc3sccn23)n1 | {
"ESOL (logS)": -14.274619000000005,
"LogP": 6.5148000000000055,
"Molecular Weight": 589.7250000000001,
"QED": 0.18793110059901308
} | C33H31N7O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N(C)C', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1nc2sccn2c1[14*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '... |
O=C(CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1 | {
"ESOL (logS)": -14.095248600000001,
"LogP": 4.857400000000003,
"Molecular Weight": 631.1430000000001,
"QED": 0.10744512890167411
} | C29H23ClN8O3S2 | ['[4*]CC(=O)N/N=C/c1ccccc1', '[11*]S[11*]', '[6*]C(=O)Nn1c([14*])nnc1[14*]', '[8*]C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)N/N=C/c1ccccc1', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)Nn1c([14*])nnc1[14*]', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[8*]C[8*]', '[6*]C(=O)Nn1c([14*])nnc1[14*]', [... |
Cc1c(N2CCN(Cc3ccccc3Cl)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F | {
"ESOL (logS)": -11.550417400000004,
"LogP": 4.320520000000003,
"Molecular Weight": 580.0790000000004,
"QED": 0.3364633482235857
} | C31H32ClF2N5O2 | ['[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1Cl', '[8*]C[C@@H]([8*])N', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1c(F)cccc1F'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['5', '16']], ['[8*]C[C@@H]([8*])N', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c(C)c([16*])c(=O)n([9*])c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[8*]C[C... |
CC1(C)CN(S(=O)(=O)c2ccc(Br)s2)CCS1 | {
"ESOL (logS)": -5.172079400000001,
"LogP": 3.0267000000000017,
"Molecular Weight": 356.3320000000001,
"QED": 0.8175311531657335
} | C10H14BrNO2S3 | ['[5*]N1CCSC(C)(C)C1', '[12*]S(=O)(=O)c1ccc(Br)s1'] | [['[5*]N1CCSC(C)(C)C1', '[12*]S(=O)(=O)c1ccc(Br)s1', ['5', '12']]] |
COc1c2cc3c(cc2nn1C(C)C)OCO3 | {
"ESOL (logS)": -3.925715999999999,
"LogP": 2.3545,
"Molecular Weight": 234.25499999999994,
"QED": 0.7997646976045424
} | C12H14N2O3 | ['[3*]OC', '[9*]n1nc2cc3c(cc2c1[14*])OCO3', '[8*]C(C)C'] | [['[3*]OC', '[9*]n1nc2cc3c(cc2c1[14*])OCO3', ['3', '14']], ['[8*]C(C)C', '[9*]n1nc2cc3c(cc2c1[14*])OCO3', ['8', '9']]] |
COc1ccc(OC)c(/C=C/C(=O)/C=C/c2cc(OC)ccc2OC)c1 | {
"ESOL (logS)": -10.157813400000002,
"LogP": 4.016700000000003,
"Molecular Weight": 354.4020000000001,
"QED": 0.6704203268168198
} | C21H22O5 | ['[3*]OC', '[7*]=Cc1cc([16*])ccc1[16*]', '[3*]OC', '[7*]=CC(=O)C=[7*]', '[7*]=Cc1cc([16*])ccc1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cc([16*])ccc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])ccc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])ccc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])ccc1[16*]', ['3', '16']], ['[7*]=Cc1cc([16*])ccc1[16*]', '[7*]=CC(=O)C=[7*]', ['7', '7']], ['[7*]=CC(=O)C=[7*]', '[7*]=Cc1cc(... |
Cc1cccc(C2CCCCN2S(=O)(=O)CC2CCOC2)c1C | {
"ESOL (logS)": -6.708353200000003,
"LogP": 3.196740000000002,
"Molecular Weight": 337.4850000000002,
"QED": 0.8474962975915677
} | C18H27NO3S | ['[16*]c1cccc(C)c1C', '[5*]N1CCCCC1[13*]', '[8*]CS([12*])(=O)=O', '[15*]C1CCOC1'] | [['[5*]N1CCCCC1[13*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[15*]C1CCOC1', ['8', '15']], ['[5*]N1CCCCC1[13*]', '[16*]c1cccc(C)c1C', ['13', '16']]] |
COc1ccc2ccccc2c1CN1CCc2nnc(C(NS(C)(=O)=O)C(C)C)n2CC1 | {
"ESOL (logS)": -9.058155000000001,
"LogP": 2.7445000000000013,
"Molecular Weight": 457.6000000000002,
"QED": 0.5868715775661476
} | C23H31N5O3S | ['[3*]OC', '[16*]c1ccc2ccccc2c1[16*]', '[4*]C[8*]', '[5*]N1CCc2nnc([14*])n2CC1', '[4*]C([8*])C(C)C', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[3*]OC', '[16*]c1ccc2ccccc2c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCc2nnc([14*])n2CC1', ['4', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C([8*])C(C)C', '[5*]N1CCc2nnc([14*])n2CC1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc2ccccc2c1[16*]', ['8', '16'... |
O=C(CCn1[nH]c(=O)c2ccccc2c1=O)NCc1ccccc1 | {
"ESOL (logS)": -6.0284514,
"LogP": 1.3962999999999994,
"Molecular Weight": 323.35200000000003,
"QED": 0.7441695164613401
} | C18H17N3O3 | ['[1*]C(=O)CC[8*]', '[9*]n1[nH]c(=O)c2ccccc2c1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1[nH]c(=O)c2ccccc2c1=O', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccc(-c2c(C)sc(NC(=O)c3ccccc3)c2C(=O)OC)cc1 | {
"ESOL (logS)": -9.587481600000004,
"LogP": 5.161120000000004,
"Molecular Weight": 395.48000000000013,
"QED": 0.5855851185452893
} | C22H21NO4S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1sc(C)c([16*])c1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1sc(C)c([16*])c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C([6*])=O', '[14*]c1sc(C)c([16*... |
CNC(=O)CSc1nnc(C)n1-c1cccc(OC)c1 | {
"ESOL (logS)": -5.786781400000001,
"LogP": 1.4224199999999998,
"Molecular Weight": 292.36400000000003,
"QED": 0.8441589314292758
} | C13H16N4O2S | ['[5*]NC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1C', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1C', '[16*]c1cccc([16*])c1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
CS(=O)(=O)N1C[C@@H]2CC[C@H](C1)N(Cc1ccsc1)C2 | {
"ESOL (logS)": -4.6692408,
"LogP": 1.6038999999999999,
"Molecular Weight": 300.449,
"QED": 0.8512563531636478
} | C13H20N2O2S2 | ['[12*]S(C)(=O)=O', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[4*]C[8*]', '[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', ['4', '5']], ['[5*]N1C[C@@H]2CC[C@H](C1)N([5*])C2', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CCCCN(CCCC)CC(C(=O)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])/C(C)=N\NC(=O)C[N+](C)(C)C.[Cl-] | {
"ESOL (logS)": -14.582282000000003,
"LogP": 0.1622000000000039,
"Molecular Weight": 558.0800000000003,
"QED": 0.1266230294160606
} | C24H40ClN7O6 | ['[4*]CCCC', '[5*]N([5*])[5*]', '[4*]CCCC', '[1*]C(=O)C(C[4*])/C(C)=N\\NC(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]', '[5*][N+](C)(C)C', '[Cl-]'] | [['[1*]C(=O)C(C[4*])/C(C)=N\\NC(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C(C[4*])/C(C)=N\\NC(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C(C[4*])/C(C)=N\\NC(=O)C[4*]', '[5*][N+](C)(C)C', ['4', '5']], ['[5*]N[5*]',... |
COC(=O)c1ccc(NC(=O)c2ccoc2)s1 | {
"ESOL (logS)": -4.7212306,
"LogP": 2.380000000000001,
"Molecular Weight": 251.263,
"QED": 0.850210119078236
} | C11H9NO4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
CC(=O)Nc1cc(NC(=O)COc2ccccc2O)ccc1F | {
"ESOL (logS)": -6.6310208,
"LogP": 2.5072,
"Molecular Weight": 318.304,
"QED": 0.790234783186371
} | C16H15FN2O4 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['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*]c1ccccc1O', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']]] |
Cc1ccccc1C(=O)N1CCC2(CC1)CC(c1cnn(C)c1)CO2 | {
"ESOL (logS)": -4.992196400000001,
"LogP": 2.907420000000002,
"Molecular Weight": 339.439,
"QED": 0.8451274287107674
} | C20H25N3O2 | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC([15*])CO2', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)CC([15*])CO2', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[5*]N1CCC2(CC1)CC([15*])CO2', '[16*]c1cnn(C)c1', ['15', '16']]] |
O=C(Cc1cccc2cccnc12)NCCNc1cnccn1 | {
"ESOL (logS)": -6.854841399999999,
"LogP": 1.7955999999999999,
"Molecular Weight": 307.35699999999997,
"QED": 0.6788022589103467
} | C17H17N5O | ['[1*]C(=O)C[8*]', '[16*]c1cccc2cccnc12', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1cnccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnccn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cccc2cccnc12', ['8', '16']]] |
Cc1cc2nc(-c3ccccc3)cc(N(C)Cc3ccon3)n2n1 | {
"ESOL (logS)": -6.481427200000001,
"LogP": 3.3291200000000005,
"Molecular Weight": 319.36800000000005,
"QED": 0.5772690642867936
} | C18H17N5O | ['[14*]c1cc([14*])n2nc(C)cc2n1', '[16*]c1ccccc1', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccon1'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cc([14*])n2nc(C)cc2n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccon1', ['8', '14']], ['[14*]c1cc([14*])n2nc(C)cc2n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(N2CCN(C(=O)NC(=N)Nc3ccc(Cl)cc3)CC2)cc1 | {
"ESOL (logS)": -5.451547100000002,
"LogP": 3.5268900000000016,
"Molecular Weight": 371.8720000000002,
"QED": 0.5583131316937153
} | C19H22ClN5O | ['[16*]c1ccc(C)cc1', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]NC(=N)N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC(=N)N[5*]', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(C)cc1', ['5', '16']], ['[5*]NC(=N)N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']]] |
COc1ccc(C(=O)NCCc2csc(-c3ccc(C)cc3)n2)cc1 | {
"ESOL (logS)": -8.7180064,
"LogP": 4.0996200000000025,
"Molecular Weight": 352.45900000000006,
"QED": 0.7265507761458501
} | C20H20N2O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CCCC(Cc1ccc(C(=O)NCCC(=O)O)cc1)C(=O)c1cc2cc(Cl)ccc2n1-c1ccc(OC(F)(F)F)cc1 | {
"ESOL (logS)": -16.538411200000006,
"LogP": 7.228700000000005,
"Molecular Weight": 601.0210000000003,
"QED": 0.16724077486026606
} | C31H28ClF3N2O5 | ['[6*]C(=O)C(C[8*])CCC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(=O)O', '[9*]n1c([14*])cc2cc(Cl)ccc21', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)C(C[8*])CCC', '[9*]n1c([14*])cc2cc(Cl)ccc21', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C(C[8*])CCC', '[16*]c1ccc([16*])cc1', ... |
CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)COC | {
"ESOL (logS)": -6.120450600000001,
"LogP": 1.5714000000000001,
"Molecular Weight": 309.7530000000001,
"QED": 0.9094396932472417
} | C14H16ClN3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nc2cc(Cl)ccc2c(=O)[nH]1', '[1*]C(=O)C[4*]', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2cc(Cl)ccc2c(=O)[nH]1', ['8', '14']]] |
Cc1nnc(CN(C)C(=O)Cn2c(C3CC3)nc3ccccc32)n1C | {
"ESOL (logS)": -6.5079816,
"LogP": 2.0092199999999996,
"Molecular Weight": 338.415,
"QED": 0.7135099394429115
} | C18H22N6O | ['[14*]c1nnc(C)n1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', '[15*]C1CC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1nnc(C)n1C', ['8', '14']], ['[9*]n1c([14*])nc2ccccc21', '[15*]C1CC1', ['14', '15']]] |
Cc1ccc(OCC(=O)NS(=O)(=O)c2ccccc2)cc1 | {
"ESOL (logS)": -6.2869206,
"LogP": 1.8789200000000001,
"Molecular Weight": 305.355,
"QED": 0.9151750052287829
} | C15H15NO4S | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[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(C)cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']]] |
N#CC(C#N)=Cc1ccc([N+](=O)[O-])c(O)c1 | {
"ESOL (logS)": -3.3485463999999996,
"LogP": 1.7309599999999998,
"Molecular Weight": 215.16799999999995,
"QED": 0.4583174098380557
} | C10H5N3O3 | ['[7*]=C(C#N)C#N', '[7*]=Cc1ccc([N+](=O)[O-])c(O)c1'] | [['[7*]=C(C#N)C#N', '[7*]=Cc1ccc([N+](=O)[O-])c(O)c1', ['7', '7']]] |
COC(=O)CCCNCc1ccc(NC(=O)c2ccc(COC(C)=O)cc2)cc1 | {
"ESOL (logS)": -11.100669800000002,
"LogP": 3.0448000000000013,
"Molecular Weight": 398.4590000000002,
"QED": 0.47195440117550874
} | C22H26N2O5 | ['[3*]OC', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)CCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*... |
Oc1nnc(C2=NN(c3ccccc3)C(c3ccc(Cl)cc3)C2)o1 | {
"ESOL (logS)": -6.094883000000001,
"LogP": 3.7843000000000018,
"Molecular Weight": 340.7700000000001,
"QED": 0.7848441031594279
} | C17H13ClN4O2 | ['[13*]C1CC(c2nnc(O)o2)=NN1c1ccccc1', '[16*]c1ccc(Cl)cc1'] | [['[13*]C1CC(c2nnc(O)o2)=NN1c1ccccc1', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
COc1ccc(CC(=O)Nc2c(C)cccc2C)cc1OC | {
"ESOL (logS)": -7.338253200000002,
"LogP": 3.5018400000000023,
"Molecular Weight": 299.37000000000006,
"QED": 0.9188777694588701
} | C18H21NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1c(C)cccc1C', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[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']], ['[5*]N[5*]', '[16*]c1c(C)cccc1C', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1cc(CNCc2cccnc2)ccc1OCC(=O)NC(C)(C)C.Cl | {
"ESOL (logS)": -9.690312000000002,
"LogP": 3.0953000000000013,
"Molecular Weight": 393.91500000000013,
"QED": 0.720581423866771
} | C20H28ClN3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C', 'Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4'... |
Cc1nnc(C)n1NC(=O)c1ccc(Cl)c(Cl)c1 | {
"ESOL (logS)": -4.3867840000000005,
"LogP": 2.5856400000000006,
"Molecular Weight": 285.134,
"QED": 0.9221510442873372
} | C11H10Cl2N4O | ['[6*]C(=O)Nn1c(C)nnc1C', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[6*]C(=O)Nn1c(C)nnc1C', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']]] |
Cc1nn(C)c2ncc(C(=O)Nc3cc(Cl)ccc3N(C)C)cc12 | {
"ESOL (logS)": -5.842176200000002,
"LogP": 3.248420000000002,
"Molecular Weight": 343.8180000000001,
"QED": 0.792562964808296
} | C17H18ClN5O | ['[16*]c1cnc2c(c1)c(C)nn2C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[5*]N(C)C', '[16*]c1ccc(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2c(c1)c(C)nn2C', ['6', '16']]] |
O=C(CCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 | {
"ESOL (logS)": -9.475868000000002,
"LogP": 3.273200000000002,
"Molecular Weight": 449.9600000000003,
"QED": 0.6776171160236345
} | C21H24ClN3O4S | ['[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
N#Cc1cc(C2NCCc3cc(F)c(F)cc32)ccc1F | {
"ESOL (logS)": -4.192014800000001,
"LogP": 3.2106800000000018,
"Molecular Weight": 288.272,
"QED": 0.8743236142950838
} | C16H11F3N2 | ['N#Cc1cc(C2NCCc3cc(F)c(F)cc32)ccc1F'] | [] |
CC(C)Cc1nn(-c2cccc(F)c2)cc1C(=O)Nc1ccc(F)cc1 | {
"ESOL (logS)": -8.378224600000003,
"LogP": 4.601300000000004,
"Molecular Weight": 355.38800000000003,
"QED": 0.7269214162714717
} | C20H19F2N3O | ['[8*]CC(C)C', '[9*]n1cc([16*])c([14*])n1', '[16*]c1cccc(F)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]CC(C)C', '[9*]n1cc([16*])c([14*])n1', ['8', '14']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1cccc(F)c1', ['9', '16']]] |
O=C(COc1ccc([N+](=O)[O-])cc1)N(C1CCCCC1)C1CCS(=O)(=O)C1 | {
"ESOL (logS)": -7.804943000000001,
"LogP": 2.322,
"Molecular Weight": 396.4650000000002,
"QED": 0.5394597522779485
} | C18H24N2O6S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1', '[5*]N([5*])[5*]', '[15*]C1CCCCC1', '[15*]C1CCS(=O)(=O)C1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1', ['3', '16']], ['[5*]N([5*])[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[5*]N([5*])[5*]', '[15*]C1CCS(=O)(=O)C1', ['5', '15']]] |
COc1ccc(OCC(=O)N2CCN(C)CC2)c(N)c1 | {
"ESOL (logS)": -4.406934,
"LogP": 0.4302000000000009,
"Molecular Weight": 279.34,
"QED": 0.8095815921237666
} | C14H21N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN(C)CC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCN(C)CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(N)c1', ['3', '16']]] |
CC[C@@](C)(NS(=O)(=O)c1ccc(Cl)s1)C(=O)[O-] | {
"ESOL (logS)": -5.3610094,
"LogP": 0.5983999999999998,
"Molecular Weight": 296.77700000000004,
"QED": 0.8617989733132722
} | C9H11ClNO4S2- | ['[4*][C@](C)(CC)C(=O)[O-]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)s1'] | [['[4*][C@](C)(CC)C(=O)[O-]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)s1', ['5', '12']]] |
O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(N2CCc3ncncc3C2)c1 | {
"ESOL (logS)": -6.915557600000002,
"LogP": 4.310400000000003,
"Molecular Weight": 398.38800000000015,
"QED": 0.7143878585420549
} | C21H17F3N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', '[5*]N1CCc2ncncc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1CCc2ncncc2C1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
O=C(O)c1ccc2c(c1)N1C(=O)CC1CC2F | {
"ESOL (logS)": -3.0400988,
"LogP": 1.9044,
"Molecular Weight": 235.21399999999994,
"QED": 0.7561876983523672
} | C12H10FNO3 | ['[6*]C(=O)O', '[16*]c1ccc2c(c1)N1C(=O)CC1CC2F'] | [['[6*]C(=O)O', '[16*]c1ccc2c(c1)N1C(=O)CC1CC2F', ['6', '16']]] |
Cn1cc(CCNCc2c[nH]nc2-c2cccs2)cn1 | {
"ESOL (logS)": -6.9883504,
"LogP": 2.2040000000000006,
"Molecular Weight": 287.39200000000005,
"QED": 0.6833774021597215
} | C14H17N5S | ['[16*]c1cnn(C)c1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', '[14*]c1cccs1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[14*]c1cccs1', ['14', '14']]] |
O=C(Oc1cccc(F)c1)c1ccnc(-n2cncn2)c1 | {
"ESOL (logS)": -4.6993279999999995,
"LogP": 2.020599999999999,
"Molecular Weight": 284.25,
"QED": 0.54334448735192
} | C14H9FN4O2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1cccc(F)c1', '[14*]c1cc([16*])ccn1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1cccc(F)c1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[9*]n1cncn1', '[14*]c1cc([16*])ccn1', ['9', '14']]] |
Cc1cc(-n2c(C)cc(/C=C/C(=O)N(Cc3nnc(-c4ccccc4Cl)o3)C3CC3)c2C)no1 | {
"ESOL (logS)": -10.859269200000005,
"LogP": 5.298360000000005,
"Molecular Weight": 477.9520000000003,
"QED": 0.3354200920880623
} | C25H24ClN5O3 | ['[14*]c1cc(C)on1', '[7*]=Cc1cc(C)n([9*])c1C', '[1*]C(=O)C=[7*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccccc1Cl', '[15*]C1CC1'] | [['[1*]C(=O)C=[7*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[7*]=Cc1cc(C)n([9*])c1C', '[1*]C(=O)C=[7*]', ['7', '7']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[7*]=Cc1cc(C)n([9*])c1C', '[14*]c1cc(C)on1', ['9', '14']], [... |
O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2ccccc2c1=O | {
"ESOL (logS)": -4.4355632,
"LogP": 0.4685999999999995,
"Molecular Weight": 301.34600000000006,
"QED": 0.8573275410268323
} | C16H19N3O3 | ['[8*]CC(=O)C[8*]', '[13*][C@@H]1NCCC[C@H]1O', '[9*]n1cnc2ccccc2c1=O'] | [['[8*]CC(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']], ['[8*]CC(=O)C[8*]', '[13*][C@@H]1NCCC[C@H]1O', ['8', '13']]] |
Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -5.057337599999999,
"LogP": 1.9414399999999998,
"Molecular Weight": 339.39200000000005,
"QED": 0.8548896765115033
} | C15H18FN3O3S | ['[12*]S(=O)(=O)c1c(C)noc1C', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']]] |
CC(C)C(=O)Nc1cccc(N2CCN(CCCN3C(=O)C4CCCCN4C3=O)CC2)c1.Cl | {
"ESOL (logS)": -9.497800400000003,
"LogP": 3.031700000000002,
"Molecular Weight": 478.0370000000003,
"QED": 0.6107258714452761
} | C24H36ClN5O3 | ['[1*]C(=O)C(C)C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N1CCN([5*])CC1', '[4*]CCC[8*]', '[10*]N1C(=O)C2CCCCN2C1=O', 'Cl'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]CCC[8*]', '[10*]N1C(=O)C2CCCCN2C1=O', ['8', '10']]] |
CCC1CCCCN1C(=O)COC(=O)c1ccc(NC(C)=O)cc1 | {
"ESOL (logS)": -6.904407000000001,
"LogP": 2.592900000000001,
"Molecular Weight": 332.40000000000003,
"QED": 0.8410365968185477
} | C18H24N2O4 | ['[8*]CC', '[5*]N1CCCCC1[13*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[5*]N1CCCCC1[13*... |
CCOC(=O)C1=C(C)NC(=O)N(CCC(=O)N/N=C2/C(=O)Nc3ccccc32)C1c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -9.7484794,
"LogP": 2.360900000000001,
"Molecular Weight": 520.5020000000003,
"QED": 0.2721699215560092
} | C25H24N6O7 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C1=C(C)NC(=O)N([10*])C1[13*]', '[8*]CCC(=O)N/N=C1/C(=O)Nc2ccccc21', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C(=O)C1=C(C)NC(=O)N([10*])C1[13*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[8*]CCC(=O)N/N=C1/C(=O)Nc2ccccc21', '[1*]C(=O)C1=C(C)NC(=O)N([10*])C1[13*]', ['8', '10']], ['[1*]C(=O)C1=C(C)NC(=O)N([10*])C1[13*]', '[16*]c1cccc([N+](=O)[O-])c1', ['13', '16']]] |
CC(C)(C)OC(=O)NCc1ccc(NC(=O)N2Cc3ccccc3C2)cc1 | {
"ESOL (logS)": -6.691353800000002,
"LogP": 4.259000000000003,
"Molecular Weight": 367.44900000000007,
"QED": 0.8514838978596523
} | C21H25N3O3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1Cc2ccccc2C1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1Cc2ccccc2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ... |
Nc1cc(Cl)ccc1NC(=O)CCCc1cccs1 | {
"ESOL (logS)": -7.523216400000001,
"LogP": 3.945100000000002,
"Molecular Weight": 294.80699999999996,
"QED": 0.8205811388735618
} | C14H15ClN2OS | ['[16*]c1ccc(Cl)cc1N', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1N', ['5', '16']], ['[1*]C(=O)CCC[8*]', '[14*]c1cccs1', ['8', '14']]] |
COC(=O)C(C)NC(=O)CC(NC(C)=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.908586,
"LogP": 1.5850000000000002,
"Molecular Weight": 326.78,
"QED": 0.7773813943947306
} | C15H19ClN2O4 | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', '[1*]C(C)=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC([4*])[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
NC(=O)CSc1nnc(SC2CCCC2)s1 | {
"ESOL (logS)": -6.1402548,
"LogP": 2.1502,
"Molecular Weight": 275.4239999999999,
"QED": 0.8338804912286488
} | C9H13N3OS3 | ['[4*]CC(N)=O', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[15*]C1CCCC1'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']], ['[11*]S[11*]', '[15*]C1CCCC1', ['11', '15']]] |
O=Cc1cn(Cc2cccc(Cl)c2)c2ccc(F)cc12 | {
"ESOL (logS)": -6.417468200000001,
"LogP": 4.294600000000002,
"Molecular Weight": 287.721,
"QED": 0.6585693455504192
} | C16H11ClFNO | ['[9*]n1cc(C=O)c2cc(F)ccc21', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[8*]C[8*]', '[9*]n1cc(C=O)c2cc(F)ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
N#Cc1nc(C(=O)N2CCOCC2)oc1N1CCOCC1 | {
"ESOL (logS)": -2.5790554,
"LogP": -0.14471999999999996,
"Molecular Weight": 292.295,
"QED": 0.7484403005704451
} | C13H16N4O4 | ['[14*]c1nc(C#N)c([14*])o1', '[1*]C([6*])=O', '[5*]N1CCOCC1', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1nc(C#N)c([14*])o1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc(C#N)c([14*])o1', ['6', '14']]] |
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