smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCN(CC)CCCC(C)Nc1nc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2n1 | {
"ESOL (logS)": -13.705479200000005,
"LogP": 6.602600000000006,
"Molecular Weight": 446.4260000000001,
"QED": 0.36741360048696764
} | C23H29Cl2N5 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCCC([4*])C', '[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', '[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCCC([4*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2ccccc2n1', ['5', '14']], ['[5*]N[5*]', '[16*... |
CCOc1ccc(C(=O)NC(C)c2cc(C)ccc2OC)cn1 | {
"ESOL (logS)": -7.970828600000001,
"LogP": 3.2883200000000015,
"Molecular Weight": 314.38500000000005,
"QED": 0.888579346939891
} | C18H22N2O3 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(C)cc1[16*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc(C)cc1[16... |
Cc1cc(NC(=O)c2cnccn2)n(-c2ccc(F)cc2)n1 | {
"ESOL (logS)": -4.9953522,
"LogP": 2.36212,
"Molecular Weight": 297.293,
"QED": 0.8051889055286525
} | C15H12FN5O | ['[9*]n1nc(C)cc1[14*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnccn1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[9*]n1nc(C)cc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']]] |
CCOC(=O)c1c(-c2ccc(F)cc2)nc(N)nc1C(C)C | {
"ESOL (logS)": -6.278639400000001,
"LogP": 3.165000000000001,
"Molecular Weight": 303.33700000000005,
"QED": 0.8777146653911313
} | C16H18FN3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(N)nc([14*])c1[16*]', '[16*]c1ccc(F)cc1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1nc(N)nc([14*])c1[16*]', ['6', '16']], ['[8*]C(C)C', '[14*]c1nc(N)nc([14*])c1[16*]', ['8', '14']], ['[14*]c1nc(N)nc([14*])c1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC(=O)Nc1ccc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3cc[nH]c3n2)cc1 | {
"ESOL (logS)": -9.243973000000002,
"LogP": 4.651500000000002,
"Molecular Weight": 434.44000000000017,
"QED": 0.3287761261225121
} | C22H23N6O2P | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc([14*])c2cc[nH]c2n1', '[5*]N[5*]', '[16*]c1ccccc1P(C)(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cc[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2cc[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1P(C)(C)=O', ['5', '16']]] |
COc1ccc2c(=O)cc3n(CCCN(C)C)c4ccccc4nc-3c2c1 | {
"ESOL (logS)": -7.728283000000002,
"LogP": 3.6148000000000025,
"Molecular Weight": 361.44500000000005,
"QED": 0.40238048542890825
} | C22H23N3O2 | ['[3*]OC', '[9*]n1c2cc(=O)c3ccc([16*])cc3c-2nc2ccccc21', '[4*]CCC[8*]', '[5*]N(C)C'] | [['[3*]OC', '[9*]n1c2cc(=O)c3ccc([16*])cc3c-2nc2ccccc21', ['3', '16']], ['[4*]CCC[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CCC[8*]', '[9*]n1c2cc(=O)c3ccc([16*])cc3c-2nc2ccccc21', ['8', '9']]] |
COc1cc(OC)cc(N(CCCN2CCC[C@H]2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1 | {
"ESOL (logS)": -12.176844000000004,
"LogP": 5.060000000000005,
"Molecular Weight": 486.6200000000001,
"QED": 0.327517588405259
} | C28H34N6O2 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[5*]N([5*])[5*]', '[4*]CCC[4*]', '[5*]N1CCC[C@H]1C', '[14*]c1cnc2ccc([16*])cc2n1', '[16*]c1cnn(C)c1'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCC[C@H]1C', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cc([16*])cc([16*])c1', ['5', '16']], ['[5*]N([5*])[5*]', '[14*]c1cnc2ccc([16*])cc2... |
COc1cc2c(cc1OC)-c1c(Br)c3ccc(OC)c(OCCCCCCCCO[N+](=O)[O-])c3c[n+]1CC2.[Br-] | {
"ESOL (logS)": -15.828801000000002,
"LogP": 3.070400000000002,
"Molecular Weight": 670.3950000000002,
"QED": 0.11279179745543365
} | C28H34Br2N2O7 | ['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1c(Br)c3ccc([16*])c([16*])c3c[n+]1CC2', '[3*]OC', '[3*]OC', '[3*]O[3*]', '[4*]CCCCCCCC[4*]', '[3*]O[N+](=O)[O-]', '[Br-]'] | [['[3*]O[3*]', '[4*]CCCCCCCC[4*]', ['3', '4']], ['[3*]O[N+](=O)[O-]', '[4*]CCCCCCCC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1c(Br)c3ccc([16*])c([16*])c3c[n+]1CC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1c(Br)c3ccc([16*])c([16*])c3c[n+]1CC2', ['3', '16']], ['[3*]OC', '[16*]c1cc2c(cc1[16*])-c1c(B... |
CCn1c(C(=O)NCCC(=O)OC)ccc1C(CC)(CC)c1ccc(OCC(=O)C(C)(C)C)c(C)c1 | {
"ESOL (logS)": -14.631651400000004,
"LogP": 5.209420000000005,
"Molecular Weight": 498.6640000000004,
"QED": 0.40611724028426205
} | C29H42N2O5 | ['[8*]CC', '[9*]n1c([14*])ccc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]OC', '[8*]C([8*])(CC)CC', '[16*]c1ccc([16*])c(C)c1', '[3*]O[3*]', '[4*]CC(=O)C(C)(C)C'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1', ['3', '16']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c([14*])ccc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1c([14... |
Cc1ncc([N+](=O)[O-])n1CC(=O)Nc1ccccc1 | {
"ESOL (logS)": -5.1127731999999995,
"LogP": 1.7384199999999996,
"Molecular Weight": 260.253,
"QED": 0.6692428450276531
} | C12H12N4O3 | ['[9*]n1c([N+](=O)[O-])cnc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c([N+](=O)[O-])cnc1C', ['8', '9']]] |
Cc1ncsc1C(=O)Nc1ccccc1OCc1cscn1 | {
"ESOL (logS)": -7.488588000000001,
"LogP": 3.739320000000002,
"Molecular Weight": 331.422,
"QED": 0.7733616704451016
} | C15H13N3O2S2 | ['[14*]c1scnc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1scnc1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14']]] |
COc1ccc2c(C(=O)Nc3cccnc3)cc(=O)oc2c1 | {
"ESOL (logS)": -5.043755400000001,
"LogP": 2.448900000000001,
"Molecular Weight": 296.28200000000004,
"QED": 0.7507103984522407
} | C16H12N2O4 | ['[3*]OC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c([16*])cc(=O)oc2c1', ['6', '16']]] |
CN(C(=O)c1cnc2ccccc2c1O)c1ccccc1 | {
"ESOL (logS)": -4.808238200000002,
"LogP": 3.2170000000000014,
"Molecular Weight": 278.31100000000004,
"QED": 0.7827371431133778
} | C17H14N2O2 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1cnc2ccccc2c1O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2ccccc2c1O', ['6', '16']]] |
CCOc1ccc(C(=O)Nc2cccc(-c3nncn3CC)c2)cc1 | {
"ESOL (logS)": -8.247729000000001,
"LogP": 3.6160000000000023,
"Molecular Weight": 336.3950000000001,
"QED": 0.746345040601461
} | C19H20N4O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[9*]n1cnnc1[14*]', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]CC', '[9*]n1cnnc1[14*]', ['8', '9']], ['[9*]n1cnnc1[14*]', '[16*]c1cccc(... |
N#Cc1ccc(-c2noc(CCOc3ccccc3Cl)n2)nc1 | {
"ESOL (logS)": -7.235060000000001,
"LogP": 3.2781800000000008,
"Molecular Weight": 326.743,
"QED": 0.7149465523168795
} | C16H11ClN4O2 | ['[14*]c1ccc(C#N)cn1', '[14*]c1noc([14*])n1', '[4*]CC[8*]', '[3*]O[3*]', '[16*]c1ccccc1Cl'] | [['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[4*]CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1ccc(C#N)cn1', '[14*]c1noc([14*])n1', ['14', '14']]] |
COC(=O)C1=C(C)NC(c2nccs2)=NC1(C)c1ccc(OC)cc1 | {
"ESOL (logS)": -6.292354000000001,
"LogP": 2.863900000000001,
"Molecular Weight": 357.4350000000001,
"QED": 0.8520462314522783
} | C18H19N3O3S | ['[3*]OC', '[1*]C(=O)C1=C(C)NC(c2nccs2)=NC1([13*])C', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C1=C(C)NC(c2nccs2)=NC1([13*])C', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C1=C(C)NC(c2nccs2)=NC1([13*])C', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
CC(C)CN(CC(C)C)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)[n+]([O-])c1 | {
"ESOL (logS)": -8.7308764,
"LogP": 3.386400000000002,
"Molecular Weight": 416.36199999999997,
"QED": 0.43929246561855895
} | C17H22F6N2O3 | ['[4*]CC(C)C', '[5*]N([5*])[5*]', '[4*]CC(C)C', '[1*]C([6*])=O', '[14*]c1ccc([16*])c[n+]1[O-]', '[8*]C(O)(C(F)(F)F)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])c[n+]1[O-]', ['6', '16']], ['[8*]C(O)(C(F)(F)F)C(F)(F)F', '[14*]c1ccc([16*])c[n+]1[O-]', ['8', '14']]] |
CCOc1ccccc1CN/C(=N\O)c1ccc(Oc2ccc(Cl)cc2)nc1 | {
"ESOL (logS)": -10.081252400000002,
"LogP": 4.851600000000004,
"Molecular Weight": 397.862,
"QED": 0.2577301269252923
} | C21H20ClN3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N/C(=N\\O)c1ccc([14*])nc1', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]N/C(=N\\O)c1ccc([14*])nc1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N/C(=N\\O)c1ccc([14*])nc1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CC=Cc1ccc(OCC(=O)Nc2ccc3c(c2)COC3)c(OC)c1 | {
"ESOL (logS)": -8.4331042,
"LogP": 3.7760000000000016,
"Molecular Weight": 339.39100000000013,
"QED": 0.8701483970135083
} | C20H21NO4 | ['[7*]=CC', '[7*]=Cc1ccc([16*])c([16*])c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[7*]=CC', '[7*]=Cc1ccc([16*])c([16*])c1', ['7', '7']]] |
N[C@]1(CNC(=O)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]cc(Cl)c23)C1 | {
"ESOL (logS)": -6.4242408,
"LogP": 2.6023000000000005,
"Molecular Weight": 405.28900000000004,
"QED": 0.6197974669055628
} | C18H18Cl2N6O | ['[5*]N1CC[C@@]([15*])(N)C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[14*]c1ncnc2[nH]cc(Cl)c12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC[C@@]([15*])(N)C1', '[14*]c1ncnc2[nH]cc(Cl)c12', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CC[C@@]([15*])(N)C1', ['8', '15']]] |
CC(=O)Oc1ccc(-c2csc(Nc3cccc(C)n3)n2)cc1 | {
"ESOL (logS)": -6.990361200000002,
"LogP": 4.182420000000003,
"Molecular Weight": 325.3930000000001,
"QED": 0.5756078444805947
} | C17H15N3O2S | ['[1*]C(C)=O', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[14*]c1cccc(C)n1'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CNC(=O)c1ccc(OCc2ccc(S(=O)(=O)N(C)C)o2)cc1 | {
"ESOL (logS)": -6.907142,
"LogP": 1.4685000000000001,
"Molecular Weight": 338.38500000000005,
"QED": 0.8614191816387653
} | C15H18N2O5S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([14*])o1', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([14*])o1', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[12*]S(=O)(=O)c1ccc([14*])o1', ['8', '14']]] |
O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CCN(Cc1ccncc1)C2 | {
"ESOL (logS)": -11.825235200000005,
"LogP": 6.369800000000006,
"Molecular Weight": 535.5260000000003,
"QED": 0.2859911166275858
} | C28H24F3N5O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC(F)(F)F', '[5*]N[5*]', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[5*]N1CCc2c([16*])cccc2C1', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]OC(F)(F)F', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[5*]N1CCc2c([16*])cccc2C1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCc2c([16*])cccc2C1', ['4', '5']], ['[5*]N[5*]'... |
CCCCCc1cn(CC2Cc3cc(C#N)ccc3O2)nn1 | {
"ESOL (logS)": -7.605812200000001,
"LogP": 2.8861800000000013,
"Molecular Weight": 296.374,
"QED": 0.7688699078308744
} | C17H20N4O | ['[8*]CCCCC', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[13*]C1Cc2cc(C#N)ccc2O1'] | [['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[13*]C1Cc2cc(C#N)ccc2O1', ['8', '13']], ['[8*]CCCCC', '[9*]n1cc([14*])nn1', ['8', '14']]] |
Br.CCCCCCCCn1ccc(=N)cc1 | {
"ESOL (logS)": -9.063680100000001,
"LogP": 3.9059700000000017,
"Molecular Weight": 287.24499999999995,
"QED": 0.7367815679766024
} | C13H23BrN2 | ['Br', '[8*]CCCCCCCC', '[9*]n1ccc(=N)cc1'] | [['[8*]CCCCCCCC', '[9*]n1ccc(=N)cc1', ['8', '9']]] |
CCOCC[n+]1cccc2cc(NC(=O)c3ccc(C(=O)Nc4ccc5c(ccc[n+]5CCOCC)c4)cc3)ccc21 | {
"ESOL (logS)": -15.066781200000005,
"LogP": 5.145600000000004,
"Molecular Weight": 564.6860000000004,
"QED": 0.16229646614746154
} | C34H36N4O4+2 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[n+]1cccc2cc([16*])ccc21', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[n+]1cccc2cc([16*])ccc21', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[n+]1cccc2cc([16*])ccc21', ['3', '4']], ['[3*]O[3*]', '[4*]CC[n+]1cccc2cc([16*])ccc21', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[4*]CC[n+]1cccc2cc([... |
O=C(NCC(O)c1ccccc1)c1ccc(N2CCC3(CC2)Oc2ccccc2CC3O)nn1 | {
"ESOL (logS)": -7.1685608000000025,
"LogP": 2.275000000000001,
"Molecular Weight": 460.5340000000003,
"QED": 0.5361328119447841
} | C26H28N4O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([8*])O', '[16*]c1ccccc1', '[14*]c1ccc([14*])nn1', '[5*]N1CCC2(CC1)Oc1ccccc1CC2O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC2(CC1)Oc1ccccc1CC2O', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[4*]CC([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1c(NCc2ccc(Cl)cc2)cccc1C(=O)N1CCOCC1 | {
"ESOL (logS)": -7.025760000000002,
"LogP": 3.7329200000000027,
"Molecular Weight": 344.8420000000002,
"QED": 0.9183938899837284
} | C19H21ClN2O2 | ['[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(Cl)cc1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
CC(NC(=O)Nc1cccc2cnccc12)C(O)c1ccc(F)cc1 | {
"ESOL (logS)": -6.787119000000001,
"LogP": 3.6175000000000015,
"Molecular Weight": 339.37000000000006,
"QED": 0.6795626930909333
} | C19H18FN3O2 | ['[4*]C(C)C([8*])O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2cnccc12', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C([8*])O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2cnccc12', ['5', '16']], ['[4*]C(C)C([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(NC1CC1)c1ccc(N2CCCCN2CCc2ccccc2)c(C(F)(F)F)c1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -10.512485400000003,
"LogP": 5.290800000000005,
"Molecular Weight": 531.4970000000001,
"QED": 0.4959937796343135
} | C25H27F6N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1', '[8*]CCN1CCCCN1c1ccc([16*])cc1[16*]', '[16*]c1ccccc1', '[8*]C(F)(F)F', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[8*]CCN1CCCCN1c1ccc([16*])cc1[16*]', ['6', '16']], ['[8*]CCN1CCCCN1c1ccc([16*])cc1[16*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]C(F)(F)F', '[8*]CCN1CCCCN1c1ccc([16*])cc1[16*]', ['8', '16']]] |
C[C@H](Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CC2(C3)OCCO2)n1)C(C)(C)O | {
"ESOL (logS)": -7.049805000000002,
"LogP": 2.2409000000000003,
"Molecular Weight": 455.4900000000003,
"QED": 0.6082007579475681
} | C23H26FN5O4 | ['[4*][C@@H](C)C(C)(C)O', '[5*]N[5*]', '[14*]c1ccnc([14*])n1', '[14*]c1c([16*])c(=O)n2n1CC1(C2)OCCO1', '[16*]c1ccc(F)cc1'] | [['[4*][C@@H](C)C(C)(C)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[14*]c1ccnc([14*])n1', '[14*]c1c([16*])c(=O)n2n1CC1(C2)OCCO1', ['14', '14']], ['[14*]c1c([16*])c(=O)n2n1CC1(C2)OCCO1', '[16*]c1ccc(F)cc1', ['16', '16']]] |
CN1CC[C@](O)(C#Cc2cc3c(cc2F)C2CC(C2)n2c-3nc(C(N)=O)c2[C@H](O)c2ccnn2C)C1=O | {
"ESOL (logS)": -5.079499400000001,
"LogP": 0.9801,
"Molecular Weight": 504.5220000000003,
"QED": 0.45464002529054404
} | C26H25FN6O4 | ['[14*]c1nc2n(c1[14*])C1CC(C1)c1cc(F)c(C#C[C@@]3(O)CCN(C)C3=O)cc1-2', '[6*]C(N)=O', '[8*]C([8*])O', '[14*]c1ccnn1C'] | [['[6*]C(N)=O', '[14*]c1nc2n(c1[14*])C1CC(C1)c1cc(F)c(C#C[C@@]3(O)CCN(C)C3=O)cc1-2', ['6', '14']], ['[8*]C([8*])O', '[14*]c1nc2n(c1[14*])C1CC(C1)c1cc(F)c(C#C[C@@]3(O)CCN(C)C3=O)cc1-2', ['8', '14']], ['[8*]C([8*])O', '[14*]c1ccnn1C', ['8', '14']]] |
COc1ccc(C)cc1NC(=O)N1CCN(CC(=O)NC(C)C)CC1 | {
"ESOL (logS)": -6.361335,
"LogP": 1.6777199999999999,
"Molecular Weight": 348.44700000000006,
"QED": 0.8490084371053002
} | C18H28N4O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[1... |
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(CC(=O)N(C)C)c3)n[nH]c2c1 | {
"ESOL (logS)": -10.836134200000004,
"LogP": 5.7611200000000045,
"Molecular Weight": 546.5530000000002,
"QED": 0.28309462191804774
} | C29H25F3N6O2 | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[14*]c1n[nH]c2cc([16*])ccc12', '[9*]n1cc([16*])cn1', '[1*]C(=O)C[8*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[14*]c1n... |
C[n+]1cccc2cc(NC(=O)c3ccc(C(=O)Nc4ccc(NC(=O)c5ccc6c(ccc[n+]6C)c5)cc4)cc3)ccc21 | {
"ESOL (logS)": -10.804730800000002,
"LogP": 5.398900000000004,
"Molecular Weight": 567.6490000000002,
"QED": 0.23539571746501436
} | C35H29N5O3+2 | ['[16*]c1ccc2c(ccc[n+]2C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(ccc[n+]2C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(ccc[n+]2C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1... |
CC(C)Oc1cccc(OC2CC2)c1S(N)(=O)=O | {
"ESOL (logS)": -5.9396076,
"LogP": 1.6623999999999999,
"Molecular Weight": 271.33799999999997,
"QED": 0.8830334321373
} | C12H17NO4S | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1cccc([16*])c1S(N)(=O)=O', '[3*]O[3*]', '[15*]C1CC1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[15*]C1CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1S(N)(=O)=O', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1S(N)(=O)=O', ['3', '16']]] |
O=C(O)Cc1nc(-c2ccc(-c3ccc(NC(=O)c4ccc(Cl)c(Cl)c4)cc3Cl)o2)cs1 | {
"ESOL (logS)": -11.319359400000003,
"LogP": 6.909700000000003,
"Molecular Weight": 507.78200000000015,
"QED": 0.29571099829054937
} | C22H13Cl3N2O4S | ['[8*]CC(=O)O', '[14*]c1csc([14*])n1', '[14*]c1ccc([14*])o1', '[16*]c1ccc([16*])c(Cl)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']], ['[8*]CC(=O)O', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ccc([14*])o1', ['14', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccc([16*])c(Cl)... |
COC(=O)c1cccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)c1 | {
"ESOL (logS)": -10.829753400000001,
"LogP": 4.359920000000003,
"Molecular Weight": 438.54900000000015,
"QED": 0.5290592605561653
} | C24H26N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1cccc([16*])c1C', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c... |
Cc1cc(N2C(=O)c3nn(C4CN(C)C4)c(C)c3C2c2ccc(Cl)cc2)cn2c(C)nnc12 | {
"ESOL (logS)": -6.818812200000002,
"LogP": 3.7407600000000025,
"Molecular Weight": 461.9570000000001,
"QED": 0.4644724944495777
} | C24H24ClN7O | ['[16*]c1cc(C)c2nnc(C)n2c1', '[9*]n1nc2c(c1C)C(c1ccc(Cl)cc1)N([10*])C2=O', '[15*]C1CN(C)C1'] | [['[9*]n1nc2c(c1C)C(c1ccc(Cl)cc1)N([10*])C2=O', '[15*]C1CN(C)C1', ['9', '15']], ['[9*]n1nc2c(c1C)C(c1ccc(Cl)cc1)N([10*])C2=O', '[16*]c1cc(C)c2nnc(C)n2c1', ['10', '16']]] |
CC(=O)Nc1ccc(SC(C)C(=O)Nc2cccc(CO)c2)cc1 | {
"ESOL (logS)": -8.005161200000002,
"LogP": 3.2566000000000015,
"Molecular Weight": 344.4360000000001,
"QED": 0.7029963913844013
} | C18H20N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[11*]S[11*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]CO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CO', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[16*]c1cc... |
COc1cccc(CCNC(=O)Cn2nnc(-c3ccccc3C)n2)c1 | {
"ESOL (logS)": -8.006834600000001,
"LogP": 2.01602,
"Molecular Weight": 351.41,
"QED": 0.7041263863639359
} | C19H21N5O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[4*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1ccccc1C', ['14', '16']]] |
O=C(Nc1cccc(-c2cnc3cc(-c4nncs4)ccn23)c1)NC1CC1 | {
"ESOL (logS)": -7.002290000000002,
"LogP": 3.803700000000002,
"Molecular Weight": 376.4450000000001,
"QED": 0.5672918380356698
} | C19H16N6OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1cnc2cc([16*])ccn12', '[14*]c1nncs1', '[5*]N[5*]', '[15*]C1CC1'] | [['[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*]C1CC1', ['5', '15']], ['[14*]c1cnc2cc([16*])ccn12', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1nncs1', '[14*]c1cnc2cc([16*])ccn12', ['14', '16']]] |
O=S(=O)(c1cccc(Br)c1)N1CCN(C[C@H](O)c2ccccc2F)CC1 | {
"ESOL (logS)": -7.614398600000002,
"LogP": 2.6281000000000008,
"Molecular Weight": 443.3380000000002,
"QED": 0.7722970293422421
} | C18H20BrFN2O3S | ['[12*]S(=O)(=O)c1cccc(Br)c1', '[5*]N1CCN([5*])CC1', '[4*]C[C@@H]([8*])O', '[16*]c1ccccc1F'] | [['[4*]C[C@@H]([8*])O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1cccc(Br)c1', ['5', '12']], ['[4*]C[C@@H]([8*])O', '[16*]c1ccccc1F', ['8', '16']]] |
O=C(NC1CC1)N1CC[NH+]([C@@H]2C[C@H]3CC[C@@H]2C3)CC1 | {
"ESOL (logS)": -2.917161600000001,
"LogP": 0.24750000000000116,
"Molecular Weight": 264.39300000000003,
"QED": 0.7368077299099605
} | C15H26N3O+ | ['[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CC1', '[5*]N1CC[NH+]([5*])CC1', '[15*][C@@H]1C[C@H]2CC[C@@H]1C2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CC[NH+]([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[5*]N1CC[NH+]([5*])CC1', '[15*][C@@H]1C[C@H]2CC[C@@H]1C2', ['5', '15']]] |
Cc1cc2n(c1)-c1ccc(Br)cc1NC2 | {
"ESOL (logS)": -3.4618992000000013,
"LogP": 3.473720000000002,
"Molecular Weight": 263.13800000000003,
"QED": 0.769610002821039
} | C12H11BrN2 | ['Cc1cc2n(c1)-c1ccc(Br)cc1NC2'] | [] |
CC(=O)Nc1ccc(C(N)c2cncc(Br)c2)cc1 | {
"ESOL (logS)": -5.511056,
"LogP": 2.850600000000001,
"Molecular Weight": 320.18999999999994,
"QED": 0.913626968144298
} | C14H14BrN3O | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C([8*])N', '[16*]c1cncc(Br)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C([8*])N', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])N', '[16*]c1cncc(Br)c1', ['8', '16']]] |
CCn1cc(C(=O)OCC(=O)c2ccco2)c(=O)c2ccc(C)nc21 | {
"ESOL (logS)": -6.673314600000001,
"LogP": 2.35752,
"Molecular Weight": 340.3350000000001,
"QED": 0.5229030277270575
} | C18H16N2O5 | ['[8*]CC', '[9*]n1cc([16*])c(=O)c2ccc(C)nc21', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[4*]CC([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c(=O)c2ccc(C)nc21', ['6', '16']], ['[8*]CC', '[9*]n1cc([16*])c(=O)c2ccc(C)nc21', ['8', '9']]] |
CC(C)CNC(=O)N1CCCC(CN2CCOCC2)C1 | {
"ESOL (logS)": -5.1727852,
"LogP": 1.3961999999999999,
"Molecular Weight": 283.416,
"QED": 0.8479737197835552
} | C15H29N3O2 | ['[4*]CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
CC(C)(C)c1ccc(=O)n(Cc2nnc(-c3ccc(Cl)cc3)o2)n1 | {
"ESOL (logS)": -5.876047400000001,
"LogP": 3.2925000000000013,
"Molecular Weight": 344.80199999999996,
"QED": 0.7284736007980027
} | C17H17ClN4O2 | ['[8*]C(C)(C)C', '[9*]n1nc([14*])ccc1=O', '[8*]C[8*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1'] | [['[8*]C[8*]', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[8*]C(C)(C)C', '[9*]n1nc([14*])ccc1=O', ['8', '14']], ['[8*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
COC(=O)C(C)N(C(C)C)S(=O)(=O)NC(C)C | {
"ESOL (logS)": -5.917143599999999,
"LogP": 0.5011000000000003,
"Molecular Weight": 266.363,
"QED": 0.7103713749798839
} | C10H22N2O4S | ['[3*]OC', '[1*]C(=O)C([4*])C', '[5*]NS(=O)(=O)N([5*])[5*]', '[4*]C(C)C', '[4*]C(C)C'] | [['[1*]C(=O)C([4*])C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]NS(=O)(=O)N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]NS(=O)(=O)N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]NS(=O)(=O)N([5*])[5*]', ['4', '5']]] |
COc1ccc(N2CCN(C(=O)Cn3nc(C)c(C)c3C)C(C)C2)cc1 | {
"ESOL (logS)": -6.289297800000001,
"LogP": 2.55426,
"Molecular Weight": 356.47000000000014,
"QED": 0.8448001049296494
} | C20H28N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])C(C)C1', '[1*]C(=O)C[8*]', '[9*]n1nc(C)c(C)c1C'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])C(C)C1', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN([5*])C(C)C1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc(C)c(C)c1C', ['8', '9']]] |
COc1ccc(CCNC2CCCCC2)cc1OC.Cl | {
"ESOL (logS)": -8.136972400000001,
"LogP": 3.590400000000003,
"Molecular Weight": 299.8419999999999,
"QED": 0.8705731216723643
} | C16H26ClNO2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[4*]CC[8*]', '[5*]N[5*]', '[15*]C1CCCCC1', '[3*]OC', 'Cl'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COC(=O)C1C(=O)C=C(Nc2ccc(F)cc2F)CC1c1ccc(OC)cc1 | {
"ESOL (logS)": -7.949218400000002,
"LogP": 3.815000000000002,
"Molecular Weight": 387.3820000000001,
"QED": 0.6243129720216776
} | C21H19F2NO4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]NC1=CC(=O)C([15*])C([15*])C1', '[16*]c1ccc(F)cc1F', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC1=CC(=O)C([15*])C([15*])C1', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[5*]NC1=CC(=O)C([15*])C([15*])C1', ['6', '15']], ['[5*]NC1=CC(=O)C([15*])C([15*])C1', '[16*]c1ccc([16*])cc1', ['15', '16']]] |
COc1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ccc(F)cn2)cc1C#N | {
"ESOL (logS)": -8.82074,
"LogP": 3.8331800000000023,
"Molecular Weight": 417.3930000000001,
"QED": 0.6540983130870383
} | C19H13F2N3O4S | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(C#N)c1', '[5*]N[5*]', '[14*]c1ccc(F)cn1'] | [['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(C#N)c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c(C#N)c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccc(F)cn1', ['5', '14']]] |
CC(=O)c1ccccc1OCc1cn2cccc(C)c2n1 | {
"ESOL (logS)": -6.431349000000002,
"LogP": 3.4243200000000025,
"Molecular Weight": 280.327,
"QED": 0.687680705665199
} | C17H16N2O2 | ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cn2cccc(C)c2n1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1cn2cccc(C)c2n1', ['8', '14']]] |
O=C(NCCc1cc(F)ccc1F)Nc1ccc2c(c1)COC2 | {
"ESOL (logS)": -6.625898600000001,
"LogP": 3.3592000000000013,
"Molecular Weight": 318.32300000000015,
"QED": 0.9080218098311883
} | C17H16F2N2O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cc(F)ccc1F', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[4*]CC[8*]', '[16*]c1cc(F)ccc1F', ['8', '16']]] |
CCC(CC)NC(=O)N1CCN(c2cnccn2)CC1 | {
"ESOL (logS)": -5.1326904,
"LogP": 1.4968,
"Molecular Weight": 277.37200000000007,
"QED": 0.9056639751339061
} | C14H23N5O | ['[4*]C(CC)CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1cnccn1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cnccn1', ['5', '14']]] |
Cc1nc(N2CC(c3nc4ccccc4n3C)C2)cc(-n2cc(C(F)(F)F)cn2)n1 | {
"ESOL (logS)": -6.353536000000001,
"LogP": 3.4800200000000023,
"Molecular Weight": 413.40700000000004,
"QED": 0.5146300557400688
} | C20H18F3N7 | ['[14*]c1cc([14*])nc(C)n1', '[5*]N1CC([15*])C1', '[14*]c1nc2ccccc2n1C', '[9*]n1cc([16*])cn1', '[8*]C(F)(F)F'] | [['[5*]N1CC([15*])C1', '[14*]c1cc([14*])nc(C)n1', ['5', '14']], ['[8*]C(F)(F)F', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[14*]c1cc([14*])nc(C)n1', ['9', '14']], ['[14*]c1nc2ccccc2n1C', '[5*]N1CC([15*])C1', ['14', '15']]] |
COc1cc(OC)c(S(=O)(=O)NCc2ccco2)cc1S(=O)(=O)NCc1ccco1 | {
"ESOL (logS)": -10.5737716,
"LogP": 1.8467999999999998,
"Molecular Weight": 456.49800000000016,
"QED": 0.4715030502570539
} | C18H20N2O8S2 | ['[3*]OC', '[12*]S(=O)(=O)c1cc(S([12*])(=O)=O)c([16*])cc1[16*]', '[3*]OC', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc(S([12*])(=O)=O)c([16*])cc1[16*]', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1cc(S([12*])(=O)=O)c([16*])cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(S([12*])(=O)=O)c([16*])cc1[16*]', ['5', '12']],... |
CC(C)CCC[C@](C)(N)C1CCC(C)CC1 | {
"ESOL (logS)": -7.550136000000002,
"LogP": 4.356400000000003,
"Molecular Weight": 225.41999999999996,
"QED": 0.7390670751338958
} | C15H31N | ['[8*][C@@](C)(N)CCCC(C)C', '[15*]C1CCC(C)CC1'] | [['[8*][C@@](C)(N)CCCC(C)C', '[15*]C1CCC(C)CC1', ['8', '15']]] |
Cc1ccc(NC(=O)NCCCNS(C)(=O)=O)cc1 | {
"ESOL (logS)": -6.318454399999999,
"LogP": 1.0558199999999998,
"Molecular Weight": 285.369,
"QED": 0.6828540718561235
} | C12H19N3O3S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']]] |
CCOC(=O)C1CCN(C(=O)Cc2ccc(OCC)cc2)CC1 | {
"ESOL (logS)": -7.5268711999999995,
"LogP": 2.4295,
"Molecular Weight": 319.40100000000007,
"QED": 0.7557749734592181
} | C18H25NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc... |
CS(=O)(=O)Nc1ccc(Nc2ccc3[nH]nc(N)c3c2)cc1 | {
"ESOL (logS)": -5.5976448,
"LogP": 2.2602,
"Molecular Weight": 317.3740000000001,
"QED": 0.5893165815631785
} | C14H15N5O2S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc2[nH]nc(N)c2c1'] | [['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2[nH]nc(N)c2c1', ['5', '16']]] |
Cc1ccc(Cl)cc1-c1nc(-c2ccccc2)cs1 | {
"ESOL (logS)": -6.386473400000002,
"LogP": 5.438920000000003,
"Molecular Weight": 285.79900000000004,
"QED": 0.6108754612671029
} | C16H12ClNS | ['[16*]c1cc(Cl)ccc1C', '[14*]c1csc([14*])n1', '[16*]c1ccccc1'] | [['[14*]c1csc([14*])n1', '[16*]c1cc(Cl)ccc1C', ['14', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
Cc1ccc(NC(=O)CSc2[se]nnc2-c2ccc(Cl)c(Cl)c2)cc1 | {
"ESOL (logS)": -8.909283400000003,
"LogP": 4.5466200000000025,
"Molecular Weight": 457.24400000000014,
"QED": 0.451615665836581
} | C17H13Cl2N3OSSe | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]Sc1[se]nnc1[14*]', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]Sc1[se]nnc1[14*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[11*]Sc1[se]nnc1[14*]', '[16*]c1ccc(Cl)c(Cl)c1', ['14', '16']]] |
COCCCN=C(S)NNC(=O)C(O)(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -7.9828916,
"LogP": 1.8655999999999995,
"Molecular Weight": 373.4780000000001,
"QED": 0.19631181731588726
} | C19H23N3O3S | ['[3*]OC', '[4*]CCCN=C(S)NNC(=O)C([8*])([8*])O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[3*]OC', '[4*]CCCN=C(S)NNC(=O)C([8*])([8*])O', ['3', '4']], ['[4*]CCCN=C(S)NNC(=O)C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']], ['[4*]CCCN=C(S)NNC(=O)C([8*])([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc2c1C(=O)NC(c1csc(C3CC3)n1)N2 | {
"ESOL (logS)": -4.698609000000001,
"LogP": 3.183020000000001,
"Molecular Weight": 285.372,
"QED": 0.8907185131696327
} | C15H15N3OS | ['[13*]C1NC(=O)c2c(C)cccc2N1', '[14*]c1csc([14*])n1', '[15*]C1CC1'] | [['[13*]C1NC(=O)c2c(C)cccc2N1', '[14*]c1csc([14*])n1', ['13', '14']], ['[14*]c1csc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
Cc1cc(C(=O)N(C)CC(=O)N2CCOCC2)c(C)n1C(C)C | {
"ESOL (logS)": -5.547293399999999,
"LogP": 1.6166399999999996,
"Molecular Weight": 321.421,
"QED": 0.846588317438706
} | C17H27N3O3 | ['[9*]n1c(C)cc([16*])c1C', '[1*]C([6*])=O', '[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]C(C)C', '[9*]n1c(C)cc([16*])c1C', ['8', '9']]] |
CCc1ccc(Nc2ncnc(NC3CCCC3)c2N)cc1 | {
"ESOL (logS)": -7.199076200000002,
"LogP": 3.7193000000000023,
"Molecular Weight": 297.406,
"QED": 0.7838906792095545
} | C17H23N5 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1ccc(C(=O)NCC#Cc2ccccc2)cn1 | {
"ESOL (logS)": -4.0419238,
"LogP": 2.17152,
"Molecular Weight": 250.30100000000004,
"QED": 0.8299439845560685
} | C16H14N2O | ['[16*]c1ccc(C)nc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC#Cc1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#Cc1ccccc1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)nc1', ['6', '16']]] |
Cc1nc(CS(=O)(=O)c2nnc(C)n2-c2ccccc2C)cs1 | {
"ESOL (logS)": -6.1508734,
"LogP": 2.622960000000001,
"Molecular Weight": 348.45300000000003,
"QED": 0.7241319659579001
} | C15H16N4O2S2 | ['[14*]c1csc(C)n1', '[8*]CS(=O)(=O)c1nnc(C)n1[9*]', '[16*]c1ccccc1C'] | [['[8*]CS(=O)(=O)c1nnc(C)n1[9*]', '[14*]c1csc(C)n1', ['8', '14']], ['[8*]CS(=O)(=O)c1nnc(C)n1[9*]', '[16*]c1ccccc1C', ['9', '16']]] |
CCOCCCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 | {
"ESOL (logS)": -9.649835400000002,
"LogP": 2.453100000000001,
"Molecular Weight": 431.3520000000003,
"QED": 0.6420912130405654
} | C17H23BrN2O4S | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[5*]N1CCc2cc(Br)cc(S([12*])(=O)=O)c21', '[1*]C([6*])=O', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N1CCc2cc(Br)cc(S([12*])(=O)=O)c21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2cc(Br)cc(S([12*])(=O)=O)c21', ['5', '12']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']]] |
O=C(CSc1ccccc1)Nc1cccc2ccccc12 | {
"ESOL (logS)": -7.300502200000002,
"LogP": 4.570600000000002,
"Molecular Weight": 293.391,
"QED": 0.7138535794945584
} | C18H15NOS | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
C(#CCN1CCOCC1)COC/C=C/c1ccccc1 | {
"ESOL (logS)": -6.317192,
"LogP": 2.052,
"Molecular Weight": 271.36,
"QED": 0.6041789558631662
} | C17H21NO2 | ['[4*]CC#CC[4*]', '[5*]N1CCOCC1', '[3*]O[3*]', '[4*]CC=[7*]', '[7*]=Cc1ccccc1'] | [['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[4*]CC#CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC=[7*]', '[7*]=Cc1ccccc1', ['7', '7']]] |
Cc1ccc(C(=O)Nc2cc(-c3ccco3)no2)cc1 | {
"ESOL (logS)": -5.595338,
"LogP": 3.4953200000000013,
"Molecular Weight": 268.272,
"QED": 0.7889849310625319
} | C15H12N2O3 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])on1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])on1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[14*]c1cc([14*])on1', '[14*]c1ccco1', ['14', '14']]] |
O=C(Nc1ccc(F)cn1)c1cncc(Br)c1 | {
"ESOL (logS)": -4.5490288,
"LogP": 2.6305000000000005,
"Molecular Weight": 296.099,
"QED": 0.9265318942944534
} | C11H7BrFN3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(F)cn1', '[16*]c1cncc(Br)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(F)cn1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cncc(Br)c1', ['6', '16']]] |
CN(C)C(=O)CCc1cncc(C2CCCN2Cc2ccccn2)n1 | {
"ESOL (logS)": -7.459131599999999,
"LogP": 2.2295,
"Molecular Weight": 339.443,
"QED": 0.8075041895976786
} | C19H25N5O | ['[5*]N(C)C', '[1*]C(=O)CC[8*]', '[14*]c1cncc([14*])n1', '[5*]N1CCCC1[13*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N(C)C', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCCC1[13*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1cncc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1cncc([14*])n1', ['13', '14']]] |
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]34CCC(C(N)=O)(CC3)CC4)CS[C@H]12)c1nsc(N)n1 | {
"ESOL (logS)": -6.521103600000004,
"LogP": -2.639299999999995,
"Molecular Weight": 550.6230000000003,
"QED": 0.13268213137475537
} | C21H26N8O6S2 | ['[1*]C(=O)/C(=N\\OC)c1nsc(N)n1', '[5*]N[5*]', '[4*]CC1=C(C(=O)[O-])N2C(=O)[C@@H]([15*])[C@H]2SC1', '[5*][N+]12CCC([15*])(CC1)CC2', '[6*]C(N)=O'] | [['[1*]C(=O)/C(=N\\OC)c1nsc(N)n1', '[5*]N[5*]', ['1', '5']], ['[4*]CC1=C(C(=O)[O-])N2C(=O)[C@@H]([15*])[C@H]2SC1', '[5*][N+]12CCC([15*])(CC1)CC2', ['4', '5']], ['[5*]N[5*]', '[4*]CC1=C(C(=O)[O-])N2C(=O)[C@@H]([15*])[C@H]2SC1', ['5', '15']], ['[6*]C(N)=O', '[5*][N+]12CCC([15*])(CC1)CC2', ['6', '15']]] |
CCOC(=O)c1ccc2c(c1)nc(-c1ccc(Br)cc1)n2CCO | {
"ESOL (logS)": -7.847267800000003,
"LogP": 3.6348000000000034,
"Molecular Weight": 389.2490000000001,
"QED": 0.6772356935610658
} | C18H17BrN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c([14*])nc2cc([16*])ccc21', '[16*]c1ccc(Br)cc1', '[8*]CCO'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1c([14*])nc2cc([16*])ccc21', ['6', '16']], ['[8*]CCO', '[9*]n1c([14*])nc2cc([16*])ccc21', ['8', '9']], ['[9*]n1c([14*])nc2cc([16*])ccc21', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
Cc1c(-c2cncc(F)c2)nc2cc(F)cc(F)c2c1N1CC(C)(C)c2ncc(N3CCOCC3)cc21 | {
"ESOL (logS)": -8.378927400000006,
"LogP": 5.683420000000006,
"Molecular Weight": 505.54400000000044,
"QED": 0.35702328784677906
} | C28H26F3N5O | ['[14*]c1nc2cc(F)cc(F)c2c([16*])c1C', '[16*]c1cncc(F)c1', '[5*]N1CC(C)(C)c2ncc([16*])cc21', '[5*]N1CCOCC1'] | [['[5*]N1CC(C)(C)c2ncc([16*])cc21', '[14*]c1nc2cc(F)cc(F)c2c([16*])c1C', ['5', '16']], ['[5*]N1CCOCC1', '[5*]N1CC(C)(C)c2ncc([16*])cc21', ['5', '16']], ['[14*]c1nc2cc(F)cc(F)c2c([16*])c1C', '[16*]c1cncc(F)c1', ['14', '16']]] |
COc1ccc(OC)c(S(=O)(=O)NCc2c(C)nn(C)c2C)c1 | {
"ESOL (logS)": -6.8879486,
"LogP": 1.5326399999999996,
"Molecular Weight": 339.41700000000003,
"QED": 0.8629592504225421
} | C15H21N3O4S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[3*]OC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c(C)nn(C)c1C'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[4*]C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
Cc1cc(NC(=O)c2ccccc2)ccc1NC(=O)c1ccco1 | {
"ESOL (logS)": -7.034508200000001,
"LogP": 4.092620000000002,
"Molecular Weight": 320.34800000000007,
"QED": 0.7602252084945885
} | C19H16N2O3 | ['[16*]c1ccc([16*])c(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CN(CC(=O)N1CCCC(C(N)=O)C1)C(=O)c1cccs1 | {
"ESOL (logS)": -4.7309442,
"LogP": 0.5439999999999999,
"Molecular Weight": 309.39099999999996,
"QED": 0.8810230866635365
} | C14H19N3O3S | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', '[6*]C(N)=O', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[6*]C(N)=O', '[5*]N1CCCC([15*])C1', ['6', '15']]] |
NC(=O)CSc1nnc(-c2ccc3ccccc3c2)o1 | {
"ESOL (logS)": -5.7273696,
"LogP": 2.4672,
"Molecular Weight": 285.32800000000003,
"QED": 0.7445377032856364
} | C14H11N3O2S | ['[4*]CC(N)=O', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1ccc2ccccc2c1'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc2ccccc2c1', ['14', '16']]] |
COC(=O)C=c1sc2c(C(N)=O)ncn2c1=O | {
"ESOL (logS)": -1.4342807999999998,
"LogP": -1.4727,
"Molecular Weight": 253.23899999999998,
"QED": 0.6577217984382426
} | C9H7N3O4S | ['[3*]OC', '[1*]C(=O)C=c1sc2c([14*])ncn2c1=O', '[6*]C(N)=O'] | [['[1*]C(=O)C=c1sc2c([14*])ncn2c1=O', '[3*]OC', ['1', '3']], ['[6*]C(N)=O', '[1*]C(=O)C=c1sc2c([14*])ncn2c1=O', ['6', '14']]] |
COc1ccc(-c2onc(C)c2C)cc1S(=O)(=O)NC1CCCCC1 | {
"ESOL (logS)": -7.657860600000003,
"LogP": 3.5780400000000023,
"Molecular Weight": 364.4670000000002,
"QED": 0.8768617935839961
} | C18H24N2O4S | ['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[14*]c1onc(C)c1C', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[3*]OC', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[14*]c1onc(C)c1C', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', ['14', '16']]] |
CNC(=O)CSc1nnc(C)n1C1CCCC(C)C1 | {
"ESOL (logS)": -5.5257272,
"LogP": 2.17582,
"Molecular Weight": 282.413,
"QED": 0.8599083353255809
} | C13H22N4OS | ['[5*]NC', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1C', '[15*]C1CCCC(C)C1'] | [['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1C', '[15*]C1CCCC(C)C1', ['9', '15']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
Fc1ccc2c(c1)CON=C2c1ccc(F)c(Cl)c1 | {
"ESOL (logS)": -4.6394766,
"LogP": 3.900800000000001,
"Molecular Weight": 279.673,
"QED": 0.7756692864653757
} | C14H8ClF2NO | ['Fc1ccc2c(c1)CON=C2c1ccc(F)c(Cl)c1'] | [] |
Cc1cccn2c(=O)cc(CSc3cc(C(=O)NC4CC4)c4ccccc4n3)nc12 | {
"ESOL (logS)": -8.013777800000003,
"LogP": 3.7356200000000026,
"Molecular Weight": 416.50600000000014,
"QED": 0.5017933615254023
} | C23H20N4O2S | ['[14*]c1cc(=O)n2cccc(C)c2n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1cc([16*])c2ccccc2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2ccccc2n1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(=O)n2cccc(C)c2n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1cc([16*])c2ccccc2n1', ['11', '14']]] |
COC(=O)N1CCC2(CC1)NC(CCC(C)C)=NC2=O | {
"ESOL (logS)": -4.4521042,
"LogP": 1.5518999999999998,
"Molecular Weight": 281.356,
"QED": 0.8517512006133955
} | C14H23N3O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCC2(CC1)NC(CCC(C)C)=NC2=O'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC2(CC1)NC(CCC(C)C)=NC2=O', ['1', '5']]] |
COCc1nnc2n1NC(c1ccc(Cl)cc1)CS2 | {
"ESOL (logS)": -4.993146600000001,
"LogP": 2.468400000000001,
"Molecular Weight": 296.7830000000001,
"QED": 0.9428074822256244
} | C12H13ClN4OS | ['[3*]OC', '[4*]C[8*]', '[13*]C1CSc2nnc([14*])n2N1', '[16*]c1ccc(Cl)cc1'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[13*]C1CSc2nnc([14*])n2N1', ['8', '14']], ['[13*]C1CSc2nnc([14*])n2N1', '[16*]c1ccc(Cl)cc1', ['13', '16']]] |
COc1ccccc1CC(=O)N1CCCCC1CCN1CCOCC1 | {
"ESOL (logS)": -7.639013200000001,
"LogP": 2.3411,
"Molecular Weight": 346.4710000000002,
"QED": 0.7928713720935088
} | C20H30N2O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCCCC1[13*]', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']]] |
CN1C(=O)CCOc2c(Br)cc(Cl)cc21 | {
"ESOL (logS)": -3.3034868000000013,
"LogP": 2.847800000000001,
"Molecular Weight": 290.54400000000004,
"QED": 0.7351523248316612
} | C10H9BrClNO2 | ['CN1C(=O)CCOc2c(Br)cc(Cl)cc21'] | [] |
CNC(=O)c1ccc(Oc2cccc(NC(=S)Nc3ccc(Cl)cc3Cl)c2)nc1 | {
"ESOL (logS)": -9.221547400000002,
"LogP": 5.349200000000002,
"Molecular Weight": 447.34700000000015,
"QED": 0.4582263295182887
} | C20H16Cl2N4O2S | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[5*]NC(=S)N[5*]', '[16*]c1ccc(Cl)cc1Cl'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[3*]O[3*]', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]NC(=S)N[5*]', '[16*]c1ccc(Cl)cc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']]] |
OC[C@H]1O[C@@H](n2cnc3c(N4CCN(c5ccc(-c6ccccc6)cc5)CC4)ccnc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -7.053804000000001,
"LogP": 2.0364,
"Molecular Weight": 487.5600000000002,
"QED": 0.3927323829803555
} | C27H29N5O4 | ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c([16*])ccnc21', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[5*]N1CCN([5*])CC1', '[9*]n1cnc2c([16*])ccnc21', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c([16*])ccnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']], ['[16*]c1ccc([16*])cc1', '[16*]c1cc... |
COc1ccc(NC(=O)C(C)Sc2cc(C)ncn2)cc1OC | {
"ESOL (logS)": -7.725718200000001,
"LogP": 2.921520000000001,
"Molecular Weight": 333.41300000000007,
"QED": 0.6471141419323548
} | C16H19N3O3S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1cc(C)ncn1', '[3*]OC'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1cc(C)ncn1', ['11', '14']]... |
Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC2CCCC2)Cc2cccs2)no1 | {
"ESOL (logS)": -10.362834400000002,
"LogP": 2.8508200000000006,
"Molecular Weight": 418.51900000000023,
"QED": 0.6515487195109992
} | C20H26N4O4S | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCC1', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[5*]N[5*]', '[15*]C1... |
CC(C)CC(=O)N1CCc2nc(-c3cncc(-c4cn[nH]c4)c3)nc(N(C)Cc3ccccc3)c2C1 | {
"ESOL (logS)": -10.376361800000003,
"LogP": 4.495900000000003,
"Molecular Weight": 481.6040000000002,
"QED": 0.41808562874622385
} | C28H31N7O | ['[1*]C(=O)CC(C)C', '[5*]N1CCc2nc([14*])nc([14*])c2C1', '[16*]c1cncc([16*])c1', '[16*]c1cn[nH]c1', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CC(C)C', '[5*]N1CCc2nc([14*])nc([14*])c2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[5*]N1CCc2nc([14*])nc([14*])c2C1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCc2nc([14*])nc([14*])c2C1', '[16*]c1cncc([16*])c1', ['14', '16']], ['[16*]c1cncc([16*]... |
COc1ccccc1Nc1nc(N)nc(-c2cc3ccccc3o2)n1 | {
"ESOL (logS)": -6.552872200000001,
"LogP": 3.619200000000001,
"Molecular Weight": 333.35100000000006,
"QED": 0.5881527775577722
} | C18H15N5O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', '[14*]c1cc2ccccc2o1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[14*]c1nc([14*])nc(N)n1', '[14*]c1cc2ccccc2o1', ['14', '14']]] |
Cc1cc(C)cc(CN2CCN(Cc3cccc(CCN)c3)CC2=O)c1 | {
"ESOL (logS)": -7.8641580000000015,
"LogP": 2.6490400000000003,
"Molecular Weight": 351.49400000000014,
"QED": 0.8703792566604938
} | C22H29N3O | ['[16*]c1cc(C)cc(C)c1', '[8*]C[8*]', '[5*]N1CCN([10*])C(=O)C1', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]CCN'] | [['[4*]C[8*]', '[5*]N1CCN([10*])C(=O)C1', ['4', '5']], ['[8*]C[8*]', '[5*]N1CCN([10*])C(=O)C1', ['8', '10']], ['[8*]C[8*]', '[16*]c1cc(C)cc(C)c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CCN', '[16*]c1cccc([16*])c1', ['8', '16']]] |
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