smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1ccc2c(CC(=O)Oc3cccc(C(N)=O)c3)coc2c1 | {
"ESOL (logS)": -6.854676000000001,
"LogP": 2.6884000000000006,
"Molecular Weight": 325.32000000000005,
"QED": 0.5749922448977561
} | C18H15NO5 | ['[3*]OC', '[16*]c1ccc2c([16*])coc2c1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[6*]C(N)=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccc2c([16*])coc2c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc2c([16*])coc2c1', ['8', '16']]] |
Cc1ccccc1C(=O)N1CCN(c2ccc(-n3cncn3)nn2)CC1 | {
"ESOL (logS)": -4.6009832,
"LogP": 1.3281199999999997,
"Molecular Weight": 349.3980000000001,
"QED": 0.7096182327762083
} | C18H19N7O | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccc([14*])nn1', '[9*]n1cncn1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[9*]n1cncn1', '[14*]c1ccc([14*])nn1', ['9', '14']]] |
CC(C)c1cc(N2CCN(C(=O)c3ccccc3)CC2)n2nccc2n1 | {
"ESOL (logS)": -5.6700286,
"LogP": 2.815100000000001,
"Molecular Weight": 349.43800000000005,
"QED": 0.7295834646332444
} | C20H23N5O | ['[8*]C(C)C', '[14*]c1cc([14*])n2nccc2n1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])n2nccc2n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]C(C)C', '[14*]c1cc([14*])n2nccc2n1', ['8', '14']]] |
CCCCCCC[C@@H](O)c1cccc(CN2CCC(COc3ccc(/C(=N\OC)c4ccc(Cl)cc4)c(Cl)c3)CC2)c1 | {
"ESOL (logS)": -20.0548278,
"LogP": 9.077100000000003,
"Molecular Weight": 611.6540000000001,
"QED": 0.1058523419323965
} | C35H44Cl2N2O3 | ['[8*][C@H](O)CCCCCCC', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc(/C(=N\\OC)c2ccc(Cl)cc2)c(Cl)c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(/C(=N\\OC)c2ccc(Cl)cc2)c(Cl)c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*][C@H](O)CCCCCCC', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8',... |
Cc1ccccc1Nc1ncnc2c1c(-c1ccccc1)c(-c1ccccc1)n2-c1ccc(Cl)cc1 | {
"ESOL (logS)": -11.559186800000003,
"LogP": 8.459920000000004,
"Molecular Weight": 487.0060000000002,
"QED": 0.26551098183659744
} | C31H23ClN4 | ['[16*]c1ccccc1C', '[5*]N[5*]', '[9*]n1c([14*])c([16*])c2c([14*])ncnc21', '[16*]c1ccccc1', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1'] | [['[5*]N[5*]', '[9*]n1c([14*])c([16*])c2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[9*]n1c([14*])c([16*])c2c([14*])ncnc21', '[16*]c1ccc(Cl)cc1', ['9', '16']], ['[9*]n1c([14*])c([16*])c2c([14*])ncnc21', '[16*]c1ccccc1', ['14', '16']], ['[9*]n1c([14*])c([16*])c2c([14*])ncnc21', '[16*]c... |
Cc1cccc(NC(=O)NCC(=O)Nc2cccc(N3CCOC3=O)c2)c1 | {
"ESOL (logS)": -7.070483200000002,
"LogP": 2.7118200000000003,
"Molecular Weight": 368.3930000000002,
"QED": 0.7554142323420164
} | C19H20N4O4 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[10*]N1CCOC1=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=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*]c1cccc(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[10*]N1CCOC1=O', '[16*]c1cccc([16*])c1'... |
CC(NC(=O)c1cc(Br)c[nH]1)c1nncn1C | {
"ESOL (logS)": -4.3924138,
"LogP": 1.3967,
"Molecular Weight": 298.144,
"QED": 0.8989811766683009
} | C10H12BrN5O | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Br)c[nH]1', '[14*]c1nncn1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(Br)c[nH]1', ['6', '14']], ['[4*]C([8*])C', '[14*]c1nncn1C', ['8', '14']]] |
CC1CCC(C(N)=O)CN1C(=O)c1cccc(Cl)c1Cl | {
"ESOL (logS)": -4.789462,
"LogP": 2.7194000000000003,
"Molecular Weight": 315.20000000000005,
"QED": 0.9118415767868604
} | C14H16Cl2N2O2 | ['[5*]N1CC([15*])CCC1C', '[6*]C(N)=O', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1Cl'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])CCC1C', ['1', '5']], ['[6*]C(N)=O', '[5*]N1CC([15*])CCC1C', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1Cl', ['6', '16']]] |
CCC(Cn1ncc2ccccc2c1=O)NC(=O)c1cnccn1 | {
"ESOL (logS)": -5.9617202,
"LogP": 1.3950999999999998,
"Molecular Weight": 323.35600000000005,
"QED": 0.7662478032357951
} | C17H17N5O2 | ['[4*]C(C[8*])CC', '[9*]n1ncc2ccccc2c1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C[8*])CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]C(C[8*])CC', '[9*]n1ncc2ccccc2c1=O', ['8', '9']]] |
Cc1ccccc1Cn1cnc(NS(=O)(=O)c2c(C)n[nH]c2C)n1 | {
"ESOL (logS)": -6.278382000000001,
"LogP": 1.77556,
"Molecular Weight": 346.4160000000001,
"QED": 0.7323361831929617
} | C15H18N6O2S | ['[16*]c1ccccc1C', '[8*]C[8*]', '[9*]n1cnc([14*])n1', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)n[nH]c1C'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)n[nH]c1C', ['5', '12']], ['[5*]N[5*]', '[9*]n1cnc([14*])n1', ['5', '14']], ['[8*]C[8*]', '[9*]n1cnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1C', ['8', '16']]] |
CC(C)NC(=O)CSc1nc(-c2ccccc2F)n[nH]1 | {
"ESOL (logS)": -6.372326,
"LogP": 2.2274999999999996,
"Molecular Weight": 294.355,
"QED": 0.8296116134727332
} | C13H15FN4OS | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1F', ['14', '16']]] |
Cc1noc(C)c1C(=O)N1CCCC1c1nc(C2CC2)no1 | {
"ESOL (logS)": -5.131829000000001,
"LogP": 2.529140000000001,
"Molecular Weight": 302.33400000000006,
"QED": 0.8657270825779049
} | C15H18N4O3 | ['[16*]c1c(C)noc1C', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)noc1C', ['6', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1noc([14*])n1', ['13', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
Clc1ccc(-c2noc(-c3cc4ccccc4[nH]3)n2)cc1 | {
"ESOL (logS)": -5.748648800000002,
"LogP": 4.538300000000002,
"Molecular Weight": 295.72900000000004,
"QED": 0.5905234938449785
} | C16H10ClN3O | ['[16*]c1ccc(Cl)cc1', '[14*]c1noc([14*])n1', '[14*]c1cc2ccccc2[nH]1'] | [['[14*]c1noc([14*])n1', '[14*]c1cc2ccccc2[nH]1', ['14', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
O=c1cc(CSc2nc(-c3ccccc3)n[nH]2)[nH]c2ccccc12 | {
"ESOL (logS)": -6.748769800000002,
"LogP": 3.605500000000001,
"Molecular Weight": 334.4040000000001,
"QED": 0.5592079646256458
} | C18H14N4OS | ['[14*]c1cc(=O)c2ccccc2[nH]1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cc(=O)c2ccccc2[nH]1', ['8', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@H](N)CCCN=C(N)N)C(N)=O | {
"ESOL (logS)": -34.825543399999994,
"LogP": -3.7110000000000074,
"Molecular Weight": 1347.6570000000004,
"QED": 0.017272661617000966
} | C63H98N18O13S | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC(N)=O... | [['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC(N)=O', '[5*]N[5*]'... |
CC(C)(C)c1ccc(C(=O)NCC(=O)OC(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c2ccccc2)cc1 | {
"ESOL (logS)": -11.990091600000003,
"LogP": 6.309300000000006,
"Molecular Weight": 546.9730000000002,
"QED": 0.3401561324718594
} | C28H26ClF3N2O4 | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c... |
CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(NC(=O)[C@H](Cc2cccs2)n2cccc2)cc1 | {
"ESOL (logS)": -14.344484400000006,
"LogP": 5.911100000000006,
"Molecular Weight": 511.0470000000002,
"QED": 0.26225788482611595
} | C26H27ClN4O3S | ['[8*]CCCC', '[9*]n1c([14*])nc(Cl)c1[14*]', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([8*])C[8*]', '[14*]c1cccs1', '[9*]n1cccc1'] | [['[1*]C(=O)[C@@H]([8*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[9*]n1c([14*])nc(Cl)c1[14*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1c([14*])nc(Cl)c1[14*]', ['8', '9']], ['[1*]C(=O)[C@@H]([8*])C[8*]', '[9*]n1cccc1', ['8', '9']], ['[8*]CCCC', '[9*]n1c([14*])nc(Cl... |
OC(CSC(=S)N1CCN(c2ccccc2F)CC1)(Cn1cncn1)c1ccc(F)cc1F | {
"ESOL (logS)": -8.969001000000002,
"LogP": 3.4235000000000024,
"Molecular Weight": 493.5800000000002,
"QED": 0.5283616947882156
} | C22H22F3N5OS2 | ['[4*]CC([8*])(O)C[8*]', '[5*]N1CCN(C(=S)S[11*])CC1', '[16*]c1ccccc1F', '[9*]n1cncn1', '[16*]c1ccc(F)cc1F'] | [['[4*]CC([8*])(O)C[8*]', '[5*]N1CCN(C(=S)S[11*])CC1', ['4', '11']], ['[5*]N1CCN(C(=S)S[11*])CC1', '[16*]c1ccccc1F', ['5', '16']], ['[4*]CC([8*])(O)C[8*]', '[9*]n1cncn1', ['8', '9']], ['[4*]CC([8*])(O)C[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CCOCCNC(=O)C1(NS(C)(=O)=O)CCCCC1 | {
"ESOL (logS)": -6.683342200000001,
"LogP": 0.39120000000000044,
"Molecular Weight": 292.4010000000001,
"QED": 0.6648960853972643
} | C12H24N2O4S | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[15*]C1([15*])CCCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCCC1', ['6', '15']]] |
OCCO[C@H]1C[C@@H](n2nnc3c(N[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nc(SCCC(F)(F)F)nc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -11.434940600000001,
"LogP": 2.5561000000000003,
"Molecular Weight": 576.5480000000002,
"QED": 0.16187411430265192
} | C23H25F5N6O4S | ['[4*]CCO', '[3*]O[3*]', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', '[9*]n1nnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[15*][C@@H]1C[C@H]1[15*]', '[16*]c1ccc(F)c(F)c1', '[11*]S[11*]', '[4*]CCC(F)(F)F'] | [['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[15*][C@@H]1C[C@H]([15*])[C@@H](O)[C@H]1O', ['3', '15']], ['[4*]CCC(F)(F)F', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[9*]n1nnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[15*][C@@H]1C[C@H]1[15*]', ['5', '15']], ['[9*]n1nnc2c([14*])nc([14*])nc21', '[15*... |
CC(=O)O.CC(=O)O.CCN1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1 | {
"ESOL (logS)": -6.115097500000001,
"LogP": 1.252970000000002,
"Molecular Weight": 394.47200000000004,
"QED": 0.3713849426956432
} | C19H30N4O5 | ['CC(=O)O', 'CC(=O)O', '[4*]CC', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C(=N)N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CCC[C@H]1[13*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[4*]C[8*]', '[16*]c1ccc(C(=N)N)cc1', ['8', '16']]] |
CCNc1ccc(Br)cc1NC(=O)c1ccnnc1 | {
"ESOL (logS)": -6.2369196,
"LogP": 2.9232000000000005,
"Molecular Weight": 321.178,
"QED": 0.9085330218915989
} | C13H13BrN4O | ['[4*]CC', '[5*]N[5*]', '[16*]c1ccc(Br)cc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccnnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccnnc1', ['6', '16']]] |
CCCn1c(C)nnc1SCc1noc(-c2ccccc2Cl)n1 | {
"ESOL (logS)": -8.502150000000002,
"LogP": 3.992220000000003,
"Molecular Weight": 349.84700000000004,
"QED": 0.626485766324587
} | C15H16ClN5OS | ['[8*]CCC', '[9*]n1c([14*])nnc1C', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1Cl'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]CCC', '[9*]n1c([14*])nnc1C', ['8', '9']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CN1CCC(n2cc(-c3noc(=O)[nH]3)nn2)CC1 | {
"ESOL (logS)": -2.2731273999999995,
"LogP": -0.11190000000000011,
"Molecular Weight": 250.26199999999997,
"QED": 0.7988873155726076
} | C10H14N6O2 | ['[15*]C1CCN(C)CC1', '[9*]n1cc([14*])nn1', '[14*]c1noc(=O)[nH]1'] | [['[9*]n1cc([14*])nn1', '[15*]C1CCN(C)CC1', ['9', '15']], ['[9*]n1cc([14*])nn1', '[14*]c1noc(=O)[nH]1', ['14', '14']]] |
CC(C)NC(=O)N1N=C(OS(C)(=O)=O)CC1c1ccccc1 | {
"ESOL (logS)": -4.841311,
"LogP": 1.8411000000000002,
"Molecular Weight": 325.39000000000004,
"QED": 0.8589712555222838
} | C14H19N3O4S | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)N1N=C(OS(C)(=O)=O)CC1[13*]', '[16*]c1ccccc1'] | [['[1*]C(=O)N1N=C(OS(C)(=O)=O)CC1[13*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)N1N=C(OS(C)(=O)=O)CC1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
COc1ccc(C2COCCN2)cc1 | {
"ESOL (logS)": -3.1084682,
"LogP": 1.3560999999999999,
"Molecular Weight": 193.24599999999998,
"QED": 0.7688480841763011
} | C11H15NO2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[13*]C1COCCN1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[13*]C1COCCN1', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
COc1ccc2c(c1)CC[C@@]1(CCCCN1CCc1ccccc1F)C2=O | {
"ESOL (logS)": -7.671554800000002,
"LogP": 4.4306000000000045,
"Molecular Weight": 367.464,
"QED": 0.8005825301986804
} | C23H26FNO2 | ['[3*]OC', '[5*]N1CCCC[C@@]12CCc1cc([16*])ccc1C2=O', '[4*]CC[8*]', '[16*]c1ccccc1F'] | [['[3*]OC', '[5*]N1CCCC[C@@]12CCc1cc([16*])ccc1C2=O', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCCC[C@@]12CCc1cc([16*])ccc1C2=O', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
C=CCn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 | {
"ESOL (logS)": -3.5503744,
"LogP": 1.1699,
"Molecular Weight": 315.37700000000007,
"QED": 0.666818654888852
} | C16H21N5O2 | ['[8*]CC=C', '[9*]n1c([14*])cn2c3c(=O)n(C)c(=O)n(C)c3nc12', '[8*]C(C)(C)C'] | [['[8*]CC=C', '[9*]n1c([14*])cn2c3c(=O)n(C)c(=O)n(C)c3nc12', ['8', '9']], ['[8*]C(C)(C)C', '[9*]n1c([14*])cn2c3c(=O)n(C)c(=O)n(C)c3nc12', ['8', '14']]] |
CC(NC(=O)c1ccccc1)C(=O)NC1CCc2c(Cl)cccc21 | {
"ESOL (logS)": -6.7165812,
"LogP": 3.2620000000000013,
"Molecular Weight": 342.82599999999996,
"QED": 0.8955901974630303
} | C19H19ClN2O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]NC1CCc2c(Cl)cccc21'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]NC1CCc2c(Cl)cccc21', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
O=C(O)CSc1n[nH]c2c3ccccc3nc-2n1 | {
"ESOL (logS)": -4.2413956,
"LogP": 1.6343999999999999,
"Molecular Weight": 260.278,
"QED": 0.6953583014449802
} | C11H8N4O2S | ['[4*]CC(=O)O', '[11*]S[11*]', '[14*]c1n[nH]c2c3ccccc3nc-2n1'] | [['[4*]CC(=O)O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1n[nH]c2c3ccccc3nc-2n1', ['11', '14']]] |
Cc1cccc(C)c1N1CC(CCCO)(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1=O | {
"ESOL (logS)": -10.514685200000002,
"LogP": 5.4753400000000045,
"Molecular Weight": 502.4550000000001,
"QED": 0.514707784156491
} | C24H24F6N2O3 | ['[16*]c1c(C)cccc1C', '[10*]N1CC([15*])([15*])CC1=O', '[8*]CCCO', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', '[8*]C(F)(F)F', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])([15*])CC1=O', ['6', '15']], ['[8*]CCCO', '[10*]N1CC([15*])([15*])CC1=O', ['8', '15']], ['[8*]C(F)(F)F', '[16*]c1cc([16*])cc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cc([16... |
Cc1cn2c(CN3CCOC(c4cnn(C)c4)C3)c(C)nc2s1 | {
"ESOL (logS)": -5.114332200000001,
"LogP": 2.3196400000000006,
"Molecular Weight": 331.4450000000001,
"QED": 0.7389051602612569
} | C16H21N5OS | ['[14*]c1c(C)nc2sc(C)cn12', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[16*]c1cnn(C)c1'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1c(C)nc2sc(C)cn12', ['8', '14']], ['[5*]N1CCOC([13*])C1', '[16*]c1cnn(C)c1', ['13', '16']]] |
CC(=O)NC1CCN(S(=O)(=O)c2cccc(Cl)c2C#N)CC1 | {
"ESOL (logS)": -4.7948384,
"LogP": 1.5008799999999998,
"Molecular Weight": 341.8200000000001,
"QED": 0.9016243517968489
} | C14H16ClN3O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccc(Cl)c1C#N'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccc(Cl)c1C#N', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']]] |
CCc1noc(C)c1C(=O)OCC(=O)Nc1ccccc1 | {
"ESOL (logS)": -6.406258200000001,
"LogP": 2.3409200000000006,
"Molecular Weight": 288.303,
"QED": 0.8539271874933488
} | C15H16N2O4 | ['[8*]CC', '[14*]c1noc(C)c1[16*]', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[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']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1[16*]', ['6', '16']], ['[8*]CC', '[14*]c1noc(C)c1[16*]', ['8', '14']]] |
CCOCC1CCCN(C(=O)NCc2cccc(COC)c2)C1 | {
"ESOL (logS)": -8.501077600000002,
"LogP": 2.791100000000001,
"Molecular Weight": 320.4330000000001,
"QED": 0.8403000851202543
} | C18H28N2O3 | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[5*]N1CCCC([15*])C1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']], ['[4*]C[8*]', '[... |
CCOC(=O)Cc1ccc(S(=O)(=O)C(C)C)cc1 | {
"ESOL (logS)": -6.195979,
"LogP": 1.9743000000000002,
"Molecular Weight": 270.34999999999997,
"QED": 0.7675053236866125
} | C13H18O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(S(=O)(=O)C(C)C)cc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(S(=O)(=O)C(C)C)cc1', ['8', '16']]] |
Cc1ccc(NC(=O)CN(C)C(=O)CSc2ccc3c(c2)OCCO3)cc1 | {
"ESOL (logS)": -8.1420472,
"LogP": 2.955420000000001,
"Molecular Weight": 386.4730000000002,
"QED": 0.7733978841353802
} | C20H22N2O4S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc2c(c1)OCCO2', ['11', '16']]] |
COCc1cc(=O)[nH]c2cc(NC(=O)c3ccccn3)ccc12 | {
"ESOL (logS)": -5.784549,
"LogP": 2.3217999999999996,
"Molecular Weight": 309.32500000000005,
"QED": 0.7744063840235912
} | C17H15N3O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccccn1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc2c([16*])cc(=O)[nH]c2c1', ['8', '16']]] |
CC(C)(C)C(=O)OC[C@H]1O[C@H](OCC2CC2)C=CC1=O | {
"ESOL (logS)": -6.1275582,
"LogP": 1.8525,
"Molecular Weight": 282.336,
"QED": 0.7201475421928826
} | C15H22O5 | ['[1*]C(=O)C(C)(C)C', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1C=CC(=O)[C@@H]([13*])O1', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C(=O)C(C)(C)C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1C=CC(=O)[C@@H]([13*])O1', ['3', '13']], ['[4*]C[8*]', '[13*][C@@H]1C=CC(=O)[C@@H]([13*])O1', ['8', '13']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1nc(C)n(C2CCCN(C(=O)C(C)Cc3cccs3)C2)n1 | {
"ESOL (logS)": -6.420538800000001,
"LogP": 2.9987400000000015,
"Molecular Weight": 332.473,
"QED": 0.8646712342060937
} | C17H24N4OS | ['[9*]n1nc(C)nc1C', '[5*]N1CCCC([15*])C1', '[1*]C(=O)C(C)C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C(=O)C(C)C[8*]', '[14*]c1cccs1', ['8', '14']], ['[9*]n1nc(C)nc1C', '[5*]N1CCCC([15*])C1', ['9', '15']]] |
CCC1(c2ccccc2)NC(=O)N(CC(=O)NNC(=O)COc2ccc(Cl)cc2C)C1=O | {
"ESOL (logS)": -8.617302,
"LogP": 2.0319200000000004,
"Molecular Weight": 458.9020000000002,
"QED": 0.4333127374279802
} | C22H23ClN4O5 | ['[8*]CC', '[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1ccccc1', '[4*]CC(=O)NNC(=O)C[8*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1C'] | [['[3*]O[3*]', '[4*]CC(=O)NNC(=O)C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1C', ['3', '16']], ['[4*]CC(=O)NNC(=O)C[8*]', '[10*]N1C(=O)NC([13*])([13*])C1=O', ['8', '10']], ['[8*]CC', '[10*]N1C(=O)NC([13*])([13*])C1=O', ['8', '13']], ['[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1ccccc1', ['13', '16']]] |
COc1ccc(CNC(=O)C2CC(=O)N(c3cnn(C)c3)C2)cc1 | {
"ESOL (logS)": -5.8716464,
"LogP": 1.0979999999999994,
"Molecular Weight": 328.37200000000007,
"QED": 0.8915417802022796
} | C17H20N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CC([15*])CC1=O', '[16*]c1cnn(C)c1', ['10', '16']]] |
CCOCC(C)O[C@@H]1OCc2c(cc3n(c2=O)Cc2cc4ccccc4nc2-3)[C@@]1(O)CC | {
"ESOL (logS)": -8.550390600000002,
"LogP": 3.320700000000002,
"Molecular Weight": 436.50800000000015,
"QED": 0.4993404742011104
} | C25H28N2O5 | ['[4*]CC', '[3*]O[3*]', '[4*]CC([4*])C', '[3*]O[3*]', '[13*][C@@H]1OCc2c(cc3n(c2=O)Cc2cc4ccccc4nc2-3)[C@@]1(O)CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1OCc2c(cc3n(c2=O)Cc2cc4ccccc4nc2-3)[C@@]1(O)CC', ['3', '13']]] |
COc1cc(N2CCN(CC(=O)N3CCC(=O)CC3)C2=O)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1 | {
"ESOL (logS)": -13.188305000000003,
"LogP": 4.241400000000002,
"Molecular Weight": 656.1650000000001,
"QED": 0.3240992901986199
} | C30H34ClN7O6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[10*]N1CCN([10*])C1=O', '[1*]C(=O)C[8*]', '[5*]N1CCC(=O)CC1', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N[5*]', '[16*]c1ccccc1S(=O)(=O)C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC(=O)CC1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1S(=O)(=O)C(C... |
O=C(O)c1ccc(N2CCN(C(=O)N3CCOCC3)CC2)cc1 | {
"ESOL (logS)": -3.5742082000000006,
"LogP": 0.9590000000000001,
"Molecular Weight": 319.36100000000005,
"QED": 0.8787963772744609
} | C16H21N3O4 | ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1n[nH]c(CC(=O)N2CC(C)C(O)(C(C)C)C2)n1 | {
"ESOL (logS)": -3.643581599999999,
"LogP": 0.5210199999999992,
"Molecular Weight": 266.34499999999997,
"QED": 0.835390069689483
} | C13H22N4O2 | ['[14*]c1nc(C)n[nH]1', '[1*]C(=O)C[8*]', '[5*]N1CC(C)C([15*])(O)C1', '[8*]C(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N1CC(C)C([15*])(O)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[14*]c1nc(C)n[nH]1', ['8', '14']], ['[8*]C(C)C', '[5*]N1CC(C)C([15*])(O)C1', ['8', '15']]] |
Cc1cc(Cl)ccc1OCCCN1CCCS1(=O)=O | {
"ESOL (logS)": -6.7709048,
"LogP": 2.452820000000001,
"Molecular Weight": 303.811,
"QED": 0.7850535313628046
} | C13H18ClNO3S | ['[16*]c1ccc(Cl)cc1C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCCS1(=O)=O'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1C', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCCS1(=O)=O', ['4', '5']]] |
Cc1ccccc1[C@H]1C[C@@H]1C(=O)N1CCC[C@H]([NH+]2CCCCCC2)C1 | {
"ESOL (logS)": -5.650922400000002,
"LogP": 2.54842,
"Molecular Weight": 341.51900000000023,
"QED": 0.897829487060418
} | C22H33N2O+ | ['[16*]c1ccccc1C', '[15*][C@H]1C[C@@H]1[15*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]([15*])C1', '[5*][NH+]1CCCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[5*][NH+]1CCCCCC1', '[5*]N1CCC[C@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*][C@H]1C[C@@H]1[15*]', ['6', '15']], ['[15*][C@H]1C[C@@H]1[15*]', '[16*]c1ccccc1C', ['15', '16']]] |
CCOC(=O)C(NC(C)=O)c1ccccc1 | {
"ESOL (logS)": -4.8067342,
"LogP": 1.4269,
"Molecular Weight": 221.256,
"QED": 0.7823225450152874
} | C12H15NO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', '[1*]C(C)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
NC(=O)c1ccccc1NC(=O)CCCOc1ccccc1 | {
"ESOL (logS)": -8.1671364,
"LogP": 2.5832000000000006,
"Molecular Weight": 298.3419999999999,
"QED": 0.7707987169623612
} | C17H18N2O3 | ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CCNc1ncc(C(=O)N2CCc3cccc(F)c3C2)s1 | {
"ESOL (logS)": -5.4582186,
"LogP": 2.9125000000000014,
"Molecular Weight": 305.378,
"QED": 0.9481140342271522
} | C15H16FN3OS | ['[4*]CC', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[1*]C([6*])=O', '[5*]N1CCc2cccc(F)c2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2cccc(F)c2C1', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']]] |
CCC(C)n1nccc1NC(=O)CCc1nc(-c2ccccn2)no1 | {
"ESOL (logS)": -8.4107514,
"LogP": 2.870400000000001,
"Molecular Weight": 340.387,
"QED": 0.709847726105323
} | C17H20N6O2 | ['[8*]C(C)CC', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C(C)CC', '[9*]n1nccc1[14*]', ['8', '9']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ccccn1', ['14', '14']]] |
Cc1ccc(C)c(C(=O)COc2cccc(N)c2)c1 | {
"ESOL (logS)": -6.1017896,
"LogP": 3.1473400000000007,
"Molecular Weight": 255.317,
"QED": 0.6741499930692184
} | C16H17NO2 | ['[16*]c1cc(C)ccc1C', '[4*]CC([6*])=O', '[3*]O[3*]', '[16*]c1cccc(N)c1'] | [['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(N)c1', ['3', '16']], ['[4*]CC([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']]] |
COc1ccccc1NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.636708000000001,
"LogP": 3.1404000000000014,
"Molecular Weight": 394.8800000000001,
"QED": 0.8447791303107018
} | C18H19ClN2O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']]] |
CCOc1cc(Br)cc(C#N)c1OC(C)=O | {
"ESOL (logS)": -5.2236872000000005,
"LogP": 2.644780000000001,
"Molecular Weight": 284.109,
"QED": 0.6320816761737417
} | C11H10BrNO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc(Br)cc(C#N)c1[16*]', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(Br)cc(C#N)c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc(Br)cc(C#N)c1[16*]', ['3', '16']]] |
Cc1cc2c(=O)n(CC(=O)c3ccc(C)c(C)c3)cnc2s1 | {
"ESOL (logS)": -5.724523600000001,
"LogP": 3.266160000000002,
"Molecular Weight": 312.394,
"QED": 0.6975108615018208
} | C17H16N2O2S | ['[9*]n1cnc2sc(C)cc2c1=O', '[6*]C(=O)C[8*]', '[16*]c1ccc(C)c(C)c1'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc(C)c(C)c1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cnc2sc(C)cc2c1=O', ['8', '9']]] |
O=C(NO)C(Cc1ccccc1)C(=O)N1CCC2(CC1)C(=O)NCN2c1ccccc1 | {
"ESOL (logS)": -6.454061000000001,
"LogP": 1.3058000000000007,
"Molecular Weight": 422.4850000000002,
"QED": 0.38311130829939644
} | C23H26N4O4 | ['[1*]C(=O)C(C[8*])C(=O)NO', '[16*]c1ccccc1', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C[8*])C(=O)NO', '[5*]N1CCC2(CC1)C(=O)NCN2[5*]', ['1', '5']], ['[5*]N1CCC2(CC1)C(=O)NCN2[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C(C[8*])C(=O)NO', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ncc(CNC(=O)NCc2ccc(-n3cncn3)cc2)s1 | {
"ESOL (logS)": -6.328006800000001,
"LogP": 2.03162,
"Molecular Weight": 328.401,
"QED": 0.7503692349480237
} | C15H16N6OS | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]... |
COc1ccccc1OC(=O)C1CC1(Cl)Cl | {
"ESOL (logS)": -5.2413168,
"LogP": 2.7944000000000013,
"Molecular Weight": 261.1039999999999,
"QED": 0.4764927845146684
} | C11H10Cl2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*]C1CC1(Cl)Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CC1(Cl)Cl', ['6', '15']]] |
CCCCCC[C@H](C(=O)N1C[C@@H](Oc2ccc3c(c2)OCO3)C[C@H]1C(=O)O)n1cnc(NC(=O)c2ccccc2S(=O)(=O)O)c1 | {
"ESOL (logS)": -14.952561400000002,
"LogP": 3.7554000000000016,
"Molecular Weight": 642.6870000000004,
"QED": 0.1820380087147521
} | C30H34N4O10S | ['[1*]C(=O)[C@H]([8*])CCCCCC', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', '[6*]C(=O)O', '[9*]n1cnc([14*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1S(=O)(=O)O'] | [['[1*]C(=O)[C@H]([8*])CCCCCC', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[5*]N1C[C@@H]([15*])C[C@H]1[13*]', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[5*]N[5*]', '[9*]n1cnc([14*])c1', ['5', '14']], ['[6*]C(=O)O', '[5*]N1C[C@@H]... |
CC(c1cccnc1)N(C)C(=O)c1cc(C2CC2)nc2ccccc12 | {
"ESOL (logS)": -7.3912498000000015,
"LogP": 4.340400000000003,
"Molecular Weight": 331.41900000000004,
"QED": 0.714218583246131
} | C21H21N3O | ['[4*]C([8*])C', '[16*]c1cccnc1', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1cccnc1', ['8', '16']], ['[14*]c1cc([16*])c2ccccc2n1', '[15*]C1CC1', ['14', '15']]] |
O=C(NCCc1ccco1)C1CCOc2ccccc2C1 | {
"ESOL (logS)": -5.9303376,
"LogP": 2.5797,
"Molecular Weight": 285.343,
"QED": 0.9390462852696303
} | C17H19NO3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccco1', '[15*]C1CCOc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCOc2ccccc2C1', ['6', '15']], ['[4*]CC[8*]', '[14*]c1ccco1', ['8', '14']]] |
CNC(=O)c1cccc(OC(=O)COc2ccc(F)c(Cl)c2)c1 | {
"ESOL (logS)": -7.082503800000001,
"LogP": 2.823100000000001,
"Molecular Weight": 337.73400000000004,
"QED": 0.6728185137126235
} | C16H13ClFNO4 | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)c(Cl)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
COc1cc(C2NC(=O)c3cccc(C)c3N2)cc(OC)c1OC | {
"ESOL (logS)": -6.185081200000001,
"LogP": 2.8749200000000013,
"Molecular Weight": 328.3680000000001,
"QED": 0.9030964068722913
} | C18H20N2O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[13*]C1NC(=O)c2cccc(C)c2N1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[13*]C1NC(=O)c2cccc(C)c2N1', '[16*]c1cc([16*])c([16*])c([16*])c1', ['13', '16']]] |
CCCc1csc(NC(=O)NC2CCCn3ncnc32)n1 | {
"ESOL (logS)": -5.64818,
"LogP": 2.3437,
"Molecular Weight": 306.395,
"QED": 0.9077103470280091
} | C13H18N6OS | ['[8*]CCC', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC1CCCn2ncnc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCCn2ncnc21', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[8*]CCC', '[14*]c1csc([14*])n1', ['8', '14']]] |
CC(C)NC(=O)NCc1ccc(C(=O)OCC(=O)C(C#N)=C2Nc3ccccc3N2)cc1 | {
"ESOL (logS)": -8.804016,
"LogP": 2.892880000000001,
"Molecular Weight": 433.4680000000001,
"QED": 0.29978254132134824
} | C23H23N5O4 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC(=O)C(C#N)=C1Nc2ccccc2N1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)C(C#N)=C1Nc2ccccc2N1', ['3', '4']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6'... |
Cc1cc(NC(=O)CSc2ccc(NC(=O)C3CC3)nn2)no1 | {
"ESOL (logS)": -6.9198742,
"LogP": 1.8523199999999997,
"Molecular Weight": 333.3730000000001,
"QED": 0.7761883089468369
} | C14H15N5O3S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccc([14*])nn1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1... |
O=C(NO)c1ccc(-c2ccn(CCNCc3cnc(-c4ccccc4)nc3)n2)s1 | {
"ESOL (logS)": -9.5168496,
"LogP": 2.977400000000002,
"Molecular Weight": 420.49800000000005,
"QED": 0.22994729248789436
} | C21H20N6O2S | ['[6*]C(=O)NO', '[14*]c1ccc([14*])s1', '[9*]n1ccc([14*])n1', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncc([16*])cn1', '[16*]c1ccccc1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)NO', '[14*]c1ccc([14*])s1', ['6', '14']], ['[4*]CC[8*]', '[9*]n1ccc([14*])n1', ['8', '9']], ['[4*]C[8*]', '[14*]c1ncc([16*])cn1', ['8', '16']], ['[14*]c1ccc([14*])s1', '[9*]n1ccc([14*])n1', ['14', '14']], ['[14*]c1ncc([16*])cn1... |
COc1cc(OC)c2c(C)coc2c1 | {
"ESOL (logS)": -4.051531400000001,
"LogP": 2.758420000000001,
"Molecular Weight": 192.214,
"QED": 0.7327397250696289
} | C11H12O3 | ['[3*]OC', '[16*]c1cc([16*])c2c(C)coc2c1', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])c2c(C)coc2c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c2c(C)coc2c1', ['3', '16']]] |
O=C(Nc1cccc(CNC(=O)N2CCC2)c1)c1ccc(F)cc1 | {
"ESOL (logS)": -6.451404800000001,
"LogP": 2.9933000000000014,
"Molecular Weight": 327.359,
"QED": 0.9067119105639525
} | C18H18FN3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8'... |
Cn1cc(C(=O)N2CCC3(CC2)OCCCC3O)c2ccccc21 | {
"ESOL (logS)": -3.7505264,
"LogP": 2.3244000000000007,
"Molecular Weight": 328.412,
"QED": 0.873992755471725
} | C19H24N2O3 | ['[16*]c1cn(C)c2ccccc12', '[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCCC2O'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCCCC2O', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2ccccc12', ['6', '16']]] |
CC(C)N1CCc2nc(-c3ccc(N)cc3)sc2C1 | {
"ESOL (logS)": -4.675155000000002,
"LogP": 3.158800000000001,
"Molecular Weight": 273.4050000000001,
"QED": 0.8546528532076704
} | C15H19N3S | ['[4*]C(C)C', '[5*]N1CCc2nc([14*])sc2C1', '[16*]c1ccc(N)cc1'] | [['[4*]C(C)C', '[5*]N1CCc2nc([14*])sc2C1', ['4', '5']], ['[5*]N1CCc2nc([14*])sc2C1', '[16*]c1ccc(N)cc1', ['14', '16']]] |
O=C(COc1ncnc2ccccc12)NCc1cccc(Cl)c1 | {
"ESOL (logS)": -7.118572200000001,
"LogP": 2.9784000000000006,
"Molecular Weight": 327.7710000000001,
"QED": 0.7821647733400193
} | C17H14ClN3O2 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1ncnc2ccccc12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncnc2ccccc12', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
COc1ccccc1OCC(=O)Nc1nnc(CC(C)C)s1 | {
"ESOL (logS)": -8.291193400000001,
"LogP": 2.7627000000000006,
"Molecular Weight": 321.402,
"QED": 0.8486282881912148
} | C15H19N3O3S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]CC(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COC(=O)CCOC1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3 | {
"ESOL (logS)": -6.382423400000001,
"LogP": 2.7741000000000007,
"Molecular Weight": 370.4420000000002,
"QED": 0.5564297037426836
} | C19H30O7 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[13*]C1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[13*]C1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3', ['3', '13']]] |
N#Cc1cccc(-c2ncc(C(=O)N3CCN(C(=O)c4ccc(Br)cc4)C(c4ccc(Cl)cc4)C3)o2)c1 | {
"ESOL (logS)": -9.800538400000002,
"LogP": 5.968680000000004,
"Molecular Weight": 575.85,
"QED": 0.2991140983082278
} | C28H20BrClN4O3 | ['[16*]c1cccc(C#N)c1', '[14*]c1cnc([14*])o1', '[1*]C([6*])=O', '[5*]N1CCN([5*])C([13*])C1', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])C([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])C([13*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])o1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']], ['[5*]N1CCN([5*])C([13*])C1', '[16*]c1ccc(Cl)cc1', ['13', '16']], ['[14*]c1cnc([14*])o1', '... |
O=C(CNC(=O)NCC(O)c1ccco1)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -7.045839599999999,
"LogP": 1.9042999999999997,
"Molecular Weight": 337.76300000000003,
"QED": 0.6459883626473902
} | C15H16ClN3O4 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[14*]c1ccco1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[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)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[4*]CC([8*])O', '[14*]c1ccco1', ['8', '14']]] |
Cc1ccc2c(C(Nc3ccc(C(F)(F)F)cc3)c3ccccc3Cl)c(C)[nH]c2c1 | {
"ESOL (logS)": -10.085904200000005,
"LogP": 7.658440000000005,
"Molecular Weight": 428.88500000000016,
"QED": 0.3428127574446715
} | C24H20ClF3N2 | ['[16*]c1c(C)[nH]c2cc(C)ccc12', '[4*]C([8*])[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[16*]c1ccccc1Cl'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C([8*])[8*]', '[16*]c1c(C)[nH]c2cc(C)ccc12', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C[N+](CCCl)(CCCl)Cc1ccccc1[N+](=O)[O-].[Cl-] | {
"ESOL (logS)": -6.933851799999999,
"LogP": 0.02299999999999991,
"Molecular Weight": 327.639,
"QED": 0.3067185115592052
} | C12H17Cl3N2O2 | ['[5*][N+]([5*])([5*])C', '[4*]CCCl', '[4*]CCCl', '[4*]C[8*]', '[16*]c1ccccc1[N+](=O)[O-]', '[Cl-]'] | [['[4*]CCCl', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]CCCl', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[N+](=O)[O-]', ['8', '16']]] |
O=C(C1CC1)N1CCN(C(=O)[C@H]2CC[C@H](Cn3c(=O)[nH]c4ccccc4c3=O)CC2)CC1 | {
"ESOL (logS)": -6.116383600000002,
"LogP": 1.576999999999999,
"Molecular Weight": 438.5280000000003,
"QED": 0.7840313060039077
} | C24H30N4O4 | ['[1*]C([6*])=O', '[15*]C1CC1', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', '[8*]C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[8*]C[8*]', '[9*]n1c(=O)[nH]c2ccccc2c1=O', ['8', '9']], ['[8*]C[8*]', '[15*][C@H]1CC[C@H]([15*])CC1',... |
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(C(F)(F)F)cc1)OCCCC[C@H](C)O2 | {
"ESOL (logS)": -14.072306800000007,
"LogP": 6.038540000000007,
"Molecular Weight": 724.8430000000002,
"QED": 0.2711039350520671
} | C35H47F3N4O7S | ['[12*]S(=O)(=O)c1c(C)noc1C', '[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])OCCCC[C@H](C)Oc2ccc([16*])cc2C1=O', '[8*][C@@H](C)CO', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@@H]([13*])OCCCC[C@H](C)Oc2ccc([16*])cc2C1=O', ['5', '16']], ['[8*][C@@H](C)CO', '[10*]N1C[C@H](C)[C@@H]([13*])OCCCC[C@H](C)Oc2ccc([16*])cc2C1=... |
CC(=O)c1nc2cccnc2n1-c1ccc(C#N)cc1 | {
"ESOL (logS)": -4.1877978,
"LogP": 2.4947800000000004,
"Molecular Weight": 262.272,
"QED": 0.6650459956709205
} | C15H10N4O | ['[6*]C(C)=O', '[9*]n1c([14*])nc2cccnc21', '[16*]c1ccc(C#N)cc1'] | [['[6*]C(C)=O', '[9*]n1c([14*])nc2cccnc21', ['6', '14']], ['[9*]n1c([14*])nc2cccnc21', '[16*]c1ccc(C#N)cc1', ['9', '16']]] |
CC(CC(N)=O)Oc1ccc(Oc2ccccc2)cc1 | {
"ESOL (logS)": -7.664767200000001,
"LogP": 3.1216000000000017,
"Molecular Weight": 271.31600000000003,
"QED": 0.8776293260994129
} | C16H17NO3 | ['[4*]C(C)CC(N)=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C(C)CC(N)=O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']]] |
C=CCn1c(SCC(=O)c2ccc3c(c2)CCC3)nnc1C1CC1 | {
"ESOL (logS)": -9.191952800000003,
"LogP": 3.805200000000003,
"Molecular Weight": 339.4640000000001,
"QED": 0.4371864791314965
} | C19H21N3OS | ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1ccc2c(c1)CCC2', '[15*]C1CC1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc2c(c1)CCC2', ['6', '16']], ['[8*]CC=C', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', ['11', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['14', '15']]] |
Cn1cc(-c2ccc(C(F)(F)F)cc2Cl)c2ccc(C(=O)NS(C)(=O)=O)cc21 | {
"ESOL (logS)": -7.051524000000002,
"LogP": 4.206900000000004,
"Molecular Weight": 430.8350000000001,
"QED": 0.6765432543617134
} | C18H14ClF3N2O3S | ['[16*]c1ccc2c([16*])cn(C)c2c1', '[16*]c1ccc([16*])c(Cl)c1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc2c([16*])cn(C)c2c1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c(Cl)c1', ['8', '16']], ['[16*]c1ccc2c([16*])cn(C)c2c1', '[16*]c1ccc([16*])c(Cl)c1', ['16', '16']]] |
Cc1ccc(-n2nccn2)c(C(=O)N2CCC3(CC3)C[C@H]2CNc2cccc(C)n2)c1 | {
"ESOL (logS)": -8.039385000000003,
"LogP": 3.7760400000000027,
"Molecular Weight": 416.5290000000001,
"QED": 0.6850984436816805
} | C24H28N6O | ['[16*]c1ccc(C)cc1[16*]', '[9*]n1nccn1', '[1*]C([6*])=O', '[5*]N1CCC2(CC2)C[C@H]1[13*]', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1cccc(C)n1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC2)C[C@H]1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC2(CC2)C[C@H]1[13*]', ['8', '13']], ['[9*]n1nccn1', '[16*]c1ccc(C)cc1[16*]', ['9', '16']]... |
COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OCC(=O)Nc1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -10.937994200000002,
"LogP": 3.8354000000000017,
"Molecular Weight": 562.5310000000003,
"QED": 0.24422221155456256
} | C29H26N2O10 | ['[3*]OC', '[16*]c1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc([16*])c1[16*]', '[3*]OC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cc([C@@... |
O[C@@]1(c2ccccc2)C[n+]2cccnc2N1C1CCC1.[Br-] | {
"ESOL (logS)": -2.327379800000001,
"LogP": -1.409099999999998,
"Molecular Weight": 348.24399999999997,
"QED": 0.6784987884057742
} | C16H18BrN3O | ['[5*]N1c2nccc[n+]2C[C@]1([13*])O', '[16*]c1ccccc1', '[15*]C1CCC1', '[Br-]'] | [['[5*]N1c2nccc[n+]2C[C@]1([13*])O', '[15*]C1CCC1', ['5', '15']], ['[5*]N1c2nccc[n+]2C[C@]1([13*])O', '[16*]c1ccccc1', ['13', '16']]] |
Cc1csc(C(=O)N2CC(c3nc(-c4cccs4)no3)C2)c1 | {
"ESOL (logS)": -5.865617000000002,
"LogP": 3.4076200000000023,
"Molecular Weight": 331.4220000000001,
"QED": 0.737806089867283
} | C15H13N3O2S2 | ['[14*]c1cc(C)cs1', '[1*]C([6*])=O', '[5*]N1CC([15*])C1', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C)cs1', ['6', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']], ['[14*]c1noc([14*])n1', '[5*]N1CC([15*])C1', ['14', '15']]] |
Cc1ccccc1N=C(S)Nc1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -5.989083400000001,
"LogP": 3.932620000000002,
"Molecular Weight": 287.34400000000005,
"QED": 0.29532897816053
} | C14H13N3O2S | ['[5*]NC(S)=Nc1ccccc1C', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[5*]NC(S)=Nc1ccccc1C', '[16*]c1cccc([N+](=O)[O-])c1', ['5', '16']]] |
CC(=O)N(Cc1ncc(C)o1)C1CCN(CCOc2ccccc2)C1 | {
"ESOL (logS)": -8.384684,
"LogP": 2.484820000000001,
"Molecular Weight": 343.427,
"QED": 0.7729355601420711
} | C19H25N3O3 | ['[1*]C(C)=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ncc(C)o1', '[5*]N1CCC([15*])C1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCC([15*])C1', ['4', '5']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])C1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ncc(C)o1', [... |
COc1ccc2nc(CI)c(CI)nc2c1 | {
"ESOL (logS)": -6.8004284,
"LogP": 3.5084000000000017,
"Molecular Weight": 440.0220000000001,
"QED": 0.541912969750177
} | C11H10I2N2O | ['[3*]OC', '[14*]c1nc2ccc([16*])cc2nc1[14*]', '[8*]CI', '[8*]CI'] | [['[3*]OC', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['3', '16']], ['[8*]CI', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['8', '14']], ['[8*]CI', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['8', '14']]] |
Cc1ncc(CO)c(CNc2ccc(-c3nc4ccccc4[nH]3)cc2)c1O | {
"ESOL (logS)": -7.538877000000001,
"LogP": 3.743320000000002,
"Molecular Weight": 360.41700000000003,
"QED": 0.43489463087358526
} | C21H20N4O2 | ['[16*]c1cnc(C)c(O)c1[16*]', '[8*]CO', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc2ccccc2[nH]1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CO', '[16*]c1cnc(C)c(O)c1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1cnc(C)c(O)c1[16*]', ['8', '16']], ['[14*]c1nc2ccccc2[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCC(=O)NC(C)c1ccc(Br)cc1 | {
"ESOL (logS)": -5.428955600000001,
"LogP": 3.0363000000000016,
"Molecular Weight": 256.143,
"QED": 0.8843264249756636
} | C11H14BrNO | ['[1*]C(=O)CC', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
Cc1ccc(CCNC(=O)N(C2CC2)C(C)C(C)C)cn1 | {
"ESOL (logS)": -7.861565200000001,
"LogP": 3.1510200000000017,
"Molecular Weight": 289.423,
"QED": 0.8740902201325113
} | C17H27N3O | ['[16*]c1ccc(C)nc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[15*]C1CC1', '[4*]C(C)C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
O=C1CCCN1CC#CC[NH+]1CCCC1 | {
"ESOL (logS)": -2.026508400000001,
"LogP": -0.7090999999999978,
"Molecular Weight": 207.29699999999997,
"QED": 0.5945806063791436
} | C12H19N2O+ | ['[10*]N1CCCC1=O', '[4*]CC#CC[8*]', '[5*][NH+]1CCCC1'] | [['[4*]CC#CC[8*]', '[5*][NH+]1CCCC1', ['4', '5']], ['[4*]CC#CC[8*]', '[10*]N1CCCC1=O', ['8', '10']]] |
CCN1C(=O)CCCC12CCCN(C(=O)Cc1ccc(F)cc1)C2 | {
"ESOL (logS)": -5.7289318,
"LogP": 2.761800000000001,
"Molecular Weight": 332.419,
"QED": 0.8538684791618801
} | C19H25FN2O2 | ['[8*]CC', '[5*]N1CCCC2(CCCC(=O)N2[10*])C1', '[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC2(CCCC(=O)N2[10*])C1', ['1', '5']], ['[8*]CC', '[5*]N1CCCC2(CCCC(=O)N2[10*])C1', ['8', '10']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
Cn1c(CN2CCOCC2)nnc1SCc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.8785468000000005,
"LogP": 2.593000000000001,
"Molecular Weight": 338.86400000000003,
"QED": 0.7839283246087961
} | C15H19ClN4OS | ['[14*]c1nnc([14*])n1C', '[4*]C[8*]', '[5*]N1CCOCC1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1nnc([14*])n1C', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']]] |
CC(=O)O[C@@H]1C2=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)COC4C[C@H](O)[C@@]3(C)[C@H]1O)C2(C)C | {
"ESOL (logS)": -13.5151158,
"LogP": 3.5275000000000007,
"Molecular Weight": 855.9340000000001,
"QED": 0.1118841263114366
} | C47H53NO14 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@@H]1C2=C(C)[C@@H]([15*])C[C@@](O)([C@@H]([15*])[C@H]3[C@@](C)([C@@H](O)CC4OC[C@]43[15*])[C@H]1O)C2(C)C', '[3*]O[3*]', '[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[1*... | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H](O)[C@@H]([4*])[8*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[15*][C@@H]1C2=C(C)[C@@H]([15*])C[C@@](O)([C@@H]([15*])[C@H]3[C@@](C)(... |
CC(C#N)CN(C)C(=O)CN(C)c1ccc(C#N)cn1 | {
"ESOL (logS)": -5.5269715999999995,
"LogP": 1.0075599999999998,
"Molecular Weight": 271.324,
"QED": 0.7975442913690677
} | C14H17N5O | ['[4*]CC(C)C#N', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[14*]c1ccc(C#N)cn1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CC(C)C#N', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccc(C#N)cn1', ['5', '14']]] |
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