smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COC1C=C[C@@H](N(O)c2cc(C)on2)C1 | {
"ESOL (logS)": -3.9263801999999997,
"LogP": 1.52212,
"Molecular Weight": 210.23299999999998,
"QED": 0.6051409139487633
} | C10H14N2O3 | ['[3*]OC', '[15*]C1C=C[C@@H](N(O)c2cc(C)on2)C1'] | [['[3*]OC', '[15*]C1C=C[C@@H](N(O)c2cc(C)on2)C1', ['3', '15']]] |
Cc1cccc(CN2CCOC(CCNS(=O)(=O)C3CC3)C2)n1 | {
"ESOL (logS)": -7.3981718,
"LogP": 1.06272,
"Molecular Weight": 339.4610000000001,
"QED": 0.8042818328114866
} | C16H25N3O3S | ['[14*]c1cccc(C)n1', '[4*]C[8*]', '[5*]N1CCOC([13*])C1', '[4*]CC[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1'] | [['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[4*]CC[8*]', '[5*]N1CCOC([13*])C1', ['8', '13']], ['[4*]C[8*]', '[14*]c1cccc(C)n1', ['8', '14']]] |
CS(=O)c1ccc(CNC(=O)NC2CCc3c(F)cccc32)cc1 | {
"ESOL (logS)": -6.605221400000001,
"LogP": 3.049800000000002,
"Molecular Weight": 346.427,
"QED": 0.8938919364082092
} | C18H19FN2O2S | ['[16*]c1ccc(S(C)=O)cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]NC1CCc2c(F)cccc21'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]NC1CCc2c(F)cccc21', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(S(C)=O)cc1', ['8', '16']]] |
CC(C)N(C)S(=O)(=O)NCCc1csc(N2CCCC2)n1 | {
"ESOL (logS)": -7.605521000000001,
"LogP": 1.4604000000000001,
"Molecular Weight": 332.4950000000002,
"QED": 0.820867182746166
} | C13H24N4O2S2 | ['[4*]C(C)C', '[5*]NS(=O)(=O)N([5*])C', '[4*]CC[8*]', '[14*]c1csc([14*])n1', '[5*]N1CCCC1'] | [['[4*]C(C)C', '[5*]NS(=O)(=O)N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[5*]NS(=O)(=O)N([5*])C', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1csc([14*])n1', ['5', '14']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']]] |
CC(C)C(NC(=O)c1cnc(C2CCCO2)s1)c1ccccc1 | {
"ESOL (logS)": -7.855479600000002,
"LogP": 4.121700000000003,
"Molecular Weight": 330.453,
"QED": 0.8969019049168859
} | C18H22N2O2S | ['[4*]C([8*])C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc([14*])s1', '[13*]C1CCCO1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnc([14*])s1', ['6', '14']], ['[4*]C([8*])C(C)C', '[16*]c1ccccc1', ['8', '16']], ['[13*]C1CCCO1', '[14*]c1cnc([14*])s1', ['13', '14']]] |
CCC(CO)NC(=O)c1cc(Cl)c(OC)c(OC)c1 | {
"ESOL (logS)": -6.838483599999999,
"LogP": 1.8579,
"Molecular Weight": 287.743,
"QED": 0.8379019861056193
} | C13H18ClNO4 | ['[4*]C(CC)CO', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c(Cl)c1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['3', '16']], ['[4*]C(CC)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c(Cl)c1', ['6', '16']]] |
COc1ccccc1OC(=O)C(C)Oc1cccc([C@H]2O[C@@H]3O[C@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@]53OO4)c1 | {
"ESOL (logS)": -10.865942400000005,
"LogP": 5.9911000000000065,
"Molecular Weight": 538.6370000000004,
"QED": 0.25202822262826813
} | C31H38O8 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[13*][C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[13*][C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3'... |
Cc1ccc(S(=O)(=O)NNC(=O)CCC(=O)Nc2ccc(C)cc2C)cc1 | {
"ESOL (logS)": -8.447121200000002,
"LogP": 2.34026,
"Molecular Weight": 389.4770000000001,
"QED": 0.6323016096001939
} | C19H23N3O4S | ['[1*]C(=O)CCC(=O)NNS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C(=O)CCC(=O)NNS(=O)(=O)c1ccc(C)cc1', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1C', ['5', '16']]] |
OC[C@H]1O[C@@H](n2cnc3c(NC4CC4c4ccccc4)ncnc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -5.3147836,
"LogP": 0.40579999999999955,
"Molecular Weight": 383.4080000000001,
"QED": 0.49908291759665635
} | C19H21N5O4 | ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[9*]n1cnc2c([14*])ncnc21', '[5*]N[5*]', '[15*]C1CC1[15*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1[15*]', ['5', '15']], ['[8*]CO', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1', ['15', '16']]] |
CCc1ccc(OCC(=O)N2CCC3(CC2)OCCO3)cc1 | {
"ESOL (logS)": -5.685097799999999,
"LogP": 1.9933,
"Molecular Weight": 305.37399999999997,
"QED": 0.8534144588106143
} | C17H23NO4 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)OCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC2(CC1)OCCO2', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=c1cc(SCn2cnc3ccccc3c2=O)sc2ccccc12 | {
"ESOL (logS)": -6.1934840000000015,
"LogP": 3.7212000000000023,
"Molecular Weight": 352.44000000000005,
"QED": 0.5274165338747806
} | C18H12N2O2S2 | ['[14*]c1cc(=O)c2ccccc2s1', '[8*]CS[11*]', '[9*]n1cnc2ccccc2c1=O'] | [['[8*]CS[11*]', '[9*]n1cnc2ccccc2c1=O', ['8', '9']], ['[8*]CS[11*]', '[14*]c1cc(=O)c2ccccc2s1', ['11', '14']]] |
O=C(CN1CCc2c([nH]c3ccccc23)C1c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -8.023005800000004,
"LogP": 4.998300000000004,
"Molecular Weight": 366.46400000000006,
"QED": 0.5161516887112154
} | C25H22N2O | ['[4*]CC([6*])=O', '[5*]N1CCc2c([nH]c3ccccc23)C1c1ccccc1', '[16*]c1ccccc1'] | [['[4*]CC([6*])=O', '[5*]N1CCc2c([nH]c3ccccc23)C1c1ccccc1', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCOC(=O)c1c(SCCO)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O | {
"ESOL (logS)": -9.362754700000002,
"LogP": 3.6187900000000024,
"Molecular Weight": 428.53500000000014,
"QED": 0.2682009495505521
} | C21H20N2O4S2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c(=O)n([9*])c1=S', '[11*]S[11*]', '[4*]CCO', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[4*]CCO', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[9*]n1c([14*])c([16*])c(=O)n([9*])c1=S', ['6', '16']], ['[9*]n1c([14*])c([16*])c(=O)n([9*])c1=S', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1c([14*])c([16*])c(=O)n([9*])c1=S', '[16*]... |
C[n+]1c2ccccc2c(Nc2ccccc2)c2ccccc21 | {
"ESOL (logS)": -5.830787000000003,
"LogP": 4.561100000000003,
"Molecular Weight": 285.37,
"QED": 0.4214943315867736
} | C20H17N2+ | ['[16*]c1c2ccccc2[n+](C)c2ccccc12', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[5*]N[5*]', '[16*]c1c2ccccc2[n+](C)c2ccccc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COCCOc1cccc(-c2cc(C)c(-c3nc(-c4c(F)cccc4Cl)nn3C)s2)c1 | {
"ESOL (logS)": -11.245683200000002,
"LogP": 6.003720000000005,
"Molecular Weight": 457.958,
"QED": 0.3190384347086806
} | C23H21ClFN3O2S | ['[3*]OC', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[14*]c1cc(C)c([14*])s1', '[14*]c1nc([14*])n(C)n1', '[16*]c1c(F)cccc1Cl'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[14*]c1cc(C)c([14*])s1', '[14*]c1nc([14*])n(C)n1', ['14', '14']], ['[14*]c1cc(C)c([14*])s1', '[16*]c1cccc([16*])c1', ['14', '16']], ['[14*]c1nc([14*])n(C)n1', '[16*]c1c(F)cccc1Cl', ['14'... |
CCCN1CCCC2(CCN(C(=O)CCCn3cncn3)C2)C1=O | {
"ESOL (logS)": -6.8422252,
"LogP": 1.3094,
"Molecular Weight": 333.43600000000004,
"QED": 0.7868045980062517
} | C17H27N5O2 | ['[8*]CCC', '[5*]N1CCC2(CCCN([10*])C2=O)C1', '[1*]C(=O)CCC[8*]', '[9*]n1cncn1'] | [['[1*]C(=O)CCC[8*]', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[9*]n1cncn1', ['8', '9']], ['[8*]CCC', '[5*]N1CCC2(CCCN([10*])C2=O)C1', ['8', '10']]] |
Cc1ccc(NC(=O)CSc2ccc(-c3ccco3)nn2)cc1 | {
"ESOL (logS)": -7.540203200000001,
"LogP": 3.775820000000002,
"Molecular Weight": 325.39300000000003,
"QED": 0.7231453638549469
} | C17H15N3O2S | ['[16*]c1ccc(C)cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ccc([14*])nn1', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1ccc([14*])nn1', ['11', '14']], ['[14*]c1ccc([14*])nn1', '[14*]c1ccco1', ['14', '14']]] |
CCCCc1ccc(NC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(CC(C)(C)N)cc3)cc2)cc1 | {
"ESOL (logS)": -13.403792200000003,
"LogP": 5.753800000000004,
"Molecular Weight": 494.66100000000023,
"QED": 0.28713327749963424
} | C27H34N4O3S | ['[8*]CCCC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]CC(C)(C)N'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*... |
N#Cc1c(O)c(/N=N/c2ccccc2F)c(=O)n2c1[nH]c1ccccc12 | {
"ESOL (logS)": -5.4102412000000015,
"LogP": 3.912580000000002,
"Molecular Weight": 347.3090000000001,
"QED": 0.5368125226392666
} | C18H10FN5O2 | ['N#Cc1c(O)c(/N=N/c2ccccc2F)c(=O)n2c1[nH]c1ccccc12'] | [] |
O=C(Nc1ccc(F)cc1)Nc1ccccc1N1CCCCC1 | {
"ESOL (logS)": -6.548731200000003,
"LogP": 4.460000000000003,
"Molecular Weight": 313.3760000000002,
"QED": 0.8784143134507222
} | C18H20FN3O | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCCCC1'] | [['[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', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCCCC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CCNC(=O)CNC(=O)c1ccc(C)c(C)c1O | {
"ESOL (logS)": -4.5070597999999995,
"LogP": 0.8749399999999994,
"Molecular Weight": 250.29799999999997,
"QED": 0.7417745050789395
} | C13H18N2O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1O'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1O', ['6', '16']]] |
Cc1ccccc1[C@H](C)NC(=O)N[C@@H]1CC(=O)N(C(C)(C)C)C1 | {
"ESOL (logS)": -5.499495200000001,
"LogP": 2.754620000000001,
"Molecular Weight": 317.4330000000001,
"QED": 0.9002749332741699
} | C18H27N3O2 | ['[16*]c1ccccc1C', '[4*][C@H]([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[10*]N1C[C@H]([15*])CC1=O', '[8*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[10*]N1C[C@H]([15*])CC1=O', ['5', '15']], ['[8*]C(C)(C)C', '[10*]N1C[C@H]([15*])CC1=O', ['8', '10']], ['[4*][C@H]([8*])C', '[16*]c1ccccc1C', ['8', '16']]] |
CCCCCn1cc(C(=O)c2cccc3ccccc23)c2cc(F)ccc21 | {
"ESOL (logS)": -10.380076800000003,
"LogP": 6.3548000000000044,
"Molecular Weight": 359.44400000000013,
"QED": 0.2901228134246935
} | C24H22FNO | ['[8*]CCCCC', '[9*]n1cc([16*])c2cc(F)ccc21', '[6*]C([6*])=O', '[16*]c1cccc2ccccc12'] | [['[6*]C([6*])=O', '[9*]n1cc([16*])c2cc(F)ccc21', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1cccc2ccccc12', ['6', '16']], ['[8*]CCCCC', '[9*]n1cc([16*])c2cc(F)ccc21', ['8', '9']]] |
CC(NC(=O)c1ccco1)C(=O)NCC1(C(C)C)CC1 | {
"ESOL (logS)": -6.904471399999999,
"LogP": 1.9502999999999997,
"Molecular Weight": 278.35200000000003,
"QED": 0.8351568195726558
} | C15H22N2O3 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1([15*])CC1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[4*]C[8*]', '[15*]C1([15*])CC1', ['8', '15']], ['[8*]C(C)C', '[15*]C1([15*])CC1', ['8', '... |
COCCNC(=O)CC(C#N)c1ccccc1Br | {
"ESOL (logS)": -7.336967199999999,
"LogP": 2.2089799999999995,
"Molecular Weight": 311.179,
"QED": 0.8194115850569134
} | C13H15BrN2O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)CC([8*])C#N', '[16*]c1ccccc1Br'] | [['[1*]C(=O)CC([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC([8*])C#N', '[16*]c1ccccc1Br', ['8', '16']]] |
CCOc1cccc(C2NC(=O)c3ccccc3N2)c1 | {
"ESOL (logS)": -5.2453812,
"LogP": 2.939400000000001,
"Molecular Weight": 268.316,
"QED": 0.8994982141107574
} | C16H16N2O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1cccc([16*])c1', '[13*]C1NC(=O)c2ccccc2N1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[13*]C1NC(=O)c2ccccc2N1', '[16*]c1cccc([16*])c1', ['13', '16']]] |
COc1ccc(-n2nc(C(=O)OCc3cnn(C)c3)cc2C)cc1 | {
"ESOL (logS)": -6.5376938,
"LogP": 2.27982,
"Molecular Weight": 326.35600000000005,
"QED": 0.6727545494822359
} | C17H18N4O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1nc([14*])cc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', ['6', '14']], ['[4*]C[8*]', '[16*]c1cnn(C)c1', ['8', '16']], ['[9*]n1nc([14*])cc1C', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1ccc(CSC[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CSCc2ccccc2)C(N)=O)cc1 | {
"ESOL (logS)": -29.024343200000008,
"LogP": 2.011600000000012,
"Molecular Weight": 1026.2959999999998,
"QED": 0.03501195898085923
} | C52H67N9O9S2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[11*]S[11*]', '[1*]C(=O)[C@@H](N)C[4*]', '[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(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*... | [['[1*]C(=O)[C@@H](N)C[4*]', '[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(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', [... |
Cc1nc(CC(=O)NCc2ccccc2)sc1C(=O)NCC(C)C | {
"ESOL (logS)": -8.4645202,
"LogP": 2.696220000000001,
"Molecular Weight": 345.46800000000013,
"QED": 0.8103804788948955
} | C18H23N3O2S | ['[14*]c1nc(C)c([14*])s1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[1*]C(=O)C[8*]', '[14*]c1nc(C)c([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1', [... |
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)CC(F)(F)C1 | {
"ESOL (logS)": -7.0997020000000015,
"LogP": 3.219100000000001,
"Molecular Weight": 483.4950000000003,
"QED": 0.49116401128633297
} | C20H21F4N7OS | ['[14*]c1c([16*])cnn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c(N)s1', '[16*]c1c(F)cccc1F', '[5*]N1CC[C@@H](N)CC(F)(F)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CC[C@@H](N)CC(F)(F)C1', '[14*]c1c([16*])cnn1C', ['5', '14']], ['[5*]N[5*]', '[14*]c1c([16*])cnn1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c(N)s1', ['6', '14']], ['[14*]c1nc([14*])c(N)s1', '[16*]c1c(F)cccc1F', ['14', '16']]] |
Cc1ccc(S(=O)(=O)OC2C(C3COC(C)(C)O3)OC3OC(C)(C)OC32)cc1 | {
"ESOL (logS)": -6.1627478,
"LogP": 2.0968199999999992,
"Molecular Weight": 414.47600000000017,
"QED": 0.6922655881670459
} | C19H26O8S | ['[3*]OS(=O)(=O)c1ccc(C)cc1', '[15*]C1C(C2COC(C)(C)O2)OC2OC(C)(C)OC21'] | [['[3*]OS(=O)(=O)c1ccc(C)cc1', '[15*]C1C(C2COC(C)(C)O2)OC2OC(C)(C)OC21', ['3', '15']]] |
CCCCCCC1CN(c2ccccc2Cl)C(=O)O1 | {
"ESOL (logS)": -8.815482600000003,
"LogP": 4.635600000000004,
"Molecular Weight": 281.7830000000001,
"QED": 0.7112685526917326
} | C15H20ClNO2 | ['[8*]CCCCCC', '[10*]N1CC([13*])OC1=O', '[16*]c1ccccc1Cl'] | [['[8*]CCCCCC', '[10*]N1CC([13*])OC1=O', ['8', '13']], ['[10*]N1CC([13*])OC1=O', '[16*]c1ccccc1Cl', ['10', '16']]] |
Cc1ccc(SCC(=O)Nc2nc(C)cs2)cc1 | {
"ESOL (logS)": -6.395258600000001,
"LogP": 3.4907400000000015,
"Molecular Weight": 278.40200000000004,
"QED": 0.870470396560851
} | C13H14N2OS2 | ['[16*]c1ccc(C)cc1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[14*]c1nc(C)cs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc(C)cs1', ['5', '14']], ['[11*]S[11*]', '[16*]c1ccc(C)cc1', ['11', '16']]] |
NC(=O)c1cccc(CNS(=O)(=O)Cc2ccccc2)c1 | {
"ESOL (logS)": -6.722313199999999,
"LogP": 1.4050999999999998,
"Molecular Weight": 304.371,
"QED": 0.8451700680325462
} | C15H16N2O3S | ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[8*]CS([12*])(=O)=O', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[8*]CS([12*])(=O)=O', ['5', '12']], ['[6*]C(N)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]CS([12*])(=O)=O', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cccc(-c2nnn3c2COC(CNS(=O)(=O)C2CC2)C3)c1 | {
"ESOL (logS)": -6.015749200000001,
"LogP": 1.2341199999999994,
"Molecular Weight": 348.42800000000017,
"QED": 0.8783377093152486
} | C16H20N4O3S | ['[16*]c1cccc(C)c1', '[13*]C1Cn2nnc([14*])c2CO1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[4*]C[8*]', '[13*]C1Cn2nnc([14*])c2CO1', ['8', '13']], ['[13*]C1Cn2nnc([14*])c2CO1', '[16*]c1cccc(C)c1', ['14', '16']]] |
COc1ccc(C(C)C)cc1CCNC(=O)CC#N | {
"ESOL (logS)": -7.1364068,
"LogP": 2.39098,
"Molecular Weight": 260.33699999999993,
"QED": 0.8538741436926292
} | C15H20N2O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(C)C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)CC#N'] | [['[1*]C(=O)CC#N', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CCCCNC1=C(c2ccccc2)C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -7.605295400000003,
"LogP": 3.8666000000000027,
"Molecular Weight": 305.37700000000007,
"QED": 0.8530658543023032
} | C20H19NO2 | ['[4*]CCCC', '[5*]NC1=C(c2ccccc2)C(=O)c2ccccc2C1=O'] | [['[4*]CCCC', '[5*]NC1=C(c2ccccc2)C(=O)c2ccccc2C1=O', ['4', '5']]] |
Cc1nc(C2CCCN2C(=O)c2ccc(S(C)(=O)=O)o2)no1 | {
"ESOL (logS)": -4.466791799999999,
"LogP": 1.35182,
"Molecular Weight": 325.34600000000006,
"QED": 0.8380174379196962
} | C13H15N3O5S | ['[14*]c1noc(C)n1', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[14*]c1ccc(S(C)(=O)=O)o1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(S(C)(=O)=O)o1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[14*]c1noc(C)n1', ['13', '14']]] |
N#Cc1ccccc1C1NCCc2c(N)cc(F)cc21 | {
"ESOL (logS)": -3.4915518,
"LogP": 2.5146800000000002,
"Molecular Weight": 267.30699999999996,
"QED": 0.7803644403322074
} | C16H14FN3 | ['N#Cc1ccccc1C1NCCc2c(N)cc(F)cc21'] | [] |
O=C(Nc1ccccc1)c1cc(C2COCCN2C(=O)CCCc2ccccc2)on1 | {
"ESOL (logS)": -9.650093200000002,
"LogP": 3.849700000000003,
"Molecular Weight": 419.48100000000017,
"QED": 0.6288184703876186
} | C24H25N3O4 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1', '[14*]c1cc([14*])on1', '[5*]N1CCOCC1[13*]', '[1*]C(=O)CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[5*]N1CCOCC1[13*]', '[14*]c1cc([14*])on1', ['13', '14']]] |
COc1cc(C(=O)NCCc2ccoc2)cc(OC)c1OC | {
"ESOL (logS)": -7.952123,
"LogP": 2.2779000000000007,
"Molecular Weight": 305.3300000000001,
"QED": 0.8495515288113982
} | C16H19NO5 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccoc1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c(... |
CCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nnc(CC(=O)O)s2)cc1 | {
"ESOL (logS)": -14.993802200000001,
"LogP": 4.045200000000002,
"Molecular Weight": 468.6010000000002,
"QED": 0.3555556396548135
} | C20H28N4O5S2 | ['[1*]C(=O)CCCCCCCCC', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[8*]CC(=O)O'] | [['[1*]C(=O)CCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[8*]CC(=O)O', '[14*]c1nnc([14*])s1', ['8', '14']]] |
Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)c(F)c(C(F)(F)F)c2)cc1Nc1ncnc2cnc(N3CCN(CC4CCN(C)CC4)CC3)nc12 | {
"ESOL (logS)": -12.675677599999997,
"LogP": 5.0976200000000045,
"Molecular Weight": 735.8349999999991,
"QED": 0.23634492218895523
} | C37H45F4N11O | ['[16*]c1ccc(C)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc([16*])c(F)c([16*])c1', '[5*]N1CCN(C)CC1', '[8*]C(F)(F)F', '[5*]N[5*]', '[14*]c1ncc2ncnc([14*])c2n1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[15*]C1CCN(C)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc2ncnc([14*])c2n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1ncc2ncnc([14*])c2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)c([16*])c1', ['5', '16']], ['[5*]N1CCN(C)CC1', '[16*]c1cc([16*])c(... |
CSc1ccc(C(=O)Cn2cccc(C)c2=O)cc1 | {
"ESOL (logS)": -5.9705710000000005,
"LogP": 2.761520000000001,
"Molecular Weight": 273.35699999999997,
"QED": 0.6349155475098749
} | C15H15NO2S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[6*]C(=O)C[8*]', '[9*]n1cccc(C)c1=O'] | [['[6*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1cccc(C)c1=O', ['8', '9']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CCc1nnc(SCCC(=O)Nc2ccc(F)cc2)n1N | {
"ESOL (logS)": -6.813103,
"LogP": 1.8142999999999998,
"Molecular Weight": 309.37,
"QED": 0.6276899277837302
} | C13H16FN5OS | ['[8*]CC', '[14*]c1nnc([14*])n1N', '[11*]S[11*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[8*]CC', '[14*]c1nnc([14*])n1N', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1N', ['11', '14']]] |
COc1ccc(C23CCC(=O)N2c2ccccc2N3)cc1 | {
"ESOL (logS)": -4.747342400000001,
"LogP": 3.100500000000001,
"Molecular Weight": 280.327,
"QED": 0.9187340446645016
} | C17H16N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[13*]C12CCC(=O)N1c1ccccc1N2'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[13*]C12CCC(=O)N1c1ccccc1N2', '[16*]c1ccc([16*])cc1', ['13', '16']]] |
O=C1NC(=O)N(CCc2ccccc2)C(=O)/C1=C\NN1CCOCC1 | {
"ESOL (logS)": -5.164866200000001,
"LogP": 0.028200000000000225,
"Molecular Weight": 344.3710000000002,
"QED": 0.5784288466232815
} | C17H20N4O4 | ['[10*]N1C(=O)NC(=O)/C(=C/NN2CCOCC2)C1=O', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[8*]CC[8*]', '[10*]N1C(=O)NC(=O)/C(=C/NN2CCOCC2)C1=O', ['8', '10']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CN[C@@H]1CCN(c2ncnc3c2oc2ccc(Cl)cc23)C1 | {
"ESOL (logS)": -4.582468000000001,
"LogP": 2.8275000000000015,
"Molecular Weight": 302.76500000000004,
"QED": 0.7886829244635021
} | C15H15ClN4O | ['[5*]NC', '[5*]N1CC[C@@H]([15*])C1', '[14*]c1ncnc2c1oc1ccc(Cl)cc12'] | [['[5*]N1CC[C@@H]([15*])C1', '[14*]c1ncnc2c1oc1ccc(Cl)cc12', ['5', '14']], ['[5*]NC', '[5*]N1CC[C@@H]([15*])C1', ['5', '15']]] |
CNc1cc(-c2cccnc2Oc2cc(NC(=O)c3cccc(OC(F)(F)C(F)F)c3)ccc2C)ccn1 | {
"ESOL (logS)": -13.504500600000004,
"LogP": 6.775020000000004,
"Molecular Weight": 526.49,
"QED": 0.23413271519663567
} | C27H22F4N4O3 | ['[5*]NC', '[14*]c1cc([16*])ccn1', '[14*]c1ncccc1[16*]', '[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C(F)(F)C(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(F)(F)C(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]NC', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1... |
COC(=O)c1cc(Cl)c(NC(=O)N2CCC(O)C2)cc1OC | {
"ESOL (logS)": -4.7284934,
"LogP": 1.7336999999999998,
"Molecular Weight": 328.7520000000001,
"QED": 0.8250219622020152
} | C14H17ClN2O5 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCC(O)C1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC(O)C1', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['6', '16']]] |
CCC1CN(C(=O)N2CCC(C(=O)NCCN(C)C)CC2)c2ccccc2O1 | {
"ESOL (logS)": -6.988268400000001,
"LogP": 2.1738,
"Molecular Weight": 388.51200000000017,
"QED": 0.8396991285642882
} | C21H32N4O3 | ['[8*]CC', '[5*]N1CC([13*])Oc2ccccc21', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N(C)C'] | [['[1*]C([1*])=O', '[5*]N1CC([13*])Oc2ccccc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]CC', '[5*]N1CC([13... |
CCOC(=O)c1ccc(OCC(=O)NC2CCCC2)c(N)c1 | {
"ESOL (logS)": -6.903797399999999,
"LogP": 1.8830999999999998,
"Molecular Weight": 306.362,
"QED": 0.6183880160341315
} | C16H22N2O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c(N)c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(N)c1', ['6'... |
O=C(O)CCn1ncc2ccc(Cl)cc21 | {
"ESOL (logS)": -4.5523834,
"LogP": 2.1643999999999997,
"Molecular Weight": 224.64700000000002,
"QED": 0.8694234443029797
} | C10H9ClN2O2 | ['[8*]CCC(=O)O', '[9*]n1ncc2ccc(Cl)cc21'] | [['[8*]CCC(=O)O', '[9*]n1ncc2ccc(Cl)cc21', ['8', '9']]] |
COc1cc(CNS(=O)(=O)c2cc(Cl)ccc2C)ccn1 | {
"ESOL (logS)": -6.830418600000002,
"LogP": 2.530520000000001,
"Molecular Weight": 326.80500000000006,
"QED": 0.9164140682192474
} | C14H15ClN2O3S | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Cl)ccc1C'] | [['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(Cl)ccc1C', ['5', '12']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
CN(CCc1nccs1)C(=O)c1cccc(OCC(F)F)n1 | {
"ESOL (logS)": -8.2925282,
"LogP": 2.4967000000000006,
"Molecular Weight": 327.356,
"QED": 0.7839341253806438
} | C14H15F2N3O2S | ['[5*]N([5*])C', '[4*]CC[8*]', '[14*]c1nccs1', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[3*]O[3*]', '[4*]CC(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC(F)F', ['3', '4']], ['[3*]O[3*]', '[14*]c1cccc([14*])n1', ['3', '14']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[4*]CC[8*]', '[14*]c1nccs1', ['8', '14']]] |
N#CCc1cccc(C(=O)c2ccccc2)c1N | {
"ESOL (logS)": -4.8774032,
"LogP": 2.56588,
"Molecular Weight": 236.27399999999997,
"QED": 0.6574770649174488
} | C15H12N2O | ['[8*]CC#N', '[16*]c1cccc([16*])c1N', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[6*]C([6*])=O', '[16*]c1cccc([16*])c1N', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[8*]CC#N', '[16*]c1cccc([16*])c1N', ['8', '16']]] |
Cn1cnc(CNS(=O)(=O)c2ccccc2Br)n1 | {
"ESOL (logS)": -5.122752,
"LogP": 1.0560999999999996,
"Molecular Weight": 331.195,
"QED": 0.9087173319378087
} | C10H11BrN4O2S | ['[14*]c1ncn(C)n1', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Br'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1Br', ['5', '12']], ['[4*]C[8*]', '[14*]c1ncn(C)n1', ['8', '14']]] |
N#Cc1cccc(NC(=O)C(CC(=O)O)NC(=O)C(F)(F)F)c1 | {
"ESOL (logS)": -5.7609562,
"LogP": 1.0185799999999994,
"Molecular Weight": 329.234,
"QED": 0.7448794550724211
} | C13H10F3N3O4 | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[1*]C(=O)C([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)C(F)(F)F'] | [['[1*]C(=O)C([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(F)(F)F', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CC(C)C | {
"ESOL (logS)": -7.095147400000002,
"LogP": 3.329200000000002,
"Molecular Weight": 288.34700000000004,
"QED": 0.8289266196902029
} | C16H20N2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c2ccccc2c1[16*]', '[5*]N[5*]', '[1*]C(=O)CC(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CC(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1[nH]c2ccccc2c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1[nH]c2ccccc2c1[16*]', ['6', '14']]] |
CCn1nc(C)c(C(C)NC(=O)c2cccc(NCC(=O)O)c2)c1C | {
"ESOL (logS)": -8.2069972,
"LogP": 2.50734,
"Molecular Weight": 344.41500000000013,
"QED": 0.7170496547089885
} | C18H24N4O3 | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[4*]C([8*])C', '[9*]n1nc(C)c([... |
CCN(CC)CC.Nc1nc(-n2cc(-c3ccccc3)nn2)nc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)c2ccccc2O)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -11.577713800000003,
"LogP": 1.020500000000001,
"Molecular Weight": 710.7740000000003,
"QED": 0.12843489915420944
} | C31H38N10O8S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC', '[9*]n1cnc2c(N)nc([14*])nc21', '[9*]n1cc([14*])nn1', '[16*]c1ccccc1', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[4*]C[8*]', '[3*]OS(=O)(=O)N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[3*]OS(=O)(=O)N[5*]', ['1', '5']], ['[3*]OS(=O)(=O)N[5*]', '[4*]C[8*]', ['3', '4']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']], ['[4*]C[8*]', '[13*][C@@H]1O[C@H]([1... |
Cc1cccc(-n2cncc2-c2ccc3c(c2)n(C)c(=O)n3C)c1 | {
"ESOL (logS)": -4.877971600000002,
"LogP": 3.038120000000002,
"Molecular Weight": 318.3800000000001,
"QED": 0.5700922984761869
} | C19H18N4O | ['[16*]c1cccc(C)c1', '[9*]n1cncc1[14*]', '[16*]c1ccc2c(c1)n(C)c(=O)n2C'] | [['[9*]n1cncc1[14*]', '[16*]c1cccc(C)c1', ['9', '16']], ['[9*]n1cncc1[14*]', '[16*]c1ccc2c(c1)n(C)c(=O)n2C', ['14', '16']]] |
CCCc1nc(NC(=O)c2ccc(-n3ccnc3)nn2)sc1CC | {
"ESOL (logS)": -7.693233600000001,
"LogP": 2.886000000000001,
"Molecular Weight": 342.4280000000001,
"QED": 0.7442677102461496
} | C16H18N6OS | ['[8*]CCC', '[14*]c1nc([14*])c([14*])s1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', '[9*]n1ccnc1', '[8*]CC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']], ['[8*]CCC', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[8*]CC', '[14*]c1nc([14*])c([14*])s1', ['8', '14']], ['[9*]n1ccnc1', '[14*]c1ccc([14*])nn1', ['9', '14'... |
CCNC(=O)CNS(=O)(=O)c1sccc1Br | {
"ESOL (logS)": -5.755545,
"LogP": 0.9249999999999996,
"Molecular Weight": 327.225,
"QED": 0.8446040249371969
} | C8H11BrN2O3S2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1sccc1Br'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1sccc1Br', ['5', '12']]] |
CCN(Cc1noc(C)n1)c1nc2c(s1)c(C)nn2C | {
"ESOL (logS)": -5.3800498,
"LogP": 2.05614,
"Molecular Weight": 292.368,
"QED": 0.7325637708685554
} | C12H16N6OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1noc(C)n1', '[14*]c1nc2c(s1)c(C)nn2C'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*]c1nc2c(s1)c(C)nn2C', ['5', '14']], ['[4*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']]] |
c1ccc(CNCCCCN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)nc1 | {
"ESOL (logS)": -12.400545000000005,
"LogP": 4.440500000000004,
"Molecular Weight": 455.65000000000026,
"QED": 0.44281577283540585
} | C29H37N5 | ['[14*]c1ccccn1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', '[4*]C[8*]', '[13*][C@H]1Cc2ccccc2CN1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[C@H]1CCCc2cccnc21', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1Cc2ccccc2CN1', ['8', '13']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
O=C(NCc1cccc2c1OCCO2)Nc1ccncc1 | {
"ESOL (logS)": -4.8028135999999995,
"LogP": 2.1745,
"Molecular Weight": 285.30299999999994,
"QED": 0.906253293519732
} | C15H15N3O3 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc2c1OCCO2', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[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*]c1ccncc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1cccc2c1OCCO2', ['8', '16']]] |
CN(Cc1ccc(Br)cc1)C(=O)CC#N | {
"ESOL (logS)": -5.0465246,
"LogP": 2.32118,
"Molecular Weight": 267.1259999999999,
"QED": 0.8430937621448806
} | C11H11BrN2O | ['[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc(Br)cc1', '[1*]C(=O)CC#N'] | [['[1*]C(=O)CC#N', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
O=C(O)CCN1CCc2c(c3cc(F)ccc3n2Cc2cccc(/C=C/c3ccc4cc(F)c(F)cc4n3)c2)C1 | {
"ESOL (logS)": -12.242481600000005,
"LogP": 6.658300000000005,
"Molecular Weight": 541.5730000000002,
"QED": 0.25046930199086065
} | C32H26F3N3O2 | ['[4*]CCC(=O)O', '[5*]N1CCc2c(c3cc(F)ccc3n2[9*])C1', '[8*]C[8*]', '[7*]=Cc1cccc([16*])c1', '[7*]=Cc1ccc2cc(F)c(F)cc2n1'] | [['[4*]CCC(=O)O', '[5*]N1CCc2c(c3cc(F)ccc3n2[9*])C1', ['4', '5']], ['[7*]=Cc1cccc([16*])c1', '[7*]=Cc1ccc2cc(F)c(F)cc2n1', ['7', '7']], ['[8*]C[8*]', '[5*]N1CCc2c(c3cc(F)ccc3n2[9*])C1', ['8', '9']], ['[8*]C[8*]', '[7*]=Cc1cccc([16*])c1', ['8', '16']]] |
Nc1c(-c2ccccn2)nnn1-c1ccc(O)cc1 | {
"ESOL (logS)": -3.381016,
"LogP": 1.6170999999999998,
"Molecular Weight": 253.265,
"QED": 0.7238580329573486
} | C13H11N5O | ['[9*]n1nnc([14*])c1N', '[14*]c1ccccn1', '[16*]c1ccc(O)cc1'] | [['[9*]n1nnc([14*])c1N', '[16*]c1ccc(O)cc1', ['9', '16']], ['[9*]n1nnc([14*])c1N', '[14*]c1ccccn1', ['14', '14']]] |
COC(=O)N1CCN(C(=O)C(C)Sc2nncs2)CC1 | {
"ESOL (logS)": -4.1451886,
"LogP": 0.9292999999999998,
"Molecular Weight": 316.40800000000013,
"QED": 0.7722859725393212
} | C11H16N4O3S2 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nncs1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nncs1', ['11', '14']]] |
COc1cccc(C(=O)CCC2OCCCO2)c1OC | {
"ESOL (logS)": -7.218694999999999,
"LogP": 2.4297000000000004,
"Molecular Weight": 280.31999999999994,
"QED": 0.7490504073888108
} | C15H20O5 | ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', '[6*]C(=O)CC[8*]', '[13*]C1OCCCO1', '[3*]OC'] | [['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cccc([16*])c1[16*]', ['3', '16']], ['[6*]C(=O)CC[8*]', '[16*]c1cccc([16*])c1[16*]', ['6', '16']], ['[6*]C(=O)CC[8*]', '[13*]C1OCCCO1', ['8', '13']]] |
Cc1cc(NC(=O)Nc2ccc(F)c(Cl)c2)n(C)n1 | {
"ESOL (logS)": -4.7367398000000005,
"LogP": 3.165020000000001,
"Molecular Weight": 282.706,
"QED": 0.8887060706754779
} | C12H12ClFN4O | ['[14*]c1cc(C)nn1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc(C)nn1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(F)c(Cl)c1', ['5', '16']]] |
COc1cc(CNC(=O)c2ccc(C)cc2)cc(OC)c1OC | {
"ESOL (logS)": -7.764304400000001,
"LogP": 2.950820000000001,
"Molecular Weight": 315.36900000000014,
"QED": 0.8902377095571912
} | C18H21NO4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(C)cc1', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '1... |
CC(=O)Nc1cccc(NC(=O)CSc2nnc(Cc3cccn3C)n2CCc2ccccc2)c1 | {
"ESOL (logS)": -12.283184400000003,
"LogP": 4.139300000000003,
"Molecular Weight": 488.61700000000025,
"QED": 0.3273770076990869
} | C26H28N6O2S | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1[14*]', '[8*]C[8*]', '[14*]c1cccn1C', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]CC[8*]', '[9*]n1c([14*])nnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1c([14... |
CCCC(C#N)NC(=O)CCC(=O)c1ccc(F)c(F)c1 | {
"ESOL (logS)": -8.304459600000001,
"LogP": 2.736180000000001,
"Molecular Weight": 294.301,
"QED": 0.7860119656567859
} | C15H16F2N2O2 | ['[4*]C(C#N)CCC', '[5*]N[5*]', '[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)c(F)c1'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C#N)CCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']]] |
C[C@H](C(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@@H](C)CO)C[C@H]1C)c1ccccc1 | {
"ESOL (logS)": -10.847065000000006,
"LogP": 5.465300000000007,
"Molecular Weight": 567.7300000000004,
"QED": 0.33562353345959794
} | C35H41N3O4 | ['[1*]C(=O)[C@H]([8*])C', '[5*]N([5*])C', '[4*]C[8*]', '[10*]N1C[C@@H](C)[C@H]([13*])OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O', '[8*][C@@H](C)CO', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@H]([8*])C', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*][C@@H](C)CO', '[10*]N1C[C@@H](C)[C@H]([13*])OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O', ['8', '10']], ['[4*]C[8*]', '[10*]N1C[C@@H](C)[C@H]([13*])OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O', ['8', '13']], ['[1*]C(=O)[C@H]([8*])C', '... |
Cc1cc(Nc2ccc(Br)cc2)c2c(ccc3nc[nH]c32)n1 | {
"ESOL (logS)": -6.283123200000002,
"LogP": 4.925620000000003,
"Molecular Weight": 353.223,
"QED": 0.5375092747975756
} | C17H13BrN4 | ['[16*]c1cc(C)nc2ccc3nc[nH]c3c12', '[5*]N[5*]', '[16*]c1ccc(Br)cc1'] | [['[5*]N[5*]', '[16*]c1cc(C)nc2ccc3nc[nH]c3c12', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1', ['5', '16']]] |
CCCC[n+]1ccccc1C.[Br-] | {
"ESOL (logS)": -2.9114944,
"LogP": -0.9133799999999985,
"Molecular Weight": 230.14899999999994,
"QED": 0.5916469511275523
} | C10H16BrN | ['CCCC[n+]1ccccc1C', '[Br-]'] | [] |
COC(=O)c1ccc(NC(=O)C2CCCO2)cc1 | {
"ESOL (logS)": -4.2775902,
"LogP": 1.5906999999999998,
"Molecular Weight": 249.26599999999996,
"QED": 0.8261116484407071
} | C13H15NO4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC1(C)CC(NC(=O)c2cccc(Cl)c2)c2ccccc2O1 | {
"ESOL (logS)": -5.834446000000002,
"LogP": 4.372200000000003,
"Molecular Weight": 315.80000000000007,
"QED": 0.8932066852575772
} | C18H18ClNO2 | ['[5*]NC1CC(C)(C)Oc2ccccc21', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]NC1CC(C)(C)Oc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']]] |
NC(=O)NC1CCN(Cc2ccc3c(c2)CCC3)CC1 | {
"ESOL (logS)": -4.629996,
"LogP": 1.8079999999999998,
"Molecular Weight": 273.38000000000005,
"QED": 0.8821186832970233
} | C16H23N3O | ['[1*]C(N)=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[16*]c1ccc2c(c1)CCC2'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)CCC2', ['8', '16']]] |
CC(=O)N[C@@H]1[C@@H](NC(=N)NC(=O)CCc2ccc(N)cc2)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | {
"ESOL (logS)": -6.896740100000004,
"LogP": -2.2033299999999953,
"Molecular Weight": 479.4900000000002,
"QED": 0.10538014652369217
} | C21H29N5O8 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1OC(C(=O)O)=C[C@H]([15*])[C@H]1[15*]', '[5*]NC(=N)N[5*]', '[1*]C(=O)CC[8*]', '[16*]c1ccc(N)cc1', '[8*][C@H](O)[C@H](O)CO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]NC(=N)N[5*]', ['1', '5']], ['[5*]N[5*]', '[13*][C@@H]1OC(C(=O)O)=C[C@H]([15*])[C@H]1[15*]', ['5', '15']], ['[5*]NC(=N)N[5*]', '[13*][C@@H]1OC(C(=O)O)=C[C@H]([15*])[C@H]1[15*]', ['5', '15']], ['[8*][C@H](O)[C@H](O)CO', '[13*][C@@H]1OC(C(=O)O)=C[C@H]([15*... |
COC(=O)/C(C#N)=C(\Nc1ccccc1)N1CCCCC1 | {
"ESOL (logS)": -5.743476800000001,
"LogP": 2.4925800000000002,
"Molecular Weight": 285.3470000000001,
"QED": 0.5228555559200943
} | C16H19N3O2 | ['[3*]OC', '[1*]C(=O)/C(C#N)=C(\\N[5*])N1CCCCC1', '[16*]c1ccccc1'] | [['[1*]C(=O)/C(C#N)=C(\\N[5*])N1CCCCC1', '[3*]OC', ['1', '3']], ['[1*]C(=O)/C(C#N)=C(\\N[5*])N1CCCCC1', '[16*]c1ccccc1', ['5', '16']]] |
Cc1ccc(-c2nnn(CC(=O)N3CC(C)OC(C)C3)n2)cc1 | {
"ESOL (logS)": -4.428459,
"LogP": 1.2843199999999995,
"Molecular Weight": 315.37700000000007,
"QED": 0.853006580688809
} | C16H21N5O2 | ['[16*]c1ccc(C)cc1', '[9*]n1nnc([14*])n1', '[1*]C(=O)C[8*]', '[5*]N1CC(C)OC(C)C1'] | [['[1*]C(=O)C[8*]', '[5*]N1CC(C)OC(C)C1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
Cc1cc(-c2c(F)cc3c(=O)c(Cc4ccccc4CO)cn(C4CC4)c3c2F)cc(C)n1 | {
"ESOL (logS)": -9.365501600000005,
"LogP": 5.376540000000005,
"Molecular Weight": 446.49700000000024,
"QED": 0.44807455822018133
} | C27H24F2N2O2 | ['[16*]c1cc(C)nc(C)c1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', '[8*]C[8*]', '[16*]c1ccccc1[16*]', '[8*]CO', '[15*]C1CC1'] | [['[8*]C[8*]', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[8*]CO', '[16*]c1ccccc1[16*]', ['8', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', '[15*]C1CC1', ['9', '15']], ['[16*]c1cc(C)nc(C)c1', '[9*]n1cc([16*])c(=O)c2cc(F)c([16*])c(F)c21', ['1... |
Cc1ccccc1C(=O)NCC(=O)NCCc1cccc(F)c1 | {
"ESOL (logS)": -7.3654085999999985,
"LogP": 2.2228199999999996,
"Molecular Weight": 314.35999999999996,
"QED": 0.8588009730291004
} | C18H19FN2O2 | ['[16*]c1ccccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=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']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1C', ['6', '16']], ['[4*]CC[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
Cc1cc(Oc2ccc([N+](=O)[O-])cc2C#N)ccc1Cl | {
"ESOL (logS)": -6.244856,
"LogP": 4.220600000000002,
"Molecular Weight": 288.68999999999994,
"QED": 0.6256029366107061
} | C14H9ClN2O3 | ['[16*]c1ccc(Cl)c(C)c1', '[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1C#N'] | [['[3*]O[3*]', '[16*]c1ccc(Cl)c(C)c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([N+](=O)[O-])cc1C#N', ['3', '16']]] |
COc1cccc(N2C(=O)NC3CC2(C)Oc2ccc(C)cc23)c1 | {
"ESOL (logS)": -5.444284600000002,
"LogP": 3.773220000000003,
"Molecular Weight": 324.38000000000005,
"QED": 0.9145856681837919
} | C19H20N2O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[10*]N1C(=O)NC2CC1(C)Oc1ccc(C)cc12'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[10*]N1C(=O)NC2CC1(C)Oc1ccc(C)cc12', '[16*]c1cccc([16*])c1', ['10', '16']]] |
CC(=O)c1cn(CC(=O)N2CCCCC2)c2ccccc12 | {
"ESOL (logS)": -5.4245578,
"LogP": 2.8564000000000007,
"Molecular Weight": 284.3589999999999,
"QED": 0.8133309119806631
} | C17H20N2O2 | ['[6*]C(C)=O', '[9*]n1cc([16*])c2ccccc21', '[1*]C(=O)C[8*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCC1', ['1', '5']], ['[6*]C(C)=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[1*]C(=O)C[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']]] |
COc1ccc(-c2nnn(Cc3csc(C(C)C)n3)n2)cc1OC | {
"ESOL (logS)": -7.7745186,
"LogP": 2.985500000000001,
"Molecular Weight": 345.4280000000001,
"QED": 0.6835636948784992
} | C16H19N5O2S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[9*]n1nnc([14*])n1', '[8*]C[8*]', '[14*]c1csc([14*])n1', '[8*]C(C)C', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[14*]c1csc([14*])n1', ['8', '14']], ['[9*]n1nnc([14*])n1', '[16*]c1ccc([16*])c([16*])c1', ['... |
CCOC(=O)CCNC(=O)N1CCCC1c1c(C)noc1C | {
"ESOL (logS)": -6.3794874,
"LogP": 2.09114,
"Molecular Weight": 309.36600000000004,
"QED": 0.8418705030119207
} | C15H23N3O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCCC1[13*]', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)CC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1[13*]', '[16*]c1c(C)noc1C', ['13', '16']]] |
c1ccc(C(/N=C2\CCCCCN2)C2CCCCC2)cc1 | {
"ESOL (logS)": -6.759734400000002,
"LogP": 4.870100000000004,
"Molecular Weight": 284.44699999999995,
"QED": 0.8410139299524604
} | C19H28N2 | ['[16*]c1ccccc1', '[8*]C([8*])/N=C1\\CCCCCN1', '[15*]C1CCCCC1'] | [['[8*]C([8*])/N=C1\\CCCCCN1', '[15*]C1CCCCC1', ['8', '15']], ['[8*]C([8*])/N=C1\\CCCCCN1', '[16*]c1ccccc1', ['8', '16']]] |
c1csc(-c2cc(Cn3nnc(-c4ccsc4)n3)no2)c1 | {
"ESOL (logS)": -6.222206600000002,
"LogP": 3.166400000000001,
"Molecular Weight": 315.38300000000004,
"QED": 0.5783304917563341
} | C13H9N5OS2 | ['[14*]c1cccs1', '[14*]c1cc([14*])on1', '[8*]C[8*]', '[9*]n1nnc([14*])n1', '[16*]c1ccsc1'] | [['[8*]C[8*]', '[9*]n1nnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cccs1', '[14*]c1cc([14*])on1', ['14', '14']], ['[9*]n1nnc([14*])n1', '[16*]c1ccsc1', ['14', '16']]] |
O=C(NC(=O)c1c[nH]c2cc(Br)ccc12)c1c[nH]c2cc(Br)ccc12 | {
"ESOL (logS)": -6.837872600000001,
"LogP": 4.7444000000000015,
"Molecular Weight": 461.1130000000001,
"QED": 0.37742875185519636
} | C18H11Br2N3O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1c[nH]c2cc(Br)ccc12', '[16*]c1c[nH]c2cc(Br)ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cc(Br)ccc12', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2cc(Br)ccc12', ['6', '16']]] |
O=C(c1ccc(=O)[nH]c1)N(Cc1ccc(C(F)(F)F)cc1)C1CC1 | {
"ESOL (logS)": -6.702195600000001,
"LogP": 3.198500000000002,
"Molecular Weight": 336.31300000000005,
"QED": 0.9321288135704862
} | C17H15F3N2O2 | ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(=O)[nH]c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc(C(=O)N2CCN(Cn3cnc4cc(C)c(C)cc43)CC2)c(C)o1 | {
"ESOL (logS)": -6.067525400000003,
"LogP": 3.2784800000000027,
"Molecular Weight": 366.4650000000002,
"QED": 0.7138185761203211
} | C21H26N4O2 | ['[16*]c1cc(C)oc1C', '[1*]C([6*])=O', '[5*]N1CCN(C[8*])CC1', '[9*]n1cnc2cc(C)c(C)cc21'] | [['[1*]C([6*])=O', '[5*]N1CCN(C[8*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)oc1C', ['6', '16']], ['[5*]N1CCN(C[8*])CC1', '[9*]n1cnc2cc(C)c(C)cc21', ['8', '9']]] |
COc1ccc(OC)c(Nc2ncnc3c2cnn3C)c1 | {
"ESOL (logS)": -5.3790864,
"LogP": 2.1240999999999994,
"Molecular Weight": 285.307,
"QED": 0.7911951675557354
} | C14H15N5O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[14*]c1ncnc2c1cnn2C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncnc2c1cnn2C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
COc1ccc(NS(=O)(=O)c2cn[nH]c2)cc1F | {
"ESOL (logS)": -4.9415586,
"LogP": 1.3581999999999999,
"Molecular Weight": 271.273,
"QED": 0.8789557784385236
} | C10H10FN3O3S | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cn[nH]c1'] | [['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cn[nH]c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']]] |
Cn1c(CCNC(=O)C[C@@H]2CCCO2)nc2ccccc21 | {
"ESOL (logS)": -6.1263436,
"LogP": 1.8010999999999995,
"Molecular Weight": 287.363,
"QED": 0.9120632197891393
} | C16H21N3O2 | ['[14*]c1nc2ccccc2n1C', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[13*][C@@H]1CCCO1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[13*][C@@H]1CCCO1', ['8', '13']], ['[4*]CC[8*]', '[14*]c1nc2ccccc2n1C', ['8', '14']]] |
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