smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCc1nnc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)o1 | {
"ESOL (logS)": -7.178176400000002,
"LogP": 4.297500000000003,
"Molecular Weight": 333.34700000000004,
"QED": 0.6020598949648696
} | C19H15N3O3 | ['[8*]CC', '[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2o1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc2ccccc2o1', ['6', '14']], ['[8*]CC', '[14*]c1nnc([14*])o1', ['8', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COC(=O)C(CC(C)C)N(Cc1cc(OC)cc(OC)c1)S(=O)(=O)c1ccccc1Br | {
"ESOL (logS)": -12.707802600000004,
"LogP": 4.244900000000004,
"Molecular Weight": 514.4380000000001,
"QED": 0.441424554002877
} | C22H28BrNO6S | ['[3*]OC', '[1*]C(=O)C([4*])CC(C)C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC', '[12*]S(=O)(=O)c1ccccc1Br'] | [['[1*]C(=O)C([4*])CC(C)C', '[3*]OC', ['1', '3']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[1*]C(=O)C([4*])CC(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccccc1Br', ['5'... |
COCC(=O)N1CCO[C@@H]2[C@@H]1CC[C@H]2OCc1cccnc1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -6.7152498000000005,
"LogP": 1.6362999999999994,
"Molecular Weight": 420.384,
"QED": 0.7733018854588465
} | C18H23F3N2O6 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCO[C@H]2[C@H]([15*])CC[C@@H]21', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccnc1', 'O=C(O)C(F)(F)F'] | [['[1*]C(=O)C[4*]', '[5*]N1CCO[C@H]2[C@H]([15*])CC[C@@H]21', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCO[C@H]2[C@H]([15*])CC[C@@H]21', ['3', '15']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
O=C(NCc1csc(CCc2ccccc2)n1)c1ccc[nH]1 | {
"ESOL (logS)": -7.888174,
"LogP": 3.186400000000001,
"Molecular Weight": 311.41,
"QED": 0.7343207142671471
} | C17H17N3OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[8*]CC[8*]', '[16*]c1ccccc1', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C=CCCC(=O)NCC#CCOc1ccc2c(c1)OCO2 | {
"ESOL (logS)": -6.91569,
"LogP": 1.8799,
"Molecular Weight": 287.31500000000005,
"QED": 0.6409197561120782
} | C16H17NO4 | ['[1*]C(=O)CCC=C', '[5*]N[5*]', '[4*]CC#CC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2'] | [['[1*]C(=O)CCC=C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)OCO2', ['3', '16']], ['[4*]CC#CC[4*]', '[5*]N[5*]', ['4', '5']]] |
CN1CCN(C(=O)c2csnn2)CC(Cc2ccccn2)C1=O | {
"ESOL (logS)": -4.1635922,
"LogP": 0.7061999999999999,
"Molecular Weight": 331.401,
"QED": 0.8273327919619035
} | C15H17N5O2S | ['[5*]N1CCN(C)C(=O)C([15*])C1', '[1*]C([6*])=O', '[14*]c1csnn1', '[8*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]N1CCN(C)C(=O)C([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1csnn1', ['6', '14']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[8*]C[8*]', '[5*]N1CCN(C)C(=O)C([15*])C1', ['8', '15']]] |
COC(=O)CNC(c1ccccc1)c1cc(C)ccc1NC(=O)CNC(=O)OCc1ccccc1 | {
"ESOL (logS)": -11.932888600000002,
"LogP": 3.711920000000002,
"Molecular Weight": 475.54500000000024,
"QED": 0.3862172497665258
} | C27H29N3O5 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[... |
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CS[C@H]12)c1nc(N)sc1Cl)C(=O)O | {
"ESOL (logS)": -13.3145436,
"LogP": 0.47170000000000273,
"Molecular Weight": 786.6729999999998,
"QED": 0.053166842487988336
} | C30H33Cl2N7O10S2 | ['[4*]C(C)(C)C(=O)O', '[1*]C(=O)/C(=N\\O[3*])c1nc(N)sc1Cl', '[5*]N[5*]', '[4*]CC1=C(C(=O)[O-])N2C(=O)[C@@H]([15*])[C@H]2SC1', '[5*][N+]1([5*])CCCC1', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(O)c(O)c1Cl'] | [['[1*]C(=O)/C(=N\\O[3*])c1nc(N)sc1Cl', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)/C(=N\\O[3*])c1nc(N)sc1Cl', '[4*]C(C)(C)C(=O)O', ['3', '4']], ['[4*]CC1=C(C(=O)[O-])N2C(=O)[C@@H]([15*])[C@H]2SC1', '[5*][N+]1([5*])CCCC1', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]1([5*])CCCC1', ['4', '... |
CC(C)n1ncc2cc(C(=O)N3CCCC3c3ccncc3)cnc21 | {
"ESOL (logS)": -5.941783200000001,
"LogP": 3.384500000000002,
"Molecular Weight": 335.411,
"QED": 0.7358650584012831
} | C19H21N5O | ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1ncc2cc([16*])cnc21', ['6', '16']], ['[8*]C(C)C', '[9*]n1ncc2cc([16*])cnc21', ['8', '9']], ['[5*]N1CCCC1[13*]', '[16*]c1ccncc1', ['13', '16']]] |
CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1 | {
"ESOL (logS)": -7.678015200000002,
"LogP": 3.5164000000000026,
"Molecular Weight": 363.336,
"QED": 0.763089425731024
} | C14H13F4N3O2S | ['[4*]C(C)C', '[5*]N([5*])[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[14*]c1nnc([14*])s1', '[8*]C(F)(F)F', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1nnc([14*])s1', ['3', '14']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[8*]C(F)(F)F', '[14*]c1nnc([14*])s1', ['8', '14']]] |
COC(=O)C1=C(C)NC(=O)NC1c1ccsc1 | {
"ESOL (logS)": -3.464099,
"LogP": 1.5489999999999997,
"Molecular Weight": 252.29500000000004,
"QED": 0.7846472917632714
} | C11H12N2O3S | ['[3*]OC', '[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C1=C(C)NC(=O)NC1[13*]', '[16*]c1ccsc1', ['13', '16']]] |
CCC(=O)Nc1ccc(OC)c(Nc2cc(-c3cnc(SC)[nH]3)ccn2)c1 | {
"ESOL (logS)": -9.5089664,
"LogP": 4.294300000000002,
"Molecular Weight": 383.47700000000003,
"QED": 0.5271358192897649
} | C19H21N5O2S | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[14*]c1cnc([14*])[nH]1', '[11*]SC'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[11*]SC', '[14*]c1cnc([14*])[nH]1', ['11', '14']]... |
[Br-].c1ccc(CC[n+]2cc3ccccc3c3ccccc32)cc1 | {
"ESOL (logS)": -5.2807092,
"LogP": 1.5272000000000008,
"Molecular Weight": 364.28600000000006,
"QED": 0.3835558808779914
} | C21H18BrN | ['[Br-]', '[16*]c1ccccc1', '[8*]CC[n+]1cc2ccccc2c2ccccc21'] | [['[8*]CC[n+]1cc2ccccc2c2ccccc21', '[16*]c1ccccc1', ['8', '16']]] |
CCn1ncc(-c2ccc3c(c2)OCCCO3)c(N)c1=O | {
"ESOL (logS)": -3.6938088,
"LogP": 1.6736999999999995,
"Molecular Weight": 287.31899999999996,
"QED": 0.9085990365958685
} | C15H17N3O3 | ['[8*]CC', '[9*]n1ncc([16*])c(N)c1=O', '[16*]c1ccc2c(c1)OCCCO2'] | [['[8*]CC', '[9*]n1ncc([16*])c(N)c1=O', ['8', '9']], ['[9*]n1ncc([16*])c(N)c1=O', '[16*]c1ccc2c(c1)OCCCO2', ['16', '16']]] |
COc1ccc(-c2cnc(C(=O)N(C)C)nc2-c2ccccc2O)cc1 | {
"ESOL (logS)": -6.602976000000002,
"LogP": 3.226600000000002,
"Molecular Weight": 349.39000000000004,
"QED": 0.7825635069245681
} | C20H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1ncc([16*])c([14*])n1', '[1*]C([6*])=O', '[5*]N(C)C', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[14*]c1ncc([16*])c([14*])n1', ['6', '14']], ['[14*]c1ncc([16*])c([14*])n1', '[16*]c1ccccc1O', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[14*]c1ncc([16*])c([14*])n1', ['16', '16']]] |
CCN1C(=O)C[C@@H](C(=O)Nc2cccc(Cl)c2)SC1=Nc1cccc(Cl)c1 | {
"ESOL (logS)": -8.221857400000001,
"LogP": 4.973600000000003,
"Molecular Weight": 422.3370000000001,
"QED": 0.7566935906497676
} | C19H17Cl2N3O2S | ['[8*]CC', '[10*]N1C(=O)C[C@@H]([13*])SC1=Nc1cccc(Cl)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1C(=O)C[C@@H]([13*])SC1=Nc1cccc(Cl)c1', ['6', '13']], ['[8*]CC', '[10*]N1C(=O)C[C@@H]([13*])SC1=Nc1cccc(Cl)c1', ['8', '10']]] |
COCc1nc2cc(-c3ccccc3Cl)sc2c(=O)[nH]1 | {
"ESOL (logS)": -5.806380800000001,
"LogP": 3.4514000000000022,
"Molecular Weight": 306.77400000000006,
"QED": 0.8060619342158097
} | C14H11ClN2O2S | ['[3*]OC', '[4*]C[8*]', '[14*]c1nc2cc([14*])sc2c(=O)[nH]1', '[16*]c1ccccc1Cl'] | [['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1nc2cc([14*])sc2c(=O)[nH]1', ['8', '14']], ['[14*]c1nc2cc([14*])sc2c(=O)[nH]1', '[16*]c1ccccc1Cl', ['14', '16']]] |
CC(NC(=O)Cn1nnc(-c2ccsc2)n1)c1ccccc1 | {
"ESOL (logS)": -6.456763200000001,
"LogP": 2.279,
"Molecular Weight": 313.386,
"QED": 0.7840963108722098
} | C15H15N5OS | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccsc1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nnc([14*])n1', '[16*]c1ccsc1', ['14', '16']]] |
O=C(COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)Nc1ccccc1 | {
"ESOL (logS)": -8.8037536,
"LogP": 3.4445000000000023,
"Molecular Weight": 443.5030000000001,
"QED": 0.5907086487139187
} | C26H25N3O4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccccc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[... |
COCCCNC(=O)CSc1nc2ccccc2nc1C | {
"ESOL (logS)": -7.8928012,
"LogP": 2.18302,
"Molecular Weight": 305.4030000000001,
"QED": 0.6272832194753045
} | C15H19N3O2S | ['[3*]OC', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2ccccc2nc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccccc2nc1C', ['11', '14']]] |
Cc1cc(OCCCc2c(C(=O)NS(=O)(=O)c3ccccc3)[nH]c3ccccc23)cc(C)c1Cl | {
"ESOL (logS)": -11.953616400000005,
"LogP": 5.568440000000005,
"Molecular Weight": 497.0160000000002,
"QED": 0.31207918648676247
} | C26H25ClN2O4S | ['[16*]c1cc(C)c(Cl)c(C)c1', '[3*]O[3*]', '[4*]CCC[8*]', '[14*]c1[nH]c2ccccc2c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(C)c(Cl)c(C)c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1[nH]c2ccccc2c1[16*]', ['6', '14']], ['[4*]CCC[8*]', '[14*]c1[nH]c2ccccc2c1[16*]', ['8', '16']]] |
O=C(CCCc1cn(C(=O)c2ccc(Cl)cc2)c2ccccc12)N1CCOCC1 | {
"ESOL (logS)": -8.447347200000003,
"LogP": 4.164700000000003,
"Molecular Weight": 410.9010000000003,
"QED": 0.6340779029841013
} | C23H23ClN2O3 | ['[1*]C(=O)CCC[8*]', '[6*]C(=O)n1cc([16*])c2ccccc21', '[16*]c1ccc(Cl)cc1', '[5*]N1CCOCC1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCOCC1', ['1', '5']], ['[6*]C(=O)n1cc([16*])c2ccccc21', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[1*]C(=O)CCC[8*]', '[6*]C(=O)n1cc([16*])c2ccccc21', ['8', '16']]] |
COc1cc2c(cc1OC)CN(Cc1cc(OC)c3oc(-c4ccccc4)cc3c1)CC2 | {
"ESOL (logS)": -10.193856200000004,
"LogP": 5.683900000000006,
"Molecular Weight": 429.5160000000002,
"QED": 0.39430337820620176
} | C27H27NO4 | ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', '[3*]OC', '[4*]C[8*]', '[14*]c1cc2cc([16*])cc([16*])c2o1', '[3*]OC', '[16*]c1ccccc1'] | [['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['3', '16']], ['[3*]OC', '[14*]c1cc2cc([16*])cc([16*])c2o1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCc2cc([16*])c([16*])cc2C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc2cc([16*])cc([16*])c2o1', ['8', '16']], ['[14*]c1... |
OCc1c(-c2ccco2)nc2sc(C3CC3)nn12 | {
"ESOL (logS)": -4.7430122,
"LogP": 2.4205000000000005,
"Molecular Weight": 261.3059999999999,
"QED": 0.7860806123319174
} | C12H11N3O2S | ['[8*]CO', '[14*]c1nn2c([14*])c([14*])nc2s1', '[14*]c1ccco1', '[15*]C1CC1'] | [['[8*]CO', '[14*]c1nn2c([14*])c([14*])nc2s1', ['8', '14']], ['[14*]c1nn2c([14*])c([14*])nc2s1', '[14*]c1ccco1', ['14', '14']], ['[14*]c1nn2c([14*])c([14*])nc2s1', '[15*]C1CC1', ['14', '15']]] |
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC=O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](O)C[C@]2(C)OC(C)=O | {
"ESOL (logS)": -5.412700200000003,
"LogP": -2.284399999999996,
"Molecular Weight": 476.4310000000002,
"QED": 0.1748649601501095
} | C20H28O13 | ['[3*]OC', '[1*]C(=O)C1=CO[C@@H]([13*])[C@H]2[C@@H]1[C@H](O)C[C@@]2([15*])C', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OC=O', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)C1=CO[C@@H]([13*])[C@H]2[C@@H]1[C@H](O)C[C@@]2([15*])C', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC=O', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=CO[C@@H]([13*])[C@H]2[C@@H]1[C@H](O)C[C@@]2([15*])C', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C1=CO[C@@H]([13*])[C@H]2[C@@H]... |
C[C@@H](OP(=O)(O)O)[C@H]1NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCCN2C1=O | {
"ESOL (logS)": -16.95872389999999,
"LogP": -3.7610900000000127,
"Molecular Weight": 1086.1629999999996,
"QED": 0.026199875719240723
} | C46H72N17O12P | ['[4*][C@@H]([8*])C', '[3*]OP(=O)(O)O', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC1=O', '[4*]CCC[8*]', '[5*]NC(=N)N', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]CCC(N)=O', '[4*]CCC[8*]', '[5*]NC(=N)N', '[8*]C[8*]', '[16*]c1ccc2ccccc2c1'] | [['[3*]OP(=O)(O)O', '[4*][C@@H]([8*])C', ['3', '4']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*]CCC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[4*][C@@H]([8*])C', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@@H]2CCCCN2C(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])NC(=O)... |
COc1ccc(Br)c(-c2nnn(CCC(N)=O)n2)c1 | {
"ESOL (logS)": -5.721712800000001,
"LogP": 0.9865999999999999,
"Molecular Weight": 326.15400000000005,
"QED": 0.8837044663755665
} | C11H12BrN5O2 | ['[3*]OC', '[16*]c1ccc(Br)c([16*])c1', '[9*]n1nnc([14*])n1', '[8*]CCC(N)=O'] | [['[3*]OC', '[16*]c1ccc(Br)c([16*])c1', ['3', '16']], ['[8*]CCC(N)=O', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc(Br)c([16*])c1', ['14', '16']]] |
CCC(CC)C(=O)N1CCC(NC(=O)c2ccccc2)CC1 | {
"ESOL (logS)": -7.008459600000002,
"LogP": 2.8436000000000012,
"Molecular Weight": 302.4180000000001,
"QED": 0.9089854614032995
} | C18H26N2O2 | ['[1*]C(=O)C(CC)CC', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)C(CC)CC', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CC(C)[n+]1ccc2c3ccccc3n3c(=O)ccc1c23.[I-] | {
"ESOL (logS)": -2.8145317999999993,
"LogP": -0.08390000000000009,
"Molecular Weight": 390.224,
"QED": 0.32983201066202666
} | C17H15IN2O | ['CC(C)[n+]1ccc2c3ccccc3n3c(=O)ccc1c23', '[I-]'] | [] |
C=C(C)C(O)Cc1c(OC)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O | {
"ESOL (logS)": -8.8829524,
"LogP": 3.4820000000000024,
"Molecular Weight": 354.40200000000004,
"QED": 0.40249818870989673
} | C21H22O5 | ['[8*]CC(O)C(=C)C', '[16*]c1ccc([16*])c(O)c1[16*]', '[3*]OC', '[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])c(O)c1[16*]', ['3', '16']], ['[6*]C(=O)C=[7*]', '[16*]c1ccc([16*])c(O)c1[16*]', ['6', '16']], ['[6*]C(=O)C=[7*]', '[7*]=Cc1ccc(O)cc1', ['7', '7']], ['[8*]CC(O)C(=C)C', '[16*]c1ccc([16*])c(O)c1[16*]', ['8', '16']]] |
COC(=O)C1CCCC1NC(=O)Nc1cc(F)ccc1-n1cccn1 | {
"ESOL (logS)": -6.044442399999999,
"LogP": 2.4746000000000006,
"Molecular Weight": 346.362,
"QED": 0.8330705705397605
} | C17H19FN4O3 | ['[3*]OC', '[1*]C([6*])=O', '[15*]C1CCCC1[15*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCC1[15*]', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC1[15*]', ['6', '15']], ['[9*]n1cccn1', '[16*]c1ccc(F)cc1[1... |
Cc1nc2ccc(NC(=O)NCC3CCCC3)cc2s1 | {
"ESOL (logS)": -5.991649400000001,
"LogP": 3.9164200000000022,
"Molecular Weight": 289.40399999999994,
"QED": 0.8995700456348598
} | C15H19N3OS | ['[16*]c1ccc2nc(C)sc2c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2nc(C)sc2c1', ['5', '16']], ['[4*]C[8*]', '[15*]C1CCCC1', ['8', '15']]] |
Cc1cccc(NC(=O)C(=O)O)c1C#N | {
"ESOL (logS)": -2.0765209999999996,
"LogP": 0.8897999999999999,
"Molecular Weight": 204.185,
"QED": 0.6644203005018567
} | C10H8N2O3 | ['[16*]c1cccc(C)c1C#N', '[5*]N[5*]', '[1*]C(=O)C(=O)O'] | [['[1*]C(=O)C(=O)O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1C#N', ['5', '16']]] |
O=C(O)[C@@]1(N(CCc2ccccn2)S(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1c1ccccc1 | {
"ESOL (logS)": -13.032072800000005,
"LogP": 5.646300000000005,
"Molecular Weight": 533.0490000000003,
"QED": 0.30095921259714553
} | C29H25ClN2O4S | ['[6*]C(=O)O', '[15*][C@@H]1CC1([15*])[15*]', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[14*]c1ccccn1', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccc(Cl)cc1', '[16*]c1ccccc1'] | [['[15*][C@@H]1CC1([15*])[15*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(=O)O', '[15*][C@@H]1CC1([15*])[15*]', ['6', '15']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[15*][C@@H]1CC1([15*])[15*]', '[1... |
COc1cccc(C(=O)N2CCOc3ccccc32)c1F | {
"ESOL (logS)": -4.713503000000001,
"LogP": 2.8735000000000017,
"Molecular Weight": 287.28999999999996,
"QED": 0.852228284101256
} | C16H14FNO3 | ['[3*]OC', '[16*]c1cccc([16*])c1F', '[1*]C([6*])=O', '[5*]N1CCOc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCOc2ccccc21', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1F', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1F', ['6', '16']]] |
CN(C1CCN(C(=O)c2ccccc2O)CC1)S(C)(=O)=O | {
"ESOL (logS)": -4.2263902,
"LogP": 0.8882000000000001,
"Molecular Weight": 312.3910000000001,
"QED": 0.8988607960887953
} | C14H20N2O4S | ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccccc1O', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])C', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']]] |
CCOCCOc1ccc(NC(=O)c2ccco2)cc1 | {
"ESOL (logS)": -8.2536208,
"LogP": 2.9472000000000014,
"Molecular Weight": 275.304,
"QED": 0.7891294881394766
} | C15H17NO4 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
Cc1nc(C)c(CC(=O)N(C)CC2CCCCC2)c(=O)[nH]1 | {
"ESOL (logS)": -5.5824511999999995,
"LogP": 1.9679399999999998,
"Molecular Weight": 291.3949999999999,
"QED": 0.9219911882005242
} | C16H25N3O2 | ['[16*]c1c(C)nc(C)[nH]c1=O', '[1*]C(=O)C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nc(C)[nH]c1=O', ['8', '16']]] |
COc1cc(Nc2nn3c(NC[C@H](C)N)cc(C)nc3c2C(N)=O)cc(OC)c1 | {
"ESOL (logS)": -8.4222286,
"LogP": 1.6565199999999998,
"Molecular Weight": 399.4550000000002,
"QED": 0.44791190406002857
} | C19H25N7O3 | ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', '[5*]N[5*]', '[14*]c1nn2c([14*])cc(C)nc2c1[16*]', '[5*]N[5*]', '[4*]C[C@H](C)N', '[6*]C(N)=O', '[3*]OC'] | [['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]C[C@H](C)N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nn2c([14*])cc(C)nc2c1[16*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nn2c([14*])cc(C)nc2c1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])c... |
CNC(=O)NCC(=O)NC(Cc1ccccc1)C(=O)N1CCCC1 | {
"ESOL (logS)": -6.112043800000002,
"LogP": 0.2653000000000014,
"Molecular Weight": 332.4040000000002,
"QED": 0.6981014034868755
} | C17H24N4O3 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccccc1', '[5*]N1CCCC1'] | [['[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']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C[8*]', '[16*]c1cccc... |
CC1=C(C(=O)OC(C)CO[N+](=O)[O-])C(c2cccc3nonc23)C([N+](=O)[O-])=C(C)C1 | {
"ESOL (logS)": -8.665743400000002,
"LogP": 2.7173000000000007,
"Molecular Weight": 418.36200000000025,
"QED": 0.3711350722016384
} | C18H18N4O8 | ['[1*]C(=O)C1=C(C)CC(C)=C([N+](=O)[O-])C1[15*]', '[3*]O[3*]', '[4*]CC([4*])C', '[3*]O[N+](=O)[O-]', '[16*]c1cccc2nonc12'] | [['[1*]C(=O)C1=C(C)CC(C)=C([N+](=O)[O-])C1[15*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[N+](=O)[O-]', '[4*]CC([4*])C', ['3', '4']], ['[1*]C(=O)C1=C(C)CC(C)=C([N+](=O)[O-])C1[15*]', '[16*]c1cccc2nonc12', ['15', '16']]] |
CCN(CC)S(=O)(=O)NC(C)c1ccccc1Br | {
"ESOL (logS)": -7.853024400000001,
"LogP": 2.686300000000001,
"Molecular Weight": 335.26700000000005,
"QED": 0.868936851179738
} | C12H19BrN2O2S | ['[4*]CC', '[5*]NS(=O)(=O)N([5*])[5*]', '[4*]CC', '[4*]C([8*])C', '[16*]c1ccccc1Br'] | [['[4*]CC', '[5*]NS(=O)(=O)N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]NS(=O)(=O)N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C', '[5*]NS(=O)(=O)N([5*])[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1Br', ['8', '16']]] |
Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1 | {
"ESOL (logS)": -4.556119000000001,
"LogP": 3.069300000000001,
"Molecular Weight": 263.3,
"QED": 0.6980698714132713
} | C16H13N3O | ['[16*]c1ccc(N)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc2cccnc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(N)cc1', ['6', '16']]] |
COCC(NC(=O)c1cc(Cl)ccc1Cl)C(N)=O | {
"ESOL (logS)": -5.7858358,
"LogP": 1.2234999999999998,
"Molecular Weight": 291.13400000000007,
"QED": 0.8555635518803743
} | C11H12Cl2N2O3 | ['[3*]OC', '[4*]CC([4*])C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C(N)=O', ['3', '4']], ['[4*]CC([4*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(Cl)ccc1Cl', ['6', '16']]] |
c1ccc(OCc2cccc(COc3ccccc3)n2)cc1 | {
"ESOL (logS)": -8.559318000000001,
"LogP": 4.239600000000003,
"Molecular Weight": 291.34999999999997,
"QED": 0.6804419425456402
} | C19H17NO2 | ['[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cccc([14*])n1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']]] |
N#CC(c1cccnc1)N1CCN(C(=O)Cc2ccccc2)CC1 | {
"ESOL (logS)": -5.8033586,
"LogP": 2.03318,
"Molecular Weight": 320.396,
"QED": 0.8647248563094613
} | C19H20N4O | ['[4*]C([8*])C#N', '[16*]c1cccnc1', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C#N', '[16*]c1cccnc1', ['8', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)c1c(/C=C/c2cccc(C#N)c2)cc(OC)c(CC=C(C)C)c1O | {
"ESOL (logS)": -9.209181400000002,
"LogP": 4.738180000000004,
"Molecular Weight": 377.44000000000017,
"QED": 0.44682854455403276
} | C23H23NO4 | ['[3*]OC', '[1*]C([6*])=O', '[7*]=Cc1cc([16*])c([16*])c(O)c1[16*]', '[7*]=Cc1cccc(C#N)c1', '[3*]OC', '[7*]=CC[8*]', '[7*]=C(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]OC', '[7*]=Cc1cc([16*])c([16*])c(O)c1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[7*]=Cc1cc([16*])c([16*])c(O)c1[16*]', ['6', '16']], ['[7*]=Cc1cc([16*])c([16*])c(O)c1[16*]', '[7*]=Cc1cccc(C#N)c1', ['7', '7']], ['[7*]=CC[8*]', '[7*]=C(C)C', ['7', '7']], ['[7*]=CC[8*]', '[7*]... |
O=C1CCCCN1c1ccc(C(=O)N2CCc3c2cccc3[N+](=O)[O-])cc1 | {
"ESOL (logS)": -6.149609800000001,
"LogP": 3.314600000000002,
"Molecular Weight": 365.38900000000007,
"QED": 0.616948542564179
} | C20H19N3O4 | ['[10*]N1CCCCC1=O', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCc2c1cccc2[N+](=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N1CCc2c1cccc2[N+](=O)[O-]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[10*]N1CCCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CCCCCCCCCCCCCCCc1nc(=O)c2c(-c3ccccc3)c(C(=O)c3ccccc3)[nH]c2[nH]1 | {
"ESOL (logS)": -20.882796400000004,
"LogP": 8.782900000000007,
"Molecular Weight": 525.7370000000002,
"QED": 0.10676716102332583
} | C34H43N3O2 | ['[8*]CCCCCCCCCCCCCCC', '[14*]c1nc(=O)c2c([16*])c([14*])[nH]c2[nH]1', '[16*]c1ccccc1', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[6*]C([6*])=O', '[14*]c1nc(=O)c2c([16*])c([14*])[nH]c2[nH]1', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CCCCCCCCCCCCCCC', '[14*]c1nc(=O)c2c([16*])c([14*])[nH]c2[nH]1', ['8', '14']], ['[14*]c1nc(=O)c2c([16*])c([14*])[nH]c2[nH]1', '[16*]c1ccccc1', ['16', '16']]] |
COc1cc(CN/C(S)=N/C=C/c2ccc(Cl)cc2)ccc1O | {
"ESOL (logS)": -7.8902160000000015,
"LogP": 4.100500000000003,
"Molecular Weight": 348.8550000000001,
"QED": 0.43293949583411256
} | C17H17ClN2O2S | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[4*]C[8*]', '[5*]N/C(S)=N/C=C/c1ccc(Cl)cc1'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N/C(S)=N/C=C/c1ccc(Cl)cc1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(O)c([16*])c1', ['8', '16']]] |
CCCNC(=O)c1cccc(NC(=O)CCc2ccccc2N)c1 | {
"ESOL (logS)": -8.518891400000001,
"LogP": 2.9799000000000007,
"Molecular Weight": 325.41200000000003,
"QED": 0.6842668785156408
} | C19H23N3O2 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccccc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1ccccc1N', ['8', '16']]] |
CCC(=O)c1c(NC)cc(C)oc1=O | {
"ESOL (logS)": -3.9374021999999993,
"LogP": 1.58262,
"Molecular Weight": 195.21799999999996,
"QED": 0.7437473954455387
} | C10H13NO3 | ['[6*]C(=O)CC', '[16*]c1cc(C)oc(=O)c1[16*]', '[5*]NC'] | [['[5*]NC', '[16*]c1cc(C)oc(=O)c1[16*]', ['5', '16']], ['[6*]C(=O)CC', '[16*]c1cc(C)oc(=O)c1[16*]', ['6', '16']]] |
CCN(C)C(=O)c1nc(C)n(-c2ccc(Cl)cc2)n1 | {
"ESOL (logS)": -4.986449199999999,
"LogP": 2.32102,
"Molecular Weight": 278.743,
"QED": 0.8657127163476374
} | C13H15ClN4O | ['[4*]CC', '[5*]N([5*])C', '[1*]C([6*])=O', '[9*]n1nc([14*])nc1C', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])nc1C', ['6', '14']], ['[9*]n1nc([14*])nc1C', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
CN(C)CCOC(=O)Cc1cccc2c(=O)c3ccccc3oc12 | {
"ESOL (logS)": -6.8611618000000005,
"LogP": 2.5935000000000006,
"Molecular Weight": 325.36400000000003,
"QED": 0.5329305538572435
} | C19H19NO4 | ['[5*]N(C)C', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1cccc2c(=O)c3ccccc3oc12'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc2c(=O)c3ccccc3oc12', ['8', '16']]] |
C=CCOc1ccccc1OCC=C | {
"ESOL (logS)": -7.101706399999999,
"LogP": 2.816200000000001,
"Molecular Weight": 190.24199999999993,
"QED": 0.6420394727922626
} | C12H14O2 | ['[4*]CC=C', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC=C'] | [['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']]] |
N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(Cc3cncs3)c2=O)c1 | {
"ESOL (logS)": -7.911356800000002,
"LogP": 4.689280000000003,
"Molecular Weight": 411.7920000000001,
"QED": 0.6242835993971383
} | C17H9ClF3N3O2S | ['[16*]c1cc(Cl)cc(C#N)c1', '[3*]O[3*]', '[9*]n1ccc([16*])c([16*])c1=O', '[8*]C(F)(F)F', '[8*]C[8*]', '[14*]c1cncs1'] | [['[3*]O[3*]', '[16*]c1cc(Cl)cc(C#N)c1', ['3', '16']], ['[3*]O[3*]', '[9*]n1ccc([16*])c([16*])c1=O', ['3', '16']], ['[8*]C[8*]', '[9*]n1ccc([16*])c([16*])c1=O', ['8', '9']], ['[8*]C[8*]', '[14*]c1cncs1', ['8', '14']], ['[8*]C(F)(F)F', '[9*]n1ccc([16*])c([16*])c1=O', ['8', '16']]] |
CCOCCC(=O)Nc1ccc(OC)cc1Cl | {
"ESOL (logS)": -7.3234764000000006,
"LogP": 2.713700000000001,
"Molecular Weight": 257.717,
"QED": 0.7974182558772528
} | C12H16ClNO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]OC'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']]] |
CN(Cc1ccncc1)C(=O)CCCNC(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -8.729414,
"LogP": 2.903600000000001,
"Molecular Weight": 345.8299999999999,
"QED": 0.7847316764522313
} | C18H20ClN3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccncc1', '[1*]C(=O)CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CCC[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
COc1cccc([C@H]2C[NH+]=C(N)N2C2CCCCCC2)c1 | {
"ESOL (logS)": -4.255272999999999,
"LogP": 1.1699999999999997,
"Molecular Weight": 288.415,
"QED": 0.8210630817036209
} | C17H26N3O+ | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1C(N)=[NH+]C[C@@H]1[13*]', '[15*]C1CCCCCC1'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1C(N)=[NH+]C[C@@H]1[13*]', '[15*]C1CCCCCC1', ['5', '15']], ['[5*]N1C(N)=[NH+]C[C@@H]1[13*]', '[16*]c1cccc([16*])c1', ['13', '16']]] |
C=CCO[C@@H]1[C@H](O)[C@H](Oc2ccc(I)cc2)O[C@@H](COC(=O)c2ccc3ccccc3c2)[C@H]1O | {
"ESOL (logS)": -11.069377600000005,
"LogP": 3.6981000000000033,
"Molecular Weight": 576.3830000000003,
"QED": 0.24014083593670577
} | C26H25IO7 | ['[4*]CC=C', '[3*]O[3*]', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)C([15*])[C@@H]1O', '[3*]O[3*]', '[16*]c1ccc(I)cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2ccccc2c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC=C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)C([15*])[C@@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H]([13*])[C@@H](O)C([15*])[C@@H]1O', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc(I)cc... |
CCN(CC)/C(S)=N\c1ccc(-c2nc(-c3ccco3)no2)c(Cl)c1 | {
"ESOL (logS)": -8.573320800000003,
"LogP": 4.909100000000004,
"Molecular Weight": 376.869,
"QED": 0.3890352512049943
} | C17H17ClN4O2S | ['[4*]CC', '[5*]N([5*])/C(S)=N\\c1ccc([16*])c(Cl)c1', '[4*]CC', '[14*]c1noc([14*])n1', '[14*]c1ccco1'] | [['[4*]CC', '[5*]N([5*])/C(S)=N\\c1ccc([16*])c(Cl)c1', ['4', '5']], ['[4*]CC', '[5*]N([5*])/C(S)=N\\c1ccc([16*])c(Cl)c1', ['4', '5']], ['[14*]c1noc([14*])n1', '[14*]c1ccco1', ['14', '14']], ['[14*]c1noc([14*])n1', '[5*]N([5*])/C(S)=N\\c1ccc([16*])c(Cl)c1', ['14', '16']]] |
CC(Cc1cccc(C(F)(F)F)c1)C(=O)NCC1CCCO1 | {
"ESOL (logS)": -7.299973000000001,
"LogP": 3.1792000000000016,
"Molecular Weight": 315.3350000000001,
"QED": 0.9061269747327352
} | C16H20F3NO2 | ['[1*]C(=O)C(C)C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[1*]C(=O)C(C)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CN(C(=O)CS(=O)(=O)c1ncccc1N)C1CC1 | {
"ESOL (logS)": -4.1105502,
"LogP": 0.058299999999999796,
"Molecular Weight": 269.326,
"QED": 0.833776752039172
} | C11H15N3O3S | ['[5*]N([5*])C', '[1*]C(=O)CS(=O)(=O)c1ncccc1N', '[15*]C1CC1'] | [['[1*]C(=O)CS(=O)(=O)c1ncccc1N', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CC1', ['5', '15']]] |
N#Cc1ccc(S(=O)(=O)N2CCN(Cc3ccoc3)CC2)cc1 | {
"ESOL (logS)": -5.569062799999999,
"LogP": 1.65778,
"Molecular Weight": 331.39700000000005,
"QED": 0.8512849266643229
} | C16H17N3O3S | ['[12*]S(=O)(=O)c1ccc(C#N)cc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccoc1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc(C#N)cc1', ['5', '12']], ['[4*]C[8*]', '[16*]c1ccoc1', ['8', '16']]] |
Cc1cnc(C(=O)NC(CCC(C)C)C(C)(C)C)cn1 | {
"ESOL (logS)": -7.116358000000002,
"LogP": 3.3657200000000023,
"Molecular Weight": 277.4119999999999,
"QED": 0.8974648000262845
} | C16H27N3O | ['[14*]c1cnc(C)cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(CCC(C)C)C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CCC(C)C)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc(C)cn1', ['6', '14']]] |
NC1CCC(Nc2nc(NCc3ccc(-c4ccsc4)nc3)c3ncn(C4CCCC4)c3n2)CC1 | {
"ESOL (logS)": -10.633767000000002,
"LogP": 5.358800000000004,
"Molecular Weight": 488.66500000000036,
"QED": 0.32145507827697484
} | C26H32N8S | ['[15*]C1CCC(N)CC1', '[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[16*]c1ccsc1', '[15*]C1CCCC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCC(N)CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[9*]n1cnc2c([14*])nc([14*])nc21', '[15*]C1CCCC1', [... |
COc1ccccc1OCCOc1ccccc1F | {
"ESOL (logS)": -7.782159,
"LogP": 3.2921000000000022,
"Molecular Weight": 262.28,
"QED": 0.7475568968023169
} | C15H15FO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccccc1F'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['3', '16']]] |
FC(F)(F)c1ccc(-c2n[nH]c(S)n2)cc1 | {
"ESOL (logS)": -3.521315800000001,
"LogP": 2.7792000000000003,
"Molecular Weight": 245.22900000000004,
"QED": 0.7584059097852268
} | C9H6F3N3S | ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', '[14*]c1n[nH]c(S)n1'] | [['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1n[nH]c(S)n1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
C[C@@H](CO)[C@@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 | {
"ESOL (logS)": -7.7754504000000075,
"LogP": 6.256100000000007,
"Molecular Weight": 458.7270000000004,
"QED": 0.5136048767152471
} | C30H50O3 | ['[8*][C@@H](C)CO', '[15*][C@@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12'] | [['[8*][C@@H](C)CO', '[15*][C@@H]1CC[C@]2(C)C[C@H](O)[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12', ['8', '15']]] |
O=S(=O)(c1ccccc1)[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 | {
"ESOL (logS)": -5.896725600000002,
"LogP": 1.6522000000000001,
"Molecular Weight": 395.4580000000002,
"QED": 0.7820183353316583
} | C17H17NO6S2 | ['[5*]N1CC[C@H](S(=O)(=O)c2ccccc2)C1', '[12*]S(=O)(=O)c1ccc2c(c1)OCO2'] | [['[5*]N1CC[C@H](S(=O)(=O)c2ccccc2)C1', '[12*]S(=O)(=O)c1ccc2c(c1)OCO2', ['5', '12']]] |
Cc1ncc(CNC(=O)c2n[nH]c3c2CCC3)s1 | {
"ESOL (logS)": -4.294287199999999,
"LogP": 1.5933199999999998,
"Molecular Weight": 262.33799999999997,
"QED": 0.88216494714631
} | C12H14N4OS | ['[14*]c1cnc(C)s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]c2c1CCC2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]c2c1CCC2', ['6', '14']], ['[4*]C[8*]', '[14*]c1cnc(C)s1', ['8', '14']]] |
NC(=S)[C@@H]1CCCCN1Cc1nccs1 | {
"ESOL (logS)": -4.350318,
"LogP": 1.7837,
"Molecular Weight": 241.385,
"QED": 0.8192475936882322
} | C10H15N3S2 | ['[5*]N1CCCC[C@H]1C(N)=S', '[4*]C[8*]', '[14*]c1nccs1'] | [['[4*]C[8*]', '[5*]N1CCCC[C@H]1C(N)=S', ['4', '5']], ['[4*]C[8*]', '[14*]c1nccs1', ['8', '14']]] |
COc1cccc(CO)c1OCc1ccccc1F | {
"ESOL (logS)": -6.7326640000000015,
"LogP": 2.9056000000000015,
"Molecular Weight": 262.28,
"QED": 0.9000594202674549
} | C15H15FO3 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[8*]CO', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[8*]CO', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
COC1CCCC(OC(=O)Cc2ccc(N3CCCC3=O)cc2)C1 | {
"ESOL (logS)": -7.130475400000002,
"LogP": 2.856700000000001,
"Molecular Weight": 331.4120000000001,
"QED": 0.7786636557357263
} | C19H25NO4 | ['[3*]OC', '[15*]C1CCCC([15*])C1', '[3*]O[3*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[15*]C1CCCC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[15*]C1CCCC([15*])C1', ['3', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cl.Cn1c(=O)[nH]c2ncc(-c3cccc(CN)c3)cc21 | {
"ESOL (logS)": -3.8664077999999997,
"LogP": 1.8091000000000002,
"Molecular Weight": 290.754,
"QED": 0.7555172043913221
} | C14H15ClN4O | ['Cl', '[16*]c1cnc2[nH]c(=O)n(C)c2c1', '[16*]c1cccc([16*])c1', '[8*]CN'] | [['[8*]CN', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1cnc2[nH]c(=O)n(C)c2c1', '[16*]c1cccc([16*])c1', ['16', '16']]] |
CC1CCCCC12NC(=O)N(CC(=O)OCc1ccccc1Cl)C2=O | {
"ESOL (logS)": -6.548796800000001,
"LogP": 2.8839000000000015,
"Molecular Weight": 364.829,
"QED": 0.6580403015274414
} | C18H21ClN2O4 | ['[10*]N1C(=O)NC2(CCCCC2C)C1=O', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCCC2C)C1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC(=O)NCCCCN1CCc2c(c3cc(F)ccc3n2-c2ccc(F)cc2)C1 | {
"ESOL (logS)": -9.115660800000002,
"LogP": 4.183100000000004,
"Molecular Weight": 397.4690000000001,
"QED": 0.6337728080188421
} | C23H25F2N3O | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N1CCc2c(c3cc(F)ccc3n2[9*])C1', '[16*]c1ccc(F)cc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N1CCc2c(c3cc(F)ccc3n2[9*])C1', ['4', '5']], ['[5*]N1CCc2c(c3cc(F)ccc3n2[9*])C1', '[16*]c1ccc(F)cc1', ['9', '16']]] |
COC(=O)CCn1ncc(N2CCCC2)cc1=O | {
"ESOL (logS)": -4.218131199999999,
"LogP": 0.40659999999999963,
"Molecular Weight": 251.28599999999997,
"QED": 0.7250064715661259
} | C12H17N3O3 | ['[3*]OC', '[1*]C(=O)CC[8*]', '[9*]n1ncc([16*])cc1=O', '[5*]N1CCCC1'] | [['[1*]C(=O)CC[8*]', '[3*]OC', ['1', '3']], ['[5*]N1CCCC1', '[9*]n1ncc([16*])cc1=O', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1ncc([16*])cc1=O', ['8', '9']]] |
Nc1ncc2c(n1)c(-c1cc(-c3cc4ccccc4s3)c3[nH]ncc3c1)cn2CCC(=O)O | {
"ESOL (logS)": -8.793309000000004,
"LogP": 4.9132000000000025,
"Molecular Weight": 454.5150000000002,
"QED": 0.33999218360334077
} | C24H18N6O2S | ['[9*]n1cc([16*])c2nc(N)ncc21', '[16*]c1cc([16*])c2[nH]ncc2c1', '[14*]c1cc2ccccc2s1', '[8*]CCC(=O)O'] | [['[8*]CCC(=O)O', '[9*]n1cc([16*])c2nc(N)ncc21', ['8', '9']], ['[14*]c1cc2ccccc2s1', '[16*]c1cc([16*])c2[nH]ncc2c1', ['14', '16']], ['[9*]n1cc([16*])c2nc(N)ncc21', '[16*]c1cc([16*])c2[nH]ncc2c1', ['16', '16']]] |
CC(C)CCNS(=O)(=O)c1cc(C(=O)NC2CCc3ccccc32)c(Cl)cc1Cl | {
"ESOL (logS)": -10.496636400000003,
"LogP": 4.735100000000004,
"Molecular Weight": 455.40700000000015,
"QED": 0.6337547049842593
} | C21H24Cl2N2O3S | ['[4*]CCC(C)C', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1Cl', '[1*]C([6*])=O', '[5*]NC1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]NC1CCc2ccccc21', ['1', '5']], ['[4*]CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1Cl', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1cc([16*])c(Cl)cc1Cl', ['6', '16']]] |
O=C(Nc1ccc(Cl)nc1)c1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -5.509978400000001,
"LogP": 4.006100000000001,
"Molecular Weight": 300.667,
"QED": 0.8516132369913187
} | C13H8ClF3N2O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Cl)nc1', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)nc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C[C@@H]1CC(=O)C=C2CC[C@]3(C[C@]21C)OC3(C)C | {
"ESOL (logS)": -3.2143868000000007,
"LogP": 3.259500000000002,
"Molecular Weight": 234.33899999999994,
"QED": 0.6020406790229341
} | C15H22O2 | ['C[C@@H]1CC(=O)C=C2CC[C@]3(C[C@]21C)OC3(C)C'] | [] |
O=C(Nc1ccc(Oc2cccc(C(=O)NCCNc3ccccc3)c2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 | {
"ESOL (logS)": -14.311004600000004,
"LogP": 7.637000000000003,
"Molecular Weight": 568.9830000000003,
"QED": 0.15617152107777094
} | C29H24ClF3N4O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1ccc(Cl)c([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], [... |
O=C(Cn1cnc2ccccc2c1=O)Oc1ccccc1 | {
"ESOL (logS)": -4.729077599999999,
"LogP": 2.0021,
"Molecular Weight": 280.28299999999996,
"QED": 0.5436000493726977
} | C16H12N2O3 | ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']]] |
Cc1cc(F)ccc1/C(=C\CCN1CCC[C@@H](C(=O)O)C1)c1ccccc1 | {
"ESOL (logS)": -9.354364400000001,
"LogP": 4.752520000000004,
"Molecular Weight": 367.46400000000006,
"QED": 0.8007269156781109
} | C23H26FNO2 | ['[7*]=C(c1ccccc1)c1ccc(F)cc1C', '[4*]CCC=[7*]', '[5*]N1CCC[C@@H]([15*])C1', '[6*]C(=O)O'] | [['[4*]CCC=[7*]', '[5*]N1CCC[C@@H]([15*])C1', ['4', '5']], ['[6*]C(=O)O', '[5*]N1CCC[C@@H]([15*])C1', ['6', '15']], ['[7*]=C(c1ccccc1)c1ccc(F)cc1C', '[4*]CCC=[7*]', ['7', '7']]] |
COc1cc(I)ccc1[As](=O)(O)O | {
"ESOL (logS)": -3.1876746,
"LogP": -0.1392000000000001,
"Molecular Weight": 357.963,
"QED": 0.57090892720014
} | C7H8AsIO4 | ['[3*]OC', '[16*]c1cc(I)ccc1[As](=O)(O)O'] | [['[3*]OC', '[16*]c1cc(I)ccc1[As](=O)(O)O', ['3', '16']]] |
Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)ccc2n1 | {
"ESOL (logS)": -10.0560728,
"LogP": 2.38952,
"Molecular Weight": 458.4960000000002,
"QED": 0.3783966789451147
} | C21H22N4O6S | ['[16*]c1ccc2nc(C)nc(O)c2c1', '[4*]C[8*]', '[5*]N([5*])C', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(CCC(=O)O)C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C(CCC(=O)O)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc2nc(C)nc(O)c2c1', ['8', '16']]] |
C=C1C[C@@]23C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)O)c4O)C2C[C@@H]1C[C@H]3O | {
"ESOL (logS)": -7.436955000000001,
"LogP": 2.993300000000001,
"Molecular Weight": 441.48000000000013,
"QED": 0.348894192167737
} | C24H27NO7 | ['[15*][C@]1(C)C(=O)C=C[C@]23CC(=C)[C@H](CC12)C[C@H]3O', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1O', '[6*]C(=O)O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1O', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc(O)c([16*])c1O', ['6', '16']], ['[1*]C(=O)CC[8*]', '[15*][C@]1(C)C(=O)C=C[C@]23CC(=C)[C@H](CC12)C[C@H]3O', ['8', '15']]] |
NC(=O)C1CCN(C(=O)c2ccc3cc[nH]c3c2)c2ccccc21 | {
"ESOL (logS)": -4.792055800000001,
"LogP": 2.787300000000001,
"Molecular Weight": 319.3640000000001,
"QED": 0.7615154614511566
} | C19H17N3O2 | ['[5*]N1CCC(C(N)=O)c2ccccc21', '[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C(N)=O)c2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2cc[nH]c2c1', ['6', '16']]] |
Cc1ccc(CONC(=O)/N=C/N(C)C)cc1 | {
"ESOL (logS)": -5.148235,
"LogP": 1.72612,
"Molecular Weight": 235.28700000000003,
"QED": 0.4909642221693059
} | C12H17N3O2 | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[3*]ONC(=O)/N=C/N(C)C'] | [['[3*]ONC(=O)/N=C/N(C)C', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']]] |
CCn1nnnc1-c1cccc(NC(N)=O)c1 | {
"ESOL (logS)": -3.5738093999999996,
"LogP": 0.8506,
"Molecular Weight": 232.247,
"QED": 0.818972268542112
} | C10H12N6O | ['[8*]CC', '[9*]n1nnnc1[14*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(N)=O'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC', '[9*]n1nnnc1[14*]', ['8', '9']], ['[9*]n1nnnc1[14*]', '[16*]c1cccc([16*])c1', ['14', '16']]] |
C[C@H](NC(=O)OC(C)(C)C)C(=O)NC(C)(C)C(=O)O | {
"ESOL (logS)": -4.5925354,
"LogP": 0.879,
"Molecular Weight": 274.31699999999995,
"QED": 0.7054794171169927
} | C12H22N2O5 | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[4*]C(C)(C)C(=O)O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C(C)(C)C(=O)O', '[5*]N[5*]', ['4', '5']]] |
Cc1ccc2c(c1)CCN2CC(=O)N1CCC[C@@H](C)C1 | {
"ESOL (logS)": -4.524923,
"LogP": 2.6160200000000007,
"Molecular Weight": 272.392,
"QED": 0.8260163008301171
} | C17H24N2O | ['[5*]N1CCc2cc(C)ccc21', '[1*]C(=O)C[4*]', '[5*]N1CCC[C@@H](C)C1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC[C@@H](C)C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCc2cc(C)ccc21', ['4', '5']]] |
O=C(CCC(=O)c1cccs1)Nc1ccc(-n2cncn2)c(F)c1 | {
"ESOL (logS)": -7.8868852,
"LogP": 3.0695000000000006,
"Molecular Weight": 344.37100000000004,
"QED": 0.697318030314512
} | C16H13FN4O2S | ['[1*]C(=O)CCC([6*])=O', '[14*]c1cccs1', '[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', '[9*]n1cncn1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C(=O)CCC([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[9*]n1cncn1', '[16*]c1ccc([16*])c(F)c1', ['9', '16']]] |
COc1ccc(-n2cc(C(=O)O)c(=O)c3cc(N)c(N4CCN(C)CC4)c(C)c32)cc1 | {
"ESOL (logS)": -6.299556600000002,
"LogP": 2.33992,
"Molecular Weight": 422.4850000000003,
"QED": 0.622529532872945
} | C23H26N4O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cc([16*])c(=O)c2cc(N)c([16*])c(C)c21', '[6*]C(=O)O', '[5*]N1CCN(C)CC1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCN(C)CC1', '[9*]n1cc([16*])c(=O)c2cc(N)c([16*])c(C)c21', ['5', '16']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(N)c([16*])c(C)c21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(N)c([16*])c(C)c21', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CCCC[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)... | {
"ESOL (logS)": -63.87080370000006,
"LogP": -4.742329999999896,
"Molecular Weight": 2387.817999999999,
"QED": 0.011212222064789678
} | C113H175N29O28 | ['[1*]C(=O)[C@@H]([4*])CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '... |
CN(CCOc1ccc(Cl)cc1)C(=O)COc1ccccc1C#N | {
"ESOL (logS)": -8.864312000000002,
"LogP": 3.127880000000002,
"Molecular Weight": 344.798,
"QED": 0.7737928996711414
} | C18H17ClN2O3 | ['[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']]] |
COC(=O)C1CCN(C(=O)COCC2CC2)CC1 | {
"ESOL (logS)": -5.3784448,
"LogP": 0.8245999999999996,
"Molecular Weight": 255.31399999999994,
"QED": 0.6826243471357445
} | C13H21NO4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cc1nnc(NC(=O)c2ccc(Br)cc2O)s1 | {
"ESOL (logS)": -4.4229764000000005,
"LogP": 2.566920000000001,
"Molecular Weight": 314.16400000000004,
"QED": 0.8931669259768604
} | C10H8BrN3O2S | ['[14*]c1nnc(C)s1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1O', ['6', '16']]] |
COc1ccc(Nc2ncnc3ccc(NC(=O)Nc4cc(Cl)cc(Cl)c4)cc23)cc1OC | {
"ESOL (logS)": -10.684008600000002,
"LogP": 6.341400000000003,
"Molecular Weight": 484.34300000000025,
"QED": 0.2955232062249166
} | C23H19Cl2N5O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc(Cl)cc(Cl)c1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['... |
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