smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc([C@@H]2c3cc4c(cc3[C@H](OC(=O)c3cn(C)cn3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC | {
"ESOL (logS)": -8.688224000000002,
"LogP": 3.0074000000000005,
"Molecular Weight": 522.5100000000003,
"QED": 0.44740258524543625
} | C27H26N2O9 | ['[3*]OC', '[3*]O[C@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', '[1*]C([6*])=O', '[14*]c1cn(C)cn1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]O[C@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', ['1', '3']], ['[3*]OC', '[3*]O[C@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@H]21)OCO3', ['3', '16']], ['[3*]OC', '[3*]O[C@H]1c2cc3c(cc2[C@@H](c2cc([16*])c([16*])c([16*])c2)[C@H]2C(=O)OC[C@@... |
CC(C)CCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21 | {
"ESOL (logS)": -6.491881200000002,
"LogP": 3.0439000000000016,
"Molecular Weight": 339.3910000000001,
"QED": 0.9300676399225299
} | C20H21NO4 | ['CC(C)CCN1C(=O)C(O)(c2ccc3c(c2)OCO3)c2ccccc21'] | [] |
COc1ccc(-n2nnnc2SCCC#N)cc1 | {
"ESOL (logS)": -5.7544304,
"LogP": 1.67668,
"Molecular Weight": 261.31,
"QED": 0.601681631158039
} | C11H11N5OS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nnnc1[14*]', '[11*]S[11*]', '[4*]CCC#N'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC#N', '[11*]S[11*]', ['4', '11']], ['[9*]n1nnnc1[14*]', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1nnnc1[14*]', ['11', '14']]] |
Cc1nc(C(C)Nc2nc3c(s2)c(C)nn3C)n[nH]1 | {
"ESOL (logS)": -4.406452599999999,
"LogP": 1.9378399999999996,
"Molecular Weight": 277.35699999999997,
"QED": 0.7639533633418946
} | C11H15N7S | ['[14*]c1n[nH]c(C)n1', '[4*]C([8*])C', '[5*]N[5*]', '[14*]c1nc2c(s1)c(C)nn2C'] | [['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)c(C)nn2C', ['5', '14']], ['[4*]C([8*])C', '[14*]c1n[nH]c(C)n1', ['8', '14']]] |
CCOC(=O)c1c(C)[nH]c(C(=O)N(C)Cc2cccc(Cl)c2)c1C | {
"ESOL (logS)": -7.791065200000002,
"LogP": 3.7338400000000025,
"Molecular Weight": 348.83000000000004,
"QED": 0.8372112094039685
} | C18H21ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C)c([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc... |
C=CCNC(=O)c1ccc(NC(=O)CSc2ccncc2)cc1 | {
"ESOL (logS)": -8.372701800000002,
"LogP": 2.728200000000001,
"Molecular Weight": 327.409,
"QED": 0.6058021688455482
} | C17H17N3O2S | ['[4*]CC=C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[11*]S[11*]', '[16*]c1ccncc1', ['... |
CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(S(=O)(=O)N(C)C)ccc3N2)c1=O | {
"ESOL (logS)": -9.245290400000002,
"LogP": 2.5347999999999997,
"Molecular Weight": 551.6720000000003,
"QED": 0.4546326111837902
} | C22H25N5O6S3 | ['[8*]CCC(C)C', '[9*]n1nc([14*])c(O)c(C2=NS(=O)(=O)c3cc(S([12*])(=O)=O)ccc3N2)c1=O', '[14*]c1cccs1', '[5*]N(C)C'] | [['[5*]N(C)C', '[9*]n1nc([14*])c(O)c(C2=NS(=O)(=O)c3cc(S([12*])(=O)=O)ccc3N2)c1=O', ['5', '12']], ['[8*]CCC(C)C', '[9*]n1nc([14*])c(O)c(C2=NS(=O)(=O)c3cc(S([12*])(=O)=O)ccc3N2)c1=O', ['8', '9']], ['[9*]n1nc([14*])c(O)c(C2=NS(=O)(=O)c3cc(S([12*])(=O)=O)ccc3N2)c1=O', '[14*]c1cccs1', ['14', '14']]] |
O=[S@@](CCCc1ccccc1)Cc1cccc(F)c1 | {
"ESOL (logS)": -8.263067200000002,
"LogP": 3.707200000000003,
"Molecular Weight": 276.37600000000003,
"QED": 0.7858407540802674
} | C16H17FOS | ['[8*]CCC[S@](=O)C[8*]', '[16*]c1ccccc1', '[16*]c1cccc(F)c1'] | [['[8*]CCC[S@](=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]CCC[S@](=O)C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
COc1cc(C#N)ccc1OCCN1CCn2c(nn(C)c2=O)C1 | {
"ESOL (logS)": -5.2787404,
"LogP": 0.3566799999999999,
"Molecular Weight": 329.36000000000007,
"QED": 0.7871081564747807
} | C16H19N5O3 | ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCn2c(nn(C)c2=O)C1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCn2c(nn(C)c2=O)C1', ['4', '5']]] |
Cc1cnc(NCCCCc2nc(C)cs2)c([N+](=O)[O-])c1 | {
"ESOL (logS)": -8.661326400000002,
"LogP": 3.4979400000000025,
"Molecular Weight": 306.391,
"QED": 0.4808202736856155
} | C14H18N4O2S | ['[14*]c1ncc(C)cc1[N+](=O)[O-]', '[5*]N[5*]', '[4*]CCCC[8*]', '[14*]c1nc(C)cs1'] | [['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc(C)cc1[N+](=O)[O-]', ['5', '14']], ['[4*]CCCC[8*]', '[14*]c1nc(C)cs1', ['8', '14']]] |
O=C(Cn1c(=O)[nH]c2ccccc21)OCCNC(=O)c1ccncc1 | {
"ESOL (logS)": -6.301715799999998,
"LogP": 0.6977999999999986,
"Molecular Weight": 340.33900000000006,
"QED": 0.5073770550157113
} | C17H16N4O4 | ['[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc21', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)[nH]c2ccccc21', ['8', '9']]] |
CCC(=O)Nc1ccc(-n2cnc3ccccc32)nc1 | {
"ESOL (logS)": -5.125554800000001,
"LogP": 2.769000000000001,
"Molecular Weight": 266.304,
"QED": 0.7925930541832985
} | C15H14N4O | ['[1*]C(=O)CC', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[9*]n1cnc2ccccc21'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[9*]n1cnc2ccccc21', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
COc1ccc(C23CC2CN(CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1C(F)(F)F | {
"ESOL (logS)": -11.165861600000003,
"LogP": 4.561620000000004,
"Molecular Weight": 493.5550000000002,
"QED": 0.33657503020502877
} | C23H26F3N5O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N1CC2CC2([15*])C1', '[4*]CCC[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[14*]c1ocnc1C', '[8*]C(F)(F)F'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CC2CC2([15*])C1', ['4', '5']], ['[4*]CCC[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[14*]c1ocnc1C', ['14'... |
COc1ccccc1CN1CC(C(=O)NCC2(O)CCCCC2)CCC1=O | {
"ESOL (logS)": -7.620258200000001,
"LogP": 2.2451999999999996,
"Molecular Weight": 374.4810000000003,
"QED": 0.8004507438557783
} | C21H30N2O4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[8*]C[8*]', '[10*]N1CC([15*])CCC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1(O)CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CCC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CCC1=O', ['8', '10']], ['[4*]C[8*]', '[15*]C1(O)CCCCC1', ['8', '15']], ['[8*]C[8*]', '[16*]c1ccccc1... |
CC(C)(C)NS(=O)(=O)c1ccc(C(=O)OC2CCCC2)o1 | {
"ESOL (logS)": -5.906578200000002,
"LogP": 2.455800000000001,
"Molecular Weight": 315.39100000000013,
"QED": 0.8625929423755836
} | C14H21NO5S | ['[4*]C(C)(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])o1', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([14*])o1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([14*])o1', ['6', '14']]] |
CSc1ccccc1C(=O)NCCc1csc(-n2cccn2)n1 | {
"ESOL (logS)": -7.858299000000001,
"LogP": 3.023200000000001,
"Molecular Weight": 344.465,
"QED": 0.6984343479542673
} | C16H16N4OS2 | ['[11*]SC', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1csc([14*])n1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[9*]n1cccn1', '[14*]c1csc([14*])n1', ['9', '14']], ['[11*]SC', '[16*]c1ccccc1[16*]', ['11', '16']]] |
CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)[C@H](C)CC)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](OC(=O)CCC)C[C@](C)(OC(C)=O)[C@H]21 | {
"ESOL (logS)": -15.848137600000003,
"LogP": 4.007800000000003,
"Molecular Weight": 652.7780000000001,
"QED": 0.11973385375267462
} | C34H52O12 | ['[1*]C(=O)CCCCCCC', '[3*]O[3*]', '[15*][C@H]1[C@H]2C(=C(C)[C@@H]1[15*])[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H]([15*])C[C@@]2([15*])C', '[3*]O[3*]', '[1*]C(=O)[C@H](C)CC', '[3*]O[3*]', '[1*]C(=O)CCC', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)CCCCCCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](C)CC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1[C@H]2C(=C(C)[C@@H]1[15*])[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H]([15*])C[C@@]2([15*])C', ['3', '4']], ['[3*]O[3... |
CC(NC(=O)c1cc2c(=O)n(C)ccc2n1C)c1ccccc1 | {
"ESOL (logS)": -5.1399278,
"LogP": 2.3680000000000003,
"Molecular Weight": 309.36899999999997,
"QED": 0.8073197033409335
} | C18H19N3O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(=O)n(C)ccc2n1C', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(=O)n(C)ccc2n1C', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
O=c1[nH]ncc(NCc2ccc(OC3CCCC3)cc2)c1Cl | {
"ESOL (logS)": -7.2414944000000006,
"LogP": 3.3568000000000016,
"Molecular Weight": 319.7919999999999,
"QED": 0.8865047009034446
} | C16H18ClN3O2 | ['[16*]c1cn[nH]c(=O)c1Cl', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[15*]C1CCCC1'] | [['[3*]O[3*]', '[15*]C1CCCC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cn[nH]c(=O)c1Cl', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
NC(=O)c1cccc(CNC(=O)c2ccc(-n3cncn3)cc2)c1 | {
"ESOL (logS)": -5.886913999999999,
"LogP": 1.2961999999999998,
"Molecular Weight": 321.34,
"QED": 0.7388873621895399
} | C17H15N5O2 | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1ccccc1S(=O)(=O)/C=C/c1cccc(F)c1 | {
"ESOL (logS)": -6.480159200000001,
"LogP": 3.278900000000002,
"Molecular Weight": 292.331,
"QED": 0.8682698894037334
} | C15H13FO3S | ['[3*]OC', '[16*]c1ccccc1S(=O)(=O)/C=C/c1cccc(F)c1'] | [['[3*]OC', '[16*]c1ccccc1S(=O)(=O)/C=C/c1cccc(F)c1', ['3', '16']]] |
CCOC(=O)c1cccc(OC(=O)CCNC(=O)c2ccc(Cl)cc2)c1 | {
"ESOL (logS)": -8.996595600000001,
"LogP": 3.2422000000000013,
"Molecular Weight": 375.808,
"QED": 0.5930929329149253
} | C19H18ClNO5 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '1... |
Cc1n[nH]c(=O)nc1Nc1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -4.194806999999999,
"LogP": 2.52372,
"Molecular Weight": 271.10699999999997,
"QED": 0.8799694617559215
} | C10H8Cl2N4O | ['[14*]c1nc(=O)[nH]nc1C', '[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[5*]N[5*]', '[14*]c1nc(=O)[nH]nc1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', ['5', '16']]] |
O=C(CCC(=O)c1ccc2c(c1)OCCCO2)NC1CCCC1 | {
"ESOL (logS)": -6.985635000000001,
"LogP": 2.869600000000001,
"Molecular Weight": 317.3850000000001,
"QED": 0.8482042315177684
} | C18H23NO4 | ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc2c(c1)OCCCO2', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc2c(c1)OCCCO2', ['6', '16']]] |
CC(=O)c1ccc(NC(=O)c2cccc(OC(C)C)n2)cc1C | {
"ESOL (logS)": -7.4349234000000015,
"LogP": 3.6321200000000022,
"Molecular Weight": 312.369,
"QED": 0.8559882296497368
} | C18H20N2O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[6*]C(C)=O', '[16*]c1ccc([16*])c(C)c1', ['6', '16']]] |
CC(=O)C1=C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C | {
"ESOL (logS)": -3.5888712,
"LogP": 2.837200000000001,
"Molecular Weight": 218.29599999999994,
"QED": 0.6341108866448018
} | C14H18O2 | ['CC(=O)C1=C[C@@]2(C)C(=CC1=O)CCC[C@@H]2C'] | [] |
CCCOC(=O)C1NC(=O)N2C(C(=O)OCCC)C(C)(C)S[C@H]12 | {
"ESOL (logS)": -6.902705599999999,
"LogP": 1.5067,
"Molecular Weight": 344.433,
"QED": 0.7352989288020763
} | C15H24N2O5S | ['[4*]CCC', '[3*]O[3*]', '[1*]C([6*])=O', '[13*]C1NC(=O)N2C([13*])C(C)(C)S[C@H]12', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CCC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC', ['3', '4']], ['[1*]C([6*])=O', '[13*]C1NC(=O)N2C([13*])C(C)(C)S[C@H]12', ['6', '13']], ['[1*]C([6*])=O', '[13*]C1NC(=O)N2C([13*])C(C)(C)S[C@H]12', ['6', '13']]] |
COc1ccc(OP(=O)(NC(C)(C)C(=O)OCc2ccccc2)OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O)cc1 | {
"ESOL (logS)": -12.065786600000001,
"LogP": 1.254,
"Molecular Weight": 582.5430000000003,
"QED": 0.17872607884950442
} | C26H35N2O11P | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C(=O)C(C)(C)NP(=O)(O[3*])O[3*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C[8*]', '[13*][C@H]1OC(O)[C@H]([15*])[C@@H](O)[C@@H]1O', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C(C)(C)NP(=O)(O[3*])O[3*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C(C)(C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C(C)(C)NP(=O)(O[3*])O[3*]', '[16*]c1ccc([16*])cc... |
CC(CC#N)N(C)C(=O)Nc1cnn(CC(F)F)c1 | {
"ESOL (logS)": -6.0977506,
"LogP": 1.91408,
"Molecular Weight": 271.271,
"QED": 0.8885733484424402
} | C11H15F2N5O | ['[4*]C(C)CC#N', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(F)F'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CC#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(F)F', '[9*]n1cc([16*])cn1', ['8', '9']]] |
CN1C(=O)N(CO)[C@@H]2[C@@H]1N(CO)C(=O)N2CO | {
"ESOL (logS)": -1.5421726000000007,
"LogP": -2.406999999999998,
"Molecular Weight": 246.22299999999996,
"QED": 0.5139510870596077
} | C8H14N4O5 | ['[10*]N1C(=O)N([10*])[C@H]2[C@H]1N([10*])C(=O)N2C', '[8*]CO', '[8*]CO', '[8*]CO'] | [['[8*]CO', '[10*]N1C(=O)N([10*])[C@H]2[C@H]1N([10*])C(=O)N2C', ['8', '10']], ['[8*]CO', '[10*]N1C(=O)N([10*])[C@H]2[C@H]1N([10*])C(=O)N2C', ['8', '10']], ['[8*]CO', '[10*]N1C(=O)N([10*])[C@H]2[C@H]1N([10*])C(=O)N2C', ['8', '10']]] |
COCc1sc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)cc1C | {
"ESOL (logS)": -7.4366634000000005,
"LogP": 2.9323200000000007,
"Molecular Weight": 426.3390000000001,
"QED": 0.7664690103728806
} | C11H12BrN3O4S3 | ['[3*]OC', '[4*]C[8*]', '[12*]S(=O)(=O)c1cc(C)c([14*])s1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ncc(Br)s1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(C)c([14*])s1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc(Br)s1', ['5', '14']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1cc(C)c([14*])s1', ['8', '14']]] |
CN(C)CCN1C(=O)c2cccc3cc(/N=C\c4ccc(C#N)cc4)cc(c23)C1=O | {
"ESOL (logS)": -7.9483884000000025,
"LogP": 3.6196800000000025,
"Molecular Weight": 396.45000000000016,
"QED": 0.487520913496795
} | C24H20N4O2 | ['[5*]N(C)C', '[4*]CC[8*]', '[10*]N1C(=O)c2cccc3cc(/N=C\\c4ccc(C#N)cc4)cc(c23)C1=O'] | [['[4*]CC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[8*]', '[10*]N1C(=O)c2cccc3cc(/N=C\\c4ccc(C#N)cc4)cc(c23)C1=O', ['8', '10']]] |
NC(=O)C1CCN(C(=O)CCc2nc(-c3ccco3)no2)C1 | {
"ESOL (logS)": -5.340177200000001,
"LogP": 0.5959999999999994,
"Molecular Weight": 304.3060000000001,
"QED": 0.8642239995633594
} | C14H16N4O4 | ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', '[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccco1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCC([15*])C1', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CCC([15*])C1', ['6', '15']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
O=C(O)COc1cccc2c1CCC(C/C=C/C(O)Cc1ccccc1)C2 | {
"ESOL (logS)": -10.099057400000003,
"LogP": 3.804800000000003,
"Molecular Weight": 366.4570000000001,
"QED": 0.697485079465101
} | C23H26O4 | ['[4*]CC(=O)O', '[3*]O[3*]', '[15*]C1CCc2c([16*])cccc2C1', '[7*]=CC[8*]', '[7*]=CC(O)C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[15*]C1CCc2c([16*])cccc2C1', ['3', '16']], ['[7*]=CC[8*]', '[7*]=CC(O)C[8*]', ['7', '7']], ['[7*]=CC[8*]', '[15*]C1CCc2c([16*])cccc2C1', ['8', '15']], ['[7*]=CC(O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCc1nnc(NC(=O)Cc2ccccc2F)s1 | {
"ESOL (logS)": -5.6400446,
"LogP": 2.4208000000000007,
"Molecular Weight": 265.313,
"QED": 0.9232892064941267
} | C12H12FN3OS | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CC(C)[C@H](NC(=O)c1ccccc1Cl)C(=O)Nc1nc(-c2ccccn2)cs1 | {
"ESOL (logS)": -9.068999600000001,
"LogP": 4.2516000000000025,
"Molecular Weight": 414.9180000000001,
"QED": 0.6310292313999684
} | C20H19ClN4O2S | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1Cl', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']], ['[14*]c1csc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
COC(=O)C(Cc1ccccc1)NC(=O)c1ccc2ncsc2c1 | {
"ESOL (logS)": -7.025056800000001,
"LogP": 2.8104000000000005,
"Molecular Weight": 340.40400000000005,
"QED": 0.7253352994716605
} | C18H16N2O3S | ['[3*]OC', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2ncsc2c1'] | [['[1*]C(=O)C([4*])C[8*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2ncsc2c1', ['6', '16']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(C(=O)N(CC(F)(F)F)c2nc(C)cs2)cc1F | {
"ESOL (logS)": -7.0948318000000015,
"LogP": 3.808320000000003,
"Molecular Weight": 348.32099999999997,
"QED": 0.7893754224461602
} | C14H12F4N2O2S | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CC(F)(F)F', '[14*]c1nc(C)cs1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']]] |
O=C(CN1CCN(c2cccnc2)CC1)Nc1nc2c(s1)CCCC2 | {
"ESOL (logS)": -5.926282600000002,
"LogP": 2.1776,
"Molecular Weight": 357.48300000000023,
"QED": 0.9087299047358519
} | C18H23N5OS | ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1cccnc1', '[5*]N[5*]', '[14*]c1nc2c(s1)CCCC2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(s1)CCCC2', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccnc1', ['5', '16']]] |
CCOc1ccc(CC(=O)C(C#N)c2nc(C)cc(C)n2)cc1 | {
"ESOL (logS)": -7.702093400000001,
"LogP": 2.9111200000000013,
"Molecular Weight": 309.369,
"QED": 0.8197411821432089
} | C18H19N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CC(=O)C([8*])C#N', '[14*]c1nc(C)cc(C)n1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC(=O)C([8*])C#N', '[14*]c1nc(C)cc(C)n1', ['8', '14']], ['[8*]CC(=O)C([8*])C#N', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(O)Cn1c(Cn2nnc3ccccc32)nc2ccccc21 | {
"ESOL (logS)": -5.4490976,
"LogP": 1.9138999999999997,
"Molecular Weight": 307.31300000000005,
"QED": 0.6222275364325744
} | C16H13N5O2 | ['[8*]CC(=O)O', '[9*]n1c([14*])nc2ccccc21', '[8*]C[8*]', '[9*]n1nnc2ccccc21'] | [['[8*]CC(=O)O', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1nnc2ccccc21', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nc2ccccc21', ['8', '14']]] |
CC(C)N(C)S(=O)(=O)c1ccc(Cl)c(C(=O)NCCCO)c1 | {
"ESOL (logS)": -7.719975400000001,
"LogP": 1.4811000000000003,
"Molecular Weight": 348.85200000000015,
"QED": 0.730635734129778
} | C14H21ClN2O4S | ['[4*]C(C)C', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])C', ['4', '5']], ['[4*]CCCO', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc(Cl)c([16*])c1', ['6', '16']]] |
Cc1ccc2oc(C(=O)NC(C)c3c(C)noc3C)cc2c1 | {
"ESOL (logS)": -5.997068200000002,
"LogP": 3.837060000000003,
"Molecular Weight": 298.34200000000004,
"QED": 0.7974029010559666
} | C17H18N2O3 | ['[14*]c1cc2cc(C)ccc2o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2cc(C)ccc2o1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1c(C)noc1C', ['8', '16']]] |
COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(OC(=O)c3ccccc3)c(OC)c2)ccc1OC(=O)c1ccccc1 | {
"ESOL (logS)": -15.797099200000005,
"LogP": 6.397100000000006,
"Molecular Weight": 576.6010000000003,
"QED": 0.08262030342341675
} | C35H28O8 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=CC(=O)CC(=O)C=[7*]', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]OC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']... |
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1 | {
"ESOL (logS)": -8.514349000000003,
"LogP": 3.0105000000000013,
"Molecular Weight": 451.57000000000033,
"QED": 0.701022163579458
} | C20H25N3O5S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCCC1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N1CCCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']]] |
O=C(c1c[nH]c2ccccc12)N1CCCC(COCc2ccccc2)C1 | {
"ESOL (logS)": -8.171612200000004,
"LogP": 4.236900000000004,
"Molecular Weight": 348.446,
"QED": 0.7495786334536696
} | C22H24N2O2 | ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccccc1NC(=O)Nc1nc(CC(=O)NC(C)C)cs1 | {
"ESOL (logS)": -7.715817599999999,
"LogP": 2.862800000000001,
"Molecular Weight": 348.428,
"QED": 0.7483082946071377
} | C16H20N4O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]... |
CC(C)(CN)C1(O)CCCC1 | {
"ESOL (logS)": -2.8351253999999995,
"LogP": 1.2763999999999998,
"Molecular Weight": 157.25699999999995,
"QED": 0.633915377233768
} | C9H19NO | ['[8*]C(C)(C)CN', '[15*]C1(O)CCCC1'] | [['[8*]C(C)(C)CN', '[15*]C1(O)CCCC1', ['8', '15']]] |
OC(CC1CCCCN1)c1cc2cc(C(F)(F)F)ccc2c2ccc(Cl)cc12 | {
"ESOL (logS)": -8.250154600000004,
"LogP": 6.230800000000005,
"Molecular Weight": 407.8630000000001,
"QED": 0.5041743303254198
} | C22H21ClF3NO | ['[8*]CC([8*])O', '[13*]C1CCCCN1', '[16*]c1ccc2c(c1)cc([16*])c1cc(Cl)ccc12', '[8*]C(F)(F)F'] | [['[8*]CC([8*])O', '[13*]C1CCCCN1', ['8', '13']], ['[8*]CC([8*])O', '[16*]c1ccc2c(c1)cc([16*])c1cc(Cl)ccc12', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc2c(c1)cc([16*])c1cc(Cl)ccc12', ['8', '16']]] |
c1ccc2c(-c3cncc(N4CCOCC4)c3)n[nH]c2c1 | {
"ESOL (logS)": -4.2787972,
"LogP": 2.4615,
"Molecular Weight": 280.33099999999996,
"QED": 0.783188646699459
} | C16H16N4O | ['[14*]c1n[nH]c2ccccc12', '[16*]c1cncc([16*])c1', '[5*]N1CCOCC1'] | [['[5*]N1CCOCC1', '[16*]c1cncc([16*])c1', ['5', '16']], ['[14*]c1n[nH]c2ccccc12', '[16*]c1cncc([16*])c1', ['14', '16']]] |
CCOCc1ccccc1CNC(=O)c1cn(C)nc1C(C)(C)C | {
"ESOL (logS)": -7.998535800000001,
"LogP": 3.1841000000000017,
"Molecular Weight": 329.4440000000001,
"QED": 0.885352775330166
} | C19H27N3O2 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nn(C)cc1[16*]', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']... |
Clc1cccc(Cl)c1-c1nc2ccnc(Nc3cc(N4CCN(C5COC5)CC4)ncn3)c2[nH]1 | {
"ESOL (logS)": -8.475061000000004,
"LogP": 3.986100000000003,
"Molecular Weight": 497.3900000000004,
"QED": 0.42774047202390075
} | C23H22Cl2N8O | ['[16*]c1c(Cl)cccc1Cl', '[14*]c1nc2ccnc([14*])c2[nH]1', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[5*]N1CCN([5*])CC1', '[15*]C1COC1'] | [['[5*]N[5*]', '[14*]c1nc2ccnc([14*])c2[nH]1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[15*]C1COC1', ['5', '15']], ['[14*]c1nc2ccnc([14*])c2[nH]1', '[16*]c1c(Cl)cccc1Cl', ['14', '16']]] |
Cc1ccc(C(=O)NCC(=O)Nc2ccc(-n3cncn3)nc2)cc1 | {
"ESOL (logS)": -5.941109600000001,
"LogP": 1.33922,
"Molecular Weight": 336.3550000000001,
"QED": 0.7319175980398448
} | C17H16N6O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[9*]n1cncn1'] | [['[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*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[9*]n1cncn1', '[14*]c1ccc([16*])cn1', ['9', '14']]] |
CC(=O)Nc1ccc(N2CCN(C(C)=O)CC2)cc1 | {
"ESOL (logS)": -3.5037199999999995,
"LogP": 1.3134999999999997,
"Molecular Weight": 261.32499999999993,
"QED": 0.8731056039942908
} | C14H19N3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
CC(C)OC(=O)[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C | {
"ESOL (logS)": -6.287934600000001,
"LogP": 3.8579000000000025,
"Molecular Weight": 321.848,
"QED": 0.7917569452957186
} | C18H24ClNO2 | ['[4*]C(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@@H]1C2CC[C@H](C[C@@H]1[15*])N2C', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C([6*])=O', '[15*][C@@H]1C2CC[C@H](C[C@@H]1[15*])N2C', ['6', '15']], ['[15*][C@@H]1C2CC[C@H](C[C@@H]1[15*])N2C', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
Cc1ccc(NC(=O)CS(=O)(=O)c2nccs2)cc1 | {
"ESOL (logS)": -5.4157822,
"LogP": 1.8639199999999998,
"Molecular Weight": 296.373,
"QED": 0.9340801402556318
} | C12H12N2O3S2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)CS(=O)(=O)c1nccs1'] | [['[1*]C(=O)CS(=O)(=O)c1nccs1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']]] |
CS(=O)(=O)N=c1[nH]c(CC(=O)Nc2cccc(Cl)c2)cs1 | {
"ESOL (logS)": -5.6639576,
"LogP": 1.7710999999999995,
"Molecular Weight": 345.833,
"QED": 0.8842044039687057
} | C12H12ClN3O3S2 | ['[14*]c1csc(=NS(C)(=O)=O)[nH]1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1csc(=NS(C)(=O)=O)[nH]1', ['8', '14']]] |
CC(NCc1ccc(F)cc1)C(=O)NCc1ccccc1 | {
"ESOL (logS)": -7.442096,
"LogP": 2.6202000000000014,
"Molecular Weight": 286.35,
"QED": 0.8568257203120853
} | C17H19FN2O | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(NC(=O)COc2cccc3c2CCC3=O)cc1 | {
"ESOL (logS)": -6.930497400000001,
"LogP": 2.8416000000000015,
"Molecular Weight": 311.33700000000005,
"QED": 0.9219387160254019
} | C18H17NO4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1cccc2c1CCC2=O'] | [['[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*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc2c1CCC2=O', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
COc1ccc(-n2cc(NC(=O)Cn3ccc(-c4ccccn4)n3)cn2)cc1 | {
"ESOL (logS)": -7.8235078,
"LogP": 2.778100000000001,
"Molecular Weight": 374.404,
"QED": 0.5607501834845506
} | C20H18N6O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[9*]n1cc([16*])cn1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1ccc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
c1ccc(Cn2nnnc2CN2CCCC2)cc1 | {
"ESOL (logS)": -4.8083827999999995,
"LogP": 1.3172,
"Molecular Weight": 243.31399999999996,
"QED": 0.8121811502614729
} | C13H17N5 | ['[16*]c1ccccc1', '[8*]C[8*]', '[9*]n1nnnc1[14*]', '[4*]C[8*]', '[5*]N1CCCC1'] | [['[4*]C[8*]', '[5*]N1CCCC1', ['4', '5']], ['[8*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[9*]n1nnnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(OC)c(NC(=O)c2ccc(CN3CCOCC3)cc2)c1 | {
"ESOL (logS)": -7.850445400000002,
"LogP": 2.7883000000000013,
"Molecular Weight": 356.4220000000002,
"QED": 0.8624291336739309
} | C20H24N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*... |
Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(/C(=N\O)c3ccc(Br)cc3)CC2)CC1 | {
"ESOL (logS)": -9.207668600000005,
"LogP": 5.651140000000005,
"Molecular Weight": 512.4920000000002,
"QED": 0.3273210892968772
} | C27H34BrN3O2 | ['[16*]c1c(C)cccc1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])(C)CC1', '[5*]N1CCC(/C(=N\\O)c2ccc(Br)cc2)CC1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(C)CC1', ['1', '5']], ['[5*]N1CCC([15*])(C)CC1', '[5*]N1CCC(/C(=N\\O)c2ccc(Br)cc2)CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)cccc1C', ['6', '16']]] |
N#Cc1c(-c2c(Cl)cccc2Cl)nc(SCc2ccc(-c3nn4c(-c5ccccc5)nnc4s3)cc2)[nH]c1=O | {
"ESOL (logS)": -11.515485400000003,
"LogP": 6.740880000000004,
"Molecular Weight": 588.5050000000002,
"QED": 0.16938352882952623
} | C27H15Cl2N7OS2 | ['[14*]c1nc([14*])c(C#N)c(=O)[nH]1', '[16*]c1c(Cl)cccc1Cl', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])c(C#N)c(=O)[nH]1', ['11', '14']], ['[14*]c1nc([14*])c(C#N)c(=O)[nH]1', '[16*]c1c(Cl)cccc1Cl', ['14', '16']], ['[14*]c1nn2c([14*])nnc2s1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nn2c(... |
Cc1ccsc1CNC(=O)CNc1ccc(C#N)cc1 | {
"ESOL (logS)": -6.5869014,
"LogP": 2.6565000000000003,
"Molecular Weight": 285.372,
"QED": 0.8873255166705771
} | C15H15N3OS | ['[14*]c1sccc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C#N)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C#N)cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1sccc1C', ['8', '14']]] |
O=C(NCc1ccc(C(F)(F)F)cc1)C1CC(c2ccc(C(F)(F)F)cc2)=NO1 | {
"ESOL (logS)": -7.973358200000002,
"LogP": 4.5336000000000025,
"Molecular Weight": 416.321,
"QED": 0.7448765122104329
} | C19H14F6N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[13*]C1CC(c2ccc([16*])cc2)=NO1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CC(c2ccc([16*])cc2)=NO1', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[13*]C1CC(c2ccc([16*])cc2)=NO1', ['8', '16']... |
CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O | {
"ESOL (logS)": -14.712049400000005,
"LogP": 2.8959000000000117,
"Molecular Weight": 885.1019999999999,
"QED": 0.19069761718670236
} | C45H76N2O15 | ['[3*]OC', '[15*][C@@H]1[C@@H]([15*])[C@@H]([15*])C[C@@H](C)[C@@H]([15*])/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1[15*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H]([15*])[C@H]([15*])[C@H]1O', '[3*]O[3*]', '[13*][C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1', '[5*]N(C)C', '[8*]CC=O', '[3*]O[3*]', '[13*][C@@H]1CC[C@H]([15*])[C@@H](C)O1',... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H](C)[C@@H]([15*])[C@H]([15*])[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@H]1C[C@@](C)(O)[C@@H](O)[C@H](C)O1', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1CC[C@H]([15*])[C@@H](C)O1', ['3', '13']], ['[3*]OC', '[15*][C@@H]1[C@@H]([15*])[C@@H]([15*])... |
CCCCOC(=O)c1cc(O)c(O)c2oc3cc(=[N+](C)C)ccc-3nc12.[Cl-] | {
"ESOL (logS)": -4.2895968,
"LogP": -0.6635,
"Molecular Weight": 392.83900000000006,
"QED": 0.20105567826803503
} | C19H21ClN2O5 | ['[4*]CCCC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cc(O)c(O)c2oc3cc(=[N+](C)C)ccc-3nc12', '[Cl-]'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cc(O)c(O)c2oc3cc(=[N+](C)C)ccc-3nc12', ['6', '16']]] |
CC1(C)O[C@@H]1CC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C | {
"ESOL (logS)": -10.2187546,
"LogP": 3.5360000000000023,
"Molecular Weight": 638.883,
"QED": 0.18171501510767782
} | C36H62O9 | ['[13*][C@H]1OC1(C)C', '[8*]CC[C@]([8*])(C)O', '[15*][C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H]([15*])C(C)(C)[C@@H]3CC[C@]12C', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H]([15*])C(C)(C)[C@@H]3CC[C@]12C', ['3', '15']], ['[8*]CC[C@]([8*])(C)O', '[13*][C@H]1OC1(C)C', ['8', '13']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[... |
Oc1ccc(-c2cc(-c3ccccc3Cl)nc3c2Cc2c(O)cccc2-3)cc1 | {
"ESOL (logS)": -7.194652000000003,
"LogP": 6.0514000000000046,
"Molecular Weight": 385.85000000000014,
"QED": 0.3885281899263921
} | C24H16ClNO2 | ['[16*]c1ccc(O)cc1', '[14*]c1cc([16*])c2c(n1)-c1cccc(O)c1C2', '[16*]c1ccccc1Cl'] | [['[14*]c1cc([16*])c2c(n1)-c1cccc(O)c1C2', '[16*]c1ccccc1Cl', ['14', '16']], ['[16*]c1ccc(O)cc1', '[14*]c1cc([16*])c2c(n1)-c1cccc(O)c1C2', ['16', '16']]] |
Cc1noc2nc(C(C)C)cc(C(=O)Nc3ccccc3)c12 | {
"ESOL (logS)": -6.022480000000001,
"LogP": 3.906920000000002,
"Molecular Weight": 295.34200000000004,
"QED": 0.7951682137574169
} | C17H17N3O2 | ['[14*]c1cc([16*])c2c(C)noc2n1', '[8*]C(C)C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)noc2n1', ['6', '16']], ['[8*]C(C)C', '[14*]c1cc([16*])c2c(C)noc2n1', ['8', '14']]] |
COCc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -2.9530005999999998,
"LogP": -1.4158000000000004,
"Molecular Weight": 296.283,
"QED": 0.6282785936939912
} | C12H16N4O5 | ['[3*]OC', '[4*]C[8*]', '[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[4*]C[8*]', '[9*]n1cnc2c([14*])ncnc21', ['8', '14']], ['[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1 | {
"ESOL (logS)": -9.329039800000004,
"LogP": -0.9983999999999955,
"Molecular Weight": 425.4890000000002,
"QED": 0.3121656697606785
} | C22H27N5O4 | ['[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(N)=O', '[1... |
Cc1cc(C)c(C(=O)N2CCC(OCC3CCCCO3)CC2)c(C)c1 | {
"ESOL (logS)": -7.139355400000002,
"LogP": 3.8021600000000033,
"Molecular Weight": 345.4830000000001,
"QED": 0.8329911065851122
} | C21H31NO3 | ['[16*]c1c(C)cc(C)cc1C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCCO1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)cc1C', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCCO1', ['8', '13']]] |
COC(=O)c1ccc2c(c1)CCN2C(=O)CN(C)C(=O)OC | {
"ESOL (logS)": -4.2972866,
"LogP": 1.0605000000000002,
"Molecular Weight": 306.31800000000004,
"QED": 0.7805309222162742
} | C15H18N2O5 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2cc([16*])ccc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2cc([16*])ccc21', ['6', '16']]] |
CC(=O)c1cc2c(cc1NC(=O)Cc1ccc3c(c1)CCC3)OCO2 | {
"ESOL (logS)": -6.633039000000002,
"LogP": 3.2878000000000016,
"Molecular Weight": 337.37500000000017,
"QED": 0.8697073165682663
} | C20H19NO4 | ['[6*]C(C)=O', '[16*]c1cc2c(cc1[16*])OCO2', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc2c(cc1[16*])OCO2', ['5', '16']], ['[6*]C(C)=O', '[16*]c1cc2c(cc1[16*])OCO2', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c(c1)CCC2', ['8', '16']]] |
COc1ccc2c(c1)N(CCCCCC(=O)NO)C(=O)c1ccccc1O2 | {
"ESOL (logS)": -9.068016000000002,
"LogP": 3.5135000000000014,
"Molecular Weight": 370.4050000000001,
"QED": 0.4423084410106368
} | C20H22N2O5 | ['[3*]OC', '[16*]c1ccc2c(c1)N(CCCCCC(=O)NO)C(=O)c1ccccc1O2'] | [['[3*]OC', '[16*]c1ccc2c(c1)N(CCCCCC(=O)NO)C(=O)c1ccccc1O2', ['3', '16']]] |
CC/N=C(/NC#N)NCCCCCCn1nc(-c2ccccc2)ccc1=O | {
"ESOL (logS)": -9.8894422,
"LogP": 2.5068799999999998,
"Molecular Weight": 366.469,
"QED": 0.2337191952554956
} | C20H26N6O | ['[5*]N/C(=N\\CC)NC#N', '[4*]CCCCCC[8*]', '[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1'] | [['[4*]CCCCCC[8*]', '[5*]N/C(=N\\CC)NC#N', ['4', '5']], ['[4*]CCCCCC[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[9*]n1nc([14*])ccc1=O', '[16*]c1ccccc1', ['14', '16']]] |
CCC1(CC(=O)O)OC[C@H](CCc2ccccc2)c2c1[nH]c1ccccc21 | {
"ESOL (logS)": -9.415968400000002,
"LogP": 4.994500000000004,
"Molecular Weight": 363.45700000000005,
"QED": 0.6480960002418279
} | C23H25NO3 | ['[8*]CC[C@H]1COC(CC)(CC(=O)O)c2[nH]c3ccccc3c21', '[16*]c1ccccc1'] | [['[8*]CC[C@H]1COC(CC)(CC(=O)O)c2[nH]c3ccccc3c21', '[16*]c1ccccc1', ['8', '16']]] |
CCOC(=O)c1c(SC)cc(-c2ccc(Cl)cc2)oc1=O | {
"ESOL (logS)": -6.914711000000001,
"LogP": 3.8588000000000022,
"Molecular Weight": 324.7850000000001,
"QED": 0.6311150688442332
} | C15H13ClO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])c(=O)o1', '[11*]SC', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c([16*])c(=O)o1', ['6', '16']], ['[11*]SC', '[14*]c1cc([16*])c([16*])c(=O)o1', ['11', '16']], ['[14*]c1cc([16*])c([16*])c(=O)o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CC(C)(C)CC(=O)N1CCc2onc(COc3cccnc3)c2C1 | {
"ESOL (logS)": -6.383065000000002,
"LogP": 2.969500000000002,
"Molecular Weight": 329.40000000000003,
"QED": 0.8623910057662123
} | C18H23N3O3 | ['[1*]C(=O)CC(C)(C)C', '[5*]N1CCc2onc([14*])c2C1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N1CCc2onc([14*])c2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCc2onc([14*])c2C1', ['8', '14']]] |
CCNC(=O)CSc1nnc(-c2cccs2)n1C1CC1 | {
"ESOL (logS)": -7.349189400000001,
"LogP": 2.569700000000001,
"Molecular Weight": 308.4320000000001,
"QED": 0.8332949407697374
} | C13H16N4OS2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[14*]c1cccs1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[14*]c1cccs1', ['14', '14']]] |
Cc1nc2ccc(NC(=O)NCCCN3CCCCCC3=O)cc2o1 | {
"ESOL (logS)": -7.201137600000002,
"LogP": 3.0504200000000017,
"Molecular Weight": 344.4150000000001,
"QED": 0.8161973476746756
} | C18H24N4O3 | ['[16*]c1ccc2nc(C)oc2c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[10*]N1CCCCCC1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)oc2c1', ['5', '16']], ['[4*]CCC[8*]', '[10*]N1CCCCCC1=O', ['8', '10']]] |
N#Cc1cccc(Nc2nccc(Nc3c(Cl)ccc4c3OCO4)n2)c1 | {
"ESOL (logS)": -7.130911400000002,
"LogP": 4.217580000000002,
"Molecular Weight": 365.78000000000014,
"QED": 0.7146533404547071
} | C18H12ClN5O2 | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[16*]c1c(Cl)ccc2c1OCO2'] | [['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c(Cl)ccc2c1OCO2', ['5', '16']]] |
CCn1nc(C)c(NC(=O)Nc2cccc(CN(C)C(C)=O)c2)c1C | {
"ESOL (logS)": -7.252820400000002,
"LogP": 3.1421400000000013,
"Molecular Weight": 343.43100000000015,
"QED": 0.8751419624019492
} | C18H25N5O2 | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(C)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c([16*])c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', [... |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1ccc(OCc2ccccc2)cc1)C(C)C)C(=O)N[C@@H](CO)C(=O)O | {
"ESOL (logS)": -14.0761696,
"LogP": 2.1126,
"Molecular Weight": 527.6180000000003,
"QED": 0.25209816307558874
} | C28H37N3O7 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](CO)C(=O)O'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O... |
COc1ccc(-c2cc(CC(O)CO)ccc2O)cc1CC(O)CO | {
"ESOL (logS)": -7.735345,
"LogP": 0.8591999999999993,
"Molecular Weight": 348.3950000000001,
"QED": 0.48393086037687116
} | C19H24O6 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc(O)c([16*])c1', '[8*]CC(O)CO', '[8*]CC(O)CO'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CC(O)CO', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[8*]CC(O)CO', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc(O)c([16*])c1', ['16', '16']]] |
Cc1nc2ccc(NC(=O)CCNC(=O)NCCc3ccc(CC(C(=O)O)C(=O)O)cc3)cc2s1 | {
"ESOL (logS)": -12.111043800000001,
"LogP": 2.80312,
"Molecular Weight": 498.5610000000002,
"QED": 0.25434585610738153
} | C24H26N4O6S | ['[16*]c1ccc2nc(C)sc2c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])cc1', '[8*]CC(C(=O)O)C(=O)O'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)sc2c1', ['5', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', ... |
OC(COCc1ccco1)Cn1cnc2ccccc21 | {
"ESOL (logS)": -6.9626947999999995,
"LogP": 2.207,
"Molecular Weight": 272.30400000000003,
"QED": 0.7470450454847991
} | C15H16N2O3 | ['[4*]CC(O)C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccco1', '[9*]n1cnc2ccccc21'] | [['[3*]O[3*]', '[4*]CC(O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC(O)C[8*]', '[9*]n1cnc2ccccc21', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
CC(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](C)C(N)=O)C3 | {
"ESOL (logS)": -17.191759,
"LogP": -0.848399999999994,
"Molecular Weight": 928.1049999999998,
"QED": 0.05176710961564694
} | C47H65N11O9 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N1Cc2ccccc2C[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[13*][C@@H]1Cc2cccc3c2N1C(=O)[C@@H]([15*])CC3', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N([5*])C', '[4*][C@@H](C)... | [['[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*])CCCN=C(N)N', '[5*]N1Cc2ccccc2C[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N([5*])C', ['1', '5'... |
Cc1ccc(CNc2cccc(C(=O)N3CCOCC3)c2C)o1 | {
"ESOL (logS)": -6.297179200000001,
"LogP": 2.9809400000000013,
"Molecular Weight": 314.3850000000001,
"QED": 0.9424244739141225
} | C18H22N2O3 | ['[14*]c1ccc(C)o1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1C', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
COC(=O)[C@H](N)Cc1ccc(OP2(=O)CO[C@@H](Cn3ccc(N)nc3=O)CO2)cc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.177231800000001,
"LogP": 1.1465999999999992,
"Molecular Weight": 552.3990000000003,
"QED": 0.327910300984839
} | C20H24F3N4O9P | ['[3*]OC', '[1*]C(=O)[C@H](N)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OP1(=O)CO[C@@H]([13*])CO1', '[8*]C[8*]', '[9*]n1ccc(N)nc1=O', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)[C@H](N)C[8*]', '[3*]OC', ['1', '3']], ['[3*]OP1(=O)CO[C@@H]([13*])CO1', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1ccc(N)nc1=O', ['8', '9']], ['[8*]C[8*]', '[3*]OP1(=O)CO[C@@H]([13*])CO1', ['8', '13']], ['[1*]C(=O)[C@H](N)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)OC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(C)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O | {
"ESOL (logS)": -8.700052400000002,
"LogP": 0.8761200000000011,
"Molecular Weight": 523.5640000000003,
"QED": 0.16357922464505006
} | C23H29N3O9S | ['[1*]C(C)=O', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H]([15*])[C@H]1[15*]', '[5*]NC(=S)N/N=C/c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H]([15*])[C@H]([15*])[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@... |
CCc1ccc(S(=O)(=O)N[C@@H]2c3cc(C(=N)NCCc4ccccc4)ccc3OC(C)(C)[C@H]2O)cc1 | {
"ESOL (logS)": -10.807114300000002,
"LogP": 3.9581700000000035,
"Molecular Weight": 507.6560000000003,
"QED": 0.27246521691063486
} | C28H33N3O4S | ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]NC(=N)c1ccc2c(c1)[C@@H](N[5*])[C@H](O)C(C)(C)O2', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]NC(=N)c1ccc2c(c1)[C@@H](N[5*])[C@H](O)C(C)(C)O2', ['4', '5']], ['[5*]NC(=N)c1ccc2c(c1)[C@@H](N[5*])[C@H](O)C(C)(C)O2', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[8*]CC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Oc1cccc(CNCCC=C(c2ccccc2)c2ccccc2)c1 | {
"ESOL (logS)": -9.950940600000003,
"LogP": 5.0038000000000045,
"Molecular Weight": 329.44300000000004,
"QED": 0.5976387036445713
} | C23H23NO | ['[16*]c1cccc(O)c1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCC=[7*]', '[7*]=C(c1ccccc1)c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC=[7*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC=[7*]', '[7*]=C(c1ccccc1)c1ccccc1', ['7', '7']], ['[4*]C[8*]', '[16*]c1cccc(O)c1', ['8', '16']]] |
CON(C)C(=O)C[NH+](C)[C@H]1C[C@](C)(OC)C1(C)C | {
"ESOL (logS)": -4.710529000000001,
"LogP": -0.2754999999999981,
"Molecular Weight": 259.36999999999995,
"QED": 0.6909757632352718
} | C13H27N2O3+ | ['[4*]CC(=O)N(C)OC', '[5*][NH+]([5*])C', '[15*][C@H]1C[C@@]([15*])(C)C1(C)C', '[3*]OC'] | [['[3*]OC', '[15*][C@H]1C[C@@]([15*])(C)C1(C)C', ['3', '4']], ['[4*]CC(=O)N(C)OC', '[5*][NH+]([5*])C', ['4', '5']], ['[5*][NH+]([5*])C', '[15*][C@H]1C[C@@]([15*])(C)C1(C)C', ['5', '15']]] |
CCc1nc2cc(NC(=O)c3cc(NC(C)=O)ccc3O)ccc2o1 | {
"ESOL (logS)": -6.4590712,
"LogP": 3.3065000000000007,
"Molecular Weight": 339.35100000000006,
"QED": 0.6326240694385187
} | C18H17N3O4 | ['[8*]CC', '[14*]c1nc2cc([16*])ccc2o1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(O)c([16*])c1', ['6', '16']], ['[8*]CC', '[14*]c1nc2cc([16*])ccc2o1', ['8', '14']]] |
N#Cc1ccc(CN2CCOC3CCCCC32)c(F)c1 | {
"ESOL (logS)": -4.612593200000001,
"LogP": 2.8407800000000014,
"Molecular Weight": 274.33899999999994,
"QED": 0.8317256031750756
} | C16H19FN2O | ['[16*]c1ccc(C#N)cc1F', '[4*]C[8*]', '[5*]N1CCOC2CCCCC21'] | [['[4*]C[8*]', '[5*]N1CCOC2CCCCC21', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1F', ['8', '16']]] |
CC1c2ccsc2CCN1C(=O)Cn1cnc2ccccc2c1=O | {
"ESOL (logS)": -4.734861,
"LogP": 2.603900000000001,
"Molecular Weight": 339.4200000000001,
"QED": 0.721051585563123
} | C18H17N3O2S | ['[5*]N1CCc2sccc2C1C', '[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O'] | [['[1*]C(=O)C[8*]', '[5*]N1CCc2sccc2C1C', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
COc1cccc(CC2Oc3ccc(O)cc3N(C(C)C)C2=O)c1 | {
"ESOL (logS)": -6.4816730000000025,
"LogP": 3.145900000000002,
"Molecular Weight": 327.3800000000001,
"QED": 0.9370535292397759
} | C19H21NO4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[13*]C1Oc2ccc(O)cc2N(C(C)C)C1=O'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[8*]C[8*]', '[13*]C1Oc2ccc(O)cc2N(C(C)C)C1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
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