smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
COc1cc(C)c(S(=O)(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)NC2CCN(C)CC2)c(C)c1C | {
"ESOL (logS)": -10.573652600000003,
"LogP": 3.3738600000000023,
"Molecular Weight": 508.08400000000034,
"QED": 0.5716575291458615
} | C25H34ClN3O4S | ['[3*]OC', '[12*]S(=O)(=O)c1c(C)cc([16*])c(C)c1C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[15*]C1CCN(C)CC1'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1c(C)cc([16*])c(C)c1C', ['3', '16']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)cc([16*])c(C)c1C', ['5', '12']], ['[5*]N[5*]', '[15*]C1CCN(C)CC1', ['5', '15']], ['[1*]C(=O)[C@@H]([4*])C... |
COC(=O)c1cccc(NCc2nnc(C(C)(C)C)o2)c1 | {
"ESOL (logS)": -5.874331000000001,
"LogP": 2.7658000000000014,
"Molecular Weight": 289.335,
"QED": 0.8720248279159504
} | C15H19N3O3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1nnc([14*])o1', ['8', '14']]] |
Nc1nc2cc(Cl)c(Cl)cc2n1Cc1ccccc1Cl | {
"ESOL (logS)": -5.996016800000001,
"LogP": 4.627000000000002,
"Molecular Weight": 326.61400000000003,
"QED": 0.746050780352014
} | C14H10Cl3N3 | ['[9*]n1c(N)nc2cc(Cl)c(Cl)cc21', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[8*]C[8*]', '[9*]n1c(N)nc2cc(Cl)c(Cl)cc21', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
C[C@@H]1CCCCN1c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1 | {
"ESOL (logS)": -6.838656600000002,
"LogP": 4.512900000000004,
"Molecular Weight": 365.4080000000001,
"QED": 0.7394976382674326
} | C21H20FN3O2 | ['[5*]N1CCCC[C@H]1C', '[14*]c1nc2ccc([16*])cc2nc1[14*]', '[6*]C(=O)O', '[16*]c1ccc(F)cc1'] | [['[5*]N1CCCC[C@H]1C', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['5', '14']], ['[6*]C(=O)O', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['6', '16']], ['[14*]c1nc2ccc([16*])cc2nc1[14*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CNC(=O)CCCc1nc(-c2ccccc2Cl)no1 | {
"ESOL (logS)": -6.493288400000001,
"LogP": 2.4587000000000003,
"Molecular Weight": 279.72700000000003,
"QED": 0.9127583957055138
} | C13H14ClN3O2 | ['[5*]NC', '[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CCC[8*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)CCC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccccc1Cl', ['14', '16']]] |
O=[N+]([O-])/C(CSCCCF)=C1\NCCN1Cc1ccc(Cl)nc1 | {
"ESOL (logS)": -9.2228644,
"LogP": 2.6788000000000007,
"Molecular Weight": 360.84200000000004,
"QED": 0.3324415722675727
} | C14H18ClFN4O2S | ['[4*]C/C(=C1/NCCN1[5*])[N+](=O)[O-]', '[11*]S[11*]', '[4*]CCCF', '[4*]C[8*]', '[16*]c1ccc(Cl)nc1'] | [['[4*]C[8*]', '[4*]C/C(=C1/NCCN1[5*])[N+](=O)[O-]', ['4', '5']], ['[4*]C/C(=C1/NCCN1[5*])[N+](=O)[O-]', '[11*]S[11*]', ['4', '11']], ['[4*]CCCF', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccc(Cl)nc1', ['8', '16']]] |
CC1CCc2ccccc2N1Cc1nc2c(cnn2C)c(=O)[nH]1 | {
"ESOL (logS)": -4.100789600000001,
"LogP": 1.9978999999999996,
"Molecular Weight": 309.373,
"QED": 0.7860359350474024
} | C17H19N5O | ['[5*]N1c2ccccc2CCC1C', '[4*]C[8*]', '[14*]c1nc2c(cnn2C)c(=O)[nH]1'] | [['[4*]C[8*]', '[5*]N1c2ccccc2CCC1C', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2c(cnn2C)c(=O)[nH]1', ['8', '14']]] |
NC(=O)[C@@H](NC(=O)n1c(=O)n(CCN2CCOCC2)c2ccccc21)c1ccccc1 | {
"ESOL (logS)": -6.8908176,
"LogP": 0.9195000000000011,
"Molecular Weight": 423.4730000000001,
"QED": 0.6124463035051165
} | C22H25N5O4 | ['[4*][C@@H]([8*])C(N)=O', '[5*]N[5*]', '[1*]C(=O)n1c(=O)n([9*])c2ccccc21', '[4*]CC[8*]', '[5*]N1CCOCC1', '[16*]c1ccccc1'] | [['[1*]C(=O)n1c(=O)n([9*])c2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[1*]C(=O)n1c(=O)n([9*])c2ccccc21', ['8', '9']], ['[4*][C@@H]([8*])C(N)=O', '[16*]c1ccccc1', ['8', '16']]] |
CCOc1ccc(Nc2ncnc3c2nnn3CC)cc1 | {
"ESOL (logS)": -6.276407600000001,
"LogP": 2.3835000000000006,
"Molecular Weight": 284.323,
"QED": 0.7747427563085386
} | C14H16N6O | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[9*]n1nnc2c([14*])ncnc21', '[8*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1nnc2c([14*])ncnc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[9*]n1nnc2c([14*])ncnc21', ['8', '9']]] |
CC(C(=O)Nc1ccc(F)c(F)c1F)N1CCCCCC1 | {
"ESOL (logS)": -5.807355800000002,
"LogP": 3.3069000000000024,
"Molecular Weight": 300.32400000000007,
"QED": 0.8686779882373155
} | C15H19F3N2O | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c(F)c1F', ['5', '16']]] |
CC(C)Oc1cc(N2CCOCC2(C)C)nc2c(-c3ccn[nH]3)nccc12 | {
"ESOL (logS)": -6.772257600000001,
"LogP": 3.4223000000000017,
"Molecular Weight": 367.45300000000003,
"QED": 0.7613757575338683
} | C20H25N5O2 | ['[4*]C(C)C', '[3*]O[3*]', '[14*]c1cc([16*])c2ccnc([14*])c2n1', '[5*]N1CCOCC1(C)C', '[14*]c1ccn[nH]1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([16*])c2ccnc([14*])c2n1', ['3', '16']], ['[5*]N1CCOCC1(C)C', '[14*]c1cc([16*])c2ccnc([14*])c2n1', ['5', '14']], ['[14*]c1cc([16*])c2ccnc([14*])c2n1', '[14*]c1ccn[nH]1', ['14', '14']]] |
CC1NC(=O)C2CN(C(=O)c3ccccc3Cl)CCN2C1=O | {
"ESOL (logS)": -2.633055800000001,
"LogP": 0.5112999999999999,
"Molecular Weight": 321.7640000000001,
"QED": 0.8192017183465696
} | C15H16ClN3O3 | ['[5*]N1CCN2C(=O)C(C)NC(=O)C2C1', '[1*]C([6*])=O', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCN2C(=O)C(C)NC(=O)C2C1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1Cl', ['6', '16']]] |
CC(C)Cn1c(SCC(=O)N2CCCc3ccccc32)nc2ccccc2c1=O | {
"ESOL (logS)": -8.334861800000002,
"LogP": 4.124000000000003,
"Molecular Weight": 407.5390000000001,
"QED": 0.4714948970597493
} | C23H25N3O2S | ['[8*]CC(C)C', '[9*]n1c([14*])nc2ccccc2c1=O', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1CCCc2ccccc21', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[8*]CC(C)C', '[9*]n1c([14*])nc2ccccc2c1=O', ['8', '9']], ['[11*]S[11*]', '[9*]n1c([14*])nc2ccccc2c1=O', ['11', '14']]] |
CC(Cc1cncs1)NC(=O)c1c[nH]nc1-c1cccc(F)c1 | {
"ESOL (logS)": -7.103384600000001,
"LogP": 3.0333000000000006,
"Molecular Weight": 330.38800000000003,
"QED": 0.7552406805987235
} | C16H15FN4OS | ['[4*]C(C)C[8*]', '[14*]c1cncs1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1n[nH]cc1[16*]', ['6', '16']], ['[4*]C(C)C[8*]', '[14*]c1cncs1', ['8', '14']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1cccc(F)c1', ['14', '16']]] |
O=C([C@@H]1C[C@H](N2CCN(c3nc(-c4ccccc4)cs3)CC2)CN1)N1CCSC1 | {
"ESOL (logS)": -6.318778000000002,
"LogP": 2.1955,
"Molecular Weight": 429.6150000000003,
"QED": 0.8042617561598466
} | C21H27N5OS2 | ['[1*]C([6*])=O', '[13*][C@@H]1C[C@H]([15*])CN1', '[5*]N1CCN([5*])CC1', '[14*]c1csc([14*])n1', '[16*]c1ccccc1', '[5*]N1CCSC1'] | [['[1*]C([6*])=O', '[5*]N1CCSC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1csc([14*])n1', ['5', '14']], ['[5*]N1CCN([5*])CC1', '[13*][C@@H]1C[C@H]([15*])CN1', ['5', '15']], ['[1*]C([6*])=O', '[13*][C@@H]1C[C@H]([15*])CN1', ['6', '13']], ['[14*]c1csc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
COc1ccc(Nc2cc(C#N)ccn2)c(OC)c1 | {
"ESOL (logS)": -5.6965878000000005,
"LogP": 2.714080000000001,
"Molecular Weight": 255.277,
"QED": 0.9093404666021899
} | C14H13N3O2 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1cc(C#N)ccn1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc(C#N)ccn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
Cc1cc(C(=O)N(C(C)C)C2CCC2)c2ccc(F)cc2n1 | {
"ESOL (logS)": -6.364152000000002,
"LogP": 4.085420000000004,
"Molecular Weight": 300.377,
"QED": 0.8552434639213385
} | C18H21FN2O | ['[16*]c1cc(C)nc2cc(F)ccc12', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C(C)C', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc(C)nc2cc(F)ccc12', ['6', '16']]] |
CCn1c(=O)c2sccc2n(CC(=O)N2CCCCCC2)c1=O | {
"ESOL (logS)": -4.7813958,
"LogP": 1.6472,
"Molecular Weight": 335.42900000000014,
"QED": 0.856563005072661
} | C16H21N3O3S | ['[8*]CC', '[9*]n1c(=O)c2sccc2n([9*])c1=O', '[1*]C(=O)C[8*]', '[5*]N1CCCCCC1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCCCC1', ['1', '5']], ['[8*]CC', '[9*]n1c(=O)c2sccc2n([9*])c1=O', ['8', '9']], ['[1*]C(=O)C[8*]', '[9*]n1c(=O)c2sccc2n([9*])c1=O', ['8', '9']]] |
CCC(C)N(CC)Cc1nc2ccccc2c(=O)[nH]1 | {
"ESOL (logS)": -6.4863935999999995,
"LogP": 2.5435,
"Molecular Weight": 259.35299999999995,
"QED": 0.8973587870172856
} | C15H21N3O | ['[4*]C(C)CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1'] | [['[4*]C(C)CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']]] |
O=C(Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1)Nc1ccc(C(F)(F)F)cc1 | {
"ESOL (logS)": -11.183207,
"LogP": 6.700000000000003,
"Molecular Weight": 496.485,
"QED": 0.3310520379926712
} | C27H23F3N2O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[6*]C([6*])=O', '[15*][C@@H]1CCC[C@H]1[15*]', '[6*]C(=O)O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[8*]C(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[6*]C([6*])=O', '[15*][C@@H]1CCC[C@H]1[15*]', ['6', '15']], ['[6*]C(=O)O', '[15*][C@@H]1CCC[C@H]1[15*]', ['6', '15']], ['[6*]... |
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(OCC(O)CO)cccc12.Cl | {
"ESOL (logS)": -11.241308400000003,
"LogP": 3.665500000000002,
"Molecular Weight": 520.0070000000003,
"QED": 0.24641159729351023
} | C24H26ClN3O6S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[5*]N[5*]', '[16*]c1c2ccccc2nc2c([16*])cccc12', '[3*]O[3*]', '[4*]CC(O)CO', 'Cl'] | [['[3*]O[3*]', '[4*]CC(O)CO', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1c2ccccc2nc2c([16*])cccc12', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', ... |
Cc1c(NC(=O)C2CC=CCC2C(=O)O)c(=O)n(-c2ccccc2)n1C | {
"ESOL (logS)": -5.8580924,
"LogP": 2.08992,
"Molecular Weight": 355.39400000000006,
"QED": 0.8214538312600831
} | C19H21N3O4 | ['[9*]n1c(=O)c([16*])c(C)n1C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC=CCC1[15*]', '[6*]C(=O)O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1c(=O)c([16*])c(C)n1C', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CC=CCC1[15*]', ['6', '15']], ['[6*]C(=O)O', '[15*]C1CC=CCC1[15*]', ['6', '15']], ['[9*]n1c(=O)c([16*])c(C)n1C', '[16*]c1ccccc1', ['9', '16']]] |
CC1CCCN(CC(=O)NC2(C#N)CCCC2)C1 | {
"ESOL (logS)": -4.394673999999999,
"LogP": 1.6708799999999995,
"Molecular Weight": 249.35799999999995,
"QED": 0.8274883341451077
} | C14H23N3O | ['[5*]N1CCCC(C)C1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1(C#N)CCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCC(C)C1', ['4', '5']], ['[15*]C1(C#N)CCCC1', '[5*]N[5*]', ['4', '5']]] |
Cc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1 | {
"ESOL (logS)": -8.058327600000002,
"LogP": 3.1012200000000014,
"Molecular Weight": 379.44500000000016,
"QED": 0.5182869177823624
} | C19H17N5O2S | ['[16*]c1ccc(C)cc1', '[14*]c1ccc2nnc([14*])n2n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[11*]S[11*]', '[14*]c1ccc2nnc([14*])n2n1', ['11', '14']], ['[14*]c1ccc2nnc([14*])n2n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
N#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(Cl)cc1 | {
"ESOL (logS)": -4.008458400000001,
"LogP": 3.1403800000000013,
"Molecular Weight": 297.745,
"QED": 0.7918730191709569
} | C16H12ClN3O | ['N#CC1=C(N)Oc2cc(N)ccc2C1c1ccc(Cl)cc1'] | [] |
CCCCCCCCCCCCCCCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C=C[C@@](C)(CC[C@@H]21)C3 | {
"ESOL (logS)": -21.732117999999996,
"LogP": 10.97999999999999,
"Molecular Weight": 526.8900000000004,
"QED": 0.11349991430907104
} | C36H62O2 | ['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', '[4*]C[8*]', '[15*][C@@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(C)C=C[C@@]3(CC[C@@H]21)C4'] | [['[1*]C(=O)CCCCCCCCCCCCCCC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[15*][C@@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@]4(C)C=C[C@@]3(CC[C@@H]21)C4', ['8', '15']]] |
O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)Nc1cccc2ccccc12 | {
"ESOL (logS)": -8.002296800000002,
"LogP": 3.7214000000000027,
"Molecular Weight": 405.454,
"QED": 0.678053454821119
} | C23H23N3O4 | ['[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N1CCOCC1', '[5*]N[5*]', '[16*]c1cccc2ccccc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc2ccccc12... |
COC(=O)c1cccc(C(=O)NC2CC(=O)N(CC(F)(F)F)C2)c1 | {
"ESOL (logS)": -5.4652978,
"LogP": 1.3661999999999999,
"Molecular Weight": 344.289,
"QED": 0.8372861636568987
} | C15H15F3N2O4 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1cccc([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[10*]N1CC([15*])CC1=O', '[8*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[10*]N1CC([15*])CC1=O', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[8*]CC(F)(F)F', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
COc1cc(-c2ccc3c(c2)/C(=C/c2cccc(OC)c2OC)C(=O)N3)ccc1O | {
"ESOL (logS)": -8.463241800000004,
"LogP": 4.5777000000000045,
"Molecular Weight": 403.43400000000014,
"QED": 0.6101352185580239
} | C24H21NO5 | ['[3*]OC', '[16*]c1ccc(O)c([16*])c1', '[7*]=C1C(=O)Nc2ccc([16*])cc21', '[7*]=Cc1cccc([16*])c1[16*]', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc(O)c([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cccc([16*])c1[16*]', ['3', '16']], ['[3*]OC', '[7*]=Cc1cccc([16*])c1[16*]', ['3', '16']], ['[7*]=C1C(=O)Nc2ccc([16*])cc21', '[7*]=Cc1cccc([16*])c1[16*]', ['7', '7']], ['[16*]c1ccc(O)c([16*])c1', '[7*]=C1C(=O)Nc2ccc([16*])cc21', ['16', '16']]] |
COc1cc(OC)c(NC(=O)CC(C)c2c(C)n[nH]c2C)cc1F | {
"ESOL (logS)": -8.051888000000002,
"LogP": 3.3151400000000013,
"Molecular Weight": 335.379,
"QED": 0.848956290759542
} | C17H22FN3O3 | ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)CC([8*])C', '[16*]c1c(C)n[nH]c1C'] | [['[1*]C(=O)CC([8*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1cc([16*])c(F)cc1[16*]', ['5', '16']], ['[1*]C(=O)CC([8*])C', '[16*]c1c(C)n[nH]c1C', ['8', '16']]] |
COc1ccccc1OCC(=O)Nc1cc(C)nn1C1CCCC1 | {
"ESOL (logS)": -8.025893600000002,
"LogP": 3.332720000000002,
"Molecular Weight": 329.40000000000015,
"QED": 0.8826283637939165
} | C18H23N3O3 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', '[15*]C1CCCC1'] | [['[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[16*]', ['3', '16']], ['[5*]N[5*]', '[9*]n1nc(C)cc1[14*]', ['5', '14']], ['[9*]n1nc(C)cc1[14*]', '[15*]C1CCCC1', ['9', '15']]] |
COc1cc(C(F)(F)F)cc(SC)c1C(=O)N[C@H]1COCC[C@@H]1NC1CCCC1 | {
"ESOL (logS)": -8.928451600000002,
"LogP": 3.855400000000002,
"Molecular Weight": 432.5080000000003,
"QED": 0.6689638691160288
} | C20H27F3N2O3S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[8*]C(F)(F)F', '[11*]SC', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CCOC[C@@H]1[15*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*][C@H]1CCOC[C@@H]1[15*]', ['5', '15']], ['[5*]N[5*]', '[15*][C@H]1CCOC[C@@H]1[15*]', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1cc([16*])c([16*])c([16*]... |
CC(C)c1ccc(NC(=O)COC(=O)c2c[nH]c(=O)[nH]c2=O)cc1 | {
"ESOL (logS)": -5.6849566000000005,
"LogP": 0.9821,
"Molecular Weight": 331.32800000000003,
"QED": 0.7052714134064662
} | C16H17N3O5 | ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1c[nH]c(=O)[nH]c1=O'] | [['[1*]C([6*])=O', '[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']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c[nH]c(=O)[nH]c1=O', ['6', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC1Cn2c(nnc2-c2ccc(Cl)cc2)S1 | {
"ESOL (logS)": -3.825201400000001,
"LogP": 3.0927000000000016,
"Molecular Weight": 251.74200000000002,
"QED": 0.7804369559082469
} | C11H10ClN3S | ['[14*]c1nnc2n1CC(C)S2', '[16*]c1ccc(Cl)cc1'] | [['[14*]c1nnc2n1CC(C)S2', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cc1cc(C)c(C(=O)NCc2nc(Cc3cccs3)no2)c(=O)[nH]1 | {
"ESOL (logS)": -6.3801904,
"LogP": 1.95704,
"Molecular Weight": 344.396,
"QED": 0.7366584315323045
} | C16H16N4O3S | ['[16*]c1c(C)cc(C)[nH]c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)cc(C)[nH]c1=O', ['6', '16']], ['[4*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
C[C@]1(CO)O[C@@H](n2cc(-c3cccs3)c3c(N)ncnc32)[C@H](O)[C@@H]1O | {
"ESOL (logS)": -3.917416199999999,
"LogP": 0.7435999999999996,
"Molecular Weight": 362.41100000000006,
"QED": 0.5412019474363142
} | C16H18N4O4S | ['[13*][C@@H]1O[C@@]([13*])(C)[C@@H](O)[C@H]1O', '[8*]CO', '[9*]n1cc([16*])c2c(N)ncnc21', '[14*]c1cccs1'] | [['[8*]CO', '[13*][C@@H]1O[C@@]([13*])(C)[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cc([16*])c2c(N)ncnc21', '[13*][C@@H]1O[C@@]([13*])(C)[C@@H](O)[C@H]1O', ['9', '13']], ['[14*]c1cccs1', '[9*]n1cc([16*])c2c(N)ncnc21', ['14', '16']]] |
COc1ccc(N2CCN(Cc3c(C)nc4cc(C)nc(C)n34)CC2)cc1 | {
"ESOL (logS)": -6.550759000000002,
"LogP": 2.985360000000002,
"Molecular Weight": 365.4810000000001,
"QED": 0.7112569894635383
} | C21H27N5O | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1c(C)nc2cc(C)nc(C)n12'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1c(C)nc2cc(C)nc(C)n12', ['8', '14']]] |
O=C(NCc1cccc(CN2CCOCC2)c1)C1CCOCC1 | {
"ESOL (logS)": -6.1679934,
"LogP": 1.5615999999999997,
"Molecular Weight": 318.4170000000001,
"QED": 0.8950914628525437
} | C18H26N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[4*]C[8*]', '[5*]N1CCOCC1', '[15*]C1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCOCC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
CSc1ccc(OC(C)C(=O)NC(C)c2c(C)nn(C)c2C)cc1 | {
"ESOL (logS)": -8.182631,
"LogP": 3.4035400000000022,
"Molecular Weight": 347.48400000000004,
"QED": 0.813839286975201
} | C18H25N3O2S | ['[11*]SC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1c(C)nn(C)c1C'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C', '[16*]c1c(C)nn(C)c1C', ['8', '16']], ['[11*]SC', '[16*]c1ccc([16*])cc1', ['11', '16']]] |
CCOC(=O)C(CC)Sc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(OC)cc1 | {
"ESOL (logS)": -11.556709000000003,
"LogP": 5.529900000000005,
"Molecular Weight": 447.5600000000001,
"QED": 0.2009923480405836
} | C25H25N3O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])CC', '[11*]S[11*]', '[9*]n1cc([16*])c2c([14*])ncnc21', '[16*]c1ccccc1', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C([4*])CC', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C([4*])CC', '[11*]S[11*]', ['4', '11']], ['[9*]n1cc([16*])c2c([14*])ncnc21', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1cc([16*])c2c([14*])ncnc21', ['11', ... |
Cc1occc1C(=O)Nc1ccn(-c2ncccc2Cl)n1 | {
"ESOL (logS)": -5.477754800000001,
"LogP": 3.074420000000001,
"Molecular Weight": 302.72100000000006,
"QED": 0.806680825051345
} | C14H11ClN4O2 | ['[16*]c1ccoc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1ccc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccoc1C', ['6', '16']], ['[9*]n1ccc([14*])n1', '[14*]c1ncccc1Cl', ['9', '14']]] |
O=C(CN(Cc1ccccc1)C1=NCCS1)c1ccccc1 | {
"ESOL (logS)": -7.389425400000001,
"LogP": 3.474300000000002,
"Molecular Weight": 310.42199999999997,
"QED": 0.7927494121899215
} | C18H18N2OS | ['[4*]CC([6*])=O', '[5*]N([5*])C1=NCCS1', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]CC([6*])=O', '[5*]N([5*])C1=NCCS1', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C1=NCCS1', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CCCCCCCCN1CCc2c(C)c(NS(C)(=O)=O)c(C)c(NC(=O)C(C)(C)C)c21 | {
"ESOL (logS)": -13.035397600000007,
"LogP": 5.382540000000005,
"Molecular Weight": 451.6770000000003,
"QED": 0.46802573277270126
} | C24H41N3O3S | ['[4*]CCCCCCCC', '[5*]N1CCc2c(C)c([16*])c(C)c([16*])c21', '[5*]N[5*]', '[12*]S(C)(=O)=O', '[5*]N[5*]', '[1*]C(=O)C(C)(C)C'] | [['[1*]C(=O)C(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CCCCCCCC', '[5*]N1CCc2c(C)c([16*])c(C)c([16*])c21', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCc2c(C)c([16*])c(C)c([16*])c21', ['5', '16']], ['[5*]N[5*]', '[5*]N1CCc2c(C)c([16*])c(C)c([16*])c21', ['5', '16']]] |
CCC(CC)Nc1c(C)c(Nc2ccc(OC)cc2Cl)nc2ccnn12 | {
"ESOL (logS)": -9.987712200000002,
"LogP": 5.043820000000004,
"Molecular Weight": 373.88800000000003,
"QED": 0.6067464943429005
} | C19H24ClN5O | ['[4*]C(CC)CC', '[5*]N[5*]', '[14*]c1nc2ccnn2c([14*])c1C', '[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c(Cl)c1', ['3', '16']], ['[4*]C(CC)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccnn2c([14*])c1C', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccnn2c([14*])c1C', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(Cl)c1', ['5', '16']]] |
COc1ccc(OC)c(NC(=O)CSc2nnc(CNc3ccc(C)cc3C)o2)c1 | {
"ESOL (logS)": -11.046107000000003,
"LogP": 4.046540000000003,
"Molecular Weight": 428.5140000000002,
"QED": 0.49276230861576836
} | C21H24N4O4S | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[4*]C[8*]', '[5*]N[5*]', '[16*]c1ccc(C)cc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[5*]N[5*]', '... |
CC1(C)O[C@H]2[C@@H](CC(=O)NCCc3c[nH]c4ccccc34)O[C@@H](Cn3cc(CCNC(=N)N)nn3)[C@H]2O1 | {
"ESOL (logS)": -10.065239900000003,
"LogP": 0.8214700000000019,
"Molecular Weight": 510.5990000000003,
"QED": 0.1975265637375743
} | C25H34N8O4 | ['[13*][C@@H]1O[C@H]([13*])[C@@H]2OC(C)(C)O[C@@H]21', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]C[8*]', '[9*]n1cc([14*])nn1', '[4*]CC[8*]', '[5*]NC(=N)N'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]NC(=N)N', ['4', '5']], ['[8*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]2OC(C)(C)O[C@@H]21', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1O[C@H]([13*])[C@@H]2OC(C)(C)... |
CN(c1ccc2ncccc2c1)c1c(Cl)cccc1Cl | {
"ESOL (logS)": -6.412775400000003,
"LogP": 5.3095000000000026,
"Molecular Weight": 303.192,
"QED": 0.6375422792708934
} | C16H12Cl2N2 | ['[5*]N([5*])C', '[16*]c1ccc2ncccc2c1', '[16*]c1c(Cl)cccc1Cl'] | [['[5*]N([5*])C', '[16*]c1ccc2ncccc2c1', ['5', '16']], ['[5*]N([5*])C', '[16*]c1c(Cl)cccc1Cl', ['5', '16']]] |
O=C(O)C(=O)O.O=c1c2ccccc2nc(-c2cccc(Cl)c2)n1NCC1(O)OCC(O)C(O)C1O | {
"ESOL (logS)": -4.367093400000002,
"LogP": -0.7824999999999998,
"Molecular Weight": 523.8820000000002,
"QED": 0.20972891457511264
} | C22H22ClN3O10 | ['O=C(O)C(=O)O', '[8*]CNn1c([14*])nc2ccccc2c1=O', '[16*]c1cccc(Cl)c1', '[13*]C1(O)OCC(O)C(O)C1O'] | [['[8*]CNn1c([14*])nc2ccccc2c1=O', '[13*]C1(O)OCC(O)C(O)C1O', ['8', '13']], ['[8*]CNn1c([14*])nc2ccccc2c1=O', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
Cc1nc2ncnn2c(C)c1CCC(=O)NC(C)c1c(C)noc1C | {
"ESOL (logS)": -6.493166000000002,
"LogP": 2.1559800000000005,
"Molecular Weight": 342.40300000000013,
"QED": 0.7627452901500229
} | C17H22N6O2 | ['[16*]c1c(C)nc2ncnn2c1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1c(C)noc1C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)nc2ncnn2c1C', ['8', '16']], ['[4*]C([8*])C', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCOC(C)C(=O)OCc1coc(-c2ccccc2)n1 | {
"ESOL (logS)": -7.4270588,
"LogP": 2.809800000000001,
"Molecular Weight": 275.304,
"QED": 0.7585112369990014
} | C15H17NO4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1coc([14*])n1', '[16*]c1ccccc1'] | [['[1*]C(=O)C([4*])C', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[14*]c1coc([14*])n1', ['8', '14']], ['[14*]c1coc([14*])n1', '[16*]c1ccccc1', ['14', '16']]] |
O=C(CNC(=O)C(Cc1ccccc1)C(=O)NO)NCc1ccccc1 | {
"ESOL (logS)": -7.9289218,
"LogP": 0.7832999999999998,
"Molecular Weight": 355.3940000000001,
"QED": 0.31883788764358606
} | C19H21N3O4 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C(C[8*])C(=O)NO', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(C[8*])C(=O)NO', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(C[8*])C(=O)NO', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1nc(Cn2cccc2C(=O)Nc2ccccc2)no1 | {
"ESOL (logS)": -5.7167542000000005,
"LogP": 2.4801200000000003,
"Molecular Weight": 282.303,
"QED": 0.7975086704211964
} | C15H14N4O2 | ['[14*]c1noc(C)n1', '[8*]C[8*]', '[9*]n1cccc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cccc1[14*]', ['6', '14']], ['[8*]C[8*]', '[9*]n1cccc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1noc(C)n1', ['8', '14']]] |
Cc1noc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)c1C | {
"ESOL (logS)": -7.761715800000002,
"LogP": 3.7362400000000022,
"Molecular Weight": 386.4330000000001,
"QED": 0.6181360036739557
} | C18H18N4O4S | ['[14*]c1onc(C)c1C', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[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*]', '[14*]c1onc(C)c1C', ['5', '14']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
CC(C)Cc1nnc(NC(=O)CCC(=O)NCc2ccccc2Cl)s1 | {
"ESOL (logS)": -9.8173992,
"LogP": 3.4251000000000014,
"Molecular Weight": 380.90099999999995,
"QED": 0.7343938404230426
} | C17H21ClN4O2S | ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]CC(C)C', '[14*]c1nnc([14*])s1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']]] |
COc1ccc(C(F)(F)F)c(N2CCN(C[C@@]3(O)CC[C@@]4(C)[C@@H](CC[C@H]5[C@@H]6CCC(=O)[C@@]6(C)CC[C@@H]54)C3)CC2)c1 | {
"ESOL (logS)": -9.785552400000006,
"LogP": 6.178900000000007,
"Molecular Weight": 562.7170000000003,
"QED": 0.47520929293712166
} | C32H45F3N2O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(F)(F)F', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[15*][C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[15*][C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1', ['8', '15']], ['[8*]C(F)(F)F', '[16*]c1ccc([16*])c([... |
O=C(Nc1ccc2oc(-c3ccccc3)nc2c1)c1ccco1 | {
"ESOL (logS)": -6.350954000000001,
"LogP": 4.340100000000002,
"Molecular Weight": 304.305,
"QED": 0.6110315655252707
} | C18H12N2O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', '[16*]c1ccccc1', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2o1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']], ['[14*]c1nc2cc([16*])ccc2o1', '[16*]c1ccccc1', ['14', '16']]] |
C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)c2c(n1)N([C@@]1(C)CCN(C(=O)[C@H](N)CF)C1)CC2 | {
"ESOL (logS)": -6.004977600000004,
"LogP": 0.3912000000000022,
"Molecular Weight": 485.56800000000044,
"QED": 0.6111777343874278
} | C23H32FN9O2 | ['[5*]N1CCOC[C@@H]1C', '[5*]N1CCc2c([14*])nc([14*])nc21', '[16*]c1cnc(N)nc1', '[5*]N1CC[C@@]([15*])(C)C1', '[1*]C(=O)[C@H](N)CF'] | [['[1*]C(=O)[C@H](N)CF', '[5*]N1CC[C@@]([15*])(C)C1', ['1', '5']], ['[5*]N1CC[C@@]([15*])(C)C1', '[5*]N1CCc2c([14*])nc([14*])nc21', ['4', '5']], ['[5*]N1CCOC[C@@H]1C', '[5*]N1CCc2c([14*])nc([14*])nc21', ['5', '14']], ['[5*]N1CCc2c([14*])nc([14*])nc21', '[16*]c1cnc(N)nc1', ['14', '16']]] |
COCCn1cc(C(=O)N2CCc3sccc3C2)c2ccccc21 | {
"ESOL (logS)": -6.881828600000001,
"LogP": 3.5477000000000025,
"Molecular Weight": 340.44800000000004,
"QED": 0.7278614536096006
} | C19H20N2O2S | ['[3*]OC', '[4*]CC[8*]', '[9*]n1cc([16*])c2ccccc21', '[1*]C([6*])=O', '[5*]N1CCc2sccc2C1'] | [['[1*]C([6*])=O', '[5*]N1CCc2sccc2C1', ['1', '5']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2ccccc21', ['6', '16']], ['[4*]CC[8*]', '[9*]n1cc([16*])c2ccccc21', ['8', '9']]] |
Cc1cc2nc(-c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)[nH]c2cc1C | {
"ESOL (logS)": -8.271450600000001,
"LogP": 6.352840000000004,
"Molecular Weight": 398.8970000000001,
"QED": 0.3844000215854686
} | C24H19ClN4 | ['[14*]c1nc2cc(C)c(C)cc2[nH]1', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[16*]c1ccc(Cl)cc1'] | [['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[14*]c1nc2cc(C)c(C)cc2[nH]1', '[9*]n1cc([16*])c([14*])n1', ['14', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
Cc1[nH]ncc1C(=O)N1CCCCC1CNC(=O)Nc1ccccc1 | {
"ESOL (logS)": -6.117520600000001,
"LogP": 2.5345200000000006,
"Molecular Weight": 341.41499999999996,
"QED": 0.7980570850440403
} | C18H23N5O2 | ['[16*]c1cn[nH]c1C', '[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N1CCCCC1[13*]', ['1', '5']], ['[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*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cn[nH]c1C', ['6', '16']], ['[4*]C[8*]', '[5*]N1CCCCC1[13*]', ['8', '... |
Cc1c[nH]c(-c2nccn2Cc2cnn(-c3ccccc3C)c2)n1 | {
"ESOL (logS)": -6.346126000000002,
"LogP": 3.1240400000000017,
"Molecular Weight": 318.38400000000007,
"QED": 0.628563879959098
} | C18H18N6 | ['[14*]c1nc(C)c[nH]1', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[9*]n1cc([16*])cn1', '[16*]c1ccccc1C'] | [['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '16']], ['[9*]n1cc([16*])cn1', '[16*]c1ccccc1C', ['9', '16']], ['[14*]c1nc(C)c[nH]1', '[9*]n1ccnc1[14*]', ['14', '14']]] |
Cc1nn(C)c(C)c1CC(=O)NCc1ccc(C)n1C | {
"ESOL (logS)": -5.143020399999999,
"LogP": 1.5427599999999992,
"Molecular Weight": 274.368,
"QED": 0.9192478548403489
} | C15H22N4O | ['[16*]c1c(C)nn(C)c1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc(C)n1C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccc(C)n1C', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)nn(C)c1C', ['8', '16']]] |
Cc1cc(-c2n[nH]c3cc(NC(=O)NC4CCc5ccncc5C4)ncc23)ccn1 | {
"ESOL (logS)": -6.1521012000000015,
"LogP": 3.4023200000000022,
"Molecular Weight": 399.45800000000014,
"QED": 0.4892242556232443
} | C22H21N7O | ['[16*]c1ccnc(C)c1', '[14*]c1cc2[nH]nc([14*])c2cn1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCc2ccncc2C1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc2[nH]nc([14*])c2cn1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCc2ccncc2C1', ['5', '15']], ['[14*]c1cc2[nH]nc([14*])c2cn1', '[16*]c1ccnc(C)c1', ['14', '16']]] |
CCOc1cccc(=O)c2c(C)n(CC(=O)c3ccccc3)c(C)c12 | {
"ESOL (logS)": -7.812460800000002,
"LogP": 3.8999400000000026,
"Molecular Weight": 335.403,
"QED": 0.6644954417163652
} | C21H21NO3 | ['[4*]CC', '[3*]O[3*]', '[9*]n1c(C)c2c([16*])cccc(=O)c2c1C', '[6*]C(=O)C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[9*]n1c(C)c2c([16*])cccc(=O)c2c1C', ['3', '16']], ['[6*]C(=O)C[8*]', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)C[8*]', '[9*]n1c(C)c2c([16*])cccc(=O)c2c1C', ['8', '9']]] |
COC(=O)N1CCC(NC(=O)NC2CCC(C)CC2)CC1 | {
"ESOL (logS)": -4.153786800000001,
"LogP": 2.0950999999999995,
"Molecular Weight": 297.3990000000001,
"QED": 0.8196779164499707
} | C15H27N3O3 | ['[3*]OC', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[15*]C1CCC(C)CC1'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[5*]N[5*]', '[15*]C1CCC(C)CC1', ['5', '15']]] |
CCCCCCOC(=O)c1cccc(S)n1 | {
"ESOL (logS)": -7.3915700000000015,
"LogP": 3.1074000000000024,
"Molecular Weight": 239.34000000000003,
"QED": 0.4707867055285856
} | C12H17NO2S | ['[4*]CCCCCC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccc(S)n1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCCC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cccc(S)n1', ['6', '14']]] |
NC(=O)C[C@@H]1NC(=O)[C@H](N)[C@H](O)c2ccc(cc2)Oc2cc3cc(c2O)Oc2ccc(cc2)[C@@H](O)[C@@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@@H](C(=O)NCC13CC4CC(CC(C4)C1)C3)NC2=O | {
"ESOL (logS)": -9.9532944,
"LogP": 2.5452000000000012,
"Molecular Weight": 1095.132,
"QED": 0.12023934303613953
} | C57H58N8O15 | ['[8*]CC(N)=O', '[1*]C(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H](N)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21', '[5*]N[5*]', '[4*]C[8*]', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]([13*])NC(=O)[C@H](N)[C@H](O)c4ccc(cc4)Oc4cc3cc(c4O)Oc3ccc(cc3)[C@H]2O)c2ccc(O)c(c2)-c2c(O)cc(O)cc21', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC(N)=O', '[1*]C(=O)[C@H]1NC(=O)[C@H]2NC(=O)[C@H](NC(=O)[C@@H]3NC(=O)[C@H]([13*... |
COc1cc(NC(=O)C/C(C)=N/NC(=O)c2ccccn2)c(OC)cc1Cl | {
"ESOL (logS)": -8.733748400000001,
"LogP": 2.886700000000001,
"Molecular Weight": 390.8270000000001,
"QED": 0.5587030893881495
} | C18H19ClN4O4 | ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C/C(C)=N/NC([6*])=O', '[14*]c1ccccn1', '[3*]OC'] | [['[1*]C(=O)C/C(C)=N/NC([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c(Cl)cc1[16*]', ['3', '16']], ['[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(=O)C/C(C)=N/NC([6*])=O', '[14*]c1ccccn1', ['6', '14']]] |
Cc1cccc(NC(=O)c2ccc(-c3ccccc3[N+](=O)[O-])o2)c1 | {
"ESOL (logS)": -7.250161600000002,
"LogP": 4.4155200000000026,
"Molecular Weight": 322.3200000000001,
"QED": 0.569019145422873
} | C18H14N2O4 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[14*]c1ccc([14*])o1', '[16*]c1ccccc1[N+](=O)[O-]', ['14', '16']]] |
N#Cc1ccc(C(=O)NCc2ccnc(Oc3ccccc3)c2)cc1 | {
"ESOL (logS)": -7.5676412000000015,
"LogP": 3.675580000000002,
"Molecular Weight": 329.359,
"QED": 0.7746592965143004
} | C20H15N3O2 | ['[16*]c1ccc(C#N)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([16*])ccn1', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(C#N)cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
CCCNC(=O)[C@@H]1CCCN(c2ncnc3sc(C)cc23)C1 | {
"ESOL (logS)": -6.1060268,
"LogP": 2.7423200000000003,
"Molecular Weight": 318.4460000000001,
"QED": 0.9415286229087118
} | C16H22N4OS | ['[4*]CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', '[14*]c1ncnc2sc(C)cc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC[C@@H]([15*])C1', '[14*]c1ncnc2sc(C)cc12', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]([15*])C1', ['6', '15']]] |
CC1O[C@@H](OC2CC(O)[C@@]3(CO)C4C(O)C[C@@]5(C)C(C6=CC(=O)OC6)CC[C@]5(O)C4CC[C@]3(O)C2)C(O)C(O)C1O | {
"ESOL (logS)": -4.150435800000005,
"LogP": -1.5149999999999972,
"Molecular Weight": 584.6590000000006,
"QED": 0.14016402002820666
} | C29H44O12 | ['[13*][C@@H]1OC(C)C(O)C(O)C1O', '[3*]O[3*]', '[15*]C1CC(O)[C@@]2([15*])C3C(O)C[C@@]4(C)C(C5=CC(=O)OC5)CC[C@]4(O)C3CC[C@]2(O)C1', '[8*]CO'] | [['[3*]O[3*]', '[13*][C@@H]1OC(C)C(O)C(O)C1O', ['3', '13']], ['[3*]O[3*]', '[15*]C1CC(O)[C@@]2([15*])C3C(O)C[C@@]4(C)C(C5=CC(=O)OC5)CC[C@]4(O)C3CC[C@]2(O)C1', ['3', '15']], ['[8*]CO', '[15*]C1CC(O)[C@@]2([15*])C3C(O)C[C@@]4(C)C(C5=CC(=O)OC5)CC[C@]4(O)C3CC[C@]2(O)C1', ['8', '15']]] |
Nc1nccn2c1c(-c1ccc(Oc3ccccc3)cc1)nc2[C@H]1CC[C@H](C(=O)O)CC1 | {
"ESOL (logS)": -8.900046400000004,
"LogP": 5.1292000000000035,
"Molecular Weight": 428.4920000000003,
"QED": 0.4568029443394389
} | C25H24N4O3 | ['[14*]c1nc([14*])n2ccnc(N)c12', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccccc1', '[15*][C@H]1CC[C@H]([15*])CC1', '[6*]C(=O)O'] | [['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[6*]C(=O)O', '[15*][C@H]1CC[C@H]([15*])CC1', ['6', '15']], ['[14*]c1nc([14*])n2ccnc(N)c12', '[15*][C@H]1CC[C@H]([15*])CC1', ['14', '15']], ['[14*]c1nc([14*])n2ccnc(N)c12', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CC(C)n1cnc(C(=O)Nc2csc(C34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)c1 | {
"ESOL (logS)": -6.479894800000001,
"LogP": 2.8546000000000005,
"Molecular Weight": 420.56400000000014,
"QED": 0.7874833245739652
} | C18H24N6O2S2 | ['[8*]C(C)C', '[9*]n1cnc([14*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[15*]C12CO[C@@H](C)C[C@H]1CSC(N)=N2'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[9*]n1cnc([14*])c1', ['6', '14']], ['[8*]C(C)C', '[9*]n1cnc([14*])c1', ['8', '9']], ['[15*]C12CO[C@@H](C)C[C@H]1CSC(N)=N2', '[14*]c1csc([14*])n1', ['13', '14']]] |
CCCn1c(C)nn(C[NH+]2CCC(OCC)CC2)c1=S | {
"ESOL (logS)": -6.480177099999999,
"LogP": 1.1738100000000002,
"Molecular Weight": 299.46399999999994,
"QED": 0.8013561480607972
} | C14H27N4OS+ | ['[8*]CCC', '[9*]n1nc(C)n([9*])c1=S', '[8*]C[NH+]1CCC([15*])CC1', '[3*]O[3*]', '[4*]CC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[8*]C[NH+]1CCC([15*])CC1', ['3', '15']], ['[8*]CCC', '[9*]n1nc(C)n([9*])c1=S', ['8', '9']], ['[8*]C[NH+]1CCC([15*])CC1', '[9*]n1nc(C)n([9*])c1=S', ['8', '9']]] |
Cc1ccccc1OCCSc1nnc(C)n1-c1ccccc1 | {
"ESOL (logS)": -8.5225106,
"LogP": 4.055240000000003,
"Molecular Weight": 325.437,
"QED": 0.5061131129220896
} | C18H19N3OS | ['[16*]c1ccccc1C', '[3*]O[3*]', '[4*]CC[4*]', '[11*]S[11*]', '[9*]n1c([14*])nnc1C', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[9*]n1c([14*])nnc1C', '[16*]c1ccccc1', ['9', '16']], ['[11*]S[11*]', '[9*]n1c([14*])nnc1C', ['11', '14']]] |
CCOc1c(O)ccc2c1C(C(=O)c1ccccc1)NCC2 | {
"ESOL (logS)": -6.0497728,
"LogP": 2.8606000000000007,
"Molecular Weight": 297.35400000000004,
"QED": 0.852036151031119
} | C18H19NO3 | ['[4*]CC', '[3*]O[3*]', '[6*]C(=O)C1NCCc2ccc(O)c([16*])c21', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[6*]C(=O)C1NCCc2ccc(O)c([16*])c21', ['3', '16']], ['[6*]C(=O)C1NCCc2ccc(O)c([16*])c21', '[16*]c1ccccc1', ['6', '16']]] |
CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1 | {
"ESOL (logS)": -14.770709000000005,
"LogP": 6.368500000000005,
"Molecular Weight": 652.6700000000002,
"QED": 0.17683153727462292
} | C33H28F4N4O4S | ['[8*]CCCC', '[9*]n1nc([14*])n([9*])c1=O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F', '[8*]C[8*]', '[16*]c1ccc([16*])cc1', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[1*]C([6*])=O', '[16*]c1ccccc1F', ['6', '16']], ['[8*]C[8*]', '[9*]n1nc([14*])n([9*])c1=O', ['8', '9']], ['[8*]CCCC', '[9*]n1nc([14*])n([9*])c1=O', ['8', '14']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8', '16']],... |
COc1ccc(C(CO)NC(=O)Nc2cccc3cccnc23)cc1 | {
"ESOL (logS)": -7.121804800000001,
"LogP": 3.0985000000000014,
"Molecular Weight": 337.379,
"QED": 0.6679081021114665
} | C19H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])CO', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc2cccnc12'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])CO', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']], ['[4*]C([8*])CO', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCN(CC)S(=O)(=O)N1CCN(c2ccccc2Cl)CC1 | {
"ESOL (logS)": -6.690205800000001,
"LogP": 2.0485999999999995,
"Molecular Weight": 331.86900000000014,
"QED": 0.8291153602366753
} | C14H22ClN3O2S | ['[4*]CC', '[5*]N1CCN(S(=O)(=O)N([5*])[5*])CC1', '[4*]CC', '[16*]c1ccccc1Cl'] | [['[4*]CC', '[5*]N1CCN(S(=O)(=O)N([5*])[5*])CC1', ['4', '5']], ['[4*]CC', '[5*]N1CCN(S(=O)(=O)N([5*])[5*])CC1', ['4', '5']], ['[5*]N1CCN(S(=O)(=O)N([5*])[5*])CC1', '[16*]c1ccccc1Cl', ['5', '16']]] |
Cc1ccc(N2CC(C(=O)Nc3cccc(Cl)c3F)CC2=O)cc1 | {
"ESOL (logS)": -6.392937400000003,
"LogP": 3.7791200000000016,
"Molecular Weight": 346.78900000000016,
"QED": 0.9190812406667931
} | C18H16ClFN2O2 | ['[16*]c1ccc(C)cc1', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(Cl)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(Cl)c1F', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1', ['10', '16']]] |
Cc1cc(Cc2c(C)c(C)c(Cc3cc(C)cc(C(C)(C)C)c3O)c(C)c2C)c(O)c(C(C)(C)C)c1 | {
"ESOL (logS)": -11.050487600000004,
"LogP": 8.724920000000004,
"Molecular Weight": 486.7400000000003,
"QED": 0.38692951002669757
} | C34H46O2 | ['[16*]c1cc(C)cc([16*])c1O', '[8*]C[8*]', '[16*]c1c(C)c(C)c([16*])c(C)c1C', '[8*]C[8*]', '[16*]c1cc(C)cc([16*])c1O', '[8*]C(C)(C)C', '[8*]C(C)(C)C'] | [['[8*]C[8*]', '[16*]c1cc(C)cc([16*])c1O', ['8', '16']], ['[8*]C[8*]', '[16*]c1c(C)c(C)c([16*])c(C)c1C', ['8', '16']], ['[8*]C[8*]', '[16*]c1c(C)c(C)c([16*])c(C)c1C', ['8', '16']], ['[8*]C[8*]', '[16*]c1cc(C)cc([16*])c1O', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c1cc(C)cc([16*])c1O', ['8', '16']], ['[8*]C(C)(C)C', '[16*]c... |
Nc1nccc(-c2cn(C(=O)N3CCOCC3)c3ccccc23)n1 | {
"ESOL (logS)": -3.3707112000000006,
"LogP": 1.9808000000000001,
"Molecular Weight": 323.35599999999994,
"QED": 0.7398178619058801
} | C17H17N5O2 | ['[14*]c1ccnc(N)n1', '[1*]C(=O)n1cc([16*])c2ccccc21', '[5*]N1CCOCC1'] | [['[1*]C(=O)n1cc([16*])c2ccccc21', '[5*]N1CCOCC1', ['1', '5']], ['[14*]c1ccnc(N)n1', '[1*]C(=O)n1cc([16*])c2ccccc21', ['14', '16']]] |
Cc1ccc(N2CCC(CO)C2)nc1C(=O)Nc1c(C)cc(C(=O)O)cc1C | {
"ESOL (logS)": -7.1382324000000015,
"LogP": 2.7759600000000004,
"Molecular Weight": 383.44800000000015,
"QED": 0.7336614087422408
} | C21H25N3O4 | ['[14*]c1ccc(C)c([14*])n1', '[5*]N1CCC([15*])C1', '[8*]CO', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(C)c([16*])c(C)c1', '[6*]C(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])C1', '[14*]c1ccc(C)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(C)c([16*])c(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc(C)c([14*])n1', ['6', '14']], ['[6*]C(=O)O', '[16*]c1cc(C)c([16*])c(C)c1', ['6', '16']], ['[8*]CO', '[5*]N1CCC([15*])C1', ['... |
Cc1[nH]c(C)c(/C=C2/C(=O)Nc3ccc(F)cc32)c1/C=C1/C(=O)Nc2ccc(F)cc21 | {
"ESOL (logS)": -6.661911200000002,
"LogP": 4.895140000000002,
"Molecular Weight": 417.41500000000013,
"QED": 0.5193623111552226
} | C24H17F2N3O2 | ['[7*]=Cc1c(C)[nH]c(C)c1C=[7*]', '[7*]=C1C(=O)Nc2ccc(F)cc21', '[7*]=C1C(=O)Nc2ccc(F)cc21'] | [['[7*]=Cc1c(C)[nH]c(C)c1C=[7*]', '[7*]=C1C(=O)Nc2ccc(F)cc21', ['7', '7']], ['[7*]=Cc1c(C)[nH]c(C)c1C=[7*]', '[7*]=C1C(=O)Nc2ccc(F)cc21', ['7', '7']]] |
Cc1cc2[nH]c(=O)[nH]c(=O)n2n1 | {
"ESOL (logS)": 0.14376040000000023,
"LogP": -0.9806800000000002,
"Molecular Weight": 166.14000000000001,
"QED": 0.5272232148620051
} | C6H6N4O2 | ['Cc1cc2[nH]c(=O)[nH]c(=O)n2n1'] | [] |
CN1CCN(C(=O)Cn2ncc3c4ccccc4n(Cc4ccc(Cl)cc4)c3c2=O)CC1 | {
"ESOL (logS)": -6.9745874000000025,
"LogP": 2.826900000000001,
"Molecular Weight": 449.94200000000023,
"QED": 0.48035319522282766
} | C24H24ClN5O2 | ['[5*]N1CCN(C)CC1', '[1*]C(=O)C[8*]', '[9*]n1ncc2c3ccccc3n([9*])c2c1=O', '[8*]C[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCN(C)CC1', ['1', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ncc2c3ccccc3n([9*])c2c1=O', ['8', '9']], ['[8*]C[8*]', '[9*]n1ncc2c3ccccc3n([9*])c2c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
Cc1cc(C)n2nc(SCC(=O)NC(C)c3ccccc3)nc2n1 | {
"ESOL (logS)": -6.902631200000001,
"LogP": 2.7106400000000006,
"Molecular Weight": 341.44000000000005,
"QED": 0.7225325222088111
} | C17H19N5OS | ['[14*]c1nc2nc(C)cc(C)n2n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C([8*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['11', '14']]] |
O=C(Cc1ccc(OCc2ccc(F)cc2)cc1)NC1(C(=O)O)Cc2ccc(-c3ccc(Cl)cc3)cc2C1 | {
"ESOL (logS)": -12.499749000000003,
"LogP": 6.006000000000005,
"Molecular Weight": 529.9950000000001,
"QED": 0.2931479561295052
} | C31H25ClFNO4 | ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', '[5*]N[5*]', '[15*]C1([15*])Cc2ccc([16*])cc2C1', '[6*]C(=O)O', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[15*]C1([15*])Cc2ccc([16*])cc2C1', '[5*]N[5*]', ['4', '5']], ['[6*]C(=O)O', '[15*]C1([15*])Cc2ccc([16*])cc2C1', ['6', '15']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']... |
O=C(Nc1ccc(Br)cc1F)c1ccn(C(F)F)n1 | {
"ESOL (logS)": -6.029612,
"LogP": 3.432100000000001,
"Molecular Weight": 334.09499999999997,
"QED": 0.934835234717448
} | C11H7BrF3N3O | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc(Br)cc1F', '[9*]n1ccc([14*])n1', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(Br)cc1F', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[8*]C(F)F', '[9*]n1ccc([14*])n1', ['8', '9']]] |
CC(C)C[C@H](NC(CCCc1ccccc1)C(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O | {
"ESOL (logS)": -15.0352708,
"LogP": 3.760200000000001,
"Molecular Weight": 493.6040000000002,
"QED": 0.23236595360992343
} | C28H35N3O5 | ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[4*]C(CCC[8*])C(=O)O', '[16*]c1ccccc1', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[16*]c1c[nH]c2ccccc12'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C(CCC[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C(CCC[8*])C(=O)O', '[16*]c1ccccc1', ['8', '16']], ['[4*][C@@H](C[8*])C(=O)O', '[16*]c1c[nH]c... |
CCCn1nccc1-c1csc(S(=O)(=O)NC(C)CC)c1 | {
"ESOL (logS)": -8.606337000000002,
"LogP": 3.0984000000000016,
"Molecular Weight": 327.4750000000001,
"QED": 0.8496722985979843
} | C14H21N3O2S2 | ['[8*]CCC', '[9*]n1nccc1[14*]', '[12*]S(=O)(=O)c1cc([16*])cs1', '[5*]N[5*]', '[4*]C(C)CC'] | [['[4*]C(C)CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([16*])cs1', ['5', '12']], ['[8*]CCC', '[9*]n1nccc1[14*]', ['8', '9']], ['[9*]n1nccc1[14*]', '[12*]S(=O)(=O)c1cc([16*])cs1', ['14', '16']]] |
CC(=O)c1ccc(Oc2ccc(C(=O)Nc3n[nH]c(C)n3)cc2)cc1 | {
"ESOL (logS)": -7.2803778,
"LogP": 3.3603200000000006,
"Molecular Weight": 336.35100000000006,
"QED": 0.6963768292518547
} | C18H16N4O3 | ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1n[nH]c(C)n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1n[nH]c(C)n1', ['5', '14']], ['[6*]C(C)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
O=C(CCl)NNC(=O)CSc1nnc(Cc2csc(NC(=O)c3ccccc3)n2)n1NC(=O)c1ccccc1 | {
"ESOL (logS)": -11.480577199999999,
"LogP": 2.4398999999999997,
"Molecular Weight": 585.0710000000001,
"QED": 0.12556327909828408
} | C24H21ClN8O4S2 | ['[4*]CC(=O)NNC(=O)CCl', '[11*]S[11*]', '[6*]C(=O)Nn1c([14*])nnc1[14*]', '[8*]C[8*]', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)NNC(=O)CCl', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[6*]C(=O)Nn1c([14*])nnc1[14*]', '[16*]c1ccccc1', ['6', '16']], ['[8*]C[8*]', '[6*]C(=O)Nn1c([14*])nnc1[14*]', ['8', '14... |
CCCCNC(=O)c1cc2c([nH]c1=O)CC(c1ccccc1)CC2=O | {
"ESOL (logS)": -7.083148400000001,
"LogP": 2.817500000000001,
"Molecular Weight": 338.40700000000004,
"QED": 0.8229163197349314
} | C20H22N2O3 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CC(=O)c2cc([16*])c(=O)[nH]c2C1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC(=O)c2cc([16*])c(=O)[nH]c2C1', ['6', '16']], ['[15*]C1CC(=O)c2cc([16*])c(=O)[nH]c2C1', '[16*]c1ccccc1', ['15', '16']]] |
CC(CN(C)C)N(C)C(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1F | {
"ESOL (logS)": -7.368353600000001,
"LogP": 2.9166000000000016,
"Molecular Weight": 374.33799999999997,
"QED": 0.753415072484732
} | C16H18F4N4O2 | ['[4*]CC([4*])C', '[5*]N(C)C', '[5*]N([5*])C', '[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[14*]c1noc([14*])n1', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]CC([4*])C', '[5*]N([5*])C', ['4', '5']], ['[4*]CC([4*])C', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[8*]C(F)(F)F', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccc([16*])c(F)c1', ['14', '16']]] |
CCCN(C)C(=O)NCC(C)(C)NS(C)(=O)=O | {
"ESOL (logS)": -5.825677799999999,
"LogP": 0.36560000000000065,
"Molecular Weight": 265.37899999999996,
"QED": 0.7278612787431601
} | C10H23N3O3S | ['[4*]CCC', '[5*]N([5*])C', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC([4*])(C)C', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC', '[5*]N([5*])C', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']]] |
CCCCCOC(=O)/C=C/C(=O)OCCCCC | {
"ESOL (logS)": -10.4612424,
"LogP": 3.009400000000001,
"Molecular Weight": 256.3419999999999,
"QED": 0.3423488043351648
} | C14H24O4 | ['[4*]CCCCC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[1*]C(=O)C=[7*]', '[3*]O[3*]', '[4*]CCCCC'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[3*]O[3*]', '[4*]CCCCC', ['3', '4']], ['[1*]C(=O)C=[7*]', '[1*]C(=O)C=[7*]', ['7', '7']]] |
Cc1ccc(C(=O)Nc2ccc3[nH]ccc3c2)c(-n2cnnn2)c1C | {
"ESOL (logS)": -5.5567016,
"LogP": 3.012740000000001,
"Molecular Weight": 332.3670000000001,
"QED": 0.6034314233268618
} | C18H16N6O | ['[16*]c1ccc(C)c(C)c1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]ccc2c1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ccc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(C)c(C)c1[16*]', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1ccc(C)c(C)c1[16*]', ['9', '16']]] |
CN(/N=N/c1ccc(C#N)cc1)C(=O)CCc1cccc(O)c1 | {
"ESOL (logS)": -7.1685956000000015,
"LogP": 3.353780000000002,
"Molecular Weight": 308.34099999999995,
"QED": 0.6781345235053919
} | C17H16N4O2 | ['[8*]CCC(=O)N(C)/N=N/c1ccc(C#N)cc1', '[16*]c1cccc(O)c1'] | [['[8*]CCC(=O)N(C)/N=N/c1ccc(C#N)cc1', '[16*]c1cccc(O)c1', ['8', '16']]] |
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