smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)OCC(=O)N2CCN(c3ccccc3)CC2)cc1 | {
"ESOL (logS)": -8.621780800000002,
"LogP": 0.8153000000000012,
"Molecular Weight": 474.53900000000027,
"QED": 0.5427079530339589
} | C22H26N4O6S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O... |
CC(NC(=O)CN1CCN(c2ncccn2)CC1)c1cccs1 | {
"ESOL (logS)": -6.101584000000001,
"LogP": 1.5374999999999996,
"Molecular Weight": 331.44500000000005,
"QED": 0.900381132428081
} | C16H21N5OS | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[4*]C([8*])C', '[14*]c1cccs1', ['8', '14']]] |
CC(C)c1nn(C)cc1CNc1cc(F)ccc1F | {
"ESOL (logS)": -6.3441974000000005,
"LogP": 3.4338000000000015,
"Molecular Weight": 265.307,
"QED": 0.917430362665219
} | C14H17F2N3 | ['[8*]C(C)C', '[14*]c1nn(C)cc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1cc(F)ccc1F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']], ['[8*]C(C)C', '[14*]c1nn(C)cc1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1nn(C)cc1[16*]', ['8', '16']]] |
CC(=O)NCC(OC(=O)c1ccc(-n2cccc2)nc1)c1ccccc1 | {
"ESOL (logS)": -7.8813130000000005,
"LogP": 2.906500000000001,
"Molecular Weight": 349.39000000000004,
"QED": 0.6946323430041567
} | C20H19N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[9*]n1cccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])[8*]', ['3', '4']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[4*]CC([4*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cccc1', '[14*]c1ccc([16*... |
CCCc1nc(CN(C)Cc2ccc(C(F)(F)F)cc2)no1 | {
"ESOL (logS)": -8.272529600000002,
"LogP": 3.672900000000003,
"Molecular Weight": 313.32300000000004,
"QED": 0.815779218908292
} | C15H18F3N3O | ['[8*]CCC', '[14*]c1noc([14*])n1', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]CCC', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCCn1cccc1)N1CCC(OCc2ccc(F)cc2)CC1 | {
"ESOL (logS)": -8.058931600000001,
"LogP": 3.0180000000000016,
"Molecular Weight": 345.41800000000006,
"QED": 0.8747390708230517
} | C19H24FN3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1cccc1', '[5*]N1CCC([15*])CC1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1cccc1', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]... |
CCCS(=O)(=O)N1CCCc2ccc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc21 | {
"ESOL (logS)": -10.535303200000003,
"LogP": 4.646800000000004,
"Molecular Weight": 470.61600000000016,
"QED": 0.5449538169354157
} | C24H26N2O4S2 | ['[12*]S(=O)(=O)CCC', '[5*]N1CCCc2ccc([16*])cc21', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[5*]N1CCCc2ccc([16*])cc21', '[12*]S(=O)(=O)CCC', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCCc2ccc([16*])cc21', ['5', '16']], ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
N#Cc1cn(-c2ccc(C(=O)O)c(O)c2)c2c(F)cccc12 | {
"ESOL (logS)": -4.6791938,
"LogP": 3.0450800000000005,
"Molecular Weight": 296.257,
"QED": 0.7606458982467446
} | C16H9FN2O3 | ['[9*]n1cc(C#N)c2cccc(F)c21', '[16*]c1ccc([16*])c(O)c1', '[6*]C(=O)O'] | [['[6*]C(=O)O', '[16*]c1ccc([16*])c(O)c1', ['6', '16']], ['[9*]n1cc(C#N)c2cccc(F)c21', '[16*]c1ccc([16*])c(O)c1', ['9', '16']]] |
Cc1cccc(C)c1OCCNC(=O)NCC(F)(F)F | {
"ESOL (logS)": -6.6783232,
"LogP": 2.5437400000000006,
"Molecular Weight": 290.28499999999997,
"QED": 0.8187927136308925
} | C13H17F3N2O2 | ['[16*]c1c(C)cccc1C', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1c(C)cccc1C', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']]] |
CNC(=O)C(C)N(c1cccc(OC)c1)S(C)(=O)=O | {
"ESOL (logS)": -5.3606796,
"LogP": 0.5956999999999997,
"Molecular Weight": 286.353,
"QED": 0.8595745357366654
} | C12H18N2O4S | ['[5*]NC', '[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', '[3*]OC', '[12*]S(C)(=O)=O'] | [['[1*]C(=O)C([4*])C', '[5*]NC', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1cccc([16*])c1', ['5', '16']]] |
Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1OCc1cccc(F)c1 | {
"ESOL (logS)": -10.089280200000001,
"LogP": 3.674820000000002,
"Molecular Weight": 399.3780000000001,
"QED": 0.3256989191668094
} | C20H18FN3O5 | ['[9*]n1c([N+](=O)[O-])cnc1C', '[4*]CC[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]CC[8*]', '[9*]n1c([N+](=O)[O-])cnc1C', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(F)c1'... |
CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2ccc(C#N)cc2)c1 | {
"ESOL (logS)": -8.988692600000002,
"LogP": 2.6776800000000014,
"Molecular Weight": 442.5410000000002,
"QED": 0.7072464388269779
} | C22H26N4O4S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', '[5*]N1CCOCC1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '12']], ['[5*]N1CCOCC1', '[12*]S(=O)(=O)c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c([... |
COC(=O)C(C)(C)NC(=O)Cc1cccc(OCC#N)c1 | {
"ESOL (logS)": -6.439524199999999,
"LogP": 1.1992799999999992,
"Molecular Weight": 290.319,
"QED": 0.7952022254260406
} | C15H18N2O4 | ['[3*]OC', '[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC#N'] | [['[1*]C(=O)C([4*])(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC#N', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CCc1cc(C(=O)N(C)c2ccc(OC)c(Cl)c2)[nH]n1 | {
"ESOL (logS)": -6.191015800000001,
"LogP": 2.910700000000001,
"Molecular Weight": 293.75399999999996,
"QED": 0.9427401381261961
} | C14H16ClN3O2 | ['[8*]CC', '[14*]c1cc([14*])[nH]n1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccc([16*])c(Cl)c1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]CC', '[14*]c1cc([14*])[nH]n1', ['8', '14']]] |
O=[N+]([O-])c1nccn1CC(O)CN1C2CCc3ccccc3C21 | {
"ESOL (logS)": -5.986996,
"LogP": 1.5238999999999998,
"Molecular Weight": 314.345,
"QED": 0.5137691613993215
} | C16H18N4O3 | ['[9*]n1ccnc1[N+](=O)[O-]', '[4*]CC(O)C[8*]', '[5*]N1C2CCc3ccccc3C21'] | [['[4*]CC(O)C[8*]', '[5*]N1C2CCc3ccccc3C21', ['4', '5']], ['[4*]CC(O)C[8*]', '[9*]n1ccnc1[N+](=O)[O-]', ['8', '9']]] |
O=C1NC(=O)C2(CCOc3ccc(Cl)cc32)N1 | {
"ESOL (logS)": -1.8055094,
"LogP": 1.1572,
"Molecular Weight": 252.657,
"QED": 0.6810834491990378
} | C11H9ClN2O3 | ['O=C1NC(=O)C2(CCOc3ccc(Cl)cc32)N1'] | [] |
CC(C)NC(=O)c1cn(Cc2ccccc2)nc1-c1cccs1 | {
"ESOL (logS)": -7.620512400000002,
"LogP": 3.7981000000000025,
"Molecular Weight": 325.437,
"QED": 0.7754380048423589
} | C18H19N3OS | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cc([16*])c([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
COc1ccc(-c2ccnc(CO)c2)c(-n2cccn2)c1 | {
"ESOL (logS)": -5.682329,
"LogP": 2.4352,
"Molecular Weight": 281.315,
"QED": 0.7976107746475907
} | C16H15N3O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc([16*])ccn1', '[8*]CO', '[9*]n1cccn1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CO', '[14*]c1cc([16*])ccn1', ['8', '14']], ['[9*]n1cccn1', '[16*]c1ccc([16*])c([16*])c1', ['9', '16']], ['[16*]c1ccc([16*])c([16*])c1', '[14*]c1cc([16*])ccn1', ['16', '16']]] |
COc1ccc(-n2c(N)c(C#N)c(C#N)c2-c2ccco2)cc1 | {
"ESOL (logS)": -5.419735600000001,
"LogP": 3.071460000000001,
"Molecular Weight": 304.309,
"QED": 0.8009011275473914
} | C17H12N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])c(C#N)c(C#N)c1N', '[14*]c1ccco1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1c([14*])c(C#N)c(C#N)c1N', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[9*]n1c([14*])c(C#N)c(C#N)c1N', '[14*]c1ccco1', ['14', '14']]] |
COc1ccc(S(=O)(=O)N2Cc3cc(-c4ccc(C#N)o4)ccc3N(Cc3cncn3C)C[C@H]2Cc2ccc(Nc3ccccc3)cc2)cc1 | {
"ESOL (logS)": -15.315515800000004,
"LogP": 7.126380000000006,
"Molecular Weight": 684.8220000000003,
"QED": 0.16214026056782288
} | C39H36N6O4S | ['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1C[C@@H]([13*])N([5*])Cc2cc([16*])ccc21', '[14*]c1ccc(C#N)o1', '[4*]C[8*]', '[14*]c1cncn1C', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[3*]OC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1C[C@@H]([13*])N([5*])Cc2cc([16*])ccc21', ['4', '5']], ['[5*]N1C[C@@H]([13*])N([5*])Cc2cc([16*])ccc21', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '... |
Cc1ccc(C(=O)N(C)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cccs2)c1 | {
"ESOL (logS)": -12.807357400000004,
"LogP": 7.018620000000007,
"Molecular Weight": 606.7140000000003,
"QED": 0.24581804185416542
} | C33H33F3N4O2S | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])C', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N1CCN(C)CC1', '[8*]C(F)(F)F', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c([16*])c1', ['6', '16']], ['[1*]... |
Cc1ccc(-n2cnnc2C)cc1S(=O)(=O)NC1CCCC1 | {
"ESOL (logS)": -5.716766800000001,
"LogP": 2.10504,
"Molecular Weight": 320.4180000000002,
"QED": 0.935732999856993
} | C15H20N4O2S | ['[12*]S(=O)(=O)c1cc([16*])ccc1C', '[9*]n1cnnc1C', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[9*]n1cnnc1C', '[12*]S(=O)(=O)c1cc([16*])ccc1C', ['9', '16']]] |
Cn1c(SC2CCOC2=O)nnc1-c1ccccc1F | {
"ESOL (logS)": -4.7607466,
"LogP": 2.0288,
"Molecular Weight": 293.32300000000004,
"QED": 0.8104635332330632
} | C13H12FN3O2S | ['[14*]c1nnc([14*])n1C', '[11*]S[11*]', '[15*]C1CCOC1=O', '[16*]c1ccccc1F'] | [['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[11*]S[11*]', '[15*]C1CCOC1=O', ['11', '15']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1F', ['14', '16']]] |
O=C(Nc1ccc2c(c1)OCO2)N1CCCC1c1ccco1 | {
"ESOL (logS)": -4.9796458,
"LogP": 3.3773000000000017,
"Molecular Weight": 300.31399999999996,
"QED": 0.9231637667591629
} | C16H16N2O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', '[5*]N1CCCC1[13*]', '[14*]c1ccco1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCO2', ['5', '16']], ['[5*]N1CCCC1[13*]', '[14*]c1ccco1', ['13', '14']]] |
CC(=O)Nc1nc(C)c(Cc2cccc(Cl)c2)s1 | {
"ESOL (logS)": -5.838931600000001,
"LogP": 3.6541200000000025,
"Molecular Weight": 280.78,
"QED": 0.9322885381072221
} | C13H13ClN2OS | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', '[8*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc(C)c([14*])s1', ['5', '14']], ['[8*]C[8*]', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
COc1ccc(-c2cc(C#N)nn2CCO)cc1OC | {
"ESOL (logS)": -5.6741168,
"LogP": 1.4312799999999997,
"Molecular Weight": 273.29200000000003,
"QED": 0.8909905867859197
} | C14H15N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1nc(C#N)cc1[14*]', '[8*]CCO', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]CCO', '[9*]n1nc(C#N)cc1[14*]', ['8', '9']], ['[9*]n1nc(C#N)cc1[14*]', '[16*]c1ccc([16*])c([16*])c1', ['14', '16']]] |
O=c1c2ccc(Cn3ccnc3)cc2oc2cc([N+](=O)[O-])ccc12 | {
"ESOL (logS)": -5.608506400000001,
"LogP": 3.0992000000000015,
"Molecular Weight": 321.2920000000001,
"QED": 0.32834513050861935
} | C17H11N3O4 | ['[16*]c1ccc2c(=O)c3ccc([N+](=O)[O-])cc3oc2c1', '[8*]C[8*]', '[9*]n1ccnc1'] | [['[8*]C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc2c(=O)c3ccc([N+](=O)[O-])cc3oc2c1', ['8', '16']]] |
CCOc1ccc(CC(=O)O)cc1-c1ccc(F)c2c1CN(C(=O)OCc1ncc(C)cc1F)CC2 | {
"ESOL (logS)": -10.887591600000004,
"LogP": 5.055920000000004,
"Molecular Weight": 496.5100000000004,
"QED": 0.49221793769025485
} | C27H26F2N2O5 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[8*]CC(=O)O', '[5*]N1CCc2c(F)ccc([16*])c2C1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ncc(C)cc1F'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCc2c(F)ccc([16*])c2C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[14*]c1ncc(C)cc1F', ['8', '14']], ['[8*]CC(=O)O', '[16*]c1ccc... |
O=C(Cc1ccc(Cl)cc1)Nc1ccccc1Sc1ccccc1 | {
"ESOL (logS)": -9.109630800000003,
"LogP": 5.672400000000003,
"Molecular Weight": 353.8740000000001,
"QED": 0.6396236688903213
} | C20H16ClNOS | ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cn2)ccn1 | {
"ESOL (logS)": -7.644736000000001,
"LogP": 3.485220000000001,
"Molecular Weight": 382.427,
"QED": 0.5678727828164725
} | C22H18N6O | ['[16*]c1ccnc(C)c1', '[14*]c1ccc([16*])cn1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[14*]c1cnccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[14*]c1ccc([16*])cn1', '[16*]c1ccnc(C)c1', ['14', '16']], ['[14*]c1cnccn1', '[14*]c1ccc([16*])cn1', ['14', '16']]] |
CCCCCCc1cn(C2C3=C(OC2(C)C)C(=O)c2ccccc2C3=O)nn1 | {
"ESOL (logS)": -8.809635000000002,
"LogP": 4.084100000000003,
"Molecular Weight": 379.4600000000001,
"QED": 0.7070618263593808
} | C22H25N3O3 | ['[8*]CCCCCC', '[9*]n1cc([14*])nn1', '[15*]C1C2=C(OC1(C)C)C(=O)c1ccccc1C2=O'] | [['[8*]CCCCCC', '[9*]n1cc([14*])nn1', ['8', '14']], ['[9*]n1cc([14*])nn1', '[15*]C1C2=C(OC1(C)C)C(=O)c1ccccc1C2=O', ['9', '15']]] |
C[C@@H](Cc1cccs1)NC(=O)Nc1ccc(N2CCCC2)[nH+]c1 | {
"ESOL (logS)": -7.101596000000002,
"LogP": 2.9151000000000007,
"Molecular Weight": 331.46500000000015,
"QED": 0.8848871405554889
} | C17H23N4OS+ | ['[4*][C@@H](C)C[8*]', '[14*]c1cccs1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1ccc([16*])c[nH+]1', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1ccc([16*])c[nH+]1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])c[nH+]1', ['5', '16']], ['[4*][C@@H](C)C[8*]', '[14*]c1cccs1', ['8', '14']]] |
COc1ccc(/C=C/C(=O)NCCNc2ccnc3cc(Cl)ccc23)cc1 | {
"ESOL (logS)": -9.598679600000002,
"LogP": 4.138300000000003,
"Molecular Weight": 381.8630000000001,
"QED": 0.47666075880076203
} | C21H20ClN3O2 | ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc2cc(Cl)ccc12', ['5', '16']], ['[7*]=Cc1ccc([16*])cc1', '[1*]C(=O)C=[7*]', ['7', '7']]] |
OCCN1CN=C(Nc2nc3ccccc3s2)NC1 | {
"ESOL (logS)": -3.6719095999999993,
"LogP": 0.8766999999999995,
"Molecular Weight": 277.353,
"QED": 0.7764423331119295
} | C12H15N5OS | ['[4*]CCO', '[5*]NC1=NCN([5*])CN1', '[14*]c1nc2ccccc2s1'] | [['[4*]CCO', '[5*]NC1=NCN([5*])CN1', ['4', '5']], ['[5*]NC1=NCN([5*])CN1', '[14*]c1nc2ccccc2s1', ['5', '14']]] |
COc1ccc2nc3c(c(C)nn3[C@@H]3O[C@H](OCc4ccccc4)[C@@H](OCc4ccccc4)[C@H]3OCc3ccccc3)c(Cl)c2c1 | {
"ESOL (logS)": -16.308492200000003,
"LogP": 7.797420000000007,
"Molecular Weight": 636.1480000000003,
"QED": 0.1437617021224984
} | C37H34ClN3O5 | ['[3*]OC', '[9*]n1nc(C)c2c(Cl)c3cc([16*])ccc3nc21', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1[15*]', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]([15*])[C@H]1[15*]', ['3', '15']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13... |
CSCC(C)N1CCC(n2nccc2NC(=O)CCCc2ccccc2)CC1 | {
"ESOL (logS)": -11.254397400000004,
"LogP": 4.232900000000003,
"Molecular Weight": 400.59200000000027,
"QED": 0.6842025882515099
} | C22H32N4OS | ['[11*]SC', '[4*]CC([4*])C', '[5*]N1CCC([15*])CC1', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C(=O)CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])C', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]CC([4*])C', '[11*]SC', ['4', '11']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1nccc1[14*]', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
O=C(OC[C@@H](O)C(F)(F)F)N1C[C@H]2[C@@H](C1)[C@@H]2c1ccn(-c2ccc(F)cc2)n1 | {
"ESOL (logS)": -6.591264800000001,
"LogP": 2.716400000000001,
"Molecular Weight": 399.34400000000005,
"QED": 0.8033018475897523
} | C18H17F4N3O3 | ['[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[C@@H](O)C(F)(F)F', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', '[9*]n1ccc([14*])n1', '[16*]c1ccc(F)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@@H](O)C(F)(F)F', ['3', '4']], ['[9*]n1ccc([14*])n1', '[16*]c1ccc(F)cc1', ['9', '16']], ['[9*]n1ccc([14*])n1', '[5*]N1C[C@@H]2[C@@H]([15*])[C@@H]2C1', ['14', '15']]] |
NC(=O)c1ccnc(NCC2CCN(CC(F)(F)F)C2)c1 | {
"ESOL (logS)": -5.948517999999999,
"LogP": 1.4765999999999997,
"Molecular Weight": 302.29999999999995,
"QED": 0.8639859851956169
} | C13H17F3N4O | ['[6*]C(N)=O', '[14*]c1cc([16*])ccn1', '[5*]N[5*]', '[4*]C[8*]', '[5*]N1CCC([15*])C1', '[4*]CC(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N1CCC([15*])C1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']]] |
CCNC(=O)c1cccc(NC(=O)COc2ccc(CC)cc2)c1 | {
"ESOL (logS)": -8.6138612,
"LogP": 3.0162000000000013,
"Molecular Weight": 326.3960000000001,
"QED": 0.8216960790241539
} | C19H22N2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['... |
COC(=O)c1noc(C)c1I | {
"ESOL (logS)": -2.837295,
"LogP": 1.37422,
"Molecular Weight": 267.022,
"QED": 0.5693263479459572
} | C6H6INO3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1noc(C)c1I'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1noc(C)c1I', ['6', '14']]] |
CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(N)c2)C1=O | {
"ESOL (logS)": -5.718727200000001,
"LogP": 2.9185000000000008,
"Molecular Weight": 357.4310000000001,
"QED": 0.8536928102164744
} | C19H19NO4S | ['CC1(C)OC(c2ccc(S(C)(=O)=O)cc2)=C(c2cccc(N)c2)C1=O'] | [] |
COCCNc1nc(-c2cccc(OC)c2)ccc1C#N | {
"ESOL (logS)": -7.3335756000000005,
"LogP": 2.6871800000000006,
"Molecular Weight": 283.3310000000001,
"QED": 0.8255240252609323
} | C16H17N3O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ccc(C#N)c([14*])n1', '[16*]c1cccc([16*])c1', '[3*]OC'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc(C#N)c([14*])n1', ['5', '14']], ['[14*]c1ccc(C#N)c([14*])n1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
CN(C)C(=O)N1CCC(C(=O)N(C)CCOCC2CC2)CC1 | {
"ESOL (logS)": -6.809791199999999,
"LogP": 1.265,
"Molecular Weight": 311.4260000000001,
"QED": 0.6941481932336382
} | C16H29N3O3 | ['[5*]N(C)C', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]CC[4*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '1... |
Cn1cc(CC(=O)Nc2nc(-c3ccco3)cs2)c2ccccc21 | {
"ESOL (logS)": -7.063784800000002,
"LogP": 4.076000000000002,
"Molecular Weight": 337.40400000000005,
"QED": 0.6103540100017526
} | C18H15N3O2S | ['[16*]c1cn(C)c2ccccc12', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C(=O)C[8*]', '[16*]c1cn(C)c2ccccc12', ['8', '16']], ['[14*]c1csc([14*])n1', '[14*]c1ccco1', ['14', '14']]] |
Cc1ccc(NC(=O)c2cn(C)c3ccc(F)cc3c2=O)cc1 | {
"ESOL (logS)": -5.0201752000000015,
"LogP": 3.2383200000000016,
"Molecular Weight": 310.3280000000001,
"QED": 0.7897820473241256
} | C18H15FN2O2 | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cn(C)c2ccc(F)cc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cn(C)c2ccc(F)cc2c1=O', ['6', '16']]] |
CCN(CC)c1ccc(C(=O)Nn2cnc3ccccc3c2=O)cc1 | {
"ESOL (logS)": -6.884407000000001,
"LogP": 2.6266000000000007,
"Molecular Weight": 336.3950000000001,
"QED": 0.7776519042424951
} | C19H20N4O2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)Nn1cnc2ccccc2c1=O'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C(=O)Nn1cnc2ccccc2c1=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1ccccc1-c1ccc(/C=C/[C@@H]2[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]3C[C@H](O)CC[C@H]32)nc1 | {
"ESOL (logS)": -7.497166400000004,
"LogP": 5.045020000000005,
"Molecular Weight": 417.5490000000002,
"QED": 0.7105966698653001
} | C27H31NO3 | ['[16*]c1ccccc1C', '[7*]=Cc1ccc([16*])cn1', '[7*]=C[C@H]1[C@@H]2CC[C@@H](O)C[C@H]2C[C@H]2C(=O)O[C@H](C)[C@@H]12'] | [['[7*]=Cc1ccc([16*])cn1', '[7*]=C[C@H]1[C@@H]2CC[C@@H](O)C[C@H]2C[C@H]2C(=O)O[C@H](C)[C@@H]12', ['7', '7']], ['[16*]c1ccccc1C', '[7*]=Cc1ccc([16*])cn1', ['16', '16']]] |
COc1cccc2c1OCC(Cc1ccc(F)cn1)C2 | {
"ESOL (logS)": -5.4610564,
"LogP": 3.0231000000000012,
"Molecular Weight": 273.307,
"QED": 0.8610825355100391
} | C16H16FNO2 | ['[3*]OC', '[15*]C1COc2c([16*])cccc2C1', '[8*]C[8*]', '[14*]c1ccc(F)cn1'] | [['[3*]OC', '[15*]C1COc2c([16*])cccc2C1', ['3', '16']], ['[8*]C[8*]', '[14*]c1ccc(F)cn1', ['8', '14']], ['[8*]C[8*]', '[15*]C1COc2c([16*])cccc2C1', ['8', '15']]] |
O=C(c1cccc(-c2cnc(=O)[nH]c2)c1)N1CCCC1 | {
"ESOL (logS)": -3.7796117999999996,
"LogP": 1.6728999999999998,
"Molecular Weight": 269.304,
"QED": 0.9015249753213815
} | C15H15N3O2 | ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[16*]c1cnc(=O)[nH]c1', '[5*]N1CCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[16*]c1cccc([16*])c1', '[16*]c1cnc(=O)[nH]c1', ['16', '16']]] |
CCOCCCNS(=O)(=O)c1ccc2c(c1)CCN2 | {
"ESOL (logS)": -7.2436472,
"LogP": 1.3595,
"Molecular Weight": 284.38100000000003,
"QED": 0.7419402568012049
} | C13H20N2O3S | ['[4*]CC', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCN2'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)CCN2', ['5', '12']]] |
O=c1[nH]cc(CN2CCc3onc(-c4cccc(F)c4)c3C2)c(=O)[nH]1 | {
"ESOL (logS)": -4.612274000000001,
"LogP": 1.4156,
"Molecular Weight": 342.33000000000015,
"QED": 0.7504736854963349
} | C17H15FN4O3 | ['[16*]c1c[nH]c(=O)[nH]c1=O', '[4*]C[8*]', '[5*]N1CCc2onc([14*])c2C1', '[16*]c1cccc(F)c1'] | [['[4*]C[8*]', '[5*]N1CCc2onc([14*])c2C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1c[nH]c(=O)[nH]c1=O', ['8', '16']], ['[5*]N1CCc2onc([14*])c2C1', '[16*]c1cccc(F)c1', ['14', '16']]] |
Cc1c(C)n(Cc2ccco2)c2ncn3nc(-c4cccnc4)nc3c12 | {
"ESOL (logS)": -5.874601800000001,
"LogP": 3.399140000000002,
"Molecular Weight": 344.37800000000004,
"QED": 0.5013842256446632
} | C19H16N6O | ['[9*]n1c(C)c(C)c2c1ncn1nc([14*])nc21', '[8*]C[8*]', '[14*]c1ccco1', '[16*]c1cccnc1'] | [['[8*]C[8*]', '[9*]n1c(C)c(C)c2c1ncn1nc([14*])nc21', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1c(C)c(C)c2c1ncn1nc([14*])nc21', '[16*]c1cccnc1', ['14', '16']]] |
CCOc1ccc(C(=O)CN2CCOCC2)c(C)c1C | {
"ESOL (logS)": -6.392391999999999,
"LogP": 2.21704,
"Molecular Weight": 277.3639999999999,
"QED": 0.7736090812286709
} | C16H23NO3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1C', '[4*]CC([6*])=O', '[5*]N1CCOCC1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(C)c1C', ['3', '16']], ['[4*]CC([6*])=O', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc([16*])c(C)c1C', ['6', '16']]] |
CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)N4CC[C@@H]5CC[C@H](C4)N5)cn3)nc2n1C1CCCC1 | {
"ESOL (logS)": -8.108841600000005,
"LogP": 3.353300000000001,
"Molecular Weight": 502.6230000000004,
"QED": 0.5507944821767603
} | C27H34N8O2 | ['[5*]N(C)C', '[1*]C([6*])=O', '[9*]n1c([14*])cc2cnc([14*])nc21', '[5*]N[5*]', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N1CC[C@@H]2CC[C@H](C1)N2', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CC[C@@H]2CC[C@H](C1)N2', ['1', '5']], ['[5*]N[5*]', '[9*]n1c([14*])cc2cnc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1c([14*])cc2cnc([14*])nc21', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(... |
CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C | {
"ESOL (logS)": -6.831478200000004,
"LogP": 4.174800000000004,
"Molecular Weight": 430.5410000000002,
"QED": 0.5521271229412503
} | C25H34O6 | ['[1*]C(C)=O', '[3*]O[3*]', '[15*][C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc([16*])c(C=O)c2O3)C1(C)C', '[8*]CO'] | [['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc([16*])c(C=O)c2O3)C1(C)C', ['3', '15']], ['[8*]CO', '[15*][C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc([16*])c(C=O)c2O3)C1(C)C', ['8', '16']]] |
Cc1cccc(CNC(=O)NCc2ncn(C)n2)c1 | {
"ESOL (logS)": -4.719180199999999,
"LogP": 1.1229200000000001,
"Molecular Weight": 259.313,
"QED": 0.8640256990142161
} | C13H17N5O | ['[16*]c1cccc(C)c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ncn(C)n1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1cccc(C)c1', ['8', '16']]] |
N#Cc1csc(C(=O)NCc2nc(-c3cccs3)no2)c1 | {
"ESOL (logS)": -5.9100818,
"LogP": 2.6612800000000005,
"Molecular Weight": 316.367,
"QED": 0.7985956464715136
} | C13H8N4O2S2 | ['[14*]c1cc(C#N)cs1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc(C#N)cs1', ['6', '14']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cccs1', ['14', '14']]] |
CN(C(=O)CSc1nnc(-c2cccs2)o1)C1CC1 | {
"ESOL (logS)": -6.557341800000001,
"LogP": 2.511000000000001,
"Molecular Weight": 295.3890000000001,
"QED": 0.7932440535397796
} | C12H13N3O2S2 | ['[5*]N([5*])C', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[14*]c1cccs1', '[15*]C1CC1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N([5*])C', '[15*]C1CC1', ['5', '15']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1cccs1', ['14', '14']]] |
Cc1cc(C)n2nc(C)c(C(=O)N(C)Cc3ccccc3Cl)c2n1 | {
"ESOL (logS)": -6.177046800000001,
"LogP": 3.580160000000003,
"Molecular Weight": 342.83000000000004,
"QED": 0.7306443955644135
} | C18H19ClN4O | ['[16*]c1c(C)nn2c(C)cc(C)nc12', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)nn2c(C)cc(C)nc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
CC(=O)N1CCC(CC[C@@H](NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCC2CCNCC2)C(=O)NCc2ccc(C(=N)N)cc2)CC1 | {
"ESOL (logS)": -16.548177900000002,
"LogP": 2.378370000000004,
"Molecular Weight": 681.904,
"QED": 0.11597045745278076
} | C35H51N7O5S | ['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)[C@H]([4*])CC[8*]', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[8*]', '[15*]C1CCNCC1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(C(=N)N)cc1'] | [['[1*]C(C)=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']]... |
Cc1ccccc1OCC(=O)Nc1ccc(NC(=O)NC(C)C)cc1 | {
"ESOL (logS)": -8.2324728,
"LogP": 3.5424200000000017,
"Molecular Weight": 341.41100000000006,
"QED": 0.7516863280840808
} | C19H23N3O3 | ['[16*]c1ccccc1C', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[... |
N#CCCN(CCC(F)(F)F)C(=O)c1cnc(C2CCCO2)s1 | {
"ESOL (logS)": -8.184458800000002,
"LogP": 3.302880000000002,
"Molecular Weight": 347.36200000000014,
"QED": 0.791821730303566
} | C14H16F3N3O2S | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[4*]CCC(F)(F)F', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
COc1ccc(COC(=O)N/N=C2/C[C@@H](O)[C@@H](O)[C@@H]3[C@@H]4C(=O)N(C(C)(C)C)C(=O)[C@H]4CC[C@@H]23)cc1 | {
"ESOL (logS)": -6.248972600000002,
"LogP": 1.8287999999999995,
"Molecular Weight": 487.55300000000034,
"QED": 0.43510315691605317
} | C25H33N3O7 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([10*])C(=O)[C@H]3CC[C@@H]12', '[8*]C(C)(C)C'] | [['[1*]C(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([10*])C(=O)[C@H]3CC[C@@H]12', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C(C)(C)C', '[1*]C(=O)N/N=C1/C[C@@H](O)[C@@H](O)[C@@H]2[C@@H]3C(=O)N([10*])C(=O)[C@H]3CC[C@@H]12', ['8', '10']]... |
CNC(=O)NC(=O)CC[NH+](C)[C@H]1CCCN(c2ccccc2)C1 | {
"ESOL (logS)": -5.134413800000002,
"LogP": 0.015800000000002035,
"Molecular Weight": 319.42900000000003,
"QED": 0.7165794383383831
} | C17H27N4O2+ | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*][NH+]([5*])C', '[5*]N1CCC[C@H]([15*])C1', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*][NH+]([5*])C', ['4', '5']], ['[5*]N1CCC[C@H]([15*])C1', '[16*]c1ccccc1', ['5', '16']], ['[5*][NH+]([5*])C', '[5*]N1CCC[C@H]([15*])C1', ['5', '15']]] |
CC(C)(C)OC(=O)N1CCC2(CC1)N=C(N)N=C(N)N2c1cccc(Cl)c1 | {
"ESOL (logS)": -4.007382200000001,
"LogP": 2.5166000000000013,
"Molecular Weight": 392.8910000000001,
"QED": 0.7625651297336061
} | C18H25ClN6O2 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC2(CC1)N=C(N)N=C(N)N2[5*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC2(CC1)N=C(N)N=C(N)N2[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N1CCC2(CC1)N=C(N)N=C(N)N2[5*]', '[16*]c1cccc(Cl)c1', ['5', '16']]] |
COc1cc(O)c(-c2cc(-c3ccccc3)n(-c3ccccc3)n2)c(OC)c1OC | {
"ESOL (logS)": -9.423941000000003,
"LogP": 4.937700000000005,
"Molecular Weight": 402.45000000000016,
"QED": 0.4949595158285843
} | C24H22N2O4 | ['[3*]OC', '[16*]c1cc(O)c([16*])c([16*])c1[16*]', '[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1cc(O)c([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(O)c([16*])c([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc(O)c([16*])c([16*])c1[16*]', ['3', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc([14*])cc1[14*]', '[16*]c1cc(O)c([16*])c([16*])c1[16*]', [... |
CNC(=O)N1CCCC(c2cccc(C(=O)N3CCCCCC3)c2)C1 | {
"ESOL (logS)": -5.281128200000003,
"LogP": 3.2216000000000022,
"Molecular Weight": 343.47100000000023,
"QED": 0.8962676115873477
} | C20H29N3O2 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N1CCCCCC1'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCCC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[5*]N1CCCC([15*])C1', '[16*]c1cccc([16*])c1', ['15', '16']]] |
C[N+]1(CCOCCOCCN)CC23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c6c6c%22c%22c%20c(c%15%19)c%13c(c%129)c%22c86)C5C5C6c8c9c(c-%17c%12c8C5C%23C%21C%12%18)C5c8c-9c(c2c-%10c8C%112C[N+](C)(CCOCCOCCN)CC%142C%165)C46)C73C1 | {
"ESOL (logS)": -25.08489159999999,
"LogP": 11.198799999999991,
"Molecular Weight": 1109.2979999999995,
"QED": 0.056933761616773916
} | C78H52N4O4+2 | ['[5*][N+]1(C)CC23C4=C5c6c7c8c9c(c%10c%11c%12c%13c%14c%15c%16c%17c%18c%19c%20c%21c%22c%23c(c6c6c%22c%22c%20c(c%15%19)c%13c(c%129)c%22c86)C5C5C6c8c9c(c-%17c%12c8C5C%23C%21C%12%18)C5c8c-9c(c2c-%10c8C%112C[N+]([5*])(C)CC%142C%165)C46)C73C1', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CCN', '[4*]CC[4*]', '[... | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCN', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CCN', ['3', '4']... |
CCCC1CCC(NC(=O)c2ccc(=O)n(CCC)n2)CC1 | {
"ESOL (logS)": -7.571076400000001,
"LogP": 2.742000000000001,
"Molecular Weight": 305.4220000000001,
"QED": 0.8786450982608719
} | C17H27N3O2 | ['[8*]CCC', '[15*]C1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', '[8*]CCC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[9*]n1nc([14*])ccc1=O', ['6', '14']], ['[8*]CCC', '[9*]n1nc([14*])ccc1=O', ['8', '9']], ['[8*]CCC', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
CN(Cc1ccc(F)cc1)C(=O)COc1ccc(C(N)=O)cc1 | {
"ESOL (logS)": -7.2133184,
"LogP": 1.9620000000000002,
"Molecular Weight": 316.33200000000005,
"QED": 0.885233151556682
} | C17H17FN2O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']]] |
COC(=O)C(C)NP(=O)(OCC1OC(n2cc(C)c(=O)n(CCCBr)c2=O)CC1N=[N+]=[N-])Oc1ccccc1 | {
"ESOL (logS)": -14.727821600000002,
"LogP": 3.4246200000000018,
"Molecular Weight": 629.4050000000002,
"QED": 0.08689946267515875
} | C23H30BrN6O8P | ['[3*]OC', '[1*]C(=O)C(C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', '[13*]C1CC(N=[N+]=[N-])C([13*])O1', '[9*]n1cc(C)c(=O)n([9*])c1=O', '[8*]CCCBr', '[16*]c1ccccc1'] | [['[1*]C(=O)C(C)NP(=O)(O[3*])O[3*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C(C)NP(=O)(O[3*])O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C(=O)C(C)NP(=O)(O[3*])O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[8*]CCCBr', '[9*]n1cc(C)c(=O)n([9*])c1=O', ['8', '9']], ['[4*]C[8*]', '[13*]C1CC(N=[N+]=[N-])C([13*])O1', ['8', '13']], ['[9*]n1c... |
COc1ccc2c(c1)oc(=O)c1c(C)nn(-c3cc(C)ccc3C)c12 | {
"ESOL (logS)": -5.624553800000001,
"LogP": 4.065760000000003,
"Molecular Weight": 334.37500000000006,
"QED": 0.5186581054997957
} | C20H18N2O3 | ['[3*]OC', '[9*]n1nc(C)c2c(=O)oc3cc([16*])ccc3c21', '[16*]c1cc(C)ccc1C'] | [['[3*]OC', '[9*]n1nc(C)c2c(=O)oc3cc([16*])ccc3c21', ['3', '16']], ['[9*]n1nc(C)c2c(=O)oc3cc([16*])ccc3c21', '[16*]c1cc(C)ccc1C', ['9', '16']]] |
COc1ccccc1OCCC(=O)N1CCOCC1C1CC1 | {
"ESOL (logS)": -7.233263799999999,
"LogP": 2.1014999999999997,
"Molecular Weight": 305.37399999999997,
"QED": 0.80738459978941
} | C17H23NO4 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[1*]C(=O)CC[4*]', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)[C@H](C)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(O)[C@@H]1NC(C)=O)C(N)=O)OC(=O)CCCCCCCCCCCCCCC.O.[Na+] | {
"ESOL (logS)": -45.21764099999999,
"LogP": 1.3095999999999919,
"Molecular Weight": 1277.5150000000006,
"QED": 0.01793664034642167
} | C59H110N6NaO20P | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', '[4*]CC([4*])C[4*]', '[3*]OP(=O)([O-])O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)CC[C@@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])C', '[3*]O[3*]', '[13*][C@H]1OC(O)[C@H]([15*])[C@@H]([15*])[... | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[C@@H]([4*])C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1'... |
CNc1c(NC(=O)c2ccccc2C)c(=O)oc2ccccc12 | {
"ESOL (logS)": -5.714804000000001,
"LogP": 3.3954200000000023,
"Molecular Weight": 308.337,
"QED": 0.7275146499020267
} | C18H16N2O3 | ['[5*]NC', '[16*]c1c([16*])c2ccccc2oc1=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]NC', '[16*]c1c([16*])c2ccccc2oc1=O', ['5', '16']], ['[5*]N[5*]', '[16*]c1c([16*])c2ccccc2oc1=O', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']]] |
COc1ccc(-c2cc(C)nc(N)n2)cc1Br | {
"ESOL (logS)": -4.581094,
"LogP": 2.80532,
"Molecular Weight": 294.152,
"QED": 0.9248377676128131
} | C12H12BrN3O | ['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', '[14*]c1cc(C)nc(N)n1'] | [['[3*]OC', '[16*]c1ccc([16*])c(Br)c1', ['3', '16']], ['[14*]c1cc(C)nc(N)n1', '[16*]c1ccc([16*])c(Br)c1', ['14', '16']]] |
CC(=O)N[C@H]1CC[C@@H](N2CC(NC(=O)CNc3ncnc4ccc(C(F)(F)F)cc34)C2)CC1 | {
"ESOL (logS)": -8.020016400000001,
"LogP": 2.3082000000000003,
"Molecular Weight": 464.4920000000002,
"QED": 0.6069961893185524
} | C22H27F3N6O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[15*][C@H]1CC[C@@H]([15*])CC1', '[5*]N1CC([15*])C1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', '[8*]C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2ccc([16*])cc12', ['5', '14']], ['[5*]N[5*]', '[15*][C@H]1CC[C@@H]([15*])CC1', ['5', '15']], ['[5*]N1CC([15*])C1', '[15*][C@H]1CC[C@@H]([15*])CC1', ['5', '15']], ... |
CC[N+](C)(CC)CCSP1(=O)OCCCO1 | {
"ESOL (logS)": -7.4128318,
"LogP": 2.7510000000000012,
"Molecular Weight": 268.33899999999994,
"QED": 0.547929921017678
} | C10H23NO3PS+ | ['[4*]CC', '[5*][N+]([5*])([5*])C', '[4*]CC', '[4*]CC[4*]', '[11*]SP1(=O)OCCCO1'] | [['[4*]CC', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]CC', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]CC[4*]', '[5*][N+]([5*])([5*])C', ['4', '5']], ['[4*]CC[4*]', '[11*]SP1(=O)OCCCO1', ['4', '11']]] |
CCc1ccc(C2C3C(=O)c4ccccc4C3=Nc3ncnn32)cc1 | {
"ESOL (logS)": -5.153309,
"LogP": 3.376800000000001,
"Molecular Weight": 328.375,
"QED": 0.7244056210001557
} | C20H16N4O | ['[8*]CC', '[16*]c1ccc(C2C3C(=O)c4ccccc4C3=Nc3ncnn32)cc1'] | [['[8*]CC', '[16*]c1ccc(C2C3C(=O)c4ccccc4C3=Nc3ncnn32)cc1', ['8', '16']]] |
COc1cc(/C=C/C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@]3(C)[C@](O)(C(C)=O)CC[C@]43O)C2)cc(OC)c1 | {
"ESOL (logS)": -13.180442000000005,
"LogP": 5.2655000000000065,
"Molecular Weight": 680.8350000000002,
"QED": 0.1790915257567418
} | C39H52O10 | ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@@H]2C[C@@H]([15*])[C@@]2(C)[C@]3(O)CC[C@]2([15*])O)C1', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=C(C)C(C)C', '[6*]C(C)=O', '[3*]OC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@@H]2C[C@@H]([15*])[C@@]2(C)[C@]3(O)CC[C@]2([15*])O)C1', ['3', '15']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@]3(O)[C@@H]2C[C@@H]([15*])[C@@]2(C)[C@]3(O)CC[C@]2([15*])O)... |
CC(C)[C@H](NCP(=O)(O)O)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O | {
"ESOL (logS)": -10.734846800000001,
"LogP": 2.2149,
"Molecular Weight": 434.42900000000014,
"QED": 0.36182051806772536
} | C21H27N2O6P | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]NCP(=O)(O)O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]NCP(=O)(O)O', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
O=C(NO)c1cn(Cc2ccccc2)nn1 | {
"ESOL (logS)": -3.2315412,
"LogP": 0.44540000000000024,
"Molecular Weight": 218.21600000000004,
"QED": 0.5785143225466226
} | C10H10N4O2 | ['[6*]C(=O)NO', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[6*]C(=O)NO', '[9*]n1cc([14*])nn1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COn1c(N2CCCC2c2ccc(C(F)(F)F)cc2)nc2c(c1=O)CN(C(=O)c1ccc(Cl)cc1)CC2 | {
"ESOL (logS)": -8.552047000000002,
"LogP": 4.513900000000004,
"Molecular Weight": 532.95,
"QED": 0.4943666474758804
} | C26H24ClF3N4O3 | ['[5*]N1CCc2nc([14*])n(OC)c(=O)c2C1', '[5*]N1CCCC1[13*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N1CCc2nc([14*])n(OC)c(=O)c2C1', ['1', '5']], ['[5*]N1CCCC1[13*]', '[5*]N1CCc2nc([14*])n(OC)c(=O)c2C1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[5*]N1CCCC1[13*]', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
Cc1cnn(C2CCCC2)c1NC(=O)NCc1c[nH]c(=O)[nH]c1=O | {
"ESOL (logS)": -4.8997564,
"LogP": 1.00492,
"Molecular Weight": 332.36400000000003,
"QED": 0.6664305505907827
} | C15H20N6O3 | ['[9*]n1ncc(C)c1[14*]', '[15*]C1CCCC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1c[nH]c(=O)[nH]c1=O'] | [['[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*]', '[9*]n1ncc(C)c1[14*]', ['5', '14']], ['[4*]C[8*]', '[16*]c1c[nH]c(=O)[nH]c1=O', ['8', '16']], ['[9*]n1ncc(C)c1[14*]', '[15*]C1CCCC1', ['9', '15']]] |
CCc1nnc2c(NCc3ccco3)nc3ccccc3n12 | {
"ESOL (logS)": -6.074996000000001,
"LogP": 3.0450000000000017,
"Molecular Weight": 293.33000000000004,
"QED": 0.6260714222495617
} | C16H15N5O | ['[8*]CC', '[14*]c1nc2ccccc2n2c([14*])nnc12', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccccc2n2c([14*])nnc12', ['5', '14']], ['[8*]CC', '[14*]c1nc2ccccc2n2c([14*])nnc12', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
COc1ccc(-n2cc(C3CC4=C(O3)C(=O)c3ccccc3C4=O)nn2)cc1 | {
"ESOL (logS)": -5.847359600000001,
"LogP": 3.0706000000000007,
"Molecular Weight": 373.36800000000005,
"QED": 0.701625181248241
} | C21H15N3O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1cc([14*])nn1', '[13*]C1CC2=C(O1)C(=O)c1ccccc1C2=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1cc([14*])nn1', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[13*]C1CC2=C(O1)C(=O)c1ccccc1C2=O', '[9*]n1cc([14*])nn1', ['13', '14']]] |
COc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)cc1C(=O)N(C)C | {
"ESOL (logS)": -9.997776500000004,
"LogP": 4.247290000000002,
"Molecular Weight": 456.44900000000024,
"QED": 0.40629830319635574
} | C23H22F2N4O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[14*]c1nc([14*])c(F)c(C)c1F', '[3*]O[3*]', '[16*]c1cccc(C(=N)N)c1', '[1*]C([6*])=O', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]O[3*]', '[14*]c1nc([14*])c(F)c(C)c1F', ['3', '14']], ['[3*]O[3*]', '[14*]c1nc([14*])c(F)c(C)c1F', ['3', '14']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(C(=N)N)c1', ['3... |
CO[C@@]12CCN(Cc3ccccc3)C[C@H]1[C@H](c1ccc(Cl)cc1Cl)C(C#N)=C(N)O2 | {
"ESOL (logS)": -8.098548800000003,
"LogP": 4.665880000000004,
"Molecular Weight": 444.3620000000002,
"QED": 0.742603581206091
} | C23H23Cl2N3O2 | ['[3*]OC', '[5*]N1CC[C@@]2([15*])OC(N)=C(C#N)[C@@H]([15*])[C@@H]2C1', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1Cl'] | [['[3*]OC', '[5*]N1CC[C@@]2([15*])OC(N)=C(C#N)[C@@H]([15*])[C@@H]2C1', ['3', '13']], ['[4*]C[8*]', '[5*]N1CC[C@@]2([15*])OC(N)=C(C#N)[C@@H]([15*])[C@@H]2C1', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CC[C@@]2([15*])OC(N)=C(C#N)[C@@H]([15*])[C@@H]2C1', '[16*]c1ccc(Cl)cc1Cl', ['15', '16']]] |
COc1ccc(CCN2CCN(c3ncccn3)CC2)cc1N | {
"ESOL (logS)": -5.9233340000000005,
"LogP": 1.4320999999999997,
"Molecular Weight": 313.40500000000014,
"QED": 0.8424674998725545
} | C17H23N5O | ['[3*]OC', '[16*]c1ccc([16*])c(N)c1', '[4*]CC[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1ncccn1'] | [['[3*]OC', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncccn1', ['5', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c(N)c1', ['8', '16']]] |
O=C(NCCc1nccs1)N1CCC(n2cccc2)CC1 | {
"ESOL (logS)": -5.953691800000001,
"LogP": 2.533800000000001,
"Molecular Weight": 304.4190000000001,
"QED": 0.943428346527421
} | C15H20N4OS | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nccs1', '[5*]N1CCC([15*])CC1', '[9*]n1cccc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nccs1', ['8', '14']], ['[9*]n1cccc1', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
COc1cccc(N(C)S(=O)(=O)c2cc(C)sc2C)n1 | {
"ESOL (logS)": -6.0409724,
"LogP": 2.5936400000000006,
"Molecular Weight": 312.416,
"QED": 0.8704484106076447
} | C13H16N2O3S2 | ['[3*]OC', '[14*]c1cccc([14*])n1', '[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(C)sc1C'] | [['[3*]OC', '[14*]c1cccc([14*])n1', ['3', '14']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc(C)sc1C', ['5', '12']], ['[5*]N([5*])C', '[14*]c1cccc([14*])n1', ['5', '14']]] |
COc1ccc(OC)c(CCNCc2ccco2)c1 | {
"ESOL (logS)": -7.9665232,
"LogP": 2.629100000000001,
"Molecular Weight": 261.32099999999997,
"QED": 0.7780915430193109
} | C15H19NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[4*]CC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
O=C(c1cc2ccccc2oc1=O)N1CCc2ccccc2C1 | {
"ESOL (logS)": -4.159709600000001,
"LogP": 2.991500000000002,
"Molecular Weight": 305.333,
"QED": 0.6494336836577141
} | C19H15NO3 | ['[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', '[5*]N1CCc2ccccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2oc1=O', ['6', '16']]] |
COc1cccc(OC)c1OC(=O)C(CCSC)N1CCCCCCC1 | {
"ESOL (logS)": -10.247645600000004,
"LogP": 3.9970000000000034,
"Molecular Weight": 381.5380000000003,
"QED": 0.5010807361013431
} | C20H31NO4S | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[3*]OC', '[3*]O[3*]', '[1*]C(=O)C([4*])CC[4*]', '[11*]SC', '[5*]N1CCCCCCC1'] | [['[1*]C(=O)C([4*])CC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[1*]C(=O)C([4*])CC[4*]', '[5*]N1CCCCCCC1', ['4', '5']], ['[1*]C(=O)C([4*])CC[4*]', '[11*]SC', ['4',... |
CC(C)Oc1ccc(Cl)cc1C(=O)N(C)Cc1cccnc1 | {
"ESOL (logS)": -7.709056800000001,
"LogP": 3.794400000000002,
"Molecular Weight": 318.804,
"QED": 0.8419066717609807
} | C17H19ClN2O2 | ['[4*]C(C)C', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CC1Cc2cccc3c(=O)c(C(=O)Nc4ccccc4Cl)cn1c23 | {
"ESOL (logS)": -5.691831800000001,
"LogP": 4.024300000000003,
"Molecular Weight": 338.794,
"QED": 0.7667631884577137
} | C19H15ClN2O2 | ['[16*]c1cn2c3c(cccc3c1=O)CC2C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cn2c3c(cccc3c1=O)CC2C', ['6', '16']]] |
COc1cc2c(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)ncnc2cc1OCCCN1CCOCC1 | {
"ESOL (logS)": -13.298055400000003,
"LogP": 4.259900000000003,
"Molecular Weight": 552.6320000000002,
"QED": 0.26378316603006335
} | C27H29FN6O4S | ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc(F)c1', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]OC', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[3*]O[3*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['3', '16']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncnc2cc([16*])c([16*])cc12', ['5', '14... |
O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3cccc(Cl)c3)o2)SC1=S | {
"ESOL (logS)": -8.279829600000001,
"LogP": 4.275900000000002,
"Molecular Weight": 393.8730000000001,
"QED": 0.6036465367102922
} | C17H12ClNO4S2 | ['[8*]CCC(=O)O', '[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc([14*])o1', '[16*]c1cccc(Cl)c1'] | [['[7*]=C1SC(=S)N([10*])C1=O', '[7*]=Cc1ccc([14*])o1', ['7', '7']], ['[8*]CCC(=O)O', '[7*]=C1SC(=S)N([10*])C1=O', ['8', '10']], ['[7*]=Cc1ccc([14*])o1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CCOC(=O)NC(CNC(=O)c1cn(C)cn1)CC(C)C | {
"ESOL (logS)": -7.2212412,
"LogP": 1.3106999999999993,
"Molecular Weight": 296.37100000000004,
"QED": 0.7941890137522133
} | C14H24N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])CC(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cn(C)cn1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CC([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn(C)cn1', ['6', '14']]] |
COC(=O)c1cc(-c2cccc(C)c2)c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2 | {
"ESOL (logS)": -8.385680400000002,
"LogP": 6.1167200000000035,
"Molecular Weight": 441.31400000000014,
"QED": 0.49874765842704916
} | C23H18Cl2N2O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cc([16*])c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2', '[16*]c1cccc(C)c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2', ['6', '16']], ['[16*]c1cc([16*])c2c(c1)N(c1c(Cl)cccc1Cl)C(=O)NC2', '[16*]c1cccc(C)c1', ['16', '16']]] |
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