smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -6.757389400000001,
"LogP": 2.1004,
"Molecular Weight": 369.3770000000001,
"QED": 0.4551962066906756
} | C19H19N3O5 | ['[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[N+](=O)[O-]', ['6', '16']]] |
Cc1ccc2cccc(Nc3ncnc(Nc4cccnc4)c3N)c2n1 | {
"ESOL (logS)": -6.661543399999999,
"LogP": 3.79762,
"Molecular Weight": 343.3940000000001,
"QED": 0.5178161090998504
} | C19H17N7 | ['[16*]c1cccc2ccc(C)nc12', '[5*]N[5*]', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[16*]c1cccnc1'] | [['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc2ccc(C)nc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccnc1', ['5', '16']]] |
COC(=O)CCCC(=O)NCC1Cc2cc(F)cc(F)c2O1 | {
"ESOL (logS)": -6.980974,
"LogP": 1.7277999999999998,
"Molecular Weight": 313.30000000000007,
"QED": 0.8124353784861994
} | C15H17F2NO4 | ['[3*]OC', '[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1Cc2cc(F)cc(F)c2O1'] | [['[1*]C(=O)CCCC([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CCCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1Cc2cc(F)cc(F)c2O1', ['8', '13']]] |
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCC#N)[C@H]1c1cccc([N+](=O)[O-])c1 | {
"ESOL (logS)": -7.6248036,
"LogP": 2.45948,
"Molecular Weight": 385.3760000000001,
"QED": 0.34176936543039244
} | C19H19N3O6 | ['[3*]OC', '[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', '[4*]CCC#N', '[16*]c1cccc([N+](=O)[O-])c1'] | [['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC#N', ['3', '4']], ['[1*]C(=O)C1=C(C)NC(C)=C(C([1*])=O)C1[15*]', '[16*]c1cccc([N+](=O)[O-])c1', ['15', '16']]] |
COc1ccccc1NC(=O)[C@@H]1OCO[C@H]1C(=O)N[C@@H](Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)C(=O)O | {
"ESOL (logS)": -13.540506600000004,
"LogP": 4.073100000000002,
"Molecular Weight": 589.4280000000003,
"QED": 0.30513821890572496
} | C28H26Cl2N2O8 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1OCO[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1c(Cl)cccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['... |
COc1ccc2nc(NC(=O)CSc3nnc(-c4cc5ccccc5oc4=O)o3)sc2c1 | {
"ESOL (logS)": -9.087323000000001,
"LogP": 4.192100000000003,
"Molecular Weight": 466.5000000000002,
"QED": 0.28992109256365756
} | C21H14N4O5S2 | ['[3*]OC', '[14*]c1nc2ccc([16*])cc2s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1cc2ccccc2oc1=O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2s1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2s1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1cc2ccccc2oc1=O', ['14', '16']... |
O=C(NCCc1ccncc1)c1cccc(CNC(=O)c2ccc3c(c2)OCO3)c1 | {
"ESOL (logS)": -8.768379600000001,
"LogP": 2.7128000000000005,
"Molecular Weight": 403.4380000000002,
"QED": 0.6332067084418518
} | C23H21N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccncc1', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', ... |
N#Cc1ncn(CCS(=O)(=O)c2ccccc2)n1 | {
"ESOL (logS)": -4.4231412,
"LogP": 0.6236800000000002,
"Molecular Weight": 262.294,
"QED": 0.8056107416721103
} | C11H10N4O2S | ['[9*]n1cnc(C#N)n1', '[8*]CCS(=O)(=O)c1ccccc1'] | [['[8*]CCS(=O)(=O)c1ccccc1', '[9*]n1cnc(C#N)n1', ['8', '9']]] |
CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2Cc2ccc3c(c2)OCO3)cc1 | {
"ESOL (logS)": -10.988840600000003,
"LogP": 4.411300000000003,
"Molecular Weight": 501.56800000000027,
"QED": 0.3444535591701414
} | C26H23N5O4S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[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*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc2c... |
COCCOc1ccc(CNC(=O)c2cnc3[nH]nc(C)c3c2)cc1 | {
"ESOL (logS)": -8.0679322,
"LogP": 2.22152,
"Molecular Weight": 340.3830000000001,
"QED": 0.6438835671726435
} | C18H20N4O3 | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2[nH]nc(C)c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2[nH]nc(C)c2c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', ... |
Cc1ccc(C(=O)Nc2ccc3[nH]ncc3c2)cc1C | {
"ESOL (logS)": -4.863144400000001,
"LogP": 3.4320400000000015,
"Molecular Weight": 265.31600000000003,
"QED": 0.7454185499593697
} | C16H15N3O | ['[16*]c1ccc(C)c(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1', ['6', '16']]] |
O=C(c1cc2ccccn2n1)N1CCc2ccccc21 | {
"ESOL (logS)": -3.612896,
"LogP": 2.5372000000000003,
"Molecular Weight": 263.29999999999995,
"QED": 0.6763162339345551
} | C16H13N3O | ['[1*]C([6*])=O', '[14*]c1cc2ccccn2n1', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2ccccn2n1', ['6', '14']]] |
COc1ccc(NC[C@@H](O)COc2ccc(N3C[C@H](CNC(C)=O)OC3=O)cc2F)cc1 | {
"ESOL (logS)": -10.707132600000001,
"LogP": 2.1473999999999993,
"Molecular Weight": 447.4630000000002,
"QED": 0.5120375027951177
} | C22H26FN3O6 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CC(O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', '[10*]N1C[C@H]([13*])OC1=O', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', ... |
Cc1cccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)c1 | {
"ESOL (logS)": -7.3545722000000024,
"LogP": 3.949220000000002,
"Molecular Weight": 418.4780000000001,
"QED": 0.4738845883553778
} | C22H18N4O3S | ['[9*]n1c(N)c(S(=O)(=O)c2cccc(C)c2)c2nc3ccccc3nc21', '[8*]C[8*]', '[14*]c1ccco1'] | [['[8*]C[8*]', '[9*]n1c(N)c(S(=O)(=O)c2cccc(C)c2)c2nc3ccccc3nc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
O=C(NCCN1CCOCC1)c1csc(-c2ccncc2)n1 | {
"ESOL (logS)": -5.8503654,
"LogP": 1.2671000000000003,
"Molecular Weight": 318.402,
"QED": 0.8990160468655973
} | C15H18N4O2S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1', '[14*]c1csc([14*])n1', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
CN(Cc1ccc(C(F)(F)F)cc1)c1ncccc1C#N | {
"ESOL (logS)": -5.941253600000001,
"LogP": 3.608480000000002,
"Molecular Weight": 291.276,
"QED": 0.866974083286206
} | C15H12F3N3 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[14*]c1ncccc1C#N'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncccc1C#N', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(-c2nc(CNS(=O)(=O)c3cccc(F)c3)cs2)cc1 | {
"ESOL (logS)": -8.395259000000001,
"LogP": 3.436300000000002,
"Molecular Weight": 378.45000000000005,
"QED": 0.7134791928388512
} | C17H15FN2O3S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1csc([14*])n1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(F)c1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc(OC)c([C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O)c1 | {
"ESOL (logS)": -3.4510454,
"LogP": -0.5692000000000002,
"Molecular Weight": 269.297,
"QED": 0.5850779200292442
} | C13H19NO5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[13*][C@H]1N[C@H]([13*])[C@@H](O)[C@@H]1O', '[8*]CO'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CO', '[13*][C@H]1N[C@H]([13*])[C@@H](O)[C@@H]1O', ['8', '13']], ['[13*][C@H]1N[C@H]([13*])[C@@H](O)[C@@H]1O', '[16*]c1ccc([16*])c([16*])c1', ['13', '16']]] |
COCC(C)NC(=O)CCS(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -7.090208,
"LogP": 1.0014999999999996,
"Molecular Weight": 285.365,
"QED": 0.8109963319994333
} | C13H19NO4S | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C(=O)CCS(=O)(=O)c1ccccc1'] | [['[1*]C(=O)CCS(=O)(=O)c1ccccc1', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']]] |
CCc1ccc(NCCc2n[nH]c(-c3cccc(N)c3)n2)cc1 | {
"ESOL (logS)": -7.7845532,
"LogP": 3.270900000000001,
"Molecular Weight": 307.401,
"QED": 0.6106179630101795
} | C18H21N5 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', '[16*]c1cccc(N)c1'] | [['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]CC[8*]', '[14*]c1n[nH]c([14*])n1', ['8', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1n[nH]c([14*])n1', '[16*]c1cccc(N)c1', ['14', '16']]] |
COCCN1CCN(C(=O)C(C)(C)c2cccs2)CC1=O | {
"ESOL (logS)": -6.046624800000001,
"LogP": 1.3428999999999998,
"Molecular Weight": 310.4190000000001,
"QED": 0.8245663736268978
} | C15H22N2O3S | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', '[1*]C(=O)C([8*])(C)C', '[14*]c1cccs1'] | [['[1*]C(=O)C([8*])(C)C', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC[8*]', '[5*]N1CCN([10*])C(=O)C1', ['8', '10']], ['[1*]C(=O)C([8*])(C)C', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc(NC(=O)CSc2nc(N)c3ccsc3n2)cc1 | {
"ESOL (logS)": -6.9920364,
"LogP": 3.0129,
"Molecular Weight": 346.437,
"QED": 0.5450838480759371
} | C15H14N4O2S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc(N)c2ccsc2n1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc(N)c2ccsc2n1', ['11', '14']]] |
COC(=O)Nc1coc(C(=O)Nc2coc(C(=O)NCCc3c[nH]c4ccccc34)c2)c1 | {
"ESOL (logS)": -9.432738800000001,
"LogP": 3.7570000000000014,
"Molecular Weight": 436.42400000000015,
"QED": 0.3479426077630128
} | C22H20N4O6 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc([16*])co1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])co1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])co1', ['5', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])co1', ['5', '16']], ['[... |
N[C@H]1C[C@@H](C(=O)NO)N(C(=O)c2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)C1 | {
"ESOL (logS)": -5.595296600000003,
"LogP": 0.9658000000000013,
"Molecular Weight": 448.5230000000003,
"QED": 0.3654677094018238
} | C25H28N4O4 | ['[5*]N1C[C@@H](N)C[C@H]1[13*]', '[6*]C(=O)NO', '[1*]C([6*])=O', '[16*]c1ccc(C#Cc2ccc([16*])cc2)cc1', '[4*]C[8*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1C[C@@H](N)C[C@H]1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[6*]C(=O)NO', '[5*]N1C[C@@H](N)C[C@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc(C#Cc2ccc([16*])cc2)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(C#Cc2ccc([16*])cc2)cc1', ['8', '16']]] |
Cc1ccc(CC(=O)Nc2ccc(NC[C@@H]3CCCO3)c(F)c2)cc1O | {
"ESOL (logS)": -8.3156072,
"LogP": 3.611820000000002,
"Molecular Weight": 358.41300000000007,
"QED": 0.7377034886428415
} | C20H23FN2O3 | ['[16*]c1ccc(C)c(O)c1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[4*]C[8*]', '[13*][C@@H]1CCCO1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[4*]C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)c(O)c1', ['8', '16']]] |
Cc1cc(CNC(=O)c2noc(-c3cccnc3)n2)no1 | {
"ESOL (logS)": -4.8961832,
"LogP": 1.35802,
"Molecular Weight": 285.26300000000003,
"QED": 0.7705984413758609
} | C13H11N5O3 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])n1', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CCS(=O)(=O)NCCCNC(=O)c1cc(C)nc2onc(C)c12 | {
"ESOL (logS)": -7.1687802000000005,
"LogP": 0.8988399999999999,
"Molecular Weight": 340.4050000000001,
"QED": 0.7238441345222061
} | C14H20N4O4S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(C)nc2onc(C)c12'] | [['[1*]C([6*])=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(=O)(=O)CC', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2onc(C)c12', ['6', '16']]] |
N=Nc1ccccc1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | {
"ESOL (logS)": -6.440220100000001,
"LogP": 3.8324700000000016,
"Molecular Weight": 272.22,
"QED": 0.5155387153157194
} | C12H8N4O4 | ['[16*]c1ccccc1N=N', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]'] | [['[16*]c1ccccc1N=N', '[16*]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]', ['16', '16']]] |
CN(CCOc1ccccc1Cl)Cc1ccccc1.O=C(O)C(=O)O | {
"ESOL (logS)": -8.0460726,
"LogP": 3.0064,
"Molecular Weight": 365.8130000000001,
"QED": 0.7650666034153696
} | C18H20ClNO5 | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1Cl', '[4*]C[8*]', '[16*]c1ccccc1', 'O=C(O)C(=O)O'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1Cl', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CNCC1NCCc2c(F)cc(Br)cc21 | {
"ESOL (logS)": -4.005995799999999,
"LogP": 1.9943999999999997,
"Molecular Weight": 273.149,
"QED": 0.8608028662102304
} | C11H14BrFN2 | ['[5*]NC', '[4*]CC1NCCc2c(F)cc(Br)cc21'] | [['[4*]CC1NCCc2c(F)cc(Br)cc21', '[5*]NC', ['4', '5']]] |
CCc1ccc(-c2cc(C#N)nn2CCCC#N)cc1 | {
"ESOL (logS)": -6.986273200000001,
"LogP": 3.2879600000000018,
"Molecular Weight": 264.33199999999994,
"QED": 0.7781843933954885
} | C16H16N4 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[9*]n1nc(C#N)cc1[14*]', '[8*]CCCC#N'] | [['[8*]CCCC#N', '[9*]n1nc(C#N)cc1[14*]', ['8', '9']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1nc(C#N)cc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCCCCCCCCCCCCCCCOCCC[n+]1ccccc1 | {
"ESOL (logS)": -20.405379400000005,
"LogP": 6.862100000000007,
"Molecular Weight": 362.622,
"QED": 0.19338304085741898
} | C24H44NO+ | ['[4*]CCCCCCCCCCCCCCCC', '[3*]O[3*]', '[4*]CCC[n+]1ccccc1'] | [['[3*]O[3*]', '[4*]CCCCCCCCCCCCCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[n+]1ccccc1', ['3', '4']]] |
Cc1nc(C2CCCN2C(=O)c2cc3c(s2)CCCC3)no1 | {
"ESOL (logS)": -5.034207400000001,
"LogP": 3.295620000000002,
"Molecular Weight": 317.4140000000001,
"QED": 0.8525076754326318
} | C16H19N3O2S | ['[14*]c1noc(C)n1', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCC2'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(s1)CCCC2', ['6', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1noc(C)n1', ['13', '14']]] |
N[C@@H](CC(=O)N1CCN(Cc2ccccc2Cl)C(=O)C1)Cc1cc(F)c(F)cc1F | {
"ESOL (logS)": -8.562729000000001,
"LogP": 2.888200000000001,
"Molecular Weight": 439.86500000000024,
"QED": 0.7037414828357356
} | C21H21ClF3N3O2 | ['[1*]C(=O)C[C@H](N)C[8*]', '[5*]N1CCN([10*])C(=O)C1', '[8*]C[8*]', '[16*]c1ccccc1Cl', '[16*]c1cc(F)c(F)cc1F'] | [['[1*]C(=O)C[C@H](N)C[8*]', '[5*]N1CCN([10*])C(=O)C1', ['1', '5']], ['[8*]C[8*]', '[5*]N1CCN([10*])C(=O)C1', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[1*]C(=O)C[C@H](N)C[8*]', '[16*]c1cc(F)c(F)cc1F', ['8', '16']]] |
CC1CCN(S(=O)(=O)c2ccc(C(=O)N3CCCC3C(=O)O)cc2)CC1 | {
"ESOL (logS)": -5.9606212,
"LogP": 1.7964,
"Molecular Weight": 380.4660000000001,
"QED": 0.8593307915649965
} | C18H24N2O5S | ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N1CCC(C)CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(=O)O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']]] |
COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(Cc2ccccc2)CC1 | {
"ESOL (logS)": -10.116639600000003,
"LogP": 4.805900000000004,
"Molecular Weight": 386.9230000000001,
"QED": 0.5478409427392646
} | C22H27ClN2O2 | ['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', '[6*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1cc(N)c(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[6*]C(=O)CC[8*]', '[16*]c1cc(N)c(Cl)cc1[16*]', ['6', '16']], ['[6*]C(=O)CC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1cc(=O)n2c(c1C(=O)NC(C)c1ccco1)CCN(C(=O)c1cccc(C)c1C)CC2 | {
"ESOL (logS)": -8.003342000000004,
"LogP": 3.2562400000000027,
"Molecular Weight": 463.5340000000004,
"QED": 0.6269647235089295
} | C26H29N3O5 | ['[3*]OC', '[5*]N1CCc2c([16*])c([16*])cc(=O)n2CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[14*]c1ccco1', '[1*]C([6*])=O', '[16*]c1cccc(C)c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2c([16*])c([16*])cc(=O)n2CC1', ['1', '5']], ['[3*]OC', '[5*]N1CCc2c([16*])c([16*])cc(=O)n2CC1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCc2c([16*])c([16*])cc(=O)n2CC1', ['6', '16']], ['[1*]C([6*])=O', '[1... |
COc1ccc2c(c1)OC[C@H]1[C@@H]2C2=C(OC1(C)C)C1=C(C(=O)C2=O)[C@H]2c3ccc(OC)cc3OC[C@H]2C(C)(C)O1 | {
"ESOL (logS)": -7.234100000000005,
"LogP": 4.866000000000005,
"Molecular Weight": 544.6000000000004,
"QED": 0.39110281129768415
} | C32H32O8 | ['[3*]OC', '[16*]c1ccc2c(c1)OC[C@H]1[C@@H]2C2=C(OC1(C)C)C1=C(C(=O)C2=O)[C@H]2c3ccc([16*])cc3OC[C@H]2C(C)(C)O1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc2c(c1)OC[C@H]1[C@@H]2C2=C(OC1(C)C)C1=C(C(=O)C2=O)[C@H]2c3ccc([16*])cc3OC[C@H]2C(C)(C)O1', ['3', '16']], ['[3*]OC', '[16*]c1ccc2c(c1)OC[C@H]1[C@@H]2C2=C(OC1(C)C)C1=C(C(=O)C2=O)[C@H]2c3ccc([16*])cc3OC[C@H]2C(C)(C)O1', ['3', '16']]] |
CCOc1ccccc1N1CCN(C(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(O)nc4c3)cc2)CC1 | {
"ESOL (logS)": -9.7550658,
"LogP": 3.4304000000000014,
"Molecular Weight": 521.599,
"QED": 0.3399477911337796
} | C26H27N5O5S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2[nH]c(O)nc2c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2[nH]c(O)nc2c1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[... |
CCOCc1cn(-c2cc(Cl)cc(Cl)c2)nn1 | {
"ESOL (logS)": -6.182915,
"LogP": 3.1106000000000016,
"Molecular Weight": 272.135,
"QED": 0.8580811777131393
} | C11H11Cl2N3O | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[9*]n1cc([14*])nn1', '[16*]c1cc(Cl)cc(Cl)c1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[16*]c1cc(Cl)cc(Cl)c1', ['9', '16']]] |
CC(C)c1nccc(-c2nccn2CCc2cnc[nH]2)n1 | {
"ESOL (logS)": -6.4250352,
"LogP": 2.4292999999999996,
"Molecular Weight": 282.35099999999994,
"QED": 0.7797599447163622
} | C15H18N6 | ['[8*]C(C)C', '[14*]c1ccnc([14*])n1', '[9*]n1ccnc1[14*]', '[8*]CC[8*]', '[14*]c1cnc[nH]1'] | [['[8*]CC[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C(C)C', '[14*]c1ccnc([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[14*]c1cnc[nH]1', ['8', '14']], ['[14*]c1ccnc([14*])n1', '[9*]n1ccnc1[14*]', ['14', '14']]] |
CC(C)C(C(=O)NO)C(=O)NCC(=O)O | {
"ESOL (logS)": -3.712719800000001,
"LogP": -1.0351999999999983,
"Molecular Weight": 218.20899999999997,
"QED": 0.2671920918491279
} | C8H14N2O5 | ['[1*]C(=O)C(C(=O)NO)C(C)C', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C(=O)C(C(=O)NO)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']]] |
CC(=O)NC(C(=O)NCCc1ccc(F)cc1)C(C)C | {
"ESOL (logS)": -6.790539599999999,
"LogP": 1.6450999999999996,
"Molecular Weight": 280.343,
"QED": 0.8320896450100648
} | C15H21FN2O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
O=C(N[C@H]1C2CCC(O2)[C@@H]1C(=O)O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1 | {
"ESOL (logS)": -7.143480800000001,
"LogP": 1.8932999999999993,
"Molecular Weight": 463.33900000000017,
"QED": 0.6899474803329951
} | C18H20Cl2N2O6S | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1C2CCC(O2)[C@@H]1[15*]', '[6*]C(=O)O', '[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1cc(Cl)cc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC[C@H]1[13*]', '[12*]S(=O)(=O)c1cc(Cl)cc(Cl)c1', ['5', '12']], ['[5*]N[5*]', '[15*][C@H]1C2CCC(O2)[C@@H]1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']], ['[6*]C(=O)O', '[15*][C@H]1C2CCC(O2)[C@@H]1[15*]', ['6', '15']]] |
COC(=O)c1cc(C#N)[nH]c1-c1cc(Br)cs1 | {
"ESOL (logS)": -4.9124994000000015,
"LogP": 3.1639800000000013,
"Molecular Weight": 311.15999999999997,
"QED": 0.8663904892283093
} | C11H7BrN2O2S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1[nH]c(C#N)cc1[16*]', '[14*]c1cc(Br)cs1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1[nH]c(C#N)cc1[16*]', ['6', '16']], ['[14*]c1[nH]c(C#N)cc1[16*]', '[14*]c1cc(Br)cs1', ['14', '14']]] |
N#CCOc1ccc(NC(=O)C2CC2(Cl)Cl)cc1 | {
"ESOL (logS)": -6.0182124,
"LogP": 2.72128,
"Molecular Weight": 285.13,
"QED": 0.8650628847255839
} | C12H10Cl2N2O2 | ['[4*]CC#N', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC1(Cl)Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC1(Cl)Cl', ['6', '15']]] |
CCN(Cc1cccs1)c1cccc(F)c1C(C)O | {
"ESOL (logS)": -7.507366000000003,
"LogP": 3.9670000000000036,
"Molecular Weight": 279.38,
"QED": 0.8949657569133946
} | C15H18FNOS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[16*]c1cccc(F)c1[16*]', '[8*]C(C)O'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1cccc(F)c1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[8*]C(C)O', '[16*]c1cccc(F)c1[16*]', ['8', '16']]] |
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -12.169968000000003,
"LogP": 2.7981000000000007,
"Molecular Weight": 508.57500000000033,
"QED": 0.19920496204393
} | C27H32N4O6 | ['[1*]C(=O)[C@@H](CC(=O)NO)CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)[C@@H](CC(=O)NO)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OC... |
Cc1sc(=O)n(CC(=O)Nc2ccccc2C(=O)N(C)C)c1C | {
"ESOL (logS)": -5.647458800000001,
"LogP": 1.86714,
"Molecular Weight": 333.4130000000001,
"QED": 0.9282930260100234
} | C16H19N3O3S | ['[9*]n1c(C)c(C)sc1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1c(C)c(C)sc1=O', ['8', '9']]] |
Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC#N)CC1 | {
"ESOL (logS)": -11.877951400000004,
"LogP": 4.328620000000004,
"Molecular Weight": 502.08400000000034,
"QED": 0.5164216806533853
} | C25H32ClN5O2S | ['[16*]c1c(C)cc(Cl)nc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[C@H]([4*])C', '[5*]N1CCC([15*])CC1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccsc1', '[1*]C(=O)CC#N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC#N', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC[C@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[C@H]([4*])C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=... |
CCOc1cc(NC(=O)c2ccc(NC(C)=O)cc2)ccc1OC | {
"ESOL (logS)": -8.0017796,
"LogP": 3.3046000000000015,
"Molecular Weight": 328.36800000000005,
"QED": 0.8527809270283089
} | C18H20N2O4 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(C)=O', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1c... |
CCn1cc(S(=O)(=O)N2CCN(c3ccccc3C)CC2)cn1 | {
"ESOL (logS)": -5.6286206,
"LogP": 1.7223199999999999,
"Molecular Weight": 334.4450000000001,
"QED": 0.8542149207243256
} | C16H22N4O2S | ['[8*]CC', '[9*]n1cc(S([12*])(=O)=O)cn1', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1C'] | [['[5*]N1CCN([5*])CC1', '[9*]n1cc(S([12*])(=O)=O)cn1', ['5', '12']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1C', ['5', '16']], ['[8*]CC', '[9*]n1cc(S([12*])(=O)=O)cn1', ['8', '9']]] |
O=C(OCC(F)(F)F)c1cccc(S(=O)(=O)N2CCCC2)c1 | {
"ESOL (logS)": -6.007203800000001,
"LogP": 2.1902,
"Molecular Weight": 337.3190000000002,
"QED": 0.7902999823600838
} | C13H14F3NO4S | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]CC(F)(F)F', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC(F)(F)F', ['3', '4']], ['[5*]N1CCCC1', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CC3)CC2)cc1Cl | {
"ESOL (logS)": -7.8721262,
"LogP": 2.418,
"Molecular Weight": 386.9010000000002,
"QED": 0.8141491306774903
} | C17H23ClN2O4S | ['[4*]CC', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccc([16*])c(Cl)c1', ['5', '12']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CC(=O)c1cccc(S(=O)(=O)Nc2ccc(F)cc2)c1 | {
"ESOL (logS)": -6.136910800000001,
"LogP": 2.8291000000000013,
"Molecular Weight": 293.31899999999996,
"QED": 0.8816203049646401
} | C14H12FNO3S | ['[6*]C(C)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc([16*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[6*]C(C)=O', '[12*]S(=O)(=O)c1cccc([16*])c1', ['6', '16']]] |
CCc1nnc(NC(=O)Cc2nc(-c3cccs3)oc2C)s1 | {
"ESOL (logS)": -7.168611800000001,
"LogP": 3.3066200000000014,
"Molecular Weight": 334.42600000000004,
"QED": 0.7740018841345343
} | C14H14N4O2S2 | ['[8*]CC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1nc([14*])c(C)o1', '[14*]c1cccs1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[14*]c1cccs1', ['14', '14']]] |
CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc(F)c2)N2CCc3ccccc32)cc1 | {
"ESOL (logS)": -9.918867200000003,
"LogP": 3.974000000000003,
"Molecular Weight": 439.55600000000015,
"QED": 0.6052609119592952
} | C24H26FN3O2S | ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', '[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(F)c1', '[5*]N1CCc2ccccc21'] | [['[4*]C[C@H]([4*])[8*]', '[5*]N1CCc2ccccc21', ['4', '5']], ['[4*]C[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(F)c1', ['5', '12']], ['[5*]N(C)C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[C@H]([4*])[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CN1CC2CN(Cc3cn(C)c4ccccc34)CCN2C1=O | {
"ESOL (logS)": -4.0618549999999995,
"LogP": 1.7298999999999993,
"Molecular Weight": 298.39000000000004,
"QED": 0.845471990293952
} | C17H22N4O | ['[5*]N1CCN2C(=O)N(C)CC2C1', '[4*]C[8*]', '[16*]c1cn(C)c2ccccc12'] | [['[4*]C[8*]', '[5*]N1CCN2C(=O)N(C)CC2C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1cn(C)c2ccccc12', ['8', '16']]] |
Cc1noc2ncc(NC(=O)CCO[C@@H](C)CC(C)C)cc12 | {
"ESOL (logS)": -8.603286200000001,
"LogP": 3.311020000000002,
"Molecular Weight": 305.37800000000004,
"QED": 0.8488102972646597
} | C16H23N3O3 | ['[16*]c1cnc2onc(C)c2c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[3*]O[3*]', '[4*][C@@H](C)CC(C)C'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*][C@@H](C)CC(C)C', ['3', '4']], ['[5*]N[5*]', '[16*]c1cnc2onc(C)c2c1', ['5', '16']]] |
N=C(N)Nc1ccc(C(=O)Nc2ccccc2)cc1 | {
"ESOL (logS)": -4.654506700000001,
"LogP": 2.24427,
"Molecular Weight": 254.29300000000003,
"QED": 0.4998151805653463
} | C14H14N4O | ['[5*]NC(=N)N', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]NC(=N)N', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1oc(-c2cc(F)ccc2F)nc1CN1CCC(C(=O)N2CCOCC2)CC1 | {
"ESOL (logS)": -6.873141600000003,
"LogP": 2.9990200000000016,
"Molecular Weight": 405.4450000000003,
"QED": 0.7828121997425475
} | C21H25F2N3O3 | ['[14*]c1nc([14*])c(C)o1', '[16*]c1cc(F)ccc1F', '[4*]C[8*]', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nc([14*])c(C)o1', ['8', '14']], ['[14*]c1nc([14*])c(C)o1', '[16*]c1cc(F)ccc1F', ['14', '16']]] |
CCN[C@@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21 | {
"ESOL (logS)": -3.5974214000000004,
"LogP": 0.22350000000000037,
"Molecular Weight": 310.4220000000001,
"QED": 0.8305813071358275
} | C9H14N2O4S3 | ['[4*]CC', '[5*]N[C@@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21'] | [['[4*]CC', '[5*]N[C@@H]1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21', ['4', '5']]] |
COCCN1CC2CN(Cc3ccncc3F)CCN2C1=O | {
"ESOL (logS)": -5.6848204,
"LogP": 0.7888999999999999,
"Molecular Weight": 308.357,
"QED": 0.8068109536379924
} | C15H21FN4O2 | ['[3*]OC', '[4*]CC[8*]', '[5*]N1CCN2C(=O)N([10*])CC2C1', '[4*]C[8*]', '[16*]c1ccncc1F'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN2C(=O)N([10*])CC2C1', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCN2C(=O)N([10*])CC2C1', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccncc1F', ['8', '16']]] |
O=C(NN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -4.390761199999999,
"LogP": 1.3386999999999998,
"Molecular Weight": 303.771,
"QED": 0.8830268496994789
} | C11H14ClN3O3S | ['[1*]C(=O)NN1CCCC1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C(=O)NN1CCCC1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']]] |
CC(C)c1nnc(NC(=O)c2cccc(Cl)c2N)s1 | {
"ESOL (logS)": -5.4221766,
"LogP": 3.149400000000001,
"Molecular Weight": 296.783,
"QED": 0.8526076737779221
} | C12H13ClN4OS | ['[8*]C(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1N', ['6', '16']], ['[8*]C(C)C', '[14*]c1nnc([14*])s1', ['8', '14']]] |
CC1CCc2onc(C(=O)Nc3ccc4c(c3)OCCO4)c2C1 | {
"ESOL (logS)": -4.651341200000001,
"LogP": 2.8229000000000006,
"Molecular Weight": 314.3410000000002,
"QED": 0.9224200753307393
} | C17H18N2O4 | ['[14*]c1noc2c1CC(C)CC2', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc2c1CC(C)CC2', ['6', '14']]] |
CC1(C)OC[C@@H](COc2nc(N3CCCCC3)c3nc(OC[C@@H]4COC(C)(C)O4)nc(N4CCCCC4)c3n2)O1 | {
"ESOL (logS)": -10.612246000000003,
"LogP": 3.461000000000002,
"Molecular Weight": 558.6800000000003,
"QED": 0.4726896231697254
} | C28H42N6O6 | ['[13*][C@@H]1COC(C)(C)O1', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1nc([14*])c2nc([14*])nc([14*])c2n1', '[5*]N1CCCCC1', '[3*]O[3*]', '[4*]C[8*]', '[13*][C@@H]1COC(C)(C)O1', '[5*]N1CCCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc([14*])c2nc([14*])nc([14*])c2n1', ['3', '14']], ['[3*]O[3*]', '[14*]c1nc([14*])c2nc([14*])nc([14*])c2n1', ['3', '14']], ['[5*]N1CCCCC1', '[14*]c1nc([14*])c2nc([14*])nc([14*])c2n1', ['5', '14']], ['[5*]N1CCCCC1', '[1... |
CCCC(C)C(=O)N1CCC(C(O)c2ccccc2)CC1 | {
"ESOL (logS)": -7.275121800000003,
"LogP": 3.394800000000002,
"Molecular Weight": 289.4190000000001,
"QED": 0.902283110742146
} | C18H27NO2 | ['[1*]C(=O)C(C)CCC', '[5*]N1CCC([15*])CC1', '[8*]C([8*])O', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)CCC', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[8*]C([8*])O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[8*]C([8*])O', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1ccc(CNC(=O)c2ccc(OC)c(S(=O)(=O)NC3CCCC3)c2)cc1 | {
"ESOL (logS)": -9.659056000000003,
"LogP": 2.6327000000000007,
"Molecular Weight": 446.5250000000002,
"QED": 0.6033448565546531
} | C22H26N2O6S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])ccc1[16*]', '[3*]OC', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[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']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[1... |
Cc1ccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)cc1 | {
"ESOL (logS)": -7.459037600000002,
"LogP": 2.716820000000001,
"Molecular Weight": 430.5550000000001,
"QED": 0.6719115960766793
} | C20H22N4O3S2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cccc2nsnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC([15*])C1', '[12*]S(=O)(=O)c1cccc2nsnc12', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nonc23)CC1 | {
"ESOL (logS)": -7.847697000000003,
"LogP": 3.934400000000003,
"Molecular Weight": 488.8750000000002,
"QED": 0.5961619480663347
} | C19H16ClF3N4O4S | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccc2nonc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cccc2nonc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]C(F)(F)F', '[16*]c1ccc(Cl)c([16*])c1', ['8', '16']]] |
Cc1cc(CN(C)C(=O)c2ccc(N3CCCCC3=O)cc2)no1 | {
"ESOL (logS)": -6.3122164000000005,
"LogP": 2.772120000000001,
"Molecular Weight": 327.384,
"QED": 0.8658559877386461
} | C18H21N3O3 | ['[14*]c1cc(C)on1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[10*]N1CCCCC1=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc(C)on1', ['8', '14']], ['[10*]N1CCCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CN(C(=O)c1c[nH]c2ncccc12)C1CCC(c2ccccc2)CC1 | {
"ESOL (logS)": -6.676916000000003,
"LogP": 4.3613000000000035,
"Molecular Weight": 333.4350000000001,
"QED": 0.7739342916965921
} | C21H23N3O | ['[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1c[nH]c2ncccc12', '[15*]C1CCC([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2ncccc12', ['6', '16']], ['[15*]C1CCC([15*])CC1', '[16*]c1ccccc1', ['15', '16']]] |
CNC(=O)NCC(=O)NCC1(c2cccc(OC)c2)CCCC1 | {
"ESOL (logS)": -6.8421970000000005,
"LogP": 1.5522000000000005,
"Molecular Weight": 319.40500000000014,
"QED": 0.7441797864953669
} | C17H25N3O3 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CCCC1', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1([15*])CCCC1', ['8', '15']], ['[1... |
O=C(CCCNC(=O)c1cccc(C(=O)NCCCC(=O)NCC[C@@H](NS(=O)(=O)c2ccc(-c3ccccc3)cc2)C(=O)NO)c1)NCC[C@@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)NO | {
"ESOL (logS)": -25.560321600000005,
"LogP": 2.7582000000000066,
"Molecular Weight": 999.1380000000003,
"QED": 0.021742597270721035
} | C48H54N8O12S2 | ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[4*]CC[C@@H]([4*])C(=O)NO', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]CC[C@@H]([4*])C(=O)NO', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[... | [['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[C@@H]([4*])C(=O)NO', '[5*]N[5*]', ... |
NC(=O)c1ccc(NC(=O)C2CCN(c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -6.138633200000001,
"LogP": 2.640600000000001,
"Molecular Weight": 323.3960000000001,
"QED": 0.9080193074380835
} | C19H21N3O2 | ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCC([15*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CN1CCC(COCc2cc(C(F)(F)F)cc(N3CCCC3)n2)(c2ccccc2)CC1 | {
"ESOL (logS)": -9.778715600000005,
"LogP": 4.880800000000005,
"Molecular Weight": 433.51800000000026,
"QED": 0.6492653619857388
} | C24H30F3N3O | ['[15*]C1([15*])CCN(C)CC1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([16*])cc([14*])n1', '[8*]C(F)(F)F', '[5*]N1CCCC1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCCC1', '[14*]c1cc([16*])cc([14*])n1', ['5', '14']], ['[4*]C[8*]', '[14*]c1cc([16*])cc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[15*]C1([15*])CCN(C)CC1', ['8', '15']], ['[8*]C(F)(F)F', '[14*]c1cc([16*])cc([14*])n1', ['8', '16']], ['... |
Cc1ncc2c(n1)CCCC2NC(=O)c1cccnc1 | {
"ESOL (logS)": -3.9056586,
"LogP": 1.9874199999999997,
"Molecular Weight": 268.32,
"QED": 0.9040411372609906
} | C15H16N4O | ['[5*]NC1CCCc2nc(C)ncc21', '[1*]C([6*])=O', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]NC1CCCc2nc(C)ncc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccnc1', ['6', '16']]] |
Cc1cnc(C(=O)N(C(C)C)C2CCOCC2)cn1 | {
"ESOL (logS)": -4.5719248,
"LogP": 1.81462,
"Molecular Weight": 263.34099999999995,
"QED": 0.8343328839278182
} | C14H21N3O2 | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C(C)C', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCOCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']]] |
CN(c1cccc(Cl)c1)c1n[nH]c2cccnc12 | {
"ESOL (logS)": -4.788910400000001,
"LogP": 3.379200000000001,
"Molecular Weight": 258.71200000000005,
"QED": 0.766418086176691
} | C13H11ClN4 | ['[5*]N([5*])C', '[16*]c1cccc(Cl)c1', '[14*]c1n[nH]c2cccnc12'] | [['[5*]N([5*])C', '[14*]c1n[nH]c2cccnc12', ['5', '14']], ['[5*]N([5*])C', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
Cc1n[nH]c(C)c1NC(=O)c1cccc(OCC(C)C)c1 | {
"ESOL (logS)": -7.079243800000001,
"LogP": 3.313640000000002,
"Molecular Weight": 287.363,
"QED": 0.8861815861722699
} | C16H21N3O2 | ['[16*]c1c(C)n[nH]c1C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1c(C)n[nH]c1C', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']]] |
CC(C)(C)c1ccccc1Oc1ncccc1Nc1nnc(-c2ccccn2)s1 | {
"ESOL (logS)": -9.185723200000004,
"LogP": 5.8285000000000045,
"Molecular Weight": 403.5110000000001,
"QED": 0.4519752329186978
} | C22H21N5OS | ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[14*]c1ccccn1'] | [['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1nnc([14*])s1', '[14*]c1ccccn1', ['14', '14']]] |
CCOc1cccc(-c2cc(N3CCN(CCO)CC3)n3nccc3n2)c1 | {
"ESOL (logS)": -7.2330676,
"LogP": 1.9092999999999993,
"Molecular Weight": 367.4530000000001,
"QED": 0.7179602633985328
} | C20H25N5O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[14*]c1cc([14*])n2nccc2n1', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc([14*])n2nccc2n1', ['5', '14']], ['[14*]c1cc([14*])n2nccc2n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
NC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCCO2 | {
"ESOL (logS)": -5.598944000000001,
"LogP": 1.7476,
"Molecular Weight": 348.38000000000017,
"QED": 0.8750038145739174
} | C16H16N2O5S | ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCCO2'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCCO2', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
CC1(C)CC[C@@]2(CC[C@H]3[C@@H]4CCc5cc(OP(=O)(O)O)ccc5[C@H]4CC[C@@]32C)OC1=O | {
"ESOL (logS)": -6.927881200000003,
"LogP": 5.116200000000005,
"Molecular Weight": 448.4960000000002,
"QED": 0.4821041401301065
} | C24H33O6P | ['[16*]c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(C)(C)C(=O)O1', '[3*]OP(=O)(O)O'] | [['[3*]OP(=O)(O)O', '[16*]c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(C)(C)C(=O)O1', ['3', '16']]] |
CC(=O)Nc1cccc(Cn2cnc(C#N)c2C#N)c1 | {
"ESOL (logS)": -4.3376019999999995,
"LogP": 1.6331599999999997,
"Molecular Weight": 265.27599999999995,
"QED": 0.9120124327801687
} | C14H11N5O | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1cnc(C#N)c1C#N'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cnc(C#N)c1C#N', ['8', '9']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
Cc1cccc2c(=O)c(NC(=O)N3CCN(C)CC3)c[nH]c12 | {
"ESOL (logS)": -3.130211,
"LogP": 1.6158199999999998,
"Molecular Weight": 300.362,
"QED": 0.8406128632923082
} | C16H20N4O2 | ['[16*]c1c[nH]c2c(C)cccc2c1=O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN(C)CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN(C)CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1c[nH]c2c(C)cccc2c1=O', ['5', '16']]] |
Nc1ccc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c2ccccc12 | {
"ESOL (logS)": -5.672275400000002,
"LogP": 5.272100000000003,
"Molecular Weight": 328.20200000000006,
"QED": 0.4675806036233112
} | C17H11Cl2N3 | ['[16*]c1ccc(N)c2ccccc12', '[14*]c1nc2cc(Cl)c(Cl)cc2[nH]1'] | [['[14*]c1nc2cc(Cl)c(Cl)cc2[nH]1', '[16*]c1ccc(N)c2ccccc12', ['14', '16']]] |
O=C(Cn1nc2ccc(Sc3cccc(F)c3)nn2c1=O)Nc1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -8.3036232,
"LogP": 3.8388000000000018,
"Molecular Weight": 463.41600000000005,
"QED": 0.4551795364264734
} | C20H13F4N5O2S | ['[1*]C(=O)C[8*]', '[9*]n1nc2ccc([14*])nn2c1=O', '[11*]S[11*]', '[16*]c1cccc(F)c1', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[9*]n1nc2ccc([14*])nn2c1=O', ['8', '9']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[11*]S[11*]', '[9*]n1nc2ccc([14*])nn2c1=O', ['11', '14']], ['[11*]S[11*]', '[16*]c1cccc(F)c1', ['11', '... |
CCCn1c(N)c(C(=O)CSc2nnc(Cc3cccs3)n2C2CC2)c(=O)[nH]c1=O | {
"ESOL (logS)": -9.788634600000002,
"LogP": 2.0825,
"Molecular Weight": 446.55800000000016,
"QED": 0.3802313936727948
} | C19H22N6O3S2 | ['[8*]CCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', '[4*]CC([6*])=O', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[8*]C[8*]', '[14*]c1cccs1', '[15*]C1CC1'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['6', '16']], ['[8*]CCC', '[9*]n1c(N)c([16*])c(=O)[nH]c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[15*]C1CC1', ['... |
CC(C)(C)OC(=O)N1CCC[C@H]1COCCCCCC/C=C/c1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -15.528746400000006,
"LogP": 7.733400000000009,
"Molecular Weight": 463.66200000000015,
"QED": 0.3200064559527627
} | C30H41NO3 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC[C@H]1[13*]', '[4*]C[8*]', '[3*]O[3*]', '[4*]CCCCCCC=[7*]', '[7*]=Cc1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCCCC=[7*]', ['3', '4']], ['[4*]CCCCCCC=[7*]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']], ['[4*]C[8*]', '[5*]N1CCC[C@H]1[... |
CCN(C[C@H]1CCOC1)C(=O)c1cc(-c2cccs2)nc2onc(C)c12 | {
"ESOL (logS)": -7.814806000000003,
"LogP": 3.758320000000003,
"Molecular Weight": 371.4620000000001,
"QED": 0.683012449280491
} | C19H21N3O3S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[15*][C@H]1CCOC1', '[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)noc2n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)noc2n1', ['6', '16']], ['[4*]C[8*]', '[15*][C@H]1CCOC1', ['8', '15']], ['[14*]c1cc([16*])c2c(C)noc2n1', '[14*]c1cccs1', ['14', '14']]] |
CN(CCc1ccncc1)Cc1cnc2cnccn12 | {
"ESOL (logS)": -6.0007272,
"LogP": 1.7988,
"Molecular Weight": 267.336,
"QED": 0.7069256035971339
} | C15H17N5 | ['[5*]N([5*])C', '[4*]CC[8*]', '[16*]c1ccncc1', '[4*]C[8*]', '[14*]c1cnc2cnccn12'] | [['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc2cnccn12', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccncc1', ['8', '16']]] |
CCN(CC)S(=O)(=O)N1CCN(c2ncccn2)CC1 | {
"ESOL (logS)": -5.182956000000001,
"LogP": 0.18520000000000048,
"Molecular Weight": 299.4000000000001,
"QED": 0.7758517996108828
} | C12H21N5O2S | ['[4*]CC', '[5*]N1CCN(S(=O)(=O)N([5*])[5*])CC1', '[4*]CC', '[14*]c1ncccn1'] | [['[4*]CC', '[5*]N1CCN(S(=O)(=O)N([5*])[5*])CC1', ['4', '5']], ['[4*]CC', '[5*]N1CCN(S(=O)(=O)N([5*])[5*])CC1', ['4', '5']], ['[5*]N1CCN(S(=O)(=O)N([5*])[5*])CC1', '[14*]c1ncccn1', ['5', '14']]] |
COC(=O)c1ccc(C)c(NCc2ccsc2)c1 | {
"ESOL (logS)": -6.267133800000001,
"LogP": 3.4552200000000015,
"Molecular Weight": 261.346,
"QED": 0.8565695433055635
} | C14H15NO2S | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
Cc1c(CCC(=O)Nc2c(C(=O)N(C)C)nn(C)c2C)cnn1C | {
"ESOL (logS)": -5.7963598,
"LogP": 1.0435399999999992,
"Molecular Weight": 332.4080000000001,
"QED": 0.8865164019131998
} | C16H24N6O2 | ['[16*]c1cnn(C)c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[14*]c1nn(C)c(C)c1[16*]', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[5*]N[5*]', '[14*]c1nn(C)c(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nn(C)c(C)c1[16*]', ['6', '14']], ['[1*]C(=O)CC[8*]', '[16*]c1cnn(C)c1C', ['8', '16']]] |
Cn1c(N2CCC(O)CC2)nc2ccsc2c1=O | {
"ESOL (logS)": -2.3654386,
"LogP": 0.9560999999999997,
"Molecular Weight": 265.338,
"QED": 0.8340049851617982
} | C12H15N3O2S | ['[14*]c1nc2ccsc2c(=O)n1C', '[5*]N1CCC(O)CC1'] | [['[5*]N1CCC(O)CC1', '[14*]c1nc2ccsc2c(=O)n1C', ['5', '14']]] |
CCNc1cc(N2CC(n3c(=O)[nH]c4ccccc43)C2)nnc1Cl | {
"ESOL (logS)": -5.8374402,
"LogP": 2.2661,
"Molecular Weight": 344.80600000000004,
"QED": 0.7586958360444166
} | C16H17ClN6O | ['[4*]CC', '[5*]N[5*]', '[14*]c1cc([16*])c(Cl)nn1', '[5*]N1CC([15*])C1', '[9*]n1c(=O)[nH]c2ccccc21'] | [['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CC([15*])C1', '[14*]c1cc([16*])c(Cl)nn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc([16*])c(Cl)nn1', ['5', '16']], ['[9*]n1c(=O)[nH]c2ccccc21', '[5*]N1CC([15*])C1', ['9', '15']]] |
CC(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1 | {
"ESOL (logS)": -4.123434,
"LogP": 2.4972000000000003,
"Molecular Weight": 262.28999999999996,
"QED": 0.9029084506893397
} | C12H10N2O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[14*]c1csc([14*])n1', '[16*]c1ccc2c(c1)OCO2', ['14', '16']]] |
C/C(=C\C(=O)C/C(C)=C/Cc1cc(O)cc(C)c1O)CC/C=C(\C)Cc1cc(C)co1 | {
"ESOL (logS)": -13.666721200000007,
"LogP": 6.671140000000007,
"Molecular Weight": 422.5650000000003,
"QED": 0.25472058438835177
} | C27H34O4 | ['[7*]=CCCC(=[7*])C', '[7*]=CC(=O)CC(=[7*])C', '[7*]=CC[8*]', '[16*]c1cc(O)cc(C)c1O', '[7*]=C(C)C[8*]', '[14*]c1cc(C)co1'] | [['[7*]=CCCC(=[7*])C', '[7*]=CC(=O)CC(=[7*])C', ['7', '7']], ['[7*]=CC(=O)CC(=[7*])C', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CCCC(=[7*])C', '[7*]=C(C)C[8*]', ['7', '7']], ['[7*]=C(C)C[8*]', '[14*]c1cc(C)co1', ['8', '14']], ['[7*]=CC[8*]', '[16*]c1cc(O)cc(C)c1O', ['8', '16']]] |
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