smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1ccc(C(=O)N[C@@H](C)CCCO)cc1[N+](=O)[O-] | {
"ESOL (logS)": -6.665273999999999,
"LogP": 1.79402,
"Molecular Weight": 266.29699999999997,
"QED": 0.6061528272103867
} | C13H18N2O4 | ['[16*]c1ccc(C)c([N+](=O)[O-])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C)CCCO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)CCCO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([N+](=O)[O-])c1', ['6', '16']]] |
COc1cc(C)cc(-c2c(-c3ccc(-c4cccc(C(C)=O)c4)nc3)cnn2CC#N)c1 | {
"ESOL (logS)": -9.856474600000004,
"LogP": 5.322300000000006,
"Molecular Weight": 422.48800000000017,
"QED": 0.39279268491016867
} | C26H22N4O2 | ['[3*]OC', '[16*]c1cc([16*])cc(C)c1', '[9*]n1ncc([16*])c1[14*]', '[14*]c1ccc([16*])cn1', '[16*]c1cccc([16*])c1', '[6*]C(C)=O', '[8*]CC#N'] | [['[3*]OC', '[16*]c1cc([16*])cc(C)c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC#N', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[9*]n1ncc([16*])c1[14*]', '[16*]c1cc([16*])cc(C)c1', ['14', '16']], ['[14*]c1ccc([16*])cn1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[9*]n1ncc([16*])c1[14*]',... |
Cc1c(SC2CCCCC2)n(COCN2CCOCC2)c(=O)[nH]c1=O | {
"ESOL (logS)": -7.009,
"LogP": 1.5336199999999998,
"Molecular Weight": 369.4870000000001,
"QED": 0.7666820064780508
} | C17H27N3O4S | ['[9*]n1c([14*])c(C)c(=O)[nH]c1=O', '[11*]S[11*]', '[15*]C1CCCCC1', '[8*]COCN1CCOCC1'] | [['[8*]COCN1CCOCC1', '[9*]n1c([14*])c(C)c(=O)[nH]c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])c(C)c(=O)[nH]c1=O', ['11', '14']], ['[11*]S[11*]', '[15*]C1CCCCC1', ['11', '15']]] |
Nc1nc(-c2ccc(Cl)cc2)cc(-c2nc3cccnc3[nH]2)n1 | {
"ESOL (logS)": -4.949130800000001,
"LogP": 3.3175000000000017,
"Molecular Weight": 322.759,
"QED": 0.5901871733357891
} | C16H11ClN6 | ['[14*]c1cc([14*])nc(N)n1', '[16*]c1ccc(Cl)cc1', '[14*]c1nc2cccnc2[nH]1'] | [['[14*]c1cc([14*])nc(N)n1', '[14*]c1nc2cccnc2[nH]1', ['14', '14']], ['[14*]c1cc([14*])nc(N)n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
CS(=O)(=O)NCc1nnc(SCc2ccccc2C(F)(F)F)o1 | {
"ESOL (logS)": -7.6265558,
"LogP": 2.4299,
"Molecular Weight": 367.374,
"QED": 0.789604746570805
} | C12H12F3N3O3S2 | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o... |
Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccc1N | {
"ESOL (logS)": -4.0093382,
"LogP": 2.42432,
"Molecular Weight": 251.29300000000003,
"QED": 0.6852992721347086
} | C14H13N5 | ['[16*]c1ccc(N)c(C)c1', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccncc1'] | [['[14*]c1n[nH]c([14*])n1', '[16*]c1ccc(N)c(C)c1', ['14', '16']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
Cc1cc(C2CCCN2CCc2nc3ccccc3c(=O)[nH]2)on1 | {
"ESOL (logS)": -6.052626400000001,
"LogP": 2.59912,
"Molecular Weight": 324.38400000000007,
"QED": 0.7982107092114852
} | C18H20N4O2 | ['[14*]c1cc(C)no1', '[5*]N1CCCC1[13*]', '[4*]CC[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1'] | [['[4*]CC[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cc(C)no1', ['13', '14']]] |
CC(C)Nc1cc(N2CCC3(CC2)CNC(=O)C3)ncn1 | {
"ESOL (logS)": -4.276316599999999,
"LogP": 1.4033999999999995,
"Molecular Weight": 289.3829999999999,
"QED": 0.8800573023717383
} | C15H23N5O | ['[4*]C(C)C', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[5*]N1CCC2(CC1)CNC(=O)C2'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N1CCC2(CC1)CNC(=O)C2', '[14*]c1cc([14*])ncn1', ['5', '14']]] |
CCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21 | {
"ESOL (logS)": -5.1385008,
"LogP": 2.0766,
"Molecular Weight": 349.39400000000006,
"QED": 0.6767656651951948
} | C19H19N5O2 | ['[8*]CCCC', '[9*]n1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21'] | [['[8*]CCCC', '[9*]n1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3cccc(C)c3nc21', ['8', '9']]] |
Cc1cc(C(C)NC(=O)NCCC(=O)NC2CCCC2)c(C)s1 | {
"ESOL (logS)": -7.976077000000001,
"LogP": 3.1740400000000015,
"Molecular Weight": 337.4890000000001,
"QED": 0.7460001636061364
} | C17H27N3O2S | ['[16*]c1cc(C)sc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[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*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[4*]C([8*])C', '[16*]c1cc(C)sc1C', ['8', '16']]] |
CC(C)COC(=O)N1CCC([NH2+]CCc2nnc3ccccn23)CC1 | {
"ESOL (logS)": -6.720107,
"LogP": 1.0922000000000005,
"Molecular Weight": 346.45500000000004,
"QED": 0.8494938899393184
} | C18H28N5O2+ | ['[4*]CC(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*][NH2+][5*]', '[4*]CC[8*]', '[14*]c1nnc2ccccn12'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[4*]CC[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[5*][NH2+][5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]CC[8*]', '[14*]c1nnc2ccccn12', ['8', '14']]] |
CCOC(=O)COc1ccc(Sc2ccc(O)c(CN)c2)c(Cl)c1Cl | {
"ESOL (logS)": -9.664257800000003,
"LogP": 4.250800000000003,
"Molecular Weight": 402.2990000000002,
"QED": 0.6742386762622081
} | C17H17Cl2NO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1Cl', '[11*]S[11*]', '[16*]c1ccc(O)c([16*])c1', '[8*]CN'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(Cl)c1Cl', ['3', '16']], ['[8*]CN', '[16*]c1ccc(O)c([16*])c1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccc([16*])c(Cl)c1Cl', ['11', '16']], ['[11*]S[11*]', '[16*... |
CC(=O)c1ccc(NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)cc1 | {
"ESOL (logS)": -7.167566400000001,
"LogP": 4.126100000000003,
"Molecular Weight": 338.40700000000004,
"QED": 0.8232667876880311
} | C20H22N2O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
C[C@@H]1CC[C@H](C(N)=O)CN1S(=O)(=O)c1cc(C(N)=O)n(C)c1 | {
"ESOL (logS)": -3.995097800000001,
"LogP": -0.6014999999999986,
"Molecular Weight": 328.39400000000006,
"QED": 0.764177183300265
} | C13H20N4O4S | ['[5*]N1C[C@@H]([15*])CC[C@H]1C', '[6*]C(N)=O', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', '[6*]C(N)=O'] | [['[5*]N1C[C@@H]([15*])CC[C@H]1C', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', ['5', '12']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1cc([14*])n(C)c1', ['6', '14']], ['[6*]C(N)=O', '[5*]N1C[C@@H]([15*])CC[C@H]1C', ['6', '15']]] |
CC(C)(O)c1cc(-c2ccnn2-c2ccccc2)c(C#N)c(N)n1 | {
"ESOL (logS)": -5.159897000000001,
"LogP": 2.6155799999999996,
"Molecular Weight": 319.3680000000001,
"QED": 0.7725317814718077
} | C18H17N5O | ['[8*]C(C)(C)O', '[14*]c1cc([16*])c(C#N)c(N)n1', '[9*]n1nccc1[14*]', '[16*]c1ccccc1'] | [['[8*]C(C)(C)O', '[14*]c1cc([16*])c(C#N)c(N)n1', ['8', '14']], ['[9*]n1nccc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nccc1[14*]', '[14*]c1cc([16*])c(C#N)c(N)n1', ['14', '16']]] |
COc1ccc(NC(=S)Nc2ccc3c(c2)nc(C)n3Cc2ccccc2)cc1 | {
"ESOL (logS)": -8.922270200000003,
"LogP": 5.210520000000003,
"Molecular Weight": 402.52300000000014,
"QED": 0.4488959571437801
} | C23H22N4OS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]NC(=S)N[5*]', '[9*]n1c(C)nc2cc([16*])ccc21', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[9*]n1c(C)nc2cc([16*])ccc21', ['5', '16']], ['[8*]C[8*]', '[9*]n1c(C)nc2cc([16*])ccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCn1nc(-c2ccc3c(c2)OCO3)cc(C#N)c1=O | {
"ESOL (logS)": -4.6304077999999995,
"LogP": 1.9206799999999997,
"Molecular Weight": 283.287,
"QED": 0.8596553310770179
} | C15H13N3O3 | ['[8*]CCC', '[9*]n1nc([14*])cc(C#N)c1=O', '[16*]c1ccc2c(c1)OCO2'] | [['[8*]CCC', '[9*]n1nc([14*])cc(C#N)c1=O', ['8', '9']], ['[9*]n1nc([14*])cc(C#N)c1=O', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
CC1CCN(C(=O)c2cnn(-c3ccccc3F)c2)CC1 | {
"ESOL (logS)": -4.720100600000001,
"LogP": 2.8835000000000015,
"Molecular Weight": 287.3380000000001,
"QED": 0.8515338325637141
} | C16H18FN3O | ['[5*]N1CCC(C)CC1', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1F', ['9', '16']]] |
CC(C)(C)NC(=O)NCCS(=O)(=O)N1CCc2ccccc21 | {
"ESOL (logS)": -5.4179488000000005,
"LogP": 1.4766000000000006,
"Molecular Weight": 325.434,
"QED": 0.879884152384187
} | C15H23N3O3S | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCS([12*])(=O)=O', '[5*]N1CCc2ccccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CCS([12*])(=O)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCc2ccccc21', '[4*]CCS([12*])(=O)=O', ['5', '12']]] |
CCOc1c(Cl)cc(C(=O)N2CCCC(C)C2)cc1OC | {
"ESOL (logS)": -6.8154378000000015,
"LogP": 3.6194000000000024,
"Molecular Weight": 311.809,
"QED": 0.852210977396193
} | C16H22ClNO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', '[1*]C([6*])=O', '[5*]N1CCCC(C)C1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['6', '16']]] |
COC(=O)C(NC(=O)c1csc(Cc2ccccc2)n1)C(C)C | {
"ESOL (logS)": -7.621654,
"LogP": 2.6613000000000007,
"Molecular Weight": 332.42500000000007,
"QED": 0.8258990039813389
} | C17H20N2O3S | ['[3*]OC', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1csc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C(C)C', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C(=O)Nc1cccc(NC(=O)CCC(C)(C)C)c1)n1cccn1 | {
"ESOL (logS)": -8.4311346,
"LogP": 3.8476000000000026,
"Molecular Weight": 342.443,
"QED": 0.8370407288996534
} | C19H26N4O2 | ['[1*]C(=O)C([8*])C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CCC(C)(C)C', '[9*]n1cccn1'] | [['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C([8*])C', '[9*]n1cccn1', ['8', '9']]] |
O=C(CCl)NCCN1C(=O)CC(c2ccccc2)C1=O | {
"ESOL (logS)": -5.6603586,
"LogP": 0.8841000000000001,
"Molecular Weight": 294.73800000000006,
"QED": 0.6475709206295027
} | C14H15ClN2O3 | ['[1*]C(=O)CCl', '[5*]N[5*]', '[4*]CC[8*]', '[10*]N1C(=O)CC([15*])C1=O', '[16*]c1ccccc1'] | [['[1*]C(=O)CCl', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[10*]N1C(=O)CC([15*])C1=O', ['8', '10']], ['[10*]N1C(=O)CC([15*])C1=O', '[16*]c1ccccc1', ['15', '16']]] |
Cc1ccc(C(=O)N2CCc3cc(F)ccc3C2)cc1 | {
"ESOL (logS)": -4.283328400000001,
"LogP": 3.332620000000002,
"Molecular Weight": 269.31899999999996,
"QED": 0.7772894014618151
} | C17H16FNO | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N1CCc2cc(F)ccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc(F)ccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
O=[N+]([O-])c1ccc(-c2nnc(-c3cc(Cl)ccc3O)[nH]2)cc1 | {
"ESOL (logS)": -5.7072818000000005,
"LogP": 3.405900000000001,
"Molecular Weight": 316.704,
"QED": 0.5687638758120399
} | C14H9ClN4O3 | ['[16*]c1ccc([N+](=O)[O-])cc1', '[14*]c1nnc([14*])[nH]1', '[16*]c1cc(Cl)ccc1O'] | [['[14*]c1nnc([14*])[nH]1', '[16*]c1ccc([N+](=O)[O-])cc1', ['14', '16']], ['[14*]c1nnc([14*])[nH]1', '[16*]c1cc(Cl)ccc1O', ['14', '16']]] |
CCc1ccc(NCC(O)c2ccc(F)c(N)c2)cc1 | {
"ESOL (logS)": -6.807855800000001,
"LogP": 3.115800000000001,
"Molecular Weight": 274.339,
"QED": 0.7341922760031415
} | C16H19FN2O | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccc(F)c(N)c1'] | [['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]CC([8*])O', '[16*]c1ccc(F)c(N)c1', ['8', '16']]] |
COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(Cl)cc(NS(=O)(=O)c3ccc(F)cc3)c2F)n1 | {
"ESOL (logS)": -13.618946200000003,
"LogP": 5.299900000000003,
"Molecular Weight": 618.0660000000003,
"QED": 0.18714379373705298
} | C27H26ClF2N7O4S | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[C@@H]([4*])C', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1nc([14*])c([14*])[nH]1', '[15*]C1CC1', '[16*]c1cc(Cl)cc([16*])c1F', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(F)cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(Cl... |
O=C(Cc1ccc(Cl)cc1Cl)NCc1cccnc1 | {
"ESOL (logS)": -6.4778468,
"LogP": 3.247300000000001,
"Molecular Weight": 295.169,
"QED": 0.9404612089433264
} | C14H12Cl2N2O | ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1Cl', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1Cl', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCNC(=O)c1ccc(NC(=O)N(C)C(C)CC#N)c(C)c1 | {
"ESOL (logS)": -6.6664216000000005,
"LogP": 2.510600000000001,
"Molecular Weight": 302.378,
"QED": 0.8760077177042161
} | C16H22N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])C', '[4*]C(C)CC#N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)CC#N', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(C)c1', [... |
NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 | {
"ESOL (logS)": -5.0657552,
"LogP": 1.1963000000000001,
"Molecular Weight": 318.401,
"QED": 0.882840712522798
} | C10H10N2O4S3 | ['[16*]c1ccc(S(N)(=O)=O)cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccs1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(S(N)(=O)=O)cc1', ['5', '16']]] |
Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3(C4CCC4)CCCc4ccccc43)C(F)(F)F)cc12 | {
"ESOL (logS)": -9.452682000000006,
"LogP": 5.192820000000005,
"Molecular Weight": 500.51700000000034,
"QED": 0.5029590240692232
} | C27H27F3N2O4 | ['[16*]c1ccc2c(=O)onc(C)c2c1', '[5*]N[5*]', '[1*]C(=O)C(O)(CC1(C2CCC2)CCCc2ccccc21)C(F)(F)F'] | [['[1*]C(=O)C(O)(CC1(C2CCC2)CCCc2ccccc21)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(=O)onc(C)c2c1', ['5', '16']]] |
Cc1cc(C)c(C)c(OCCC(=O)N[C@H](C)C(=O)N2CCOCC2)c1 | {
"ESOL (logS)": -7.2092304,
"LogP": 1.74426,
"Molecular Weight": 348.44300000000015,
"QED": 0.8503307532405139
} | C19H28N2O4 | ['[16*]c1cc(C)cc(C)c1C', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[5*]N1CCOCC1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)cc(C)c1C', ['3', '16']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['4', '5']]] |
O=C(CN1CCC(NC(=O)Oc2ccccc2)CC1)NC1CCc2cc(F)ccc2C1Cc1cccnc1 | {
"ESOL (logS)": -10.426555400000003,
"LogP": 4.231000000000003,
"Molecular Weight": 516.6170000000003,
"QED": 0.4911822181851042
} | C30H33FN4O3 | ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[16*]c1ccccc1', '[5*]N[5*]', '[8*]CC1c2ccc(F)cc2CCC1[15*]', '[16*]c1cccnc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[8*]CC1c2ccc(F)cc2CC... |
O=C(CSc1nc(-c2ccccc2Br)n[nH]1)NC(=O)NCc1ccco1 | {
"ESOL (logS)": -8.246543200000001,
"LogP": 2.9453000000000005,
"Molecular Weight": 436.2910000000001,
"QED": 0.5125158784381177
} | C16H14BrN5O3S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1ccccc1Br', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[14*]c1n[nH]c([14*])n1', ['11', '14']... |
COc1ccc(OC)c(/C=C2\CN(Cc3ccccc3)CC3=C2NC(=S)NC3c2cc(OC)ccc2OC)c1 | {
"ESOL (logS)": -11.811650800000004,
"LogP": 5.093300000000005,
"Molecular Weight": 543.6890000000002,
"QED": 0.38109284288270584
} | C31H33N3O4S | ['[3*]OC', '[7*]=Cc1cc([16*])ccc1[16*]', '[3*]OC', '[5*]N1CC(=[7*])C2=C(C1)C([13*])NC(=S)N2', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[7*]=Cc1cc([16*])ccc1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])ccc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC(=[7*])C2=C(C1)C([13*])NC(=S)N2', ['4', '5']], ['[7*]=Cc1cc([16*])ccc1[16*... |
Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4c(C)ccc5ccccc45)C[C@H]3C2)n1 | {
"ESOL (logS)": -5.823273600000002,
"LogP": 3.763460000000003,
"Molecular Weight": 386.49900000000014,
"QED": 0.6728341162682994
} | C24H26N4O | ['[14*]c1nc(C)cc(C)n1', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', '[1*]C([6*])=O', '[16*]c1c(C)ccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]2CN([5*])C[C@H]2C1', ['1', '5']], ['[5*]N1C[C@H]2CN([5*])C[C@H]2C1', '[14*]c1nc(C)cc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1c(C)ccc2ccccc12', ['6', '16']]] |
CC(Cc1ccccn1)N(C)Cc1cc2ccccc2o1 | {
"ESOL (logS)": -7.531504200000002,
"LogP": 3.890800000000003,
"Molecular Weight": 280.371,
"QED": 0.7097432695969341
} | C18H20N2O | ['[4*]C(C)C[8*]', '[14*]c1ccccn1', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cc2ccccc2o1'] | [['[4*]C(C)C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C(C)C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc2ccccc2o1', ['8', '14']]] |
Nc1ccc(Oc2ccc(N)c(N)c2)cc1 | {
"ESOL (logS)": -3.5946522,
"LogP": 2.2255000000000003,
"Molecular Weight": 215.256,
"QED": 0.6701495558037488
} | C12H13N3O | ['[16*]c1ccc(N)cc1', '[3*]O[3*]', '[16*]c1ccc(N)c(N)c1'] | [['[3*]O[3*]', '[16*]c1ccc(N)cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(N)c(N)c1', ['3', '16']]] |
C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ncccc2F)CO1 | {
"ESOL (logS)": -3.1269822000000005,
"LogP": 1.9025,
"Molecular Weight": 281.35600000000005,
"QED": 0.853845053102512
} | C13H16FN3OS | ['[15*][C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2', '[14*]c1ncccc1F'] | [['[15*][C@]12CO[C@@H](C)C[C@H]1CSC(N)=N2', '[14*]c1ncccc1F', ['13', '14']]] |
CC(C)N1C(S)=NC(c2cccc([N+](=O)[O-])c2)c2cc3c(cc21)OCO3 | {
"ESOL (logS)": -6.374864600000003,
"LogP": 3.927100000000003,
"Molecular Weight": 371.41800000000023,
"QED": 0.5025326376518745
} | C18H17N3O4S | ['[4*]C(C)C', '[5*]N1C(S)=NC(c2cccc([N+](=O)[O-])c2)c2cc3c(cc21)OCO3'] | [['[4*]C(C)C', '[5*]N1C(S)=NC(c2cccc([N+](=O)[O-])c2)c2cc3c(cc21)OCO3', ['4', '5']]] |
O=C(C1CCCC1)N1CCC(Oc2ccccc2)CC1 | {
"ESOL (logS)": -5.668289200000002,
"LogP": 3.2466000000000017,
"Molecular Weight": 273.3760000000001,
"QED": 0.8457897031180044
} | C17H23NO2 | ['[1*]C([6*])=O', '[15*]C1CCCC1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
COc1ccc2ccn(S(=O)(=O)c3ccc(C)c(NC4CCN(C)CC4)c3)c2c1.O=P(O)(O)O | {
"ESOL (logS)": -7.732406000000004,
"LogP": 2.7728200000000025,
"Molecular Weight": 511.53700000000026,
"QED": 0.38056197952499615
} | C22H30N3O7PS | ['[3*]OC', '[16*]c1ccc2ccn(S(=O)(=O)c3ccc(C)c([16*])c3)c2c1', '[5*]N[5*]', '[15*]C1CCN(C)CC1', 'O=P(O)(O)O'] | [['[3*]OC', '[16*]c1ccc2ccn(S(=O)(=O)c3ccc(C)c([16*])c3)c2c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2ccn(S(=O)(=O)c3ccc(C)c([16*])c3)c2c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCN(C)CC1', ['5', '15']]] |
Cc1nc(-c2ccccn2)sc1C(=O)NC(C)c1cccc(F)c1 | {
"ESOL (logS)": -7.197228800000002,
"LogP": 4.143620000000003,
"Molecular Weight": 341.411,
"QED": 0.7756731769313695
} | C18H16FN3OS | ['[14*]c1nc(C)c([14*])s1', '[14*]c1ccccn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1cccc(F)c1', ['8', '16']], ['[14*]c1nc(C)c([14*])s1', '[14*]c1ccccn1', ['14', '14']]] |
C/C(=C\[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@@H](C)C(C)(C)c1ccccc1)C(C)(C)C)C(=O)O | {
"ESOL (logS)": -11.939999600000004,
"LogP": 4.645100000000004,
"Molecular Weight": 458.64300000000026,
"QED": 0.5277082012132532
} | C27H42N2O4 | ['[7*]=C(C)C(=O)O', '[4*][C@H](C=[7*])C(C)C', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H](C)C([8*])(C)C', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)[C@@H](C)C([8*])(C)C', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C=[7*])C(C)C', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[7*]=C(C)C(=O)O', '[4*][C@H](C=[7*])C(C)C', ['7', '7']], ['[1*]C(=O)[C@@H](C)C... |
CCC(CC)[C@H]1CC[NH+](Cc2c[nH]nc2C)C1 | {
"ESOL (logS)": -5.789820199999999,
"LogP": 1.5591199999999996,
"Molecular Weight": 236.38299999999998,
"QED": 0.7989514292699011
} | C14H26N3+ | ['[8*]C(CC)CC', '[5*][NH+]1CC[C@H]([15*])C1', '[4*]C[8*]', '[16*]c1c[nH]nc1C'] | [['[4*]C[8*]', '[5*][NH+]1CC[C@H]([15*])C1', ['4', '5']], ['[8*]C(CC)CC', '[5*][NH+]1CC[C@H]([15*])C1', ['8', '15']], ['[4*]C[8*]', '[16*]c1c[nH]nc1C', ['8', '16']]] |
C[C@@H]1SCC[NH+](CC2(CO)COC2)[C@H]1C | {
"ESOL (logS)": -2.7952078000000005,
"LogP": -0.5959999999999988,
"Molecular Weight": 232.36899999999997,
"QED": 0.682032756375278
} | C11H22NO2S+ | ['[5*][NH+]1CCS[C@@H](C)[C@@H]1C', '[4*]C[8*]', '[15*]C1([15*])COC1', '[8*]CO'] | [['[4*]C[8*]', '[5*][NH+]1CCS[C@@H](C)[C@@H]1C', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])COC1', ['8', '15']], ['[8*]CO', '[15*]C1([15*])COC1', ['8', '15']]] |
CCCCNC(=O)c1cc(S(N)(=O)=O)c(Br)cc1SCCc1ccccc1 | {
"ESOL (logS)": -11.522496400000001,
"LogP": 3.9612000000000025,
"Molecular Weight": 471.4420000000001,
"QED": 0.42810225954516495
} | C19H23BrN2O3S2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Br)c(S(N)(=O)=O)cc1[16*]', '[11*]S[11*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1cc(Br)c(S(N)(=O)=O)cc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1cc(Br)c(S(N)(=O)=O)cc1[16*]', ['11', '16']]] |
Cc1nc(NC(C)c2cccc(OCc3ccn(C)n3)c2)cc(-c2ccc3occ(C)c3c2)n1 | {
"ESOL (logS)": -11.079096400000005,
"LogP": 5.992240000000006,
"Molecular Weight": 453.54600000000016,
"QED": 0.3259898144063147
} | C27H27N5O2 | ['[14*]c1cc([14*])nc(C)n1', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccn(C)n1', '[16*]c1ccc2occ(C)c2c1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1ccn(C)n1', ['8', '14']], ['[4*]C([8*])C', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1cc([14*])nc(C)n1',... |
Cc1cccc(C2CCCN2C(=O)c2cccc(OCC(F)F)n2)n1 | {
"ESOL (logS)": -7.5755816000000005,
"LogP": 3.406220000000001,
"Molecular Weight": 347.365,
"QED": 0.831729108402949
} | C18H19F2N3O2 | ['[14*]c1cccc(C)n1', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cccc(C)n1', ['13', '14']]] |
Nc1ccc(OCCN2CCc3ccccc32)nc1 | {
"ESOL (logS)": -5.3793292,
"LogP": 2.1052999999999997,
"Molecular Weight": 255.32100000000003,
"QED": 0.9087165826341033
} | C15H17N3O | ['[14*]c1ccc(N)cn1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCc2ccccc21'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc(N)cn1', ['3', '14']], ['[4*]CC[4*]', '[5*]N1CCc2ccccc21', ['4', '5']]] |
Cc1ncccc1C(C#N)N1CCN(C(=O)CS(=O)(=O)C(c2ccccc2)c2ccccc2)CC1 | {
"ESOL (logS)": -9.734479600000002,
"LogP": 3.303300000000002,
"Molecular Weight": 488.61300000000017,
"QED": 0.5065356754196737
} | C27H28N4O3S | ['[16*]c1cccnc1C', '[4*]C([8*])C#N', '[5*]N1CCN([5*])CC1', '[1*]C(=O)CS(=O)(=O)C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C(=O)CS(=O)(=O)C([8*])[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C#N', '[16*]c1cccnc1C', ['8', '16']], ['[1*]C(=O)CS(=O)(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[1*]C(=O)CS(=O)(=O)C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(=O)Nc1ccccc1SCC(=O)Nc1ccc(C)c(Cl)c1 | {
"ESOL (logS)": -8.105601600000004,
"LogP": 4.337620000000003,
"Molecular Weight": 348.855,
"QED": 0.7901771533424493
} | C17H17ClN2O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c(Cl)c1', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']]] |
COCCNC(=O)CSc1c(N)cccc1Cl | {
"ESOL (logS)": -6.707039599999999,
"LogP": 1.7768999999999997,
"Molecular Weight": 274.773,
"QED": 0.4714783216768252
} | C11H15ClN2O2S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1c(N)cccc1Cl'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[16*]c1c(N)cccc1Cl', ['11', '16']]] |
O=C1C2=Nc3ncccc3CN2c2ccc(Cl)cc21 | {
"ESOL (logS)": -3.1264292000000005,
"LogP": 2.9815000000000014,
"Molecular Weight": 269.691,
"QED": 0.7385329421031112
} | C14H8ClN3O | ['O=C1C2=Nc3ncccc3CN2c2ccc(Cl)cc21'] | [] |
O=C(NCc1cccc(N2CCCCC2=O)c1)C1CC1 | {
"ESOL (logS)": -5.6952686,
"LogP": 2.2297000000000002,
"Molecular Weight": 272.348,
"QED": 0.9134295212393487
} | C16H20N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[10*]N1CCCCC1=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1CCCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
O=C(c1cccnc1)N1CC2(CCN(c3ncccn3)C2)C1 | {
"ESOL (logS)": -3.5923282000000003,
"LogP": 1.2240999999999997,
"Molecular Weight": 295.34600000000006,
"QED": 0.8335081775499469
} | C16H17N5O | ['[1*]C([6*])=O', '[16*]c1cccnc1', '[5*]N1CCC2(C1)CN([5*])C2', '[14*]c1ncccn1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(C1)CN([5*])C2', ['1', '5']], ['[5*]N1CCC2(C1)CN([5*])C2', '[14*]c1ncccn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
CON(C)C(=O)CNC(=O)Nc1ccc2cnccc2c1 | {
"ESOL (logS)": -5.058446399999999,
"LogP": 1.3760999999999994,
"Molecular Weight": 288.307,
"QED": 0.832429393440862
} | C14H16N4O3 | ['[4*]CC(=O)N(C)OC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2cnccc2c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)N(C)OC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2cnccc2c1', ['5', '16']]] |
CCNC(=O)C(C)NC(=O)CSc1nc(C)cc(C)n1 | {
"ESOL (logS)": -6.1762494,
"LogP": 0.8263399999999996,
"Molecular Weight": 296.396,
"QED": 0.5997724460079651
} | C13H20N4O2S | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(C)cc(C)n1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc(C)cc(C)n1', ['11', '14']]] |
CN(C)C(=O)C1CCN(C(=O)Cc2cc3ccccc3[nH]c2=O)CC1 | {
"ESOL (logS)": -4.793110200000001,
"LogP": 1.3973999999999993,
"Molecular Weight": 341.4110000000001,
"QED": 0.9169667624245446
} | C19H23N3O3 | ['[5*]N(C)C', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1cc2ccccc2[nH]c1=O'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', ['8', '16']]] |
Cc1ccc2oc(=N)c3c(N)nc(-c4ccc5c(c4)OCO5)cc3c2c1 | {
"ESOL (logS)": -4.553697300000002,
"LogP": 3.7467900000000016,
"Molecular Weight": 345.3580000000001,
"QED": 0.5124571305111719
} | C20H15N3O3 | ['[14*]c1cc2c(c(N)n1)c(=N)oc1ccc(C)cc12', '[16*]c1ccc2c(c1)OCO2'] | [['[14*]c1cc2c(c(N)n1)c(=N)oc1ccc(C)cc12', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
O=C(NCc1ccc(CNS(=O)(=O)c2cccc3ccccc23)cc1)c1ccc(F)cc1 | {
"ESOL (logS)": -10.234879800000002,
"LogP": 4.387400000000003,
"Molecular Weight": 448.5190000000001,
"QED": 0.4404308955610838
} | C25H21FN2O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2ccccc12', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2ccccc12', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*]... |
CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)c1ccc[nH]1 | {
"ESOL (logS)": -6.458101800000001,
"LogP": 3.185500000000001,
"Molecular Weight": 298.26399999999995,
"QED": 0.9419128245776126
} | C14H13F3N2O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[1*]C([6*])=O', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCN(Cc1nc(C)cs1)[C@H]1COC[C@@H]1O | {
"ESOL (logS)": -4.557398399999999,
"LogP": 1.0331199999999998,
"Molecular Weight": 242.34399999999997,
"QED": 0.856458752574981
} | C11H18N2O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1nc(C)cs1', '[15*][C@H]1COC[C@@H]1O'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*][C@H]1COC[C@@H]1O', ['5', '15']], ['[4*]C[8*]', '[14*]c1nc(C)cs1', ['8', '14']]] |
CCCC1CN(C(=O)c2ccc(C)c(OCC)c2)CCO1 | {
"ESOL (logS)": -7.060560800000001,
"LogP": 3.0348200000000016,
"Molecular Weight": 291.3910000000001,
"QED": 0.8367429004898339
} | C17H25NO3 | ['[8*]CCC', '[5*]N1CCOC([13*])C1', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[8*]CCC', '[5*]N1CCOC([13*])C1', ['8', '13']]] |
NS(=O)(=O)CCNC(=O)c1c[nH]c2cccc(Br)c12 | {
"ESOL (logS)": -5.148158200000001,
"LogP": 0.9487000000000012,
"Molecular Weight": 346.2060000000001,
"QED": 0.7674648583604696
} | C11H12BrN3O3S | ['[4*]CCS(N)(=O)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(Br)c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCS(N)(=O)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cccc(Br)c12', ['6', '16']]] |
Cc1ccc(CNC(=O)CN2C(=O)COc3cc(C)ccc32)cc1 | {
"ESOL (logS)": -6.0246572,
"LogP": 2.3452400000000004,
"Molecular Weight": 324.38000000000005,
"QED": 0.9390106478201635
} | C19H20N2O3 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)COc2cc(C)ccc21'] | [['[1*]C(=O)CN1C(=O)COc2cc(C)ccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCN(CC(=O)Nc1cc(Cl)ccc1C)C(=O)CCc1nc(O)c2ccccc2n1 | {
"ESOL (logS)": -9.546527400000002,
"LogP": 3.7170200000000024,
"Molecular Weight": 426.90400000000017,
"QED": 0.5999428177139687
} | C22H23ClN4O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', '[1*]C(=O)CC[8*]', '[14*]c1nc(O)c2ccccc2n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1C', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(O)c2ccccc2n1', ['8', '14']]] |
CC(C)(C)CC(C)(C)c1ccc2c(c1)OCCOCCOCCOCc1cc(C(C)(C)C)cc(c1C(=O)O)COCCOCCOCCO2 | {
"ESOL (logS)": -10.060446800000005,
"LogP": 6.967100000000007,
"Molecular Weight": 688.8990000000001,
"QED": 0.3631917109790665
} | C39H60O10 | ['[8*]C(C)(C)CC(C)(C)C', '[16*]c1cc2c([16*])c(c1)COCCOCCOCCOc1cc([16*])ccc1OCCOCCOCCOC2', '[8*]C(C)(C)C', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1cc2c([16*])c(c1)COCCOCCOCCOc1cc([16*])ccc1OCCOCCOCCOC2', ['6', '16']], ['[8*]C(C)(C)CC(C)(C)C', '[16*]c1cc2c([16*])c(c1)COCCOCCOCCOc1cc([16*])ccc1OCCOCCOCCOC2', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc2c([16*])c(c1)COCCOCCOCCOc1cc([16*])ccc1OCCOCCOCCOC2', ['8', '16']]] |
O=C(O)C1Nc2c(Cl)cc(Cl)cc2C2C=CCC12 | {
"ESOL (logS)": -4.302714400000001,
"LogP": 3.5318000000000014,
"Molecular Weight": 284.14200000000005,
"QED": 0.7754896975025496
} | C13H11Cl2NO2 | ['[6*]C(=O)O', '[13*]C1Nc2c(Cl)cc(Cl)cc2C2C=CCC12'] | [['[6*]C(=O)O', '[13*]C1Nc2c(Cl)cc(Cl)cc2C2C=CCC12', ['6', '13']]] |
O=C(c1cnccn1)N(Cc1ccccn1)c1ccc(Cl)cc1 | {
"ESOL (logS)": -6.673940200000001,
"LogP": 3.3720000000000017,
"Molecular Weight": 324.7710000000001,
"QED": 0.7379480441572396
} | C17H13ClN4O | ['[1*]C([6*])=O', '[14*]c1cnccn1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1ccccn1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
COc1ccccc1-c1nnc(SCC(=O)NC(C)C)n1C | {
"ESOL (logS)": -7.132253599999999,
"LogP": 2.1073999999999993,
"Molecular Weight": 320.41800000000006,
"QED": 0.8256446513299789
} | C15H20N4O2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1[16*]', ['14', '16']]] |
Fc1ccc(-c2nnc(CN3CCOC(Cn4cncn4)C3)o2)cc1 | {
"ESOL (logS)": -6.008936,
"LogP": 1.3681999999999999,
"Molecular Weight": 344.3500000000001,
"QED": 0.6911473660605032
} | C16H17FN6O2 | ['[16*]c1ccc(F)cc1', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[8*]C[8*]', '[9*]n1cncn1'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[8*]C[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]C[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1occc1CN(C)C(=O)CN(C)c1cnccn1 | {
"ESOL (logS)": -5.8386854,
"LogP": 1.47282,
"Molecular Weight": 274.324,
"QED": 0.8259514383891812
} | C14H18N4O2 | ['[16*]c1ccoc1C', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[14*]c1cnccn1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1cnccn1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccoc1C', ['8', '16']]] |
CCc1nnc(NC(=O)CCc2nc(C)no2)s1 | {
"ESOL (logS)": -5.5281754,
"LogP": 1.36322,
"Molecular Weight": 267.31399999999996,
"QED": 0.8787160091526511
} | C10H13N5O2S | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1nc(C)no1'] | [['[1*]C(=O)CC[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)CC[8*]', '[14*]c1nc(C)no1', ['8', '14']]] |
CC(C)Cc1ccc(S(=O)(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1 | {
"ESOL (logS)": -7.0845938,
"LogP": 2.8555,
"Molecular Weight": 345.42400000000004,
"QED": 0.6634010230892795
} | C17H19N3O3S | ['[8*]CC(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc2[nH]c(=O)[nH]c2c1', ['5', '16']], ['[8*]CC(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
COc1ncccc1NC(=O)NC(c1ccccc1)c1ccco1 | {
"ESOL (logS)": -7.413191400000001,
"LogP": 3.5943000000000014,
"Molecular Weight": 323.3520000000001,
"QED": 0.752034520130113
} | C18H17N3O3 | ['[3*]OC', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[4*]C([8*])[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', [... |
O=C(O)C(F)(F)F.O=C(c1ccc(F)cc1)N1C[C@@H]2CCN(c3cccnc3)C[C@@H]2C1 | {
"ESOL (logS)": -5.889410800000002,
"LogP": 3.4525000000000015,
"Molecular Weight": 439.4090000000003,
"QED": 0.7260670113665636
} | C21H21F4N3O3 | ['O=C(O)C(F)(F)F', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[5*]N1CC[C@H]2CN([5*])C[C@H]2C1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CC[C@H]2CN([5*])C[C@H]2C1', ['1', '5']], ['[5*]N1CC[C@H]2CN([5*])C[C@H]2C1', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
CNC(=O)C(C)NS(=O)(=O)c1ccc(C)c(N)c1 | {
"ESOL (logS)": -4.014033,
"LogP": -0.0099799999999991,
"Molecular Weight": 271.342,
"QED": 0.6702894614682746
} | C11H17N3O3S | ['[5*]NC', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(N)c1'] | [['[1*]C(=O)C([4*])C', '[5*]NC', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(C)c(N)c1', ['5', '12']]] |
Cc1c(CC2=NCCN2)ccc2ccccc12 | {
"ESOL (logS)": -4.208928000000001,
"LogP": 2.692420000000001,
"Molecular Weight": 224.30700000000004,
"QED": 0.8329819128843439
} | C15H16N2 | ['[16*]c1ccc2ccccc2c1C', '[8*]CC1=NCCN1'] | [['[8*]CC1=NCCN1', '[16*]c1ccc2ccccc2c1C', ['8', '16']]] |
O=C(Nc1c(F)cccc1F)N1CCC(Oc2ncccn2)CC1 | {
"ESOL (logS)": -5.5857842,
"LogP": 2.8301000000000007,
"Molecular Weight": 334.326,
"QED": 0.9371646738814186
} | C16H16F2N4O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1c(F)cccc1F', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[14*]c1ncccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[5*]N[5*]', '[16*]c1c(F)cccc1F', ['5', '16']]] |
COc1ccc(C(=O)C2CCC(=O)O2)cc1OC | {
"ESOL (logS)": -5.024572999999999,
"LogP": 1.5920999999999998,
"Molecular Weight": 250.24999999999994,
"QED": 0.5995519290832051
} | C13H14O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C([6*])=O', '[13*]C1CCC(=O)O1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[13*]C1CCC(=O)O1', ['6', '13']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
CCCn1nc(C)c(CN2CCOC(c3ccccc3F)C2)c1C | {
"ESOL (logS)": -7.613097200000002,
"LogP": 3.6225400000000025,
"Molecular Weight": 331.43500000000006,
"QED": 0.8381208831371406
} | C19H26FN3O | ['[8*]CCC', '[9*]n1nc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[16*]c1ccccc1F'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[8*]CCC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']], ['[5*]N1CCOC([13*])C1', '[16*]c1ccccc1F', ['13', '16']]] |
Cc1ccc2c(c1C)NC(=O)C=C(c1ccccc1O)N2 | {
"ESOL (logS)": -4.072935600000001,
"LogP": 3.414140000000001,
"Molecular Weight": 280.327,
"QED": 0.7498198827739008
} | C17H16N2O2 | ['Cc1ccc2c(c1C)NC(=O)C=C(c1ccccc1O)N2'] | [] |
Cc1ccc(C(C)NC(=O)c2ccc(-n3ncc(C#N)c3N)cc2)o1 | {
"ESOL (logS)": -6.063993400000001,
"LogP": 2.7186000000000003,
"Molecular Weight": 335.3670000000001,
"QED": 0.7614909739111557
} | C18H17N5O2 | ['[14*]c1ccc(C)o1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1ncc(C#N)c1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C', '[14*]c1ccc(C)o1', ['8', '14']], ['[9*]n1ncc(C#N)c1N', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1nn(-c2cccc(Cl)c2)c2cc(N[C@@H](C)c3ccccc3)ncc12 | {
"ESOL (logS)": -8.219671400000003,
"LogP": 5.555420000000004,
"Molecular Weight": 362.8640000000001,
"QED": 0.5167798280369034
} | C21H19ClN4 | ['[9*]n1nc(C)c2cnc([14*])cc21', '[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[4*][C@H]([8*])C', '[16*]c1ccccc1'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c2cnc([14*])cc21', ['5', '14']], ['[4*][C@H]([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nc(C)c2cnc([14*])cc21', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
CC/[NH+]=C(\[S-])N/N=C\c1cn(Cc2ccccc2F)c2ccccc12 | {
"ESOL (logS)": -6.513642800000001,
"LogP": 1.7556,
"Molecular Weight": 354.4540000000001,
"QED": 0.3173373275911045
} | C19H19FN4S | ['[9*]n1cc(/C=N\\N/C([S-])=[NH+]/CC)c2ccccc21', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[8*]C[8*]', '[9*]n1cc(/C=N\\N/C([S-])=[NH+]/CC)c2ccccc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCC(C)N(C)C(=O)Nc1ccc(OC)c(F)c1 | {
"ESOL (logS)": -6.129486000000001,
"LogP": 3.0965000000000016,
"Molecular Weight": 254.30499999999998,
"QED": 0.8966446377705153
} | C13H19FN2O2 | ['[4*]C(C)CC', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]C(C)CC', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']]] |
COC(=O)C(NC(C)=O)C(O)C(O)C(O)CO | {
"ESOL (logS)": -2.9912900000000007,
"LogP": -3.260899999999998,
"Molecular Weight": 251.235,
"QED": 0.3124354465406524
} | C9H17NO7 | ['[3*]OC', '[1*]C(=O)C([4*])C(O)C(O)C(O)CO', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)C([4*])C(O)C(O)C(O)CO', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(O)C(O)C(O)CO', '[5*]N[5*]', ['4', '5']]] |
O=c1[nH]nc(Cn2nnc(-c3ccc(Br)cc3)n2)[nH]1 | {
"ESOL (logS)": -3.8834301999999994,
"LogP": 0.5622999999999995,
"Molecular Weight": 322.12600000000003,
"QED": 0.7330106005817711
} | C10H8BrN7O | ['[14*]c1n[nH]c(=O)[nH]1', '[8*]C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccc(Br)cc1'] | [['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1n[nH]c(=O)[nH]1', ['8', '14']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
O=c1[nH]cnc2oc3ccccc3c(=O)c12 | {
"ESOL (logS)": -1.4865009999999999,
"LogP": 1.0295,
"Molecular Weight": 214.17999999999998,
"QED": 0.5668361276771243
} | C11H6N2O3 | ['O=c1[nH]cnc2oc3ccccc3c(=O)c12'] | [] |
CCOc1ccc(F)c(C(=O)Nc2nn(C(C)C)cc2C#N)c1F | {
"ESOL (logS)": -7.273695600000002,
"LogP": 3.2648800000000016,
"Molecular Weight": 334.3260000000001,
"QED": 0.9099139197212562
} | C16H16F2N4O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cc(C#N)c([14*])n1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(F)c([16*])c1F', ['3', '16']], ['[5*]N[5*]', '[9*]n1cc(C#N)c([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1F', ['6', '16']], ['[8*]C(C)C', '[9*]n1cc(C#N)c([14*])n1', ['8', '9']]] |
CN(C)c1ccc2c(c1)nc(C(=O)NC1CC1)n2C | {
"ESOL (logS)": -4.29646,
"LogP": 1.5315,
"Molecular Weight": 258.32499999999993,
"QED": 0.9080467379951285
} | C14H18N4O | ['[5*]N(C)C', '[14*]c1nc2cc([16*])ccc2n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N(C)C', '[14*]c1nc2cc([16*])ccc2n1C', ['5', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc2cc([16*])ccc2n1C', ['6', '14']]] |
Cc1ccc(C2N3CCCN23)cc1 | {
"ESOL (logS)": -2.7441809999999993,
"LogP": 1.9299199999999999,
"Molecular Weight": 174.247,
"QED": 0.5999237794372474
} | C11H14N2 | ['[16*]c1ccc(C)cc1', '[13*]C1N2CCCN12'] | [['[13*]C1N2CCCN12', '[16*]c1ccc(C)cc1', ['13', '16']]] |
CN(Cc1ccccc1)C(=O)c1cccc(Cl)c1 | {
"ESOL (logS)": -5.880049200000001,
"LogP": 3.612200000000003,
"Molecular Weight": 259.73599999999993,
"QED": 0.8245926797583382
} | C15H14ClNO | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Nc1cccc(N2CCCC2=O)c1)NC1CCCCC1O | {
"ESOL (logS)": -5.042003800000001,
"LogP": 2.238400000000001,
"Molecular Weight": 317.38900000000007,
"QED": 0.7994318486855693
} | C17H23N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[10*]N1CCCC1=O', '[5*]N[5*]', '[15*]C1CCCCC1O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1O', ['5', '15']], ['[10*]N1CCCC1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
CCCc1noc(-c2ncn3c2CN(C)C(=O)c2cc(F)ccc2-3)n1 | {
"ESOL (logS)": -5.4180302000000005,
"LogP": 2.599500000000001,
"Molecular Weight": 341.346,
"QED": 0.73170516018654
} | C17H16FN5O2 | ['[8*]CCC', '[14*]c1noc([14*])n1', '[14*]c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2'] | [['[8*]CCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2', ['14', '14']]] |
CC(Cc1ccccc1F)C(=O)NCCOc1cccnc1 | {
"ESOL (logS)": -8.2650988,
"LogP": 2.5945,
"Molecular Weight": 302.34899999999993,
"QED": 0.7998793043785138
} | C17H19FN2O2 | ['[1*]C(=O)C(C)C[8*]', '[16*]c1ccccc1F', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccnc1'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccnc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(C)C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COc1cc(CNC(=O)NCc2ccco2)cc(OC)c1OC | {
"ESOL (logS)": -7.996163000000001,
"LogP": 2.3048,
"Molecular Weight": 320.3450000000001,
"QED": 0.8178823861716941
} | C16H20N2O5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['... |
N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1 | {
"ESOL (logS)": -10.4324362,
"LogP": 3.6276400000000013,
"Molecular Weight": 470.165,
"QED": 0.267865491186543
} | C17H18Br2N4O2 | ['[16*]c1ccc(C(=N)N)cc1Br', '[3*]O[3*]', '[4*]CCC[4*]', '[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1Br'] | [['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1Br', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C(=N)N)cc1Br', ['3', '16']]] |
O=C(CSc1nnc(-c2cccc(Cl)c2)o1)Nc1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -7.967811400000003,
"LogP": 3.892000000000002,
"Molecular Weight": 403.8470000000002,
"QED": 0.6463691443803118
} | C18H14ClN3O4S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1cccc(Cl)c1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
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