smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1nn(C)c2c(=O)n(CC(=O)NC3CCCCC3)ccc12 | {
"ESOL (logS)": -4.4789052,
"LogP": 1.4923199999999992,
"Molecular Weight": 302.378,
"QED": 0.93374387860348
} | C16H22N4O2 | ['[9*]n1ccc2c(C)nn(C)c2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2c(C)nn(C)c2c1=O', ['8', '9']]] |
Cc1nc(N(CCC(=O)O)CCC(=O)O)sc1C(C)(C)C | {
"ESOL (logS)": -8.085360000000001,
"LogP": 2.5048200000000005,
"Molecular Weight": 314.4070000000001,
"QED": 0.8033298054696594
} | C14H22N2O4S | ['[14*]c1nc(C)c([14*])s1', '[5*]N([5*])[5*]', '[4*]CCC(=O)O', '[4*]CCC(=O)O', '[8*]C(C)(C)C'] | [['[4*]CCC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC(=O)O', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[8*]C(C)(C)C', '[14*]c1nc(C)c([14*])s1', ['8', '14']]] |
CN(CC(=O)NC1CCCCCC1)c1ncnc2[nH]cnc12 | {
"ESOL (logS)": -5.238471399999998,
"LogP": 1.6280999999999985,
"Molecular Weight": 302.38199999999995,
"QED": 0.8382465146258967
} | C15H22N6O | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCCCC1', '[14*]c1ncnc2[nH]cnc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnc2[nH]cnc12', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCCC1', ['5', '15']]] |
CC1(C)C(=O)Nc2ccc(-c3cccc(C#N)c3)cc21 | {
"ESOL (logS)": -4.1849718000000005,
"LogP": 3.4549800000000017,
"Molecular Weight": 262.312,
"QED": 0.8552955064948823
} | C17H14N2O | ['[16*]c1ccc2c(c1)C(C)(C)C(=O)N2', '[16*]c1cccc(C#N)c1'] | [['[16*]c1ccc2c(c1)C(C)(C)C(=O)N2', '[16*]c1cccc(C#N)c1', ['16', '16']]] |
O=c1oc2ccc(-c3ccc(F)cc3F)cc2c(=O)n1-c1ccc(F)c(F)c1 | {
"ESOL (logS)": -6.082584600000001,
"LogP": 4.167300000000002,
"Molecular Weight": 387.288,
"QED": 0.4854338754841832
} | C20H9F4NO3 | ['[9*]n1c(=O)oc2ccc([16*])cc2c1=O', '[16*]c1ccc(F)cc1F', '[16*]c1ccc(F)c(F)c1'] | [['[9*]n1c(=O)oc2ccc([16*])cc2c1=O', '[16*]c1ccc(F)c(F)c1', ['9', '16']], ['[9*]n1c(=O)oc2ccc([16*])cc2c1=O', '[16*]c1ccc(F)cc1F', ['16', '16']]] |
Cc1cc(-c2ccccc2)cc(C)[n+]1Cc1ccc(S(N)(=O)=O)cc1 | {
"ESOL (logS)": -6.6542886,
"LogP": 2.95364,
"Molecular Weight": 353.46700000000004,
"QED": 0.7330762144369556
} | C20H21N2O2S+ | ['[8*]C[n+]1c(C)cc([16*])cc1C', '[16*]c1ccccc1', '[16*]c1ccc(S(N)(=O)=O)cc1'] | [['[8*]C[n+]1c(C)cc([16*])cc1C', '[16*]c1ccc(S(N)(=O)=O)cc1', ['8', '16']], ['[8*]C[n+]1c(C)cc([16*])cc1C', '[16*]c1ccccc1', ['16', '16']]] |
Cc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(C)c2)ccc1O | {
"ESOL (logS)": -7.968510600000002,
"LogP": 4.452240000000004,
"Molecular Weight": 336.38700000000006,
"QED": 0.4280663737755892
} | C21H20O4 | ['[7*]=Cc1ccc(O)c(C)c1', '[7*]=CC(=O)C=[7*]', '[7*]=CC(=[7*])O', '[7*]=Cc1ccc(O)c(C)c1'] | [['[7*]=Cc1ccc(O)c(C)c1', '[7*]=CC(=O)C=[7*]', ['7', '7']], ['[7*]=CC(=O)C=[7*]', '[7*]=CC(=[7*])O', ['7', '7']], ['[7*]=CC(=[7*])O', '[7*]=Cc1ccc(O)c(C)c1', ['7', '7']]] |
NC(=O)c1ccc(NC(=O)NC2(c3ccccc3F)CC2)cc1 | {
"ESOL (logS)": -6.135960400000002,
"LogP": 2.735400000000001,
"Molecular Weight": 313.3320000000001,
"QED": 0.810603814798609
} | C17H16FN3O2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CC1', '[16*]c1ccccc1F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccccc1F', ['15', '16']]] |
Cc1nccn1CC(=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -5.3799090000000005,
"LogP": 2.836920000000001,
"Molecular Weight": 279.137,
"QED": 0.8096550293539309
} | C12H11BrN2O | ['[9*]n1ccnc1C', '[6*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1ccnc1C', ['8', '9']]] |
Cc1cc(-c2ccc(F)c(F)c2)cc(CNc2c(F)ccc(OCC(=O)O)c2F)c1C | {
"ESOL (logS)": -10.906560400000004,
"LogP": 5.602340000000003,
"Molecular Weight": 433.4010000000002,
"QED": 0.4763218999775959
} | C23H19F4NO3 | ['[16*]c1cc([16*])c(C)c(C)c1', '[16*]c1ccc(F)c(F)c1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1F', '[3*]O[3*]', '[4*]CC(=O)O'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1F', ['5', '16']], ['[4*]C[8*]', '[16*]c1cc([16*])c(C)c(C)c1', ['8', '16']], ['[16*]c1cc([16*])c(C)c(C)c1', '[16*]c1ccc(F)c(F)c1', ['16', '16']]... |
Cc1ccc2[nH]c(=O)n3c(=O)n(-c4ccccc4)nc3c2c1 | {
"ESOL (logS)": -3.0263732,
"LogP": 1.6351200000000001,
"Molecular Weight": 292.29800000000006,
"QED": 0.5793943174256065
} | C16H12N4O2 | ['[9*]n1nc2c3cc(C)ccc3[nH]c(=O)n2c1=O', '[16*]c1ccccc1'] | [['[9*]n1nc2c3cc(C)ccc3[nH]c(=O)n2c1=O', '[16*]c1ccccc1', ['9', '16']]] |
COc1cc2ncnc(Nc3ccc(N(CCCl)CCCl)cc3)c2cc1O | {
"ESOL (logS)": -10.511374200000002,
"LogP": 4.3716000000000035,
"Molecular Weight": 407.3010000000001,
"QED": 0.5406931965699822
} | C19H20Cl2N4O2 | ['[3*]OC', '[14*]c1ncnc2cc([16*])c(O)cc12', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N([5*])[5*]', '[4*]CCCl', '[4*]CCCl'] | [['[3*]OC', '[14*]c1ncnc2cc([16*])c(O)cc12', ['3', '16']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCl', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c(O)cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
Cl.Fc1ccc(CN2C3=NCCN3c3ccccc32)cc1 | {
"ESOL (logS)": -5.174892600000001,
"LogP": 3.4437000000000015,
"Molecular Weight": 303.768,
"QED": 0.8460954736107033
} | C16H15ClFN3 | ['Cl', '[16*]c1ccc(F)cc1', '[4*]C[8*]', '[5*]N1C2=NCCN2c2ccccc21'] | [['[4*]C[8*]', '[5*]N1C2=NCCN2c2ccccc21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCOC(=O)c1cccc(NC(=O)c2cc[nH]n2)c1 | {
"ESOL (logS)": -5.169824,
"LogP": 1.8387,
"Molecular Weight": 259.265,
"QED": 0.8203936341596112
} | C13H13N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc[nH]n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc[nH]n1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(c2ccccc2)CC1 | {
"ESOL (logS)": -8.280399800000003,
"LogP": 3.554400000000002,
"Molecular Weight": 488.5690000000003,
"QED": 0.4442978044247062
} | C26H24N4O4S | ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2nccnc12', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2nccnc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1', ['15', '16']]] |
CCOc1ccc(CCNC(=O)c2cccc(S(=O)(=O)N3CCN(C(C)=O)CC3)c2)cc1OCC | {
"ESOL (logS)": -11.355309200000004,
"LogP": 2.3093000000000004,
"Molecular Weight": 503.62100000000044,
"QED": 0.5335537053579514
} | C25H33N3O6S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCN([5*])CC1', '[1*]C(C)=O', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['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*]CC[8*]', '[5*]N[5*]', ['4',... |
O=C(NC(C(=O)Nc1cc[nH]n1)c1ccccc1)c1cscn1 | {
"ESOL (logS)": -6.2865678,
"LogP": 1.9759999999999995,
"Molecular Weight": 327.369,
"QED": 0.6668760132648082
} | C15H13N5O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[14*]c1cc[nH]n1', '[16*]c1ccccc1', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc[nH]n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cscn1', ['6', '14']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CSc1cn[nH]n1)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O | {
"ESOL (logS)": -5.9870602,
"LogP": 2.3109,
"Molecular Weight": 364.38600000000014,
"QED": 0.5385530277912239
} | C18H12N4O3S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1cn[nH]n1', '[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)c1ccccc1C2=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)C(=O)c1ccccc1C2=O', ['5', '16']], ['[11*]S[11*]', '[14*]c1cn[nH]n1', ['11', '14']]] |
COc1ccc(C(C)=C2N=C(c3ccccc3)OC2=O)cc1OC | {
"ESOL (logS)": -6.640949600000002,
"LogP": 3.4384000000000023,
"Molecular Weight": 323.34800000000007,
"QED": 0.6387140407886176
} | C19H17NO4 | ['[3*]OC', '[7*]=C(C)c1ccc([16*])c([16*])c1', '[7*]=C1N=C(c2ccccc2)OC1=O', '[3*]OC'] | [['[3*]OC', '[7*]=C(C)c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=C(C)c1ccc([16*])c([16*])c1', ['3', '16']], ['[7*]=C(C)c1ccc([16*])c([16*])c1', '[7*]=C1N=C(c2ccccc2)OC1=O', ['7', '7']]] |
CCc1nn2c(=O)cc(CNc3ccc(F)cc3C)nc2s1 | {
"ESOL (logS)": -6.0589400000000015,
"LogP": 2.7730200000000016,
"Molecular Weight": 318.377,
"QED": 0.8034231068321293
} | C15H15FN4OS | ['[8*]CC', '[14*]c1cc(=O)n2nc([14*])sc2n1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1C'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1C', ['5', '16']], ['[8*]CC', '[14*]c1cc(=O)n2nc([14*])sc2n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc(=O)n2nc([14*])sc2n1', ['8', '14']]] |
CCC(=O)Nc1cnc(NC(=O)C2CCCCC2)cc1C | {
"ESOL (logS)": -6.316261400000001,
"LogP": 3.2573200000000018,
"Molecular Weight": 289.37899999999996,
"QED": 0.8933716949597139
} | C16H23N3O2 | ['[1*]C(=O)CC', '[5*]N[5*]', '[14*]c1cc(C)c([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCCC1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)c([16*])cn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(C)c([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']]] |
O=C(NCC1CCCCC1)NC1CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -11.520685600000004,
"LogP": 6.637600000000006,
"Molecular Weight": 578.5480000000001,
"QED": 0.26802230813646477
} | C30H33Cl2N7O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[9*]n1c([14*])nc2c([14*])ncnc21', '[16*]c1ccccc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[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*]N1CCC([15*])CC1', '[9*]n1c([14*])nc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[9*]n1c([14*])nc2c([... |
CSc1cccc2[nH]c(-c3cnc4ccccc4n3)nc12 | {
"ESOL (logS)": -5.256525400000001,
"LogP": 3.8950000000000022,
"Molecular Weight": 292.367,
"QED": 0.5693517788748236
} | C16H12N4S | ['[11*]SC', '[14*]c1nc2c([16*])cccc2[nH]1', '[14*]c1cnc2ccccc2n1'] | [['[11*]SC', '[14*]c1nc2c([16*])cccc2[nH]1', ['11', '16']], ['[14*]c1nc2c([16*])cccc2[nH]1', '[14*]c1cnc2ccccc2n1', ['14', '14']]] |
COc1ccc(Br)cc1NC(=O)C(=O)N[C@H]1C[C@@H]1C | {
"ESOL (logS)": -4.9686075999999995,
"LogP": 1.9207999999999996,
"Molecular Weight": 327.17800000000005,
"QED": 0.8337651573838363
} | C13H15BrN2O3 | ['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[15*][C@H]1C[C@@H]1C'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(Br)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*][C@H]1C[C@@H]1C', ['5', '15']]] |
COc1ccc(NC(=O)Cn2cnc3c(cnn3C)c2=O)cc1OC | {
"ESOL (logS)": -5.5698436000000004,
"LogP": 0.7858999999999998,
"Molecular Weight": 343.34300000000013,
"QED": 0.7349129631608112
} | C16H17N5O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc2c(cnn2C)c1=O', '[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*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2c(cnn2C)c1=O', ['8', '9']]] |
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)Nc3ccc(C)c(C)c3)CC2)c(C)c1 | {
"ESOL (logS)": -7.591592200000003,
"LogP": 2.865280000000002,
"Molecular Weight": 415.5590000000002,
"QED": 0.8153066722617007
} | C22H29N3O3S | ['[12*]S(=O)(=O)c1ccc(C)cc1C', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)c(C)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C)cc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']]] |
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]1COCCCCOC[C@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C(C)(C)NC1=O | {
"ESOL (logS)": -13.591810800000003,
"LogP": 0.7285000000000064,
"Molecular Weight": 784.0090000000001,
"QED": 0.1292278803337159
} | C38H69N7O10 | ['[1*]C(=O)[C@@H](N)CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)C(C)(C)NC(=O)[C@@H]([15*])COCCCCOC[C@H]([13*])NC1=O', '[6*]C(=O)O', '[8*]CC(C)C', '[8*]CC(C)C'] | [['[1*]C(=O)[C@@H](N)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)C(C)(C)NC(=O)[C@@H]([15*])COCCCCOC[C@H]([13*])NC1=O', ['5', '15']], ['[6*]C(=O)O', '[13*][C@@H]1N... |
CCc1nc(NC(=O)N(C)Cc2ccccc2-n2cccn2)nn1C | {
"ESOL (logS)": -6.5853716,
"LogP": 2.2271,
"Molecular Weight": 339.403,
"QED": 0.7727614103193943
} | C17H21N7O | ['[8*]CC', '[14*]c1nc([14*])n(C)n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])n(C)n1', ['5', '14']], ['[8*]CC', '[14*]c1nc([14*])n(C)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccccc1... |
NCC[C@@H](NC(=O)c1ccc(-c2cccc(NC(=O)c3ccccn3)c2)o1)C(=O)N1CCNCC1 | {
"ESOL (logS)": -8.916456400000001,
"LogP": 1.4728999999999994,
"Molecular Weight": 476.5370000000003,
"QED": 0.3855754791174539
} | C25H28N6O4 | ['[1*]C(=O)[C@H]([4*])CCN', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1', '[5*]N1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCN', '[5*]N1CCNCC1', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCN', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[1*]C([6*])... |
CCn1nc(CC(C)C)cc1C(=O)N1CCCC(C(N)=O)C1 | {
"ESOL (logS)": -6.016312,
"LogP": 1.439,
"Molecular Weight": 306.41,
"QED": 0.8934070917809537
} | C16H26N4O2 | ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', '[8*]CC(C)C', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1[14*]', ['6', '14']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[8*]CC', '[9*]n1nc([14*])cc1[14*]', ['8', '9']], ['[8*]CC(C)C', '[9*]n1nc([14*])cc1[14*]', ['8', '14']]] |
Cn1nc(CNC(=O)Nc2ccccc2)c2c1CCCC2 | {
"ESOL (logS)": -5.144028600000001,
"LogP": 2.6206000000000014,
"Molecular Weight": 284.3630000000001,
"QED": 0.9099280722938234
} | C16H20N4O | ['[14*]c1nn(C)c2c1CCCC2', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nn(C)c2c1CCCC2', ['8', '14']]] |
Cc1cccc(/N=C2/NC(=O)/C(=C3/C(=O)Nc4ccccc43)S2)c1C | {
"ESOL (logS)": -4.566297200000002,
"LogP": 3.5173400000000017,
"Molecular Weight": 349.4150000000001,
"QED": 0.7740683088131901
} | C19H15N3O2S | ['[7*]=C1S/C(=N\\c2cccc(C)c2C)NC1=O', '[7*]=C1C(=O)Nc2ccccc21'] | [['[7*]=C1S/C(=N\\c2cccc(C)c2C)NC1=O', '[7*]=C1C(=O)Nc2ccccc21', ['7', '7']]] |
O=S(=O)(Cc1ccc(F)c(Cl)c1)NCc1ccsc1 | {
"ESOL (logS)": -7.249748000000001,
"LogP": 3.1602000000000015,
"Molecular Weight": 319.81,
"QED": 0.9198365380643563
} | C12H11ClFNO2S2 | ['[8*]CS([12*])(=O)=O', '[16*]c1ccc(F)c(Cl)c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccc(F)c(Cl)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
CCCc1cc(-c2nc(-c3cccs3)cs2)ccn1 | {
"ESOL (logS)": -7.390078000000002,
"LogP": 4.886100000000003,
"Molecular Weight": 286.425,
"QED": 0.6823938461152225
} | C15H14N2S2 | ['[8*]CCC', '[14*]c1cc([16*])ccn1', '[14*]c1csc([14*])n1', '[14*]c1cccs1'] | [['[8*]CCC', '[14*]c1cc([16*])ccn1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cccs1', ['14', '14']], ['[14*]c1csc([14*])n1', '[14*]c1cc([16*])ccn1', ['14', '16']]] |
Cc1nnc(NC(=O)NCc2cc(F)cc(F)c2)s1 | {
"ESOL (logS)": -4.9678488,
"LogP": 2.4464200000000007,
"Molecular Weight": 284.29099999999994,
"QED": 0.9093998448420579
} | C11H10F2N4OS | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(F)cc(F)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[4*]C[8*]', '[16*]c1cc(F)cc(F)c1', ['8', '16']]] |
Cc1c(CCC(=O)Nc2cc(-c3ccncc3)n[nH]2)cnn1C | {
"ESOL (logS)": -6.315737800000001,
"LogP": 2.08492,
"Molecular Weight": 310.36100000000005,
"QED": 0.7549395751405159
} | C16H18N6O | ['[16*]c1cnn(C)c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccncc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1C', ['8', '16']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccncc1', ['14', '16']]] |
CCCCCCC(=O)Nc1sc2c(c1C(=O)c1ccccc1Cl)CCN(C(C)=O)C2 | {
"ESOL (logS)": -11.632380000000003,
"LogP": 5.446000000000005,
"Molecular Weight": 447.00000000000017,
"QED": 0.4329527946121914
} | C23H27ClN2O3S | ['[1*]C(=O)CCCCCC', '[5*]N[5*]', '[5*]N1CCc2c(sc([14*])c2[16*])C1', '[6*]C([6*])=O', '[16*]c1ccccc1Cl', '[1*]C(C)=O'] | [['[1*]C(=O)CCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['5', '14']], ['[6*]C([6*])=O', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
O=C(CCC1Cc2ccccc2NC1=O)NCc1ccccc1F | {
"ESOL (logS)": -7.2103532,
"LogP": 3.033100000000001,
"Molecular Weight": 326.37100000000004,
"QED": 0.8871539782987076
} | C19H19FN2O2 | ['[1*]C(=O)CC[8*]', '[15*]C1Cc2ccccc2NC1=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[15*]C1Cc2ccccc2NC1=O', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CC[C@H]1CN2C(=O)N(C)c3[nH]c(/C=C/c4ccccc4)nc3C2=N1 | {
"ESOL (logS)": -5.6727218000000015,
"LogP": 2.9907000000000012,
"Molecular Weight": 321.38400000000007,
"QED": 0.9442644508622019
} | C18H19N5O | ['[8*]CC', '[7*]=Cc1nc2c([nH]1)N(C)C(=O)N1C[C@H]([13*])N=C21', '[7*]=Cc1ccccc1'] | [['[7*]=Cc1nc2c([nH]1)N(C)C(=O)N1C[C@H]([13*])N=C21', '[7*]=Cc1ccccc1', ['7', '7']], ['[8*]CC', '[7*]=Cc1nc2c([nH]1)N(C)C(=O)N1C[C@H]([13*])N=C21', ['8', '13']]] |
CN(C)C(=O)C1(S(=O)(=O)c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -4.7388966,
"LogP": 1.7345,
"Molecular Weight": 287.7680000000001,
"QED": 0.8507155689996622
} | C12H14ClNO3S | ['[5*]N(C)C', '[1*]C([6*])=O', '[15*]C1(S(=O)(=O)c2ccc(Cl)cc2)CC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1(S(=O)(=O)c2ccc(Cl)cc2)CC1', ['6', '15']]] |
O=C(O)COc1cccc2c1CCCC2CCc1nc(-c2ccccc2)c(-c2ccccc2)o1 | {
"ESOL (logS)": -12.352496600000004,
"LogP": 6.524700000000006,
"Molecular Weight": 453.53800000000007,
"QED": 0.3285537029665103
} | C29H27NO4 | ['[4*]CC(=O)O', '[3*]O[3*]', '[8*]CCC1CCCc2c([16*])cccc21', '[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[8*]CCC1CCCc2c([16*])cccc21', ['3', '16']], ['[8*]CCC1CCCc2c([16*])cccc21', '[14*]c1nc([14*])c([14*])o1', ['8', '14']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CC1CN(C(=O)c2cc3c([nH]c2=O)CCCC3=O)CC(C)O1 | {
"ESOL (logS)": -2.8572242,
"LogP": 1.1432999999999998,
"Molecular Weight": 304.346,
"QED": 0.8436368379453192
} | C16H20N2O4 | ['[5*]N1CC(C)OC(C)C1', '[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CCCC2=O'] | [['[1*]C([6*])=O', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc2c([nH]c1=O)CCCC2=O', ['6', '16']]] |
CC1(NC(=O)c2ccnc3c(C(N)=O)cnn23)Cc2ccccc2C1 | {
"ESOL (logS)": -4.3800403999999995,
"LogP": 1.1154999999999995,
"Molecular Weight": 335.3670000000001,
"QED": 0.7483530776945868
} | C18H17N5O2 | ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccnc2c([16*])cnn12', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1(C)Cc2ccccc2C1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccnc2c([16*])cnn12', ['6', '14']], ['[6*]C(N)=O', '[14*]c1ccnc2c([16*])cnn12', ['6', '16']]] |
COC(=O)[C@H](CCSC)N(C(=O)c1ccccc1)C1CCN(C(=O)[C@@H]2CSCN2)CC1 | {
"ESOL (logS)": -9.427484200000002,
"LogP": 2.077,
"Molecular Weight": 465.6410000000003,
"QED": 0.5890554902137313
} | C22H31N3O4S2 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[13*][C@@H]1CSCN1'] | [['[1*]C(=O)[C@@H]([4*])CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', ['4', '11']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC... |
CC(C)CC(=O)c1c(O)c(C=O)c(O)c(C=O)c1O | {
"ESOL (logS)": -5.640779799999999,
"LogP": 1.6571999999999993,
"Molecular Weight": 266.24899999999997,
"QED": 0.5515736263070499
} | C13H14O6 | ['[6*]C(=O)CC(C)C', '[16*]c1c(O)c(C=O)c(O)c(C=O)c1O'] | [['[6*]C(=O)CC(C)C', '[16*]c1c(O)c(C=O)c(O)c(C=O)c1O', ['6', '16']]] |
CCC1CCCC(NC(=O)N2CCC(C(N)=O)CC2)C1 | {
"ESOL (logS)": -4.7138029999999995,
"LogP": 1.8620999999999999,
"Molecular Weight": 281.40000000000003,
"QED": 0.828221777457981
} | C15H27N3O2 | ['[8*]CC', '[15*]C1CCCC([15*])C1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC([15*])C1', ['5', '15']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]CC', '[15*]C1CCCC([15*])C1', ['8', '15']]] |
O=C(CCc1ccccc1F)NCCc1ccccn1 | {
"ESOL (logS)": -7.3530885999999995,
"LogP": 2.512200000000001,
"Molecular Weight": 272.323,
"QED": 0.877612983460918
} | C16H17FN2O | ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1c(CCC(=O)NCC(C)O)c(=O)oc2cc(O)ccc12 | {
"ESOL (logS)": -5.6841166,
"LogP": 1.2366199999999998,
"Molecular Weight": 305.33000000000004,
"QED": 0.7216368283397413
} | C16H19NO5 | ['[16*]c1c(C)c2ccc(O)cc2oc1=O', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]CC(C)O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)c2ccc(O)cc2oc1=O', ['8', '16']]] |
CC(C)(C#N)CCCSc1cnn[nH]1 | {
"ESOL (logS)": -5.9167686,
"LogP": 2.2267799999999998,
"Molecular Weight": 210.30600000000004,
"QED": 0.5975292462744555
} | C9H14N4S | ['[4*]CCCC(C)(C)C#N', '[11*]S[11*]', '[14*]c1cnn[nH]1'] | [['[4*]CCCC(C)(C)C#N', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1cnn[nH]1', ['11', '14']]] |
COCC(COc1cc(C(F)(F)F)nn1C)NCc1cc2ccccc2nc1Cl | {
"ESOL (logS)": -10.366003400000002,
"LogP": 3.824100000000003,
"Molecular Weight": 428.8420000000001,
"QED": 0.5525412674600517
} | C19H20ClF3N4O2 | ['[3*]OC', '[4*]CC([4*])C[4*]', '[3*]O[3*]', '[14*]c1cc([14*])n(C)n1', '[8*]C(F)(F)F', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc2ccccc2nc1Cl'] | [['[3*]OC', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])n(C)n1', ['3', '14']], ['[4*]CC([4*])C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(F)(F)F', '[14*]c1cc([14*])n(C)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cc2cc... |
O=C(NC1CCc2nnc(Cc3ccccc3)n2C1)C1CCCCC1 | {
"ESOL (logS)": -6.382947000000002,
"LogP": 2.880200000000001,
"Molecular Weight": 338.4550000000002,
"QED": 0.932371903485341
} | C20H26N4O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nnc2n1CC([15*])CC2', '[8*]C[8*]', '[16*]c1ccccc1', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc2n1CC([15*])CC2', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCCC1', ['6', '15']], ['[8*]C[8*]', '[14*]c1nnc2n1CC([15*])CC2', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc(N2CCN(C(=O)c3cnn4c(C(F)F)cc(-c5ccccc5)nc34)CC2)c1C | {
"ESOL (logS)": -8.426677400000004,
"LogP": 4.913140000000005,
"Molecular Weight": 461.51600000000025,
"QED": 0.4332974123145609
} | C26H25F2N5O | ['[16*]c1cccc(C)c1C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1cc([14*])n2ncc([16*])c2n1', '[8*]C(F)F', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(C)c1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])n2ncc([16*])c2n1', ['6', '16']], ['[8*]C(F)F', '[14*]c1cc([14*])n2ncc([16*])c2n1', ['8', '14']], ['[14*]c1cc([14*])n2ncc([16*])c2n1', '[16*]c1ccccc1', ['14', '16']]] |
CC(NC(=O)NC1(CO)CCCC1)c1cccc(-n2cncn2)c1 | {
"ESOL (logS)": -6.2718428,
"LogP": 1.9325999999999999,
"Molecular Weight": 329.404,
"QED": 0.7814207930253918
} | C17H23N5O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[8*]CO', '[16*]c1cccc([16*])c1', '[9*]n1cncn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[8*]CO', '[15*]C1([15*])CCCC1', ['8', '15']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1cccc([16*])... |
COc1cc(/C=C/C(=O)Nc2ccccc2O)ccc1O | {
"ESOL (logS)": -5.844582800000001,
"LogP": 2.7583000000000006,
"Molecular Weight": 285.29900000000004,
"QED": 0.5959184943155126
} | C16H15NO4 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[16*]c1ccccc1O'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1O', ['5', '16']], ['[7*]=Cc1ccc(O)c([16*])c1', '[1*]C(=O)C=[7*]', ['7', '7']]] |
CN1CCCc2nc3ccccc3n2C1 | {
"ESOL (logS)": -2.0691266,
"LogP": 1.8718,
"Molecular Weight": 201.273,
"QED": 0.6485323325936686
} | C12H15N3 | ['CN1CCCc2nc3ccccc3n2C1'] | [] |
Cc1[nH]ccc1C(=O)Nc1cccn(Cc2ccccc2)c1=O | {
"ESOL (logS)": -6.130403200000001,
"LogP": 2.785420000000001,
"Molecular Weight": 307.35300000000007,
"QED": 0.7780655960269526
} | C18H17N3O2 | ['[16*]c1cc[nH]c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cccc([16*])c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cccc([16*])c1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc[nH]c1C', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccc([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CC[C@@H]2NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCCNC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)N(C)C2=O)cc1 | {
"ESOL (logS)": -14.4788928,
"LogP": 0.3025000000000053,
"Molecular Weight": 851.0189999999999,
"QED": 0.07081955834091898
} | C42H62N10O9 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]CC[8*]', '[13*][C@@H]1NC(=O)[C@H]([15*])CCCCNC(=O)[C@H]([13*])NC(=O)[C@H](C)N(C)C(=O)[C@H]([13*])NC1=O', '[8*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*][C@@H](CCCN=C(N)N)C(=O)O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H](CCCN=C(N)N)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[13*][C@@H]1NC(=O)[C@H]([15*])CCCCNC(=O)[C@H]([13*])NC(=O)[C@H](C)N(C)C(=O)[C@H]([13*])NC1=O', ['5', '15']],... |
CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)CCCCC[n+]2ccccc2)CSC1.[Br-] | {
"ESOL (logS)": -27.331932800000004,
"LogP": 5.802600000000005,
"Molecular Weight": 685.8540000000003,
"QED": 0.0720837963037639
} | C35H61BrN2O4S | ['[4*]CCCCCCCCCCCCCCCCCC', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1([15*])CSC1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)CCCCC[n+]1ccccc1', '[Br-]'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCC[n+]1ccccc1', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CCCCCCCCCCCCCCCCCC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CSC1', ['8', ... |
COc1cccc(OCC(=O)NCCc2c[nH]c3ccccc23)c1 | {
"ESOL (logS)": -8.537101999999999,
"LogP": 2.9142,
"Molecular Weight": 324.38,
"QED": 0.7022493683736315
} | C19H20N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
CCC(C)N1CC23C=CC(O2)C(C(=O)OC)C3C1=O | {
"ESOL (logS)": -3.9070527999999993,
"LogP": 0.7398999999999998,
"Molecular Weight": 265.30899999999997,
"QED": 0.5576863645073772
} | C14H19NO4 | ['[8*]C(C)CC', '[10*]N1CC23C=CC(O2)C([15*])C3C1=O', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[10*]N1CC23C=CC(O2)C([15*])C3C1=O', ['6', '15']], ['[8*]C(C)CC', '[10*]N1CC23C=CC(O2)C([15*])C3C1=O', ['8', '10']]] |
Cc1ccc(C2SCC(=O)N2NCc2nc3ccc(Br)cc3c(=O)n2-c2nc(-c3ccc(Cl)cc3)cs2)cc1 | {
"ESOL (logS)": -11.750561600000003,
"LogP": 6.512320000000004,
"Molecular Weight": 639.0000000000002,
"QED": 0.22844650607704545
} | C28H21BrClN5O2S2 | ['[16*]c1ccc(C)cc1', '[8*]CNN1C(=O)CSC1[13*]', '[9*]n1c([14*])nc2ccc(Br)cc2c1=O', '[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1'] | [['[8*]CNN1C(=O)CSC1[13*]', '[9*]n1c([14*])nc2ccc(Br)cc2c1=O', ['8', '14']], ['[9*]n1c([14*])nc2ccc(Br)cc2c1=O', '[14*]c1csc([14*])n1', ['9', '14']], ['[8*]CNN1C(=O)CSC1[13*]', '[16*]c1ccc(C)cc1', ['13', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cn1cccc1C(=O)CN1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -4.6897762,
"LogP": 0.8199999999999996,
"Molecular Weight": 285.35100000000006,
"QED": 0.7785485269384115
} | C15H19N5O | ['[14*]c1cccn1C', '[4*]CC([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[4*]CC([6*])=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[4*]CC([6*])=O', '[14*]c1cccn1C', ['6', '14']]] |
CCn1cnnc1CNC(=O)c1cccc(OCc2ccccc2)c1 | {
"ESOL (logS)": -8.478059,
"LogP": 2.8070000000000004,
"Molecular Weight": 336.39500000000004,
"QED": 0.7202078899180777
} | C19H20N4O2 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14... |
CC1(/C=N/NC2=NCCN2)c2ccccc2C(C)(/C=N/NC2=NCCN2)c2ccccc21.Cl.Cl | {
"ESOL (logS)": -6.707713200000002,
"LogP": 2.5248000000000017,
"Molecular Weight": 501.4660000000002,
"QED": 0.38253410520041664
} | C24H30Cl2N8 | ['CC1(/C=N/NC2=NCCN2)c2ccccc2C(C)(/C=N/NC2=NCCN2)c2ccccc21', 'Cl', 'Cl'] | [] |
O=C(Nc1ccccc1)C1=CC2(CCNCC2)c2ccccc21 | {
"ESOL (logS)": -5.049641600000001,
"LogP": 3.3435000000000015,
"Molecular Weight": 304.393,
"QED": 0.8931778272589779
} | C20H20N2O | ['[1*]C(=O)C1=CC2(CCNCC2)c2ccccc21', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=CC2(CCNCC2)c2ccccc21', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
C[C@H]1SCCC[C@]1(Nc1ccc(Cl)cc1)C(=O)[O-] | {
"ESOL (logS)": -4.8540285999999995,
"LogP": 2.1560999999999995,
"Molecular Weight": 284.78800000000007,
"QED": 0.9240646489195539
} | C13H15ClNO2S- | ['[15*]C1([15*])CCCS[C@@H]1C', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1', '[6*]C(=O)[O-]'] | [['[15*]C1([15*])CCCS[C@@H]1C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[6*]C(=O)[O-]', '[15*]C1([15*])CCCS[C@@H]1C', ['6', '15']]] |
Cc1cc(OCC(=O)OCC(=O)NC(C)(C)C)ccc1Cl | {
"ESOL (logS)": -6.7210678,
"LogP": 2.48512,
"Molecular Weight": 313.78099999999995,
"QED": 0.8482361730639085
} | C15H20ClNO4 | ['[16*]c1ccc(Cl)c(C)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)c(C)c1', ['3', '16']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']]] |
CC(=O)NC1CCCN(c2ccc3cccc(Br)c3n2)C1 | {
"ESOL (logS)": -5.169498800000001,
"LogP": 3.1022000000000016,
"Molecular Weight": 348.2440000000001,
"QED": 0.9071985823606706
} | C16H18BrN3O | ['[1*]C(C)=O', '[5*]N[5*]', '[5*]N1CCCC([15*])C1', '[14*]c1ccc2cccc(Br)c2n1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCCC([15*])C1', '[14*]c1ccc2cccc(Br)c2n1', ['5', '14']], ['[5*]N[5*]', '[5*]N1CCCC([15*])C1', ['5', '15']]] |
N#Cc1ccccc1NC(=O)CC1CC2CCC1C2 | {
"ESOL (logS)": -5.532405000000001,
"LogP": 3.323080000000002,
"Molecular Weight": 254.3329999999999,
"QED": 0.899144246662112
} | C16H18N2O | ['[16*]c1ccccc1C#N', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CC2CCC1C2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1C#N', ['5', '16']], ['[1*]C(=O)C[8*]', '[15*]C1CC2CCC1C2', ['8', '15']]] |
C=CC(C)(C)[C@@]12CCN(C)[C@@H]1N(CC=C(C)C)c1cc(Br)ccc12 | {
"ESOL (logS)": -8.450709200000006,
"LogP": 5.346900000000006,
"Molecular Weight": 389.38100000000003,
"QED": 0.641080989886948
} | C21H29BrN2 | ['[8*]C(C)(C)C=C', '[5*]N1c2cc(Br)ccc2[C@]2([15*])CCN(C)[C@H]12', '[4*]CC=[7*]', '[7*]=C(C)C'] | [['[4*]CC=[7*]', '[5*]N1c2cc(Br)ccc2[C@]2([15*])CCN(C)[C@H]12', ['4', '5']], ['[4*]CC=[7*]', '[7*]=C(C)C', ['7', '7']], ['[8*]C(C)(C)C=C', '[5*]N1c2cc(Br)ccc2[C@]2([15*])CCN(C)[C@H]12', ['8', '15']]] |
CCCNC(=O)c1ccc2c(c1)N1C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C1C2 | {
"ESOL (logS)": -7.693681400000002,
"LogP": 3.7796800000000026,
"Molecular Weight": 458.46500000000015,
"QED": 0.7061497545296876
} | C22H17F3N4O2S | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1C(=O)C2Cc3ccc([16*])cc3N2C1=S', '[16*]c1ccc(C#N)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1C(=O)C2Cc3ccc([16*])cc3N2C1=S', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(C#N)c([16*])c1', ['8', '16']], ['[10*]N1C(=O)C2Cc3ccc([16*])cc3N2C1=S', '[16*]c1ccc(C#N)c([16*])c1', ['10', '16']]] |
CCOc1ccc(S(=O)(=O)Nc2cc(Sc3nc[nH]n3)c3oc(=O)sc3c2)cc1 | {
"ESOL (logS)": -9.180921600000001,
"LogP": 3.3233000000000015,
"Molecular Weight": 450.52300000000014,
"QED": 0.4389030810814147
} | C17H14N4O5S3 | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1cc([16*])c2oc(=O)sc2c1', '[11*]S[11*]', '[14*]c1nc[nH]n1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc([16*])c2oc(=O)sc2c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc[nH]n1', ['11', '14']], ['[11*]S[11*]', '[16*]c1cc([16*])c2oc(=O)sc2c1', ... |
Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1 | {
"ESOL (logS)": -7.572279600000002,
"LogP": 4.282320000000002,
"Molecular Weight": 430.39000000000016,
"QED": 0.49212489650157043
} | C20H17F3N6O2 | ['[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cnc(N)nc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cnc(N)nc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)... |
Cc1sc(NC(=O)N2CCC(C(N)=O)CC2)c(C#N)c1C | {
"ESOL (logS)": -4.0620908,
"LogP": 1.96582,
"Molecular Weight": 306.39099999999996,
"QED": 0.8732598016283898
} | C14H18N4O2S | ['[14*]c1sc(C)c(C)c1C#N', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1C#N', ['5', '14']], ['[6*]C(N)=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CCOC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1 | {
"ESOL (logS)": -7.220929800000001,
"LogP": 3.475920000000002,
"Molecular Weight": 304.371,
"QED": 0.4786354068270095
} | C15H16N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1cc(C)nc([14*])n1', '[11*]SC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(C)nc([14*])n1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]SC', '[14*]c1cc(C)nc([14*])n1', ['11', '14']]] |
Cc1cn([C@H]2C=C[C@@H](COC(=O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3N=[N+]=[N-])O2)c(=O)[nH]c1=O | {
"ESOL (logS)": -7.478630200000002,
"LogP": 0.276840000000001,
"Molecular Weight": 517.4550000000003,
"QED": 0.16931280010931876
} | C21H23N7O9 | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@@H]1C=C[C@H]([13*])O1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@H]1C[C@H](N=[N+]=[N-])[C@@H]([13*])O1', '[9*]n1cc(C)c(=O)[nH]c1=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*][C@@H]1C=C[C@H]([13*])O1', ['8', '13']], ['[4*]C[8*]', '[13*][C@H]1C[C@H](N=[N+]=[N-])[C@@H]([13*])O1', ['8', '13']], ['[9*]n1cc(C)... |
CCC(CC)c1nnc(NC(=O)N2CCOC(C)C2)s1 | {
"ESOL (logS)": -5.951563400000001,
"LogP": 2.694300000000001,
"Molecular Weight": 298.41200000000003,
"QED": 0.9277318342177371
} | C13H22N4O2S | ['[8*]C(CC)CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCOC(C)C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOC(C)C1', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(CC)CC', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CCCn1nc(-c2ccc(OC)c(F)c2)cc(CC#N)c1=O | {
"ESOL (logS)": -6.674660600000001,
"LogP": 2.5340800000000003,
"Molecular Weight": 301.321,
"QED": 0.85076279567855
} | C16H16FN3O2 | ['[8*]CCC', '[9*]n1nc([14*])cc([16*])c1=O', '[16*]c1ccc([16*])c(F)c1', '[3*]OC', '[8*]CC#N'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[8*]CCC', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '9']], ['[8*]CC#N', '[9*]n1nc([14*])cc([16*])c1=O', ['8', '16']], ['[9*]n1nc([14*])cc([16*])c1=O', '[16*]c1ccc([16*])c(F)c1', ['14', '16']]] |
O=C(CC(=O)c1ccccc1Cl)C(=O)N1CCN(C(=O)C(=O)CC(=O)c2ccccc2Cl)CC1 | {
"ESOL (logS)": -10.153061600000003,
"LogP": 2.648200000000001,
"Molecular Weight": 503.3380000000003,
"QED": 0.3114698581617729
} | C24H20Cl2N2O6 | ['[1*]C(=O)C(=O)CC([6*])=O', '[16*]c1ccccc1Cl', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C(=O)CC([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C(=O)CC([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C(=O)CC([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C(=O)CC([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[1*]C(=O)C(=O)CC([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
O=C(NCCOc1ccccc1)c1ccc2[nH]cnc2c1 | {
"ESOL (logS)": -6.448324000000001,
"LogP": 2.3717000000000006,
"Molecular Weight": 281.31500000000005,
"QED": 0.7055144742988767
} | C16H15N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1', '[16*]c1ccc2[nH]cnc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2[nH]cnc2c1', ['6', '16']]] |
CC(=O)Nc1cccc(NCC(O)c2ccc(C)cc2C)c1 | {
"ESOL (logS)": -7.140617400000002,
"LogP": 3.4073400000000023,
"Molecular Weight": 298.386,
"QED": 0.7924877764297436
} | C18H22N2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(C)cc1C'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(C)cc1C', ['8', '16']]] |
CCOC(=O)C1CCCN(S(=O)(=O)c2c(C)cc(C)cc2C)C1 | {
"ESOL (logS)": -6.263299200000001,
"LogP": 2.575660000000001,
"Molecular Weight": 339.4570000000001,
"QED": 0.7910621188751107
} | C17H25NO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1c(C)cc(C)cc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1c(C)cc(C)cc1C', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
CC(NCc1ccc(C#N)cc1)C(=O)N1CCc2ccccc21 | {
"ESOL (logS)": -6.083540600000001,
"LogP": 2.625680000000001,
"Molecular Weight": 305.381,
"QED": 0.9444617353908905
} | C19H19N3O | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C#N)cc1', '[5*]N1CCc2ccccc21'] | [['[1*]C(=O)C([4*])C', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1', ['8', '16']]] |
Nc1nc2cc3c(cc2s1)C[C@H]1[C@@H]2CCCC[C@]32CCN1CC1CC1 | {
"ESOL (logS)": -5.920464000000004,
"LogP": 4.346900000000004,
"Molecular Weight": 353.53500000000014,
"QED": 0.8727591346241307
} | C21H27N3S | ['[5*]N1CC[C@]23CCCC[C@H]2[C@@H]1Cc1cc2sc(N)nc2cc13', '[4*]C[8*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CC[C@]23CCCC[C@H]2[C@@H]1Cc1cc2sc(N)nc2cc13', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
CCn1cc(C(=O)NCCOC)c2cc(OC)c(OC)cc2c1=O | {
"ESOL (logS)": -7.5224304,
"LogP": 1.4148,
"Molecular Weight": 334.37200000000007,
"QED": 0.7748032351758015
} | C17H22N2O5 | ['[8*]CC', '[9*]n1cc([16*])c2cc([16*])c([16*])cc2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]OC', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[9*]n1cc([16*])c2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[3*]OC', '[9*]n1cc([16*])c2cc([16*])c([16*])cc2c1=O', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2cc([16*])c([16*])cc2... |
CC(C)C[C@H](NC(=O)CCN)c1cc(C(F)(F)F)ccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1 | {
"ESOL (logS)": -15.107165800000002,
"LogP": 5.446700000000004,
"Molecular Weight": 670.6039999999998,
"QED": 0.33181668432166433
} | C32H40Cl2F3N5O3 | ['[4*][C@H]([8*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)CCN', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCN([5*])CC1', '[1*]C(=O)[C@H]([8*])C[8*]', '[16*]c1ccc(Cl)cc1Cl', '[10*]N1CCCC1=O'] | [['[1*]C(=O)CCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([8*])C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*][C@H]([8*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C(=O)[C@H]([8*])C[8*]', '[10*]N1CCCC1=O', ['8', '10']], ['[4*][C@H]([8*])CC(C)C', '[1... |
CCOC(=O)C1CCN(C(=O)Cn2nccc2C)CC1 | {
"ESOL (logS)": -4.8276366,
"LogP": 0.9932199999999993,
"Molecular Weight": 279.34000000000003,
"QED": 0.771106636862399
} | C14H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[9*]n1nccc1C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[9*]n1nccc1C', ['8', '9']]] |
CC1CCCN(C(=O)c2cccnc2OCC(F)F)C1 | {
"ESOL (logS)": -6.001185200000001,
"LogP": 2.597600000000001,
"Molecular Weight": 284.30600000000004,
"QED": 0.853184421565469
} | C14H18F2N2O2 | ['[5*]N1CCCC(C)C1', '[1*]C([6*])=O', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1ncccc1[16*]', ['6', '16']]] |
CCOC(=O)[C@H](C)[NH2+]Cc1cc(C)c(F)c(C)c1 | {
"ESOL (logS)": -5.8370652,
"LogP": 1.45754,
"Molecular Weight": 254.32499999999996,
"QED": 0.8083331812678286
} | C14H21FNO2+ | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])C', '[5*][NH2+][5*]', '[4*]C[8*]', '[16*]c1cc(C)c(F)c(C)c1'] | [['[1*]C(=O)[C@@H]([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cc(C)c(F)c(C)c1', ['8', '16']]] |
CC(NC(=O)N(C)CCOc1ccc(F)cc1)c1ccncc1 | {
"ESOL (logS)": -7.874979800000001,
"LogP": 3.002100000000002,
"Molecular Weight": 317.364,
"QED": 0.8908724104566572
} | C17H20FN3O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(F)cc1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']]] |
CC(=O)Nc1ccc(OC(=O)N2CCCC2)cc1 | {
"ESOL (logS)": -4.0062964,
"LogP": 2.2396000000000003,
"Molecular Weight": 248.28199999999993,
"QED": 0.87276206725584
} | C13H16N2O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
Cc1nc2c(cnn2C(C)C)cc1C(=O)N1CCC(C)CC1C | {
"ESOL (logS)": -5.261653200000001,
"LogP": 3.5812200000000027,
"Molecular Weight": 314.43300000000005,
"QED": 0.8510523243849987
} | C18H26N4O | ['[9*]n1ncc2cc([16*])c(C)nc21', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N1CCC(C)CC1C'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1C', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2cc([16*])c(C)nc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2cc([16*])c(C)nc21', ['8', '9']]] |
O=C(O)C(F)(F)F.O=C(c1ccco1)N1C[C@H]2CCCN(Cc3ccc(F)cc3)[C@H]2C1 | {
"ESOL (logS)": -6.859753800000003,
"LogP": 3.7886000000000033,
"Molecular Weight": 442.4090000000003,
"QED": 0.7326809909996763
} | C21H22F4N2O4 | ['O=C(O)C(F)(F)F', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N1C[C@H]2CCCN([5*])[C@H]2C1', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]2CCCN([5*])[C@H]2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1C[C@H]2CCCN([5*])[C@H]2C1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CC1CCN(C(=O)COC(=O)c2ccoc2)c2ccccc2S1 | {
"ESOL (logS)": -5.897593600000001,
"LogP": 3.353900000000002,
"Molecular Weight": 331.39300000000003,
"QED": 0.8072928455124391
} | C17H17NO4S | ['[5*]N1CCC(C)Sc2ccccc21', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccoc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCC(C)Sc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccoc1', ['6', '16']]] |
Cc1cc(C(=O)NCC(=O)Nc2ccc3c(c2)OCO3)n(C)n1 | {
"ESOL (logS)": -4.753368999999999,
"LogP": 0.8257199999999996,
"Molecular Weight": 316.31700000000006,
"QED": 0.8709005724749153
} | C15H16N4O4 | ['[14*]c1cc(C)nn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)nn1C', ['6', '14']]] |
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)N1CCC[C@H](C)C1 | {
"ESOL (logS)": -6.955289400000002,
"LogP": 3.1320000000000014,
"Molecular Weight": 394.5370000000002,
"QED": 0.7868581319867093
} | C20H30N2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCCCCC1', '[1*]C([6*])=O', '[5*]N1CCC[C@H](C)C1'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H](C)C1', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N1CCCCCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['6', '16']]] |
CNC(=O)[C@H]1O[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -6.102976399999999,
"LogP": 0.40819999999999884,
"Molecular Weight": 510.29200000000003,
"QED": 0.36302812776745697
} | C18H19IN6O4 | ['[5*]NC', '[1*]C([6*])=O', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(I)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[1*]C([6*])=O', '[13*][C@H]1O[C@H]([13*])[C@@H](O)[C@@H]1O', ['6', '13']], ['[4*]C[8*]', '[16*]c1cccc(I)c1', ['8', '16']], ['[9*]n1cnc2c([14*])ncnc21', '[13*][C@H]1O[C@H]([13*])[C@... |
CC(C)CNC(=O)c1cccc(Oc2cnccn2)c1 | {
"ESOL (logS)": -6.5646450000000005,
"LogP": 2.654700000000001,
"Molecular Weight": 271.32,
"QED": 0.9076325043003892
} | C15H17N3O2 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cnccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CCn1cnnc1CNC(=O)C1CCN(c2cc(C)cc(C)c2)C1=O | {
"ESOL (logS)": -6.2587812,
"LogP": 1.5841399999999992,
"Molecular Weight": 341.4150000000001,
"QED": 0.8375881584521175
} | C18H23N5O2 | ['[8*]CC', '[9*]n1cnnc1[14*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', '[16*]c1cc(C)cc(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CCC([15*])C1=O', ['6', '15']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1cnnc1[14*]', ['8', '14']], ['[10*]N1CCC([15*])C1=O', '[16*]c1cc(C)cc(C)c1', ['10', '16']]] |
CC(c1ccncc1)N(C)S(=O)(=O)c1cccs1 | {
"ESOL (logS)": -5.877442,
"LogP": 2.524800000000001,
"Molecular Weight": 282.39,
"QED": 0.8655419718853685
} | C12H14N2O2S2 | ['[4*]C([8*])C', '[16*]c1ccncc1', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cccs1'] | [['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[4*]C([8*])C', '[16*]c1ccncc1', ['8', '16']]] |
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