smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
C[Se]c1ncnc2c1ccn2C1O[C@H](CO)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -2.5390718,
"LogP": -1.5796000000000001,
"Molecular Weight": 344.2290000000001,
"QED": 0.5813996331639653
} | C12H15N3O4Se | ['[9*]n1ccc2c([Se]C)ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[8*]CO', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1ccc2c([Se]C)ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
COc1cccc(/C=N/NC(=O)CN2C(=O)c3ccccc3C2=O)c1 | {
"ESOL (logS)": -6.143622000000001,
"LogP": 1.4414999999999998,
"Molecular Weight": 337.33500000000004,
"QED": 0.5079462410079812
} | C18H15N3O4 | ['[3*]OC', '[8*]CC(=O)N/N=C/c1cccc([16*])c1', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[3*]OC', '[8*]CC(=O)N/N=C/c1cccc([16*])c1', ['3', '16']], ['[8*]CC(=O)N/N=C/c1cccc([16*])c1', '[10*]N1C(=O)c2ccccc2C1=O', ['8', '10']]] |
CC(C)n1c2c(c3ccccc31)C(=O)c1c[n+]([O-])c3ccccc3c1C2=O | {
"ESOL (logS)": -4.909608200000002,
"LogP": 3.784200000000002,
"Molecular Weight": 356.3810000000001,
"QED": 0.33901942445444616
} | C22H16N2O3 | ['[8*]C(C)C', '[9*]n1c2c(c3ccccc31)C(=O)c1c[n+]([O-])c3ccccc3c1C2=O'] | [['[8*]C(C)C', '[9*]n1c2c(c3ccccc31)C(=O)c1c[n+]([O-])c3ccccc3c1C2=O', ['8', '9']]] |
NC(=O)c1c(F)cccc1-c1cc(NC2CCCC2)nc2[nH]ccc12 | {
"ESOL (logS)": -6.9101052,
"LogP": 3.822400000000002,
"Molecular Weight": 338.386,
"QED": 0.675952748874505
} | C19H19FN4O | ['[6*]C(N)=O', '[16*]c1cccc(F)c1[16*]', '[14*]c1cc([16*])c2cc[nH]c2n1', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[5*]N[5*]', '[14*]c1cc([16*])c2cc[nH]c2n1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[6*]C(N)=O', '[16*]c1cccc(F)c1[16*]', ['6', '16']], ['[16*]c1cccc(F)c1[16*]', '[14*]c1cc([16*])c2cc[nH]c2n1', ['16', '16']]] |
CCCCNC(=O)CCN1N=C(c2ccccc2)CCC1=O | {
"ESOL (logS)": -8.085903000000002,
"LogP": 2.3195000000000006,
"Molecular Weight": 301.3900000000001,
"QED": 0.7856419527866227
} | C17H23N3O2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[10*]N1N=C(c2ccccc2)CCC1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[10*]N1N=C(c2ccccc2)CCC1=O', ['8', '10']]] |
O=S(=O)(c1cccc2cnccc12)N(Cc1ccncc1)C1CC1 | {
"ESOL (logS)": -7.259757000000001,
"LogP": 2.983100000000001,
"Molecular Weight": 339.4200000000001,
"QED": 0.7167680405772328
} | C18H17N3O2S | ['[12*]S(=O)(=O)c1cccc2cnccc12', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccncc1', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cccc2cnccc12', ['5', '12']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
Cc1cc(C)n(-c2nc(CCNC(=O)c3cccs3)cs2)n1 | {
"ESOL (logS)": -7.016388000000002,
"LogP": 2.9796400000000016,
"Molecular Weight": 332.454,
"QED": 0.7812277643969237
} | C15H16N4OS2 | ['[9*]n1nc(C)cc1C', '[14*]c1csc([14*])n1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[4*]CC[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[9*]n1nc(C)cc1C', '[14*]c1csc([14*])n1', ['9', '14']]] |
COCC(=O)N1CCC[C@H](n2nc(C(=O)N3CCOCC3)c3c2-c2ccccc2S(=O)(=O)C3)C1 | {
"ESOL (logS)": -6.006520200000002,
"LogP": 1.1197000000000004,
"Molecular Weight": 488.5660000000003,
"QED": 0.6341191098092017
} | C23H28N4O6S | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N1CCC[C@H]([15*])C1', '[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', ['6', '14']], ['[9*]n1nc([14*])c2c1-c1ccccc1S(=O)(=O)C2', '[5*]N1CCC[C@H]([15*])C1', ['9', '15']]] |
CCN(CC)C(=O)c1ccccc1OCc1cscn1 | {
"ESOL (logS)": -7.8349886,
"LogP": 3.2041000000000013,
"Molecular Weight": 290.388,
"QED": 0.8201618386738361
} | C15H18N2O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cscn1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1cscn1', ['8', '14... |
COc1ccccc1CNC(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1c(C)nn(C)c1C | {
"ESOL (logS)": -9.934087400000003,
"LogP": 2.865660000000001,
"Molecular Weight": 456.56800000000015,
"QED": 0.5626131992313526
} | C23H28N4O4S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', '[16*]c1ccc(C)cc1', '[12*]S(=O)(=O)c1c(C)nn(C)c1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1c(C)nn(C)c1C', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccc(C)cc1', ['5', '16']], ['[4*]C[8*]', '[... |
COc1ccc(-c2nc(SC(F)F)[nH]c2-c2ccc(OC)cc2)cc1 | {
"ESOL (logS)": -9.394514200000003,
"LogP": 5.075600000000004,
"Molecular Weight": 362.40100000000007,
"QED": 0.6216645659644647
} | C18H16F2N2O2S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[14*]c1nc([14*])c([14*])[nH]1', '[11*]SC(F)F', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[11*]SC(F)F', '[14*]c1nc([14*])c([14*])[nH]1', ['11', '14']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])[nH]1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)O[C@H](CO)[C@@H](O)[C@@H]1O | {
"ESOL (logS)": -8.158105800000005,
"LogP": 3.681900000000003,
"Molecular Weight": 617.8240000000005,
"QED": 0.35227695600045045
} | C35H55NO8 | ['[1*]C(C)=O', '[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', '[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1', '[8*]CO'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[15*][C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@@H]5[C@@]4(C)CC[C@@H]32)C1', ['3', '15']], ['[5*]N[5*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H... |
O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)(=O)C2)C1CC1 | {
"ESOL (logS)": -5.295891000000001,
"LogP": 2.3026,
"Molecular Weight": 351.81500000000017,
"QED": 0.919567167768427
} | C15H14ClN3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1nc2c(c1[14*])CS(=O)(=O)C2', '[16*]c1cccc(Cl)c1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nc2c(c1[14*])CS(=O)(=O)C2', ['5', '14']], ['[1*]C([6*])=O', '[15*]C1CC1', ['6', '15']], ['[9*]n1nc2c(c1[14*])CS(=O)(=O)C2', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
CNC(=O)c1ccc(CNC(c2ccccc2)c2ccccn2)cc1 | {
"ESOL (logS)": -8.096649800000002,
"LogP": 3.320400000000002,
"Molecular Weight": 331.41900000000004,
"QED": 0.7284187600349379
} | C21H21N3O | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc... |
COc1ccc(OC)c(C(=O)c2oc3ccc(N)cc3c2C)c1 | {
"ESOL (logS)": -6.584410000000001,
"LogP": 3.571620000000002,
"Molecular Weight": 311.33700000000005,
"QED": 0.5886604227496378
} | C18H17NO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[6*]C([6*])=O', '[14*]c1oc2ccc(N)cc2c1C'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[6*]C([6*])=O', '[14*]c1oc2ccc(N)cc2c1C', ['6', '14']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']]] |
COc1cc(C(=O)Nc2cccc(C)n2)cc2c1OCCO2 | {
"ESOL (logS)": -5.051882400000001,
"LogP": 2.4221200000000005,
"Molecular Weight": 300.31400000000014,
"QED": 0.9424074253672724
} | C16H16N2O4 | ['[3*]OC', '[16*]c1cc([16*])c2c(c1)OCCO2', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cccc(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c2c(c1)OCCO2', ['3', '16']], ['[5*]N[5*]', '[14*]c1cccc(C)n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c2c(c1)OCCO2', ['6', '16']]] |
C/C=C/C1=C(O)C(=O)c2ccccc2C1=O | {
"ESOL (logS)": -3.1900580000000005,
"LogP": 2.4538,
"Molecular Weight": 214.22,
"QED": 0.7807330851735983
} | C13H10O3 | ['[7*]=CC', '[7*]=CC1=C(O)C(=O)c2ccccc2C1=O'] | [['[7*]=CC', '[7*]=CC1=C(O)C(=O)c2ccccc2C1=O', ['7', '7']]] |
COC(=O)c1coc(Cc2ccccc2)cc1=O | {
"ESOL (logS)": -4.5811611999999995,
"LogP": 2.0172,
"Molecular Weight": 244.246,
"QED": 0.7749140996947346
} | C14H12O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc(=O)c([16*])co1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[14*]c1cc(=O)c([16*])co1', ['6', '16']], ['[8*]C[8*]', '[14*]c1cc(=O)c([16*])co1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)CCN(C)Cc1nc2ccc(Cl)cc2c(=O)[nH]1 | {
"ESOL (logS)": -7.021819600000001,
"LogP": 3.054400000000001,
"Molecular Weight": 293.798,
"QED": 0.9215731565882247
} | C15H20ClN3O | ['[4*]CCC(C)C', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2ccc(Cl)cc2c(=O)[nH]1'] | [['[4*]CCC(C)C', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccc(Cl)cc2c(=O)[nH]1', ['8', '14']]] |
CCN(CCO)C(=O)c1sccc1S(=O)(=O)N1CCCCC1 | {
"ESOL (logS)": -6.8997118,
"LogP": 1.3771,
"Molecular Weight": 346.4740000000002,
"QED": 0.8439526107328609
} | C14H22N2O4S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CCO', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccsc1[14*]', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', ['6', '14']]] |
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCN1C(=O)c2ccccc2C1=O)P(=O)(O)O | {
"ESOL (logS)": -13.2393554,
"LogP": 1.6543,
"Molecular Weight": 558.5720000000003,
"QED": 0.18292784681833915
} | C27H35N4O7P | ['[5*]NC', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*][C@@H](CC[8*])P(=O)(O)O', '[10*]N1C(=O)c2ccccc2C1=O'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CC[8*])P(=O)(O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](CC[8*])P(=O)(O)O', '[... |
Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1cccc(S(N)(=O)=O)c1 | {
"ESOL (logS)": -7.2709956,
"LogP": 2.544039999999999,
"Molecular Weight": 396.4920000000001,
"QED": 0.6492261010831141
} | C21H22N3O3S+ | ['[1*]C(=O)C[n+]1c(C)cc([16*])cc1C', '[16*]c1ccccc1', '[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1'] | [['[1*]C(=O)C[n+]1c(C)cc([16*])cc1C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(S(N)(=O)=O)c1', ['5', '16']], ['[1*]C(=O)C[n+]1c(C)cc([16*])cc1C', '[16*]c1ccccc1', ['16', '16']]] |
CN(C)c1cccc(C(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1 | {
"ESOL (logS)": -5.699842800000002,
"LogP": 2.8819000000000017,
"Molecular Weight": 347.4590000000001,
"QED": 0.9132007561675364
} | C19H29N3O3 | ['[5*]N(C)C', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N(C)C', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc(... |
CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O | {
"ESOL (logS)": -12.202040600000002,
"LogP": 1.0003000000000035,
"Molecular Weight": 587.7180000000002,
"QED": 0.23995679474445752
} | C30H45N5O7 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C(C)C', '[5*]N1CCC[C@H]1[13*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(O)cc1', '[5*]N1CCC[C@H]1[13*]', '[6*]C(=O)O'] | [['[1*]C(=O)[C@@H](N)C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8... |
O=C(OCC1CCCO1)C1CC(=O)N(Cc2ccccn2)C1 | {
"ESOL (logS)": -5.8228942,
"LogP": 1.1522999999999997,
"Molecular Weight": 304.346,
"QED": 0.7634075449328777
} | C16H20N2O4 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
CC(C)C[C@H](NC(=O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)... | {
"ESOL (logS)": -51.45426640000004,
"LogP": -6.495099999999949,
"Molecular Weight": 1942.2870000000005,
"QED": 0.027389230518407658
} | C90H148N20O27 | ['[4*][C@@H](CC(C)C)C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[4*]', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H](O)[C@H]1O', '[8*]CO', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCCN', '[5... | [['[1*]C(=O)[C@@H]([4*])C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCC(=O)O', '[5... |
O=C1OC(=O)C2C3OC(C(c4ccccc4)=C3c3ccccc3)C12 | {
"ESOL (logS)": -4.7269796,
"LogP": 2.6942000000000004,
"Molecular Weight": 318.328,
"QED": 0.6309295820678947
} | C20H14O4 | ['O=C1OC(=O)C2C3OC(C(c4ccccc4)=C3c3ccccc3)C12'] | [] |
N#Cc1cccc(NC(=O)CN2C(=O)c3cccc4cccc2c34)c1 | {
"ESOL (logS)": -5.911066000000002,
"LogP": 3.310380000000001,
"Molecular Weight": 327.343,
"QED": 0.8018610398221769
} | C20H13N3O2 | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)c2cccc3cccc1c23'] | [['[1*]C(=O)CN1C(=O)c2cccc3cccc1c23', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
Cc1ccc(-c2nc(C(=O)NC(C)c3ccc(F)cc3)no2)cc1 | {
"ESOL (logS)": -6.802452200000001,
"LogP": 3.6751200000000015,
"Molecular Weight": 325.3430000000001,
"QED": 0.7944065255540183
} | C18H16FN3O2 | ['[16*]c1ccc(C)cc1', '[14*]c1noc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1noc([14*])n1', ['6', '14']], ['[4*]C([8*])C', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1noc([14*])n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
CNc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1 | {
"ESOL (logS)": -10.2104368,
"LogP": 3.2394000000000007,
"Molecular Weight": 354.454,
"QED": 0.4104926295641965
} | C20H26N4O2 | ['[5*]NC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', '[16*]c1ccccc1N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1N', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CC(C)(N)CNC(=O)CC1CC[C@]2(CC1)OC[C@]1(O2)C2CC3CC(C2)CC1C3 | {
"ESOL (logS)": -6.941187600000002,
"LogP": 3.358200000000001,
"Molecular Weight": 390.56800000000015,
"QED": 0.7719201238351773
} | C23H38N2O3 | ['[4*]CC(C)(C)N', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[15*]C1CC[C@]2(CC1)OC[C@]1(O2)C2CC3CC(C2)CC1C3'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC(C)(C)N', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[15*]C1CC[C@]2(CC1)OC[C@]1(O2)C2CC3CC(C2)CC1C3', ['8', '15']]] |
O=C(CCN1CCCCC1=O)NC(c1ccccc1)C(F)(F)F | {
"ESOL (logS)": -7.147214800000001,
"LogP": 2.8088000000000015,
"Molecular Weight": 328.334,
"QED": 0.9034752081476194
} | C16H19F3N2O2 | ['[1*]C(=O)CC[8*]', '[10*]N1CCCCC1=O', '[5*]N[5*]', '[4*]C([8*])C(F)(F)F', '[16*]c1ccccc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[10*]N1CCCCC1=O', ['8', '10']], ['[4*]C([8*])C(F)(F)F', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(C(N)P(=O)(O)O)cc1OC | {
"ESOL (logS)": -4.3990034,
"LogP": 0.8387999999999998,
"Molecular Weight": 247.18699999999998,
"QED": 0.6811742814601374
} | C9H14NO5P | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(N)P(=O)(O)O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C(N)P(=O)(O)O', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
CC1Cc2ccccc2N1CC(=O)N1CC(=O)Nc2ccccc21 | {
"ESOL (logS)": -4.574983000000001,
"LogP": 2.422900000000001,
"Molecular Weight": 321.38,
"QED": 0.9240941793088931
} | C19H19N3O2 | ['[5*]N1c2ccccc2CC1C', '[1*]C(=O)C[4*]', '[5*]N1CC(=O)Nc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CC(=O)Nc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1C', ['4', '5']]] |
COc1ccc(NC(=O)c2cccc(C)c2O)cc1N1CCCC1=O | {
"ESOL (logS)": -6.459991400000002,
"LogP": 3.0883200000000013,
"Molecular Weight": 340.3790000000002,
"QED": 0.896343897365114
} | C19H20N2O4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1O', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1O', ['6', '16']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])c([16*])c1', ['10', '16']]] |
COc1ccccc1C(C)NC(=O)COc1ccccc1 | {
"ESOL (logS)": -7.6445086,
"LogP": 2.9514000000000014,
"Molecular Weight": 285.34299999999996,
"QED": 0.8873524884020785
} | C17H19NO3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1nc(-n2nnc(C(=O)OC(C)C)c2N)sc1C | {
"ESOL (logS)": -4.147779399999999,
"LogP": 1.48804,
"Molecular Weight": 281.341,
"QED": 0.8561470253949409
} | C11H15N5O2S | ['[14*]c1nc(C)c(C)s1', '[9*]n1nnc([14*])c1N', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', ['6', '14']], ['[9*]n1nnc([14*])c1N', '[14*]c1nc(C)c(C)s1', ['9', '14']]] |
COc1ncccc1-c1nc(C(=O)Nc2cnn(C)c2[C@@H]2CC[C@@H](N)[C@H](F)CO2)cs1 | {
"ESOL (logS)": -7.293681600000002,
"LogP": 2.7164,
"Molecular Weight": 446.5080000000002,
"QED": 0.6187467682272795
} | C20H23FN6O3S | ['[3*]OC', '[14*]c1ncccc1[16*]', '[14*]c1csc([14*])n1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1c([16*])cnn1C', '[13*][C@@H]1CC[C@@H](N)[C@H](F)CO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncccc1[16*]', ['3', '14']], ['[5*]N[5*]', '[14*]c1c([16*])cnn1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1csc([14*])n1', ['6', '14']], ['[13*][C@@H]1CC[C@@H](N)[C@H](F)CO1', '[14*]c1c([16*])cnn1C', ['13', '14']], ['[14*]c1csc([14*])n1', '[14*]c1ncccc1[16*]... |
COc1cc2c3c(c1OCC1CC1)-c1cc(N(C)C)ccc1CC3N(C)CC2 | {
"ESOL (logS)": -8.333122200000004,
"LogP": 4.302100000000004,
"Molecular Weight": 378.51600000000013,
"QED": 0.7743624768277745
} | C24H30N2O2 | ['[3*]OC', '[16*]c1ccc2c(c1)-c1c([16*])c([16*])cc3c1C(C2)N(C)CC3', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[5*]N(C)C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc2c(c1)-c1c([16*])c([16*])cc3c1C(C2)N(C)CC3', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)-c1c([16*])c([16*])cc3c1C(C2)N(C)CC3', ['3', '16']], ['[5*]N(C)C', '[16*]c1ccc2c(c1)-c1c([16*])c([16*])cc3c1C(C2)N(C)CC3', ['5', '16']], ['[4*]C[8*]', '[15*]C1CC1', ['... |
O=C(CNC(=O)c1cccc(F)c1)OCC(=O)N1CCCc2ccccc21 | {
"ESOL (logS)": -6.815559000000001,
"LogP": 2.0781,
"Molecular Weight": 370.38000000000017,
"QED": 0.8179758907930894
} | C20H19FN2O4 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(F)c1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(F)c1', ['6', '16']]] |
COC(=O)c1cc(CSc2ncnc3ccccc23)oc1C | {
"ESOL (logS)": -6.627444800000002,
"LogP": 3.610120000000003,
"Molecular Weight": 314.3660000000001,
"QED": 0.41624092130963297
} | C16H14N2O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1ncnc2ccccc12'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c(C)o1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])c(C)o1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ncnc2ccccc12', ['11', '14']]] |
CCc1ccc(CNC(=O)Cn2cnc(C#N)n2)s1 | {
"ESOL (logS)": -5.471839800000001,
"LogP": 1.0900800000000002,
"Molecular Weight": 275.337,
"QED": 0.8849738922176483
} | C12H13N5OS | ['[8*]CC', '[14*]c1ccc([14*])s1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1cnc(C#N)n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1cnc(C#N)n1', ['8', '9']], ['[8*]CC', '[14*]c1ccc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']]] |
C#Cc1cccc(NC(=O)Cc2cn3ccsc3n2)c1 | {
"ESOL (logS)": -5.086037,
"LogP": 2.558300000000001,
"Molecular Weight": 281.34,
"QED": 0.7499671819731573
} | C15H11N3OS | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[14*]c1cn2ccsc2n1', ['8', '14']]] |
Nc1nccnc1C(=O)NCc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -4.7655503999999995,
"LogP": 2.0075999999999996,
"Molecular Weight": 296.25199999999995,
"QED": 0.9075207401277924
} | C13H11F3N4O | ['[14*]c1nccnc1N', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nccnc1N', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Cc1cc2occ(CC(=O)N(CCO)Cc3ccccc3)c2cc1C | {
"ESOL (logS)": -8.384339,
"LogP": 3.613240000000002,
"Molecular Weight": 337.41900000000004,
"QED": 0.7474064841799106
} | C21H23NO3 | ['[16*]c1coc2cc(C)c(C)cc12', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]CCO', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCO', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1coc2cc(C)c(C)cc12', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Oc1ccc2ccccc2c1-c1cc2nc3ccccc3nc2c2ccccc12 | {
"ESOL (logS)": -6.696107400000003,
"LogP": 6.462000000000004,
"Molecular Weight": 372.4270000000001,
"QED": 0.2659704576550417
} | C26H16N2O | ['[16*]c1c(O)ccc2ccccc12', '[16*]c1cc2nc3ccccc3nc2c2ccccc12'] | [['[16*]c1c(O)ccc2ccccc12', '[16*]c1cc2nc3ccccc3nc2c2ccccc12', ['16', '16']]] |
CCOC(=O)[C@H](CS)NC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1 | {
"ESOL (logS)": -9.577251000000002,
"LogP": 2.998800000000002,
"Molecular Weight": 385.4850000000001,
"QED": 0.4162651749416698
} | C21H23NO4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[1*]C(=O)C([8*])C', '[16*]c1cccc([16*])c1', '[6*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H]([4*])CS', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['4', '5']], ['[6*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[1*]C(=O)C([8*])C',... |
CCN(c1ccccc1C)S(=O)(=O)c1ccc(C#N)cc1 | {
"ESOL (logS)": -6.405971600000001,
"LogP": 3.081900000000002,
"Molecular Weight": 300.383,
"QED": 0.8714232033724066
} | C16H16N2O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[16*]c1ccccc1C', '[12*]S(=O)(=O)c1ccc(C#N)cc1'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(C#N)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1C', ['5', '16']]] |
COc1ccc(-n2ccnc2S)cc1 | {
"ESOL (logS)": -3.635722,
"LogP": 2.1696,
"Molecular Weight": 206.27,
"QED": 0.76231574372138
} | C10H10N2OS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1ccnc1S'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[9*]n1ccnc1S', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
Cc1cc(C)c(NC(=O)COC(=O)CSc2ccc(Br)cc2C)c(C)c1 | {
"ESOL (logS)": -9.778271600000002,
"LogP": 4.956780000000004,
"Molecular Weight": 436.3710000000001,
"QED": 0.5140672337555515
} | C20H22BrNO3S | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[16*]c1ccc(Br)cc1C'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[11*]S[11*]', '[16*]c1ccc(Br)cc1C', ['11', '16']]] |
CC(=O)Nc1ccc(C(=O)OCc2cc(-c3cccs3)on2)s1 | {
"ESOL (logS)": -7.553511,
"LogP": 3.780000000000002,
"Molecular Weight": 348.405,
"QED": 0.7097096340520586
} | C15H12N2O4S2 | ['[1*]C(C)=O', '[5*]N[5*]', '[14*]c1ccc([14*])s1', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[14*]c1ccc([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[14*]c1cccs1... |
COc1ccc(Oc2cccc(Cl)c2CNC(=O)CCCC(=O)O)cc1 | {
"ESOL (logS)": -10.974068800000001,
"LogP": 4.012000000000002,
"Molecular Weight": 377.8240000000002,
"QED": 0.6892016317999075
} | C19H20ClNO5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1cccc(Cl)c1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CCCC(=O)O'] | [['[1*]C(=O)CCCC(=O)O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1[16*]', ['8', '16']]] |
CNS(=O)(=O)c1ccc(C)c(S(=O)(=O)NC)c1 | {
"ESOL (logS)": -4.0108696,
"LogP": -0.18877999999999995,
"Molecular Weight": 278.355,
"QED": 0.7982611528676195
} | C9H14N2O4S2 | ['[5*]NC', '[12*]S(=O)(=O)c1ccc(C)c(S([12*])(=O)=O)c1', '[5*]NC'] | [['[5*]NC', '[12*]S(=O)(=O)c1ccc(C)c(S([12*])(=O)=O)c1', ['5', '12']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc(C)c(S([12*])(=O)=O)c1', ['5', '12']]] |
CC1CCCC(OC(=O)c2cn(Cc3ccccc3)nn2)C1 | {
"ESOL (logS)": -6.255115800000001,
"LogP": 3.0619000000000014,
"Molecular Weight": 299.374,
"QED": 0.8141694367073882
} | C17H21N3O2 | ['[15*]C1CCCC(C)C1', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1cc([14*])nn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCCC(C)C1', ['3', '15']], ['[1*]C([6*])=O', '[9*]n1cc([14*])nn1', ['6', '14']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
C#CCNC(=O)CSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](CN=[N+]=[N-])[C@@H](O)[C@H]1O | {
"ESOL (logS)": -6.1135323999999995,
"LogP": -0.8205000000000002,
"Molecular Weight": 419.4270000000001,
"QED": 0.14552028451273247
} | C15H17N9O4S | ['[4*]CC#C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[9*]n1c([14*])nc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CN=[N+]=[N-]'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CN=[N+]=[N-]', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1c([14*])nc2c(N)ncnc21', '[13*][C@@H]1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']], ['[11*]S[11*]', ... |
CCC(=O)c1cc(F)c(N2CCN(C(=O)c3ccco3)CC2)cc1C | {
"ESOL (logS)": -6.738991800000002,
"LogP": 3.2822200000000024,
"Molecular Weight": 344.38600000000014,
"QED": 0.7989327535265708
} | C19H21FN2O3 | ['[6*]C(=O)CC', '[16*]c1cc(F)c([16*])cc1C', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cc(F)c([16*])cc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[6*]C(=O)CC', '[16*]c1cc(F)c([16*])cc1C', ['6', '16']]] |
COC(=O)C1=C(C)N(Cc2ccccc2)C(=S)N[C@H]1CCc1ccccc1 | {
"ESOL (logS)": -8.7849936,
"LogP": 3.8251000000000026,
"Molecular Weight": 380.51300000000015,
"QED": 0.6094054350278751
} | C22H24N2O2S | ['[3*]OC', '[1*]C(=O)C1=C(C)N([5*])C(=S)N[C@H]1[13*]', '[4*]C[8*]', '[16*]c1ccccc1', '[8*]CC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C1=C(C)N([5*])C(=S)N[C@H]1[13*]', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[1*]C(=O)C1=C(C)N([5*])C(=S)N[C@H]1[13*]', ['4', '5']], ['[8*]CC[8*]', '[1*]C(=O)C1=C(C)N([5*])C(=S)N[C@H]1[13*]', ['8', '13']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4[nH]cnc34)CC2)nc1 | {
"ESOL (logS)": -7.383542000000001,
"LogP": 3.684100000000001,
"Molecular Weight": 439.4450000000001,
"QED": 0.5230289281927883
} | C22H20F3N7 | ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', '[5*]N1CCN([5*])CC1', '[14*]c1nnc([14*])c2[nH]cnc12', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[5*]N1CCN([5*])CC1', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[14*]c1nnc([14*])c2[nH]cnc12', ['5', '14']], ['[8*]C[8*]', '[14*]c1nnc([14*])c2[nH]cnc12', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@H](N)CCCN=C(N)N)C(N)=O | {
"ESOL (logS)": -34.825543399999994,
"LogP": -3.7110000000000074,
"Molecular Weight": 1347.6570000000004,
"QED": 0.017272661617000966
} | C63H98N18O13S | ['[11*]SC', '[4*]CC[C@H]([4*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[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@H]([4*])CCC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCC(N)=O... | [['[1*]C(=O)[C@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[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@H]([4*])CCC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCC(N)=O', '[5*]N[5*]'... |
CCc1nnc2n1CC(NC(=O)c1cc3cc(C)ccc3nc1C)CC2 | {
"ESOL (logS)": -5.563229800000002,
"LogP": 2.7503400000000013,
"Molecular Weight": 349.43800000000016,
"QED": 0.7890429358186257
} | C20H23N5O | ['[8*]CC', '[14*]c1nnc2n1CC([15*])CC2', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc2cc(C)ccc2nc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nnc2n1CC([15*])CC2', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc2cc(C)ccc2nc1C', ['6', '16']], ['[8*]CC', '[14*]c1nnc2n1CC([15*])CC2', ['8', '14']]] |
Cc1nn(C)c(C)c1C1CCCN1C(C)c1nc(C2CC2)no1 | {
"ESOL (logS)": -6.372737400000001,
"LogP": 3.1954400000000014,
"Molecular Weight": 315.42100000000005,
"QED": 0.8668783982821614
} | C17H25N5O | ['[16*]c1c(C)nn(C)c1C', '[5*]N1CCCC1[13*]', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[15*]C1CC1'] | [['[4*]C([8*])C', '[5*]N1CCCC1[13*]', ['4', '5']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1c(C)nn(C)c1C', ['13', '16']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)[C@@H](C)O)C(=O)N[C@H]1C[C@H]2CCC[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc3ccccc3)C(N)=O)N2C1=O | {
"ESOL (logS)": -26.361327799999994,
"LogP": -1.2627000000000093,
"Molecular Weight": 1221.4240000000002,
"QED": 0.038601980732703066
} | C62H84N12O14 | ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[13*][C@@H]1CCC[C@@H]2C[C@H]([15*])C(=O)N... | [['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '... |
Cc1cc(NC(=O)NCC(=O)N2CCCC2)c2ncccc2c1 | {
"ESOL (logS)": -5.1075982,
"LogP": 2.28712,
"Molecular Weight": 312.373,
"QED": 0.912901286293636
} | C17H20N4O2 | ['[16*]c1cc(C)cc2cccnc12', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC1', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cc(C)cc2cccnc12', ['5', '16']]] |
Cc1[nH]nc(N)c1-c1cccc(C(F)(F)F)c1 | {
"ESOL (logS)": -3.6927947999999997,
"LogP": 2.9861200000000006,
"Molecular Weight": 241.21599999999998,
"QED": 0.8059128266008079
} | C11H10F3N3 | ['[16*]c1c(N)n[nH]c1C', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1c(N)n[nH]c1C', '[16*]c1cccc([16*])c1', ['16', '16']]] |
Cc1ccc(-c2cnc(Cl)c(Cn3cc(/C=N/NC(=O)c4ccc(F)cc4)nn3)c2)cc1 | {
"ESOL (logS)": -9.280640400000001,
"LogP": 4.2532200000000016,
"Molecular Weight": 448.8890000000001,
"QED": 0.2712367787674004
} | C23H18ClFN6O | ['[16*]c1ccc(C)cc1', '[16*]c1cnc(Cl)c([16*])c1', '[8*]C[8*]', '[6*]C(=O)N/N=C/c1cn([9*])nn1', '[16*]c1ccc(F)cc1'] | [['[6*]C(=O)N/N=C/c1cn([9*])nn1', '[16*]c1ccc(F)cc1', ['6', '16']], ['[8*]C[8*]', '[6*]C(=O)N/N=C/c1cn([9*])nn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1cnc(Cl)c([16*])c1', ['8', '16']], ['[16*]c1ccc(C)cc1', '[16*]c1cnc(Cl)c([16*])c1', ['16', '16']]] |
COc1ccccc1-c1nc(NCCNc2ccc([N+](=O)[O-])cn2)ncc1-n1ccnc1 | {
"ESOL (logS)": -10.3831658,
"LogP": 3.1651000000000007,
"Molecular Weight": 432.4440000000001,
"QED": 0.23232362015910552
} | C21H20N8O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1ncc([16*])c([14*])n1', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ccc([N+](=O)[O-])cn1', '[9*]n1ccnc1'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ncc([16*])c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([N+](=O)[O-])cn1', ['5', '14']], ['[9*]n1ccnc1', '[14*]c1ncc([16*])c([14*])n1', ['9', '16']], ['[14*]c1nc... |
Cc1cncc(Nc2nn(C3(CC#N)CCN(C(=O)OC(C)(C)C)CC3)cc2C(N)=O)n1 | {
"ESOL (logS)": -7.097406600000001,
"LogP": 2.4638999999999998,
"Molecular Weight": 440.50800000000027,
"QED": 0.7189766130708648
} | C21H28N8O3 | ['[14*]c1cncc(C)n1', '[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', '[5*]N1CCC([15*])([15*])CC1', '[8*]CC#N', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[6*]C(N)=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[5*]N[5*]', '[14*]c1cncc(C)n1', ['5', '14']], ['[5*]N[5*]', '[9*]n1cc([16*])c([14*])n1', ['5', '14']], ['[6*]C(N)=O', '[9*]n1cc([16*])c([14*])n1', ['6', '16']], ['[8*]CC... |
N#Cc1cccc(NS(=O)(=O)c2cccc(C#N)c2)c1 | {
"ESOL (logS)": -4.891913199999999,
"LogP": 2.23076,
"Molecular Weight": 283.31199999999995,
"QED": 0.9341189033772808
} | C14H9N3O2S | ['[16*]c1cccc(C#N)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C#N)c1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(C#N)c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']]] |
C[NH2+]C[C@@H]1C[C@@H]1c1c(F)cccc1Cl | {
"ESOL (logS)": -4.4438382,
"LogP": 1.7757999999999998,
"Molecular Weight": 214.691,
"QED": 0.7901906098622894
} | C11H14ClFN+ | ['[5*][NH2+]C', '[4*]C[8*]', '[15*][C@@H]1C[C@@H]1[15*]', '[16*]c1c(F)cccc1Cl'] | [['[4*]C[8*]', '[5*][NH2+]C', ['4', '5']], ['[4*]C[8*]', '[15*][C@@H]1C[C@@H]1[15*]', ['8', '15']], ['[15*][C@@H]1C[C@@H]1[15*]', '[16*]c1c(F)cccc1Cl', ['15', '16']]] |
CCC(CO)NC(=O)NCc1ccnc(OC(C)(C)C)c1 | {
"ESOL (logS)": -6.8016445999999995,
"LogP": 1.8289999999999993,
"Molecular Weight": 295.38300000000004,
"QED": 0.7473788880983067
} | C15H25N3O3 | ['[4*]C(CC)CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C(CC)CO', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
CCC(Nc1ccc(O)cc1)=C1C(=O)CC(c2ccccc2)CC1=O | {
"ESOL (logS)": -7.119418600000002,
"LogP": 4.184000000000003,
"Molecular Weight": 335.4030000000001,
"QED": 0.49952043100887294
} | C21H21NO3 | ['[5*]NC(=[7*])CC', '[16*]c1ccc(O)cc1', '[7*]=C1C(=O)CC([15*])CC1=O', '[16*]c1ccccc1'] | [['[5*]NC(=[7*])CC', '[16*]c1ccc(O)cc1', ['5', '16']], ['[5*]NC(=[7*])CC', '[7*]=C1C(=O)CC([15*])CC1=O', ['7', '7']], ['[7*]=C1C(=O)CC([15*])CC1=O', '[16*]c1ccccc1', ['15', '16']]] |
CCNC(=O)c1cnn(Cc2ccccc2)c1C(C)C | {
"ESOL (logS)": -6.725291800000001,
"LogP": 2.804500000000001,
"Molecular Weight": 271.36400000000003,
"QED": 0.9086352415537874
} | C16H21N3O | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([16*])c1[14*]', ['6', '16']], ['[8*]C[8*]', '[9*]n1ncc([16*])c1[14*]', ['8', '9']], ['[8*]C(C)C', '[9*]n1ncc([16*])c1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCNC(=O)CCC(=O)Nc1ccc2nn(C(C)C)cc2c1 | {
"ESOL (logS)": -7.316103599999999,
"LogP": 2.4719999999999995,
"Molecular Weight": 302.37800000000004,
"QED": 0.860369288692758
} | C16H22N4O2 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[9*]n1cc2cc([16*])ccc2n1', '[8*]C(C)C'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc2cc([16*])ccc2n1', ['5', '16']], ['[8*]C(C)C', '[9*]n1cc2cc([16*])ccc2n1', ['8', '9']]] |
C[C@@H]1CCN(C(=O)C2CCCC2)C[C@@H]1N(C)c1ncnc2[nH]ccc12 | {
"ESOL (logS)": -5.6244648,
"LogP": 2.821300000000001,
"Molecular Weight": 341.459,
"QED": 0.9322128611773243
} | C19H27N5O | ['[5*]N1CC[C@@H](C)[C@@H]([15*])C1', '[1*]C([6*])=O', '[15*]C1CCCC1', '[5*]N([5*])C', '[14*]c1ncnc2[nH]ccc12'] | [['[1*]C([6*])=O', '[5*]N1CC[C@@H](C)[C@@H]([15*])C1', ['1', '5']], ['[5*]N([5*])C', '[14*]c1ncnc2[nH]ccc12', ['5', '14']], ['[5*]N([5*])C', '[5*]N1CC[C@@H](C)[C@@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']]] |
Cc1cccc(C(=O)/N=C(/NC(=O)c2cccc(C)c2)Nc2ccc(C(N)=O)cc2)c1 | {
"ESOL (logS)": -7.141286200000001,
"LogP": 3.440640000000001,
"Molecular Weight": 414.46500000000015,
"QED": 0.4481406334253068
} | C24H22N4O3 | ['[16*]c1cccc(C)c1', '[5*]NC(=NC([6*])=O)N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(C)c1', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]NC(=NC([6*])=O)N[5*]', ['1', '5']], ['[5*]NC(=NC([6*])=O)N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]NC(=NC([6*])=O)N[5*]', '[16*]c1cccc(C)c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
Cc1cc(C(=O)C(C)OC(=O)CCn2cnc3c(cnn3C)c2=O)c(C)n1-c1ccc(Cl)cc1 | {
"ESOL (logS)": -9.5532812,
"LogP": 3.395640000000002,
"Molecular Weight": 481.94000000000017,
"QED": 0.296017168857008
} | C24H24ClN5O4 | ['[9*]n1c(C)cc([16*])c1C', '[4*]C(C)C([6*])=O', '[3*]O[3*]', '[1*]C(=O)CC[8*]', '[9*]n1cnc2c(cnn2C)c1=O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CC[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)C([6*])=O', ['3', '4']], ['[4*]C(C)C([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1cnc2c(cnn2C)c1=O', ['8', '9']], ['[9*]n1c(C)cc([16*])c1C', '[16*]c1ccc(Cl)cc1', ['9', '16']]] |
O=C(CSc1ncccc1-c1nc2ccccc2[nH]1)Nc1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -8.206510600000003,
"LogP": 4.126900000000002,
"Molecular Weight": 418.4780000000002,
"QED": 0.47397421241234056
} | C22H18N4O3S | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1ncccc1[16*]', '[14*]c1nc2ccccc2[nH]1', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCCO2', ['5', '16']], ['[11*]S[11*]', '[14*]c1ncccc1[16*]', ['11', '14']], ['[14*]c1nc2ccccc2[nH]1', '[14*]c1ncccc1[16*]', ['14', '16']]] |
CCN(CC)CCCNc1[nH]cc(C)c2nc3ccncc3c1-2 | {
"ESOL (logS)": -8.769284200000001,
"LogP": 3.514920000000001,
"Molecular Weight": 311.43300000000005,
"QED": 0.6555888687930421
} | C18H25N5 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1[nH]cc(C)c2nc3ccncc3c1-2'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1[nH]cc(C)c2nc3ccncc3c1-2', ['5', '14']]] |
COc1cc(/C=C/c2nnc(-c3cc(Br)c(Br)[nH]3)o2)ccc1O | {
"ESOL (logS)": -7.891498800000002,
"LogP": 4.474300000000002,
"Molecular Weight": 441.079,
"QED": 0.6245051640170441
} | C15H11Br2N3O3 | ['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', '[7*]=Cc1nnc([14*])o1', '[14*]c1cc(Br)c(Br)[nH]1'] | [['[3*]OC', '[7*]=Cc1ccc(O)c([16*])c1', ['3', '16']], ['[7*]=Cc1ccc(O)c([16*])c1', '[7*]=Cc1nnc([14*])o1', ['7', '7']], ['[7*]=Cc1nnc([14*])o1', '[14*]c1cc(Br)c(Br)[nH]1', ['14', '14']]] |
COC(=O)C[C@H]1[C@@]2(C)CO[C@]3(O)[C@@H](C=C4[C@H](CC[C@@]5(C)[C@H](c6ccoc6)OC(=O)C[C@@]45O)[C@]13C)[C@H]2OC(=O)/C=C/c1ccccc1 | {
"ESOL (logS)": -10.258818200000004,
"LogP": 4.520700000000004,
"Molecular Weight": 632.7060000000004,
"QED": 0.2020884834180142
} | C36H40O10 | ['[3*]OC', '[1*]C(=O)C[8*]', '[13*][C@@H]1OC(=O)C[C@@]2(O)C3=C[C@H]4[C@@H]([15*])[C@]5(C)CO[C@@]4(O)[C@](C)([C@H]3CC[C@@]12C)[C@H]5[15*]', '[16*]c1ccoc1', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[13*][C@@H]1OC(=O)C[C@@]2(O)C3=C[C@H]4[C@@H]([15*])[C@]5(C)CO[C@@]4(O)[C@](C)([C@H]3CC[C@@]12C)[C@H]5[15*]', ['3', '15']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccccc1', ['7', '7']], ['[1*]C(=O)C[8*]', '[13*][C@@H]1OC(=O)C[C@... |
N#CN1CCC[C@](F)(C(=O)Nc2cc(-c3cccc(Cl)c3)on2)C1 | {
"ESOL (logS)": -5.854111400000002,
"LogP": 3.2186800000000018,
"Molecular Weight": 348.76500000000016,
"QED": 0.8610646403237578
} | C16H14ClFN4O2 | ['[15*][C@@]1(F)CCCN(C#N)C1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([14*])on1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])on1', ['5', '14']], ['[1*]C([6*])=O', '[15*][C@@]1(F)CCCN(C#N)C1', ['6', '15']], ['[14*]c1cc([14*])on1', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
N#CC(NC(=O)Cc1ccc(Cl)cc1)c1ccco1 | {
"ESOL (logS)": -6.038828800000001,
"LogP": 2.856580000000001,
"Molecular Weight": 274.70700000000005,
"QED": 0.9321417741763505
} | C14H11ClN2O2 | ['[4*]C([8*])C#N', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', '[14*]c1ccco1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C#N', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C#N', '[14*]c1ccco1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COc1ccc([C@H]2C[C@@H]2COc2cc(NCc3ccnn3C)c(=O)n(C)n2)nc1 | {
"ESOL (logS)": -8.636556200000001,
"LogP": 1.7119999999999995,
"Molecular Weight": 396.4510000000001,
"QED": 0.6191451609888505
} | C20H24N6O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[15*][C@H]1C[C@@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[14*]c1cc([16*])c(=O)n(C)n1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccnn1C'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])c(=O)n(C)n1', ['3', '14']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])c(=O)n(C)n1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccnn1C', ['8', '14']], ['[4*]C[8*]', '[15*][C@H]1C... |
CCOC(=O)CCCCO/N=C(\c1cccnc1)c1cccc(CN2CCN(C(=O)C3CSC(c4cccnc4)N3)CC2)c1 | {
"ESOL (logS)": -15.095095600000002,
"LogP": 4.027000000000003,
"Molecular Weight": 616.7880000000002,
"QED": 0.13180937582462615
} | C33H40N6O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)CCCC[4*]', '[3*]O/N=C(\\c1cccnc1)c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[13*]C1CSC([13*])N1', '[16*]c1cccnc1'] | [['[1*]C(=O)CCCC[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O/N=C(\\c1cccnc1)c1cccc([16*])c1', '[1*]C(=O)CCCC[4*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[13*]C1CSC([13*])N1', ['6', '13']], ['... |
O=C(O)CC(O)(CSCCCCCCc1ccccc1Cl)C(=O)O | {
"ESOL (logS)": -12.766188199999998,
"LogP": 3.4665000000000017,
"Molecular Weight": 374.88599999999997,
"QED": 0.48478033379757457
} | C17H23ClO5S | ['[4*]CC(O)(CC(=O)O)C(=O)O', '[11*]S[11*]', '[4*]CCCCCC[8*]', '[16*]c1ccccc1Cl'] | [['[4*]CC(O)(CC(=O)O)C(=O)O', '[11*]S[11*]', ['4', '11']], ['[4*]CCCCCC[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]CCCCCC[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
O=C(Nc1ccccc1Cl)N(c1ccc(F)cc1)c1ccnc(NC2CCOCC2)n1 | {
"ESOL (logS)": -9.112768800000005,
"LogP": 5.2302000000000035,
"Molecular Weight": 441.89400000000023,
"QED": 0.5663503603575151
} | C22H21ClFN5O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl', '[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', '[14*]c1ccnc([14*])n1', '[5*]N[5*]', '[15*]C1CCOCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[5*]N([5*])[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccnc([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[5*]N([5*])[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[5*]N[5*]', ... |
COc1ccccc1CCN(C)C(=O)[C@H](C)c1ccsc1 | {
"ESOL (logS)": -8.206866400000001,
"LogP": 3.561300000000003,
"Molecular Weight": 303.42699999999996,
"QED": 0.8163626795620784
} | C17H21NO2S | ['[3*]OC', '[16*]c1ccccc1[16*]', '[4*]CC[8*]', '[5*]N([5*])C', '[1*]C(=O)[C@@H]([8*])C', '[16*]c1ccsc1'] | [['[1*]C(=O)[C@@H]([8*])C', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[1*]C(=O)[C@@H]([8*])C', '[16*]c1ccsc1', ['8', '16']]] |
C#CCNC(=O)C1CCCCN1C(=O)c1ccccc1 | {
"ESOL (logS)": -4.439399399999999,
"LogP": 1.4306999999999992,
"Molecular Weight": 270.332,
"QED": 0.8447422448041166
} | C16H18N2O2 | ['[4*]CC#C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc3c(ccn3CCc3cccc(C(F)(F)F)c3)c2)cc1 | {
"ESOL (logS)": -12.323215800000003,
"LogP": 5.8776000000000055,
"Molecular Weight": 514.5690000000002,
"QED": 0.3194696160156016
} | C27H25F3N2O3S | ['[16*]c1ccc(S(=O)(=O)CC)cc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[9*]n1ccc2cc([16*])ccc21', '[8*]CC[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc2cc([16*])ccc21', ['5', '16']], ['[8*]CC[8*]', '[9*]n1ccc2cc([16*])ccc21', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(S(=O)(=O)CC)cc1', ['8', '16']], ['[8*]CC[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8',... |
CC1(C)C(=O)C(=O)c2c1[nH]c1ccccc21 | {
"ESOL (logS)": -2.3569302,
"LogP": 2.2108999999999996,
"Molecular Weight": 213.236,
"QED": 0.6819285623590445
} | C13H11NO2 | ['CC1(C)C(=O)C(=O)c2c1[nH]c1ccccc21'] | [] |
CCc1noc(CC)c1CC(=O)Nc1ccc(C)c(F)c1 | {
"ESOL (logS)": -7.2358112000000006,
"LogP": 3.4281200000000016,
"Molecular Weight": 290.33799999999997,
"QED": 0.9175178078717174
} | C16H19FN2O2 | ['[8*]CC', '[14*]c1noc([14*])c1[16*]', '[8*]CC', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)c(F)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(F)c1', ['5', '16']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[8*]CC', '[14*]c1noc([14*])c1[16*]', ['8', '14']], ['[1*]C(=O)C[8*]', '[14*]c1noc([14*])c1[16*]', ['8', '16']]] |
CCN(CC)CCNC(=O)c1cc2c(=O)n(C)c3ccccc3c2s1 | {
"ESOL (logS)": -7.8799938,
"LogP": 2.8248000000000006,
"Molecular Weight": 357.47900000000004,
"QED": 0.7380131879098912
} | C19H23N3O2S | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2c(=O)n(C)c3ccccc3c2s1'] | [['[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']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(=O)n(C)c3ccccc3c2s1', ['6', '14']]] |
Oc1ccc(/C=N/c2ccc(-c3nnc(S)o3)cc2)cc1 | {
"ESOL (logS)": -5.5688468,
"LogP": 3.4815000000000014,
"Molecular Weight": 297.339,
"QED": 0.5732538501768785
} | C15H11N3O2S | ['[16*]c1ccc(/N=C/c2ccc(O)cc2)cc1', '[14*]c1nnc(S)o1'] | [['[14*]c1nnc(S)o1', '[16*]c1ccc(/N=C/c2ccc(O)cc2)cc1', ['14', '16']]] |
COCC(C)NC(=O)c1cncn1-c1ccc(F)cc1 | {
"ESOL (logS)": -6.0481968,
"LogP": 1.7760999999999998,
"Molecular Weight": 277.29900000000004,
"QED": 0.9059595037130213
} | C14H16FN3O2 | ['[3*]OC', '[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cncc1[14*]', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC([4*])C', ['3', '4']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cncc1[14*]', ['6', '14']], ['[9*]n1cncc1[14*]', '[16*]c1ccc(F)cc1', ['9', '16']]] |
Cc1ccc(C(=O)N2CCCC(C(F)(F)F)C2)s1 | {
"ESOL (logS)": -4.354070800000001,
"LogP": 3.471020000000002,
"Molecular Weight": 277.3109999999999,
"QED": 0.7693877167229332
} | C12H14F3NOS | ['[14*]c1ccc(C)s1', '[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1ccc(C)s1', ['6', '14']], ['[8*]C(F)(F)F', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
CCN1CC(C)(C)OC(=O)C1CC(=O)Nc1ccccn1 | {
"ESOL (logS)": -5.1151192,
"LogP": 1.4360999999999995,
"Molecular Weight": 291.351,
"QED": 0.8498505967512342
} | C15H21N3O3 | ['[4*]CC', '[5*]N1CC(C)(C)OC(=O)C1[13*]', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CC(C)(C)OC(=O)C1[13*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[5*]N1CC(C)(C)OC(=O)C1[13*]', ['8', '13']]] |
CCNC(=O)CN1CCN(C(=O)NCC(C)Oc2ccccc2)CC1 | {
"ESOL (logS)": -7.362207400000001,
"LogP": 0.9172000000000009,
"Molecular Weight": 348.44700000000006,
"QED": 0.7683885284245741
} | C18H28N4O3 | ['[4*]CC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])C', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']... |
CC1=CO[C@@](C)(COC(=O)[C@@]2(C)CCC(C)=CO2)CC1 | {
"ESOL (logS)": -5.723758800000001,
"LogP": 3.4754000000000023,
"Molecular Weight": 280.36400000000003,
"QED": 0.7424588855711349
} | C16H24O4 | ['[13*][C@@]1(C)CCC(C)=CO1', '[4*]C[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[13*][C@@]1(C)CCC(C)=CO1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[13*][C@@]1(C)CCC(C)=CO1', ['6', '13']], ['[4*]C[8*]', '[13*][C@@]1(C)CCC(C)=CO1', ['8', '13']]] |
N#C[C@@H]1CCCN1C(=O)[C@@H](N)C1CCCCC1 | {
"ESOL (logS)": -3.402457599999999,
"LogP": 1.408579999999999,
"Molecular Weight": 235.33099999999996,
"QED": 0.7863150381147455
} | C13H21N3O | ['[5*]N1CCC[C@H]1C#N', '[1*]C(=O)[C@H]([8*])N', '[15*]C1CCCCC1'] | [['[1*]C(=O)[C@H]([8*])N', '[5*]N1CCC[C@H]1C#N', ['1', '5']], ['[1*]C(=O)[C@H]([8*])N', '[15*]C1CCCCC1', ['8', '15']]] |
CC1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1 | {
"ESOL (logS)": -6.453647200000003,
"LogP": 4.012900000000003,
"Molecular Weight": 343.4710000000003,
"QED": 0.8708075714530367
} | C20H29N3O2 | ['[5*]N1CCC(C)CC1', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCC(C)CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']]] |
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