smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1nnc(C(C)C)n1C1CCN(C(C)C[C@H](NC(=O)C2CCCC2)c2ccccc2)CC1 | {
"ESOL (logS)": -11.423351400000005,
"LogP": 5.173120000000004,
"Molecular Weight": 451.65900000000033,
"QED": 0.6011229702808283
} | C27H41N5O | ['[9*]n1c([14*])nnc1C', '[8*]C(C)C', '[5*]N1CCC([15*])CC1', '[4*]C(C)C[C@H]([4*])[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C[C@H]([4*])[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[4*]C(C)C[C@H]([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[8*]C(C)C', '[9*]n1c([14*])nnc1C', ['8', '14']], ['[4*]C(C)C[C@H]([4*])[8*]', '[16*]c1ccccc1', ['8', '16'... |
CN(CC1CCCO1)C(=O)c1cc(N2CCCC2=O)ccc1Cl | {
"ESOL (logS)": -6.4024918,
"LogP": 2.7178000000000004,
"Molecular Weight": 336.81899999999996,
"QED": 0.8491071394322578
} | C17H21ClN2O3 | ['[5*]N([5*])C', '[4*]C[8*]', '[13*]C1CCCO1', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', '[10*]N1CCCC1=O'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[10*]N1CCCC1=O', '[16*]c1ccc(Cl)c([16*])c1', ['10', '16']]] |
CN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC1 | {
"ESOL (logS)": -4.537592,
"LogP": 1.6816,
"Molecular Weight": 271.32,
"QED": 0.9232939238675968
} | C15H17N3O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']]] |
CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCN)OC1=O | {
"ESOL (logS)": -5.8464946000000015,
"LogP": 1.3726999999999998,
"Molecular Weight": 479.6280000000003,
"QED": 0.4382854485382024
} | C21H29N5O4S2 | ['[8*]C(C)C', '[7*]=C[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H]([13*])C(=O)O1', '[7*]=CCCN'] | [['[7*]=C[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H]([13*])C(=O)O1', '[7*]=CCCN', ['7', '7']], ['[8*]C(C)C', '[7*]=C[C@@H]1CC(=O)NCc2nc(cs2)C2=N[C@@](C)(CS2)C(=O)N[C@@H]([13*])C(=O)O1', ['8', '13']]] |
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)/C=C\Cl)cn3C)cn2C)cc1C(=O)NCCC(=N)N | {
"ESOL (logS)": -10.907149100000002,
"LogP": 1.95357,
"Molecular Weight": 542.0000000000002,
"QED": 0.13001376359197467
} | C24H28ClN9O4 | ['[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C(=O)/C=C\\Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(=N)N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)/C=C\\Cl', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(=N)N', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])cn1C', ['5', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])cn1C', ['5', ... |
Cc1ccccc1[C@H]1CCN(C(=O)CSCc2ccncc2)C1 | {
"ESOL (logS)": -7.658854600000003,
"LogP": 3.639320000000003,
"Molecular Weight": 326.46500000000003,
"QED": 0.8409004988196491
} | C19H22N2OS | ['[16*]c1ccccc1C', '[5*]N1CC[C@H]([15*])C1', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C[4*]', '[5*]N1CC[C@H]([15*])C1', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']], ['[5*]N1CC[C@H]([15*])C1', '[16*]c1ccccc1C', ['15', '16']]] |
CCc1ccc(Cl)c(CC)c1NC(=O)NCc1ccnn1C | {
"ESOL (logS)": -7.416708800000001,
"LogP": 3.5200000000000014,
"Molecular Weight": 320.824,
"QED": 0.8851901130086375
} | C16H21ClN4O | ['[8*]CC', '[16*]c1ccc(Cl)c([16*])c1[16*]', '[8*]CC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccnn1C'] | [['[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*]c1ccc(Cl)c([16*])c1[16*]', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccnn1C', ['8', '14']], ['[8*]CC', '[16*]c1ccc(Cl)c([16*])c1[16*]', ['8', '16']], ['[8*]CC', '[16*]c1ccc(Cl)c... |
COc1ccc2c3c1O[C@H]1C(=O)/C(=C/c4ccccc4)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 | {
"ESOL (logS)": -7.372763600000003,
"LogP": 3.5219000000000023,
"Molecular Weight": 443.54300000000035,
"QED": 0.7331085170815261
} | C28H29NO4 | ['[3*]OC', '[5*]N1CC[C@]23c4c5ccc([16*])c4O[C@H]2C(=O)C(=[7*])C[C@@]3(O)[C@H]1C5', '[7*]=Cc1ccccc1', '[4*]C[8*]', '[15*]C1CC1'] | [['[3*]OC', '[5*]N1CC[C@]23c4c5ccc([16*])c4O[C@H]2C(=O)C(=[7*])C[C@@]3(O)[C@H]1C5', ['3', '16']], ['[4*]C[8*]', '[5*]N1CC[C@]23c4c5ccc([16*])c4O[C@H]2C(=O)C(=[7*])C[C@@]3(O)[C@H]1C5', ['4', '5']], ['[5*]N1CC[C@]23c4c5ccc([16*])c4O[C@H]2C(=O)C(=[7*])C[C@@]3(O)[C@H]1C5', '[7*]=Cc1ccccc1', ['7', '7']], ['[4*]C[8*]', '[15*... |
CCN(CC)[c+]1sc2c(s1)C(c1ccc(Cl)cc1)Oc1c(I)cc(I)cc1-2.[O-][Cl+3]([O-])([O-])[O-] | {
"ESOL (logS)": -8.872426200000003,
"LogP": 3.192300000000002,
"Molecular Weight": 740.2060000000001,
"QED": 0.30111719819089106
} | C20H17Cl2I2NO5S2 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[14*][c+]1sc2c(s1)C(c1ccc(Cl)cc1)Oc1c(I)cc(I)cc1-2', '[O-][Cl+3]([O-])([O-])[O-]'] | [['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[14*][c+]1sc2c(s1)C(c1ccc(Cl)cc1)Oc1c(I)cc(I)cc1-2', ['5', '14']]] |
CC(NC(=O)c1cnn(-c2ccc(F)cc2)n1)C(=O)N1CCCCC1 | {
"ESOL (logS)": -5.513779600000001,
"LogP": 1.5372,
"Molecular Weight": 345.3780000000002,
"QED": 0.9114121225768624
} | C17H20FN5O2 | ['[1*]C(=O)C([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1ncc([14*])n1', '[16*]c1ccc(F)cc1', '[5*]N1CCCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N1CCCCC1', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ncc([14*])n1', ['6', '14']], ['[9*]n1ncc([14*])n1', '[16*]c1ccc(F)cc1', ['9', '16']]] |
CC(=O)c1oc(Cc2cn(C)c3ccccc23)nc1C | {
"ESOL (logS)": -5.518474800000001,
"LogP": 3.2681200000000024,
"Molecular Weight": 268.316,
"QED": 0.6848753487352139
} | C16H16N2O2 | ['[6*]C(C)=O', '[14*]c1nc(C)c([14*])o1', '[8*]C[8*]', '[16*]c1cn(C)c2ccccc12'] | [['[6*]C(C)=O', '[14*]c1nc(C)c([14*])o1', ['6', '14']], ['[8*]C[8*]', '[14*]c1nc(C)c([14*])o1', ['8', '14']], ['[8*]C[8*]', '[16*]c1cn(C)c2ccccc12', ['8', '16']]] |
O=C(Cc1csc(NC(=O)c2cnc3ccccc3n2)n1)NO | {
"ESOL (logS)": -5.0554092,
"LogP": 1.3864999999999998,
"Molecular Weight": 329.341,
"QED": 0.4916766080613823
} | C14H11N5O3S | ['[8*]CC(=O)NO', '[14*]c1csc([14*])n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnc2ccccc2n1', ['6', '14']], ['[8*]CC(=O)NO', '[14*]c1csc([14*])n1', ['8', '14']]] |
O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1c1ccc(Cl)cn1 | {
"ESOL (logS)": -5.449180200000001,
"LogP": 3.5970000000000013,
"Molecular Weight": 353.72100000000006,
"QED": 0.3983944108152251
} | C17H8ClN3O4 | ['[10*]N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O', '[14*]c1ccc(Cl)cn1'] | [['[10*]N1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O', '[14*]c1ccc(Cl)cn1', ['10', '14']]] |
C[N+](C)(C)CCc1ccc(O)cc1.[I-] | {
"ESOL (logS)": -2.9787720000000006,
"LogP": -1.355099999999998,
"Molecular Weight": 307.17499999999995,
"QED": 0.5405257492570116
} | C11H18INO | ['[5*][N+](C)(C)C', '[4*]CC[8*]', '[16*]c1ccc(O)cc1', '[I-]'] | [['[4*]CC[8*]', '[5*][N+](C)(C)C', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']]] |
C[C@@H]1CC[C@@H](Oc2cc(C#N)ccn2)CN1C(=O)c1ccc(OCCO)cc1-n1nccn1 | {
"ESOL (logS)": -8.386218,
"LogP": 1.9771799999999997,
"Molecular Weight": 448.4830000000002,
"QED": 0.5813778747246218
} | C23H24N6O4 | ['[5*]N1C[C@H]([15*])CC[C@H]1C', '[3*]O[3*]', '[14*]c1cc(C#N)ccn1', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[3*]O[3*]', '[4*]CCO', '[9*]n1nccn1'] | [['[1*]C([6*])=O', '[5*]N1C[C@H]([15*])CC[C@H]1C', ['1', '5']], ['[3*]O[3*]', '[4*]CCO', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc(C#N)ccn1', ['3', '14']], ['[3*]O[3*]', '[5*]N1C[C@H]([15*])CC[C@H]1C', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ... |
CCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 | {
"ESOL (logS)": -14.400300400000003,
"LogP": 2.221200000000004,
"Molecular Weight": 698.8620000000002,
"QED": 0.22624529460937728
} | C36H54N6O8 | ['[1*]C(=O)C(=O)C([4*])CCC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1C2CCC(C2)[C@H]1[13*]', '[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[8*]', '[5*]N(C)C', '[16*]c1ccccc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)(C)C', '[5*]N1C2CCC(C2)[C@H]1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C(=O)C([4*])CCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O... |
CC1(C)CN(Cc2c[nH]nc2-c2cccs2)CCO1 | {
"ESOL (logS)": -5.1817066,
"LogP": 2.7490000000000006,
"Molecular Weight": 277.39300000000003,
"QED": 0.9376240945947021
} | C14H19N3OS | ['[5*]N1CCOC(C)(C)C1', '[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', '[14*]c1cccs1'] | [['[4*]C[8*]', '[5*]N1CCOC(C)(C)C1', ['4', '5']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[14*]c1cccs1', ['14', '14']]] |
COc1ccc(C(C)N(C)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1 | {
"ESOL (logS)": -7.4809828000000005,
"LogP": 2.1758000000000006,
"Molecular Weight": 348.4240000000001,
"QED": 0.8662066438474704
} | C17H20N2O4S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C([8*])C', '[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C([8*])C', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[6*]C(N)=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1ccc(C(=O)C2CCCN(Cc3cc(Cl)ccc3O)C2)c(OC)c1 | {
"ESOL (logS)": -8.920600800000003,
"LogP": 4.157700000000003,
"Molecular Weight": 389.87900000000013,
"QED": 0.7516161094363096
} | C21H24ClNO4 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', '[4*]C[8*]', '[16*]c1cc(Cl)ccc1O', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N1CCCC([15*])C1', ['4', '5']], ['[6*]C([6*])=O', '[5*]N1CCCC([15*])C1', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cc(Cl)ccc1O', ['8... |
COc1ncc(-c2cc(NC(=O)c3ccnc(C(C)(C)C#N)c3)cnc2C)cc1N1CCOCC1 | {
"ESOL (logS)": -8.975594800000003,
"LogP": 3.745700000000003,
"Molecular Weight": 472.5490000000003,
"QED": 0.5771556191386497
} | C26H28N6O3 | ['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', '[16*]c1cnc(C)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', '[8*]C(C)(C)C#N', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1ncc([16*])cc1[16*]', ['3', '14']], ['[5*]N[5*]', '[16*]c1cnc(C)c([16*])c1', ['5', '16']], ['[5*]N1CCOCC1', '[14*]c1ncc([16*])cc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])ccn1', ['6', '16']], ['[8*]C(C)(C)C#N', '[14*]c1cc([16*])ccn1', ['8', '... |
C[C@@]12C[C@H](N)[C@@H]1CN(c1nc3c(cc1F)c(=O)c(C(=O)O)cn3C1CC1)C2 | {
"ESOL (logS)": -4.938466,
"LogP": 1.7422000000000002,
"Molecular Weight": 372.40000000000015,
"QED": 0.851070440712772
} | C19H21FN4O3 | ['[5*]N1C[C@H]2[C@@H](N)C[C@@]2(C)C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', '[6*]C(=O)O', '[15*]C1CC1'] | [['[5*]N1C[C@H]2[C@@H](N)C[C@@]2(C)C1', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', ['5', '14']], ['[6*]C(=O)O', '[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', ['6', '16']], ['[9*]n1cc([16*])c(=O)c2cc(F)c([14*])nc21', '[15*]C1CC1', ['9', '15']]] |
CCS(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2 | {
"ESOL (logS)": -5.870077000000001,
"LogP": 2.2441000000000004,
"Molecular Weight": 320.3700000000001,
"QED": 0.9367355051997586
} | C15H16N2O4S | ['[12*]S(=O)(=O)CC', '[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc21', '[1*]C([6*])=O', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccc([16*])cc21', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)CC', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCc2ccc([16*])cc21', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccco1', ['6', '14']]] |
CC(C)C(NC(N)=O)C(=O)NCc1cccc(Cl)c1 | {
"ESOL (logS)": -6.008238800000001,
"LogP": 1.6491000000000005,
"Molecular Weight": 283.759,
"QED": 0.767528315899718
} | C13H18ClN3O2 | ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', '[1*]C(N)=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
Nc1c[nH]c(=O)c(C(=O)NCCN2CCOCC2)c1 | {
"ESOL (logS)": -3.3050992,
"LogP": -0.9808999999999994,
"Molecular Weight": 266.30099999999993,
"QED": 0.6500581595286484
} | C12H18N4O3 | ['[16*]c1cc(N)c[nH]c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(N)c[nH]c1=O', ['6', '16']]] |
CCc1c2ccccc2[n+](C)c2c1[nH]c1ccccc12 | {
"ESOL (logS)": -4.566913600000001,
"LogP": 3.861200000000003,
"Molecular Weight": 261.34799999999996,
"QED": 0.5019649020826268
} | C18H17N2+ | ['[8*]CC', '[16*]c1c2ccccc2[n+](C)c2c1[nH]c1ccccc12'] | [['[8*]CC', '[16*]c1c2ccccc2[n+](C)c2c1[nH]c1ccccc12', ['8', '16']]] |
CC(C)c1ccccc1Oc1ccc(CNC(=O)CC#N)cc1 | {
"ESOL (logS)": -8.531235600000002,
"LogP": 4.1321800000000035,
"Molecular Weight": 308.381,
"QED": 0.872330440490616
} | C19H20N2O2 | ['[8*]C(C)C', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C(=O)CC#N'] | [['[1*]C(=O)CC#N', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C(C)C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COCCn1c(C)cc(C(=O)CSc2ccccc2F)c1C | {
"ESOL (logS)": -9.184012600000003,
"LogP": 3.865440000000003,
"Molecular Weight": 321.41700000000003,
"QED": 0.5729524833040108
} | C17H20FNO2S | ['[3*]OC', '[4*]CC[8*]', '[9*]n1c(C)cc([16*])c1C', '[4*]CC([6*])=O', '[11*]S[11*]', '[16*]c1ccccc1F'] | [['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[4*]CC[8*]', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[11*]S[11*]', '[16*]c1ccccc1F', ['11', '16']]] |
COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@H](O)C[C@@H]12 | {
"ESOL (logS)": -3.9412568000000006,
"LogP": 2.883000000000001,
"Molecular Weight": 302.414,
"QED": 0.838445501099958
} | C19H26O3 | ['[3*]OC', '[16*]c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@H](O)C[C@@H]12'] | [['[3*]OC', '[16*]c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)[C@H](O)C[C@@H]12', ['3', '16']]] |
Cc1cc(SCC(=O)c2c[nH]c3ccccc23)ncn1 | {
"ESOL (logS)": -6.268838800000001,
"LogP": 3.241320000000001,
"Molecular Weight": 283.35600000000005,
"QED": 0.4534731779901723
} | C15H13N3OS | ['[14*]c1cc(C)ncn1', '[11*]S[11*]', '[4*]CC([6*])=O', '[16*]c1c[nH]c2ccccc12'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']], ['[11*]S[11*]', '[14*]c1cc(C)ncn1', ['11', '14']]] |
Cc1ccc(C(=O)CN2C(=O)NC3(CCCCC3C)C2=O)s1 | {
"ESOL (logS)": -5.442716400000001,
"LogP": 2.7399200000000015,
"Molecular Weight": 320.41400000000004,
"QED": 0.6876859774988305
} | C16H20N2O3S | ['[14*]c1ccc(C)s1', '[6*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCCC2C)C1=O'] | [['[6*]C(=O)C[8*]', '[14*]c1ccc(C)s1', ['6', '14']], ['[6*]C(=O)C[8*]', '[10*]N1C(=O)NC2(CCCCC2C)C1=O', ['8', '10']]] |
CN(CC1CCCCC1)C(=O)c1nc(S(C)(=O)=O)n2ccccc12 | {
"ESOL (logS)": -6.1423902,
"LogP": 2.3901000000000003,
"Molecular Weight": 349.4560000000001,
"QED": 0.8495551685976604
} | C17H23N3O3S | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCCCC1', '[1*]C([6*])=O', '[14*]c1nc(S(C)(=O)=O)n2ccccc12'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(S(C)(=O)=O)n2ccccc12', ['6', '14']], ['[4*]C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
COc1ccc2c(c1)CCn1c-2cc2c1CC(C)(C)CC2=O | {
"ESOL (logS)": -4.654555400000001,
"LogP": 3.874900000000003,
"Molecular Weight": 295.382,
"QED": 0.7993162630094108
} | C19H21NO2 | ['[3*]OC', '[16*]c1ccc2c(c1)CCn1c-2cc2c1CC(C)(C)CC2=O'] | [['[3*]OC', '[16*]c1ccc2c(c1)CCn1c-2cc2c1CC(C)(C)CC2=O', ['3', '16']]] |
O=C1C2CCCN2C(=O)CN1CCCCNCC1CCc2ccccc2O1 | {
"ESOL (logS)": -7.990598200000001,
"LogP": 1.5832000000000006,
"Molecular Weight": 371.4810000000001,
"QED": 0.7395885638929398
} | C21H29N3O3 | ['[10*]N1CC(=O)N2CCCC2C1=O', '[4*]CCCC[8*]', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCc2ccccc2O1'] | [['[4*]CCCC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[8*]', '[10*]N1CC(=O)N2CCCC2C1=O', ['8', '10']], ['[4*]C[8*]', '[13*]C1CCc2ccccc2O1', ['8', '13']]] |
CCn1nc(C)cc1C(=O)NCC(=O)NCC(=O)NC | {
"ESOL (logS)": -4.7423138,
"LogP": -1.1965799999999984,
"Molecular Weight": 281.316,
"QED": 0.6090225952576589
} | C12H19N5O3 | ['[8*]CC', '[9*]n1nc(C)cc1[14*]', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]NC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]NC', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1nc(C)cc1[14*]', ['6', '14']], ['[8*]CC', '[9*]n1nc(C)cc1[14*]', ['8', '9'... |
CN1CCN(Cc2cn(C)nc2-c2ccncc2)c2ccccc21 | {
"ESOL (logS)": -5.561609400000001,
"LogP": 2.9385000000000012,
"Molecular Weight": 319.41200000000003,
"QED": 0.7437087896629047
} | C19H21N5 | ['[5*]N1CCN(C)c2ccccc21', '[4*]C[8*]', '[14*]c1nn(C)cc1[16*]', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*]N1CCN(C)c2ccccc21', ['4', '5']], ['[4*]C[8*]', '[14*]c1nn(C)cc1[16*]', ['8', '16']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccncc1', ['14', '16']]] |
Cc1ccc(C)c(NC(=O)N2CCN(C(=O)c3nonc3N)CC2)c1 | {
"ESOL (logS)": -3.7200052000000006,
"LogP": 1.2585399999999998,
"Molecular Weight": 344.3750000000001,
"QED": 0.8466422236734945
} | C16H20N6O3 | ['[16*]c1cc(C)ccc1C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[14*]c1nonc1N'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(C)ccc1C', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nonc1N', ['6', '14']]] |
O=C(OCc1cc(-c2ccccc2)on1)c1cnccn1 | {
"ESOL (logS)": -5.7156982,
"LogP": 2.4886,
"Molecular Weight": 281.271,
"QED": 0.6835583277055456
} | C15H11N3O3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[16*]c1ccccc1', '[14*]c1cnccn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']]] |
CC/[NH+]=C(\N[C@H]1CCN(c2ccc(F)cc2F)C1)N[C@@H]1C[C@@H]1C | {
"ESOL (logS)": -4.9113362,
"LogP": 0.5876000000000008,
"Molecular Weight": 323.411,
"QED": 0.5610745903298779
} | C17H25F2N4+ | ['[5*]NC(N[5*])=[NH+]CC', '[5*]N1CC[C@H]([15*])C1', '[16*]c1ccc(F)cc1F', '[15*][C@@H]1C[C@@H]1C'] | [['[5*]N1CC[C@H]([15*])C1', '[16*]c1ccc(F)cc1F', ['5', '16']], ['[5*]NC(N[5*])=[NH+]CC', '[5*]N1CC[C@H]([15*])C1', ['5', '15']], ['[5*]NC(N[5*])=[NH+]CC', '[15*][C@@H]1C[C@@H]1C', ['5', '15']]] |
CC(C)(C)NC(=O)NC(C(=O)N1C[C@H]2[C@@H](C1C(=O)N[C@@H](CC1CCC1)C(=O)C(N)=O)C2(Cl)Cl)C(C)(C)C | {
"ESOL (logS)": -9.812349600000001,
"LogP": 1.8589000000000009,
"Molecular Weight": 560.5230000000001,
"QED": 0.2640380248469596
} | C25H39Cl2N5O5 | ['[4*]C(C)(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C(C)(C)C', '[5*]N1C[C@H]2[C@@H](C1[13*])C2(Cl)Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)C(N)=O', '[15*]C1CCC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C(C)(C)C', '[5*]N1C[C@H]2[C@@H](C1[13*])C2(Cl)Cl', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[4*][... |
Cc1cccc(NC(=O)CSc2nnc(NC(=O)CN3CCCCC3)s2)c1 | {
"ESOL (logS)": -8.831487400000002,
"LogP": 3.0017200000000015,
"Molecular Weight": 405.5490000000003,
"QED": 0.5439051528363669
} | C18H23N5O2S2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])... |
Cl.Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4ccc(C(=O)Nc5cc(C(=O)Nc6cc(C(=O)Nc7cc(C(=O)NCCC(=N)N)n(C)c7)n(C)c6)n(C)c5)nc4)cn3C)cn2C)cc1C(=O)NCCC(=N)N | {
"ESOL (logS)": -21.8708574,
"LogP": 3.581740000000001,
"Molecular Weight": 1111.0259999999996,
"QED": 0.0386576773742403
} | C49H57Cl2N19O8 | ['Cl', 'Cl', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])cn1C', '[1*]C([6*])=... | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*... |
Cl.O=C(Nc1ccc(Br)cn1)c1ccc(Br)s1 | {
"ESOL (logS)": -6.262329399999999,
"LogP": 4.3422,
"Molecular Weight": 398.507,
"QED": 0.8175971555522326
} | C10H7Br2ClN2OS | ['Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1ccc(Br)cn1', '[14*]c1ccc(Br)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccc(Br)cn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1ccc(Br)s1', ['6', '14']]] |
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N[C@@H](CO)C(N)=O | {
"ESOL (logS)": -19.1073714,
"LogP": 0.38700000000000623,
"Molecular Weight": 710.8969999999999,
"QED": 0.07155782630391491
} | C37H56N7O7+ | ['[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*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCC[4*]', '[5*][N+](C)(C)C', '[5*]N[5*]', '[4*][C@@H](CO)C(N)=O'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[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*])CCCC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['... |
COc1ccc(NC(=O)c2cc(C(N)=O)cs2)cc1F | {
"ESOL (logS)": -5.6443134,
"LogP": 2.247,
"Molecular Weight": 294.307,
"QED": 0.9070345831116695
} | C13H11FN2O3S | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C(N)=O', '[14*]c1cc([16*])cs1', ['6', '16']]] |
O=C1C(=O)N(CCCCCn2cc(COc3cc(=O)oc4ccccc34)nn2)c2ccc([N+](=O)[O-])cc21 | {
"ESOL (logS)": -11.762565200000003,
"LogP": 3.2715000000000014,
"Molecular Weight": 503.47100000000023,
"QED": 0.10436433926867174
} | C25H21N5O7 | ['[8*]CCCCCN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21', '[9*]n1cc([14*])nn1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1cc(=O)oc2ccccc12'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(=O)oc2ccccc12', ['3', '16']], ['[8*]CCCCCN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21', '[9*]n1cc([14*])nn1', ['8', '9']], ['[4*]C[8*]', '[9*]n1cc([14*])nn1', ['8', '14']]] |
CCc1cc(C)c(C(=O)Nc2cc(OC)ccn2)o1 | {
"ESOL (logS)": -5.851798200000001,
"LogP": 2.8063200000000013,
"Molecular Weight": 260.293,
"QED": 0.9176311676481921
} | C14H16N2O3 | ['[8*]CC', '[14*]c1cc(C)c([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc([16*])ccn1', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([16*])ccn1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cc(C)c([14*])o1', ['6', '14']], ['[8*]CC', '[14*]c1cc(C)c([14*])o1', ['8', '14']]] |
CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](N)C(C)C | {
"ESOL (logS)": -9.5970374,
"LogP": 2.3411999999999997,
"Molecular Weight": 325.497,
"QED": 0.5689151419062435
} | C18H35N3O2 | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)[C@@H](N)C(C)C'] | [['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](N)C(C)C', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
CC(NC(=O)Cn1ncc(Cl)c(Cl)c1=O)C12CC3CC(CC(C3)C1)C2 | {
"ESOL (logS)": -6.913559400000003,
"LogP": 3.271200000000002,
"Molecular Weight": 384.3070000000003,
"QED": 0.8667878893822879
} | C18H23Cl2N3O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ncc(Cl)c(Cl)c1=O', '[15*]C12CC3CC(CC(C3)C1)C2'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ncc(Cl)c(Cl)c1=O', ['8', '9']], ['[4*]C([8*])C', '[15*]C12CC3CC(CC(C3)C1)C2', ['8', '15']]] |
CN(C)C(=O)CNC(=O)c1ccc(Br)cc1F | {
"ESOL (logS)": -4.6273181999999995,
"LogP": 1.4062,
"Molecular Weight": 303.131,
"QED": 0.9175804066731346
} | C11H12BrFN2O2 | ['[5*]N(C)C', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Br)cc1F'] | [['[1*]C(=O)C[4*]', '[5*]N(C)C', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Br)cc1F', ['6', '16']]] |
O=C(CC1CCCC1)NCC(Cc1cccc(F)c1)N1CCNC1=O | {
"ESOL (logS)": -8.4589458,
"LogP": 2.4585,
"Molecular Weight": 347.43400000000014,
"QED": 0.7958709456449501
} | C19H26FN3O2 | ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', '[5*]N[5*]', '[4*]CC([8*])C[8*]', '[16*]c1cccc(F)c1', '[10*]N1CCNC1=O'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])C[8*]', '[10*]N1CCNC1=O', ['8', '10']], ['[1*]C(=O)C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[4*]CC([8*])C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
COc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc(OC)c1OC | {
"ESOL (logS)": -8.399033800000002,
"LogP": 2.215,
"Molecular Weight": 394.4490000000002,
"QED": 0.7738517018820947
} | C18H22N2O6S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N(C)C', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(... |
CC(C)CC(CO)NC(=O)Nc1cnn(CC(F)(F)F)c1 | {
"ESOL (logS)": -6.9730418,
"LogP": 1.9739,
"Molecular Weight": 308.304,
"QED": 0.7515619594960863
} | C12H19F3N4O2 | ['[4*]C(CO)CC(C)C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[9*]n1cc([16*])cn1', '[8*]CC(F)(F)F'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(CO)CC(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CC(F)(F)F', '[9*]n1cc([16*])cn1', ['8', '9']]] |
CC1N(CC2CC2)C(=O)COC12CCN(C(=O)c1ccncc1)CC2 | {
"ESOL (logS)": -5.004878399999999,
"LogP": 1.7136999999999991,
"Molecular Weight": 343.427,
"QED": 0.8382074045273494
} | C19H25N3O3 | ['[5*]N1CCC2(CC1)OCC(=O)N([10*])C2C', '[8*]C[8*]', '[15*]C1CC1', '[1*]C([6*])=O', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(CC1)OCC(=O)N([10*])C2C', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccncc1', ['6', '16']], ['[8*]C[8*]', '[5*]N1CCC2(CC1)OCC(=O)N([10*])C2C', ['8', '10']], ['[8*]C[8*]', '[15*]C1CC1', ['8', '15']]] |
Cn1c(C(C)(C)C)nc2cc(NC(=O)C3(O)CCCC3)ccc21 | {
"ESOL (logS)": -4.841657400000001,
"LogP": 3.1144000000000016,
"Molecular Weight": 315.4170000000001,
"QED": 0.8945500454113434
} | C18H25N3O2 | ['[14*]c1nc2cc([16*])ccc2n1C', '[8*]C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1(O)CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1nc2cc([16*])ccc2n1C', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1(O)CCCC1', ['6', '15']], ['[8*]C(C)(C)C', '[14*]c1nc2cc([16*])ccc2n1C', ['8', '14']]] |
Cc1cccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)c1 | {
"ESOL (logS)": -6.392760800000001,
"LogP": 2.9822200000000016,
"Molecular Weight": 308.38100000000003,
"QED": 0.9437378803087154
} | C19H20N2O2 | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]C[8*]', '[10*]N1CC([15*])CC1=O', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1csc2ncc(C(=O)Nc3cc(F)ccc3F)c(=O)n12 | {
"ESOL (logS)": -4.5509092,
"LogP": 2.59492,
"Molecular Weight": 321.30800000000005,
"QED": 0.7889389333529779
} | C14H9F2N3O2S | ['[16*]c1cnc2scc(C)n2c1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1cnc2scc(C)n2c1=O', ['6', '16']]] |
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(=O)CCc1ccccc1 | {
"ESOL (logS)": -9.2545952,
"LogP": 4.813500000000004,
"Molecular Weight": 355.8210000000001,
"QED": 0.5093922896933855
} | C20H18ClNO3 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]c2cc(Cl)ccc2c1[16*]', '[6*]C(=O)CC[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1[nH]c2cc(Cl)ccc2c1[16*]', ['6', '14']], ['[6*]C(=O)CC[8*]', '[14*]c1[nH]c2cc(Cl)ccc2c1[16*]', ['6', '16']], ['[6*]C(=O)CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(O[C@H](Cn1ccnc1)c1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1 | {
"ESOL (logS)": -9.051870000000005,
"LogP": 4.890000000000005,
"Molecular Weight": 445.35000000000025,
"QED": 0.5613824205397538
} | C22H22Cl2N4O2 | ['[1*]C([1*])=O', '[3*]O[3*]', '[4*][C@@H]([8*])C[8*]', '[9*]n1ccnc1', '[16*]c1ccc(Cl)cc1', '[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*][C@@H]([8*])C[8*]', ['3', '4']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[4*][C@@H]([8*])C[8*]', '[9*]n1ccnc1', ['8', '9']], ['[4*][C@@H]([8*])C[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']... |
COc1ccc(OCC(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1 | {
"ESOL (logS)": -8.880434400000002,
"LogP": 4.256000000000002,
"Molecular Weight": 373.41200000000003,
"QED": 0.5295495557683758
} | C22H19N3O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1nc2ccccc2[nH]1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[14*]c1nc2ccccc2[nH]1', '[16*]c1cccc([16*])c1', ['14', '16']]] |
COc1cc(O)c([C@@H]2C[C@H](CCc3ccc(O)cc3)O[C@H](c3ccc(O)cc3)C2)c2c1C(=O)CC(c1ccc(O)cc1)O2 | {
"ESOL (logS)": -12.162727800000006,
"LogP": 6.860800000000008,
"Molecular Weight": 582.6490000000003,
"QED": 0.18623288883418876
} | C35H34O8 | ['[3*]OC', '[13*]C1CC(=O)c2c([16*])cc(O)c([16*])c2O1', '[13*][C@@H]1C[C@H]([15*])C[C@H]([13*])O1', '[8*]CC[8*]', '[16*]c1ccc(O)cc1', '[16*]c1ccc(O)cc1', '[16*]c1ccc(O)cc1'] | [['[3*]OC', '[13*]C1CC(=O)c2c([16*])cc(O)c([16*])c2O1', ['3', '16']], ['[8*]CC[8*]', '[13*][C@@H]1C[C@H]([15*])C[C@H]([13*])O1', ['8', '13']], ['[8*]CC[8*]', '[16*]c1ccc(O)cc1', ['8', '16']], ['[13*][C@@H]1C[C@H]([15*])C[C@H]([13*])O1', '[16*]c1ccc(O)cc1', ['13', '16']], ['[13*]C1CC(=O)c2c([16*])cc(O)c([16*])c2O1', '[1... |
CC(C)CC1Nc2ncnc(N3CCOCC3)c2N(Cc2ccccc2)C1=O.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.109649400000002,
"LogP": 3.3199000000000014,
"Molecular Weight": 495.5020000000001,
"QED": 0.650690855807706
} | C23H28F3N5O4 | ['[8*]CC(C)C', '[8*]CN1C(=O)C([13*])Nc2ncnc([14*])c21', '[5*]N1CCOCC1', '[16*]c1ccccc1', 'O=C(O)C(F)(F)F'] | [['[5*]N1CCOCC1', '[8*]CN1C(=O)C([13*])Nc2ncnc([14*])c21', ['5', '14']], ['[8*]CC(C)C', '[8*]CN1C(=O)C([13*])Nc2ncnc([14*])c21', ['8', '13']], ['[8*]CN1C(=O)C([13*])Nc2ncnc([14*])c21', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(Cl)cc1S(=O)(=O)N(c1cc(C(=O)Nc2ncc(CC(=O)O)s2)cc2c1OCO2)C(C)C | {
"ESOL (logS)": -11.826426800000004,
"LogP": 4.016900000000003,
"Molecular Weight": 568.0290000000002,
"QED": 0.39140801021335403
} | C23H22ClN3O8S2 | ['[3*]OC', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', '[5*]N([5*])[5*]', '[16*]c1cc([16*])c2c(c1)OCO2', '[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cnc([14*])s1', '[8*]CC(=O)O', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', ['3', '16']], ['[4*]C(C)C', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1cc(Cl)ccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[14*]c1cnc([14*])s1', ['5', '14']], ['[5*]N([5*])[5*]', '[16*]c1cc([16*])c2c(c1)OCO2'... |
N#Cc1ccc(OCc2nc3ccccc3c(=O)[nH]2)cc1F | {
"ESOL (logS)": -5.143807,
"LogP": 2.51288,
"Molecular Weight": 295.273,
"QED": 0.8049019886902004
} | C16H10FN3O2 | ['[16*]c1ccc(C#N)c(F)c1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)c(F)c1', ['3', '16']], ['[4*]C[8*]', '[14*]c1nc2ccccc2c(=O)[nH]1', ['8', '14']]] |
CCOc1ncccc1CNC(=O)c1ccccc1C(F)(F)F | {
"ESOL (logS)": -7.4470054,
"LogP": 3.429100000000002,
"Molecular Weight": 324.30199999999996,
"QED": 0.9165991947806912
} | C16H15F3N2O2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[8*]C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[14*]c1ncccc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccccc1[16*]', ['8',... |
CSc1nc2ccsc2c(=O)n1CC(=O)NC(C)(C)C | {
"ESOL (logS)": -4.848476400000001,
"LogP": 2.0946000000000002,
"Molecular Weight": 311.4320000000001,
"QED": 0.6962445611193041
} | C13H17N3O2S2 | ['[11*]SC', '[9*]n1c([14*])nc2ccsc2c1=O', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1c([14*])nc2ccsc2c1=O', ['8', '9']], ['[11*]SC', '[9*]n1c([14*])nc2ccsc2c1=O', ['11', '14']]] |
CCCN(CCN1CCN(c2ccc(-c3cccc(O)c3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1 | {
"ESOL (logS)": -11.042893000000005,
"LogP": 4.489400000000003,
"Molecular Weight": 491.7050000000003,
"QED": 0.48397680034337703
} | C28H37N5OS | ['[4*]CCC', '[5*]N([5*])[5*]', '[4*]CC[4*]', '[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', '[16*]c1cccc(O)c1', '[15*][C@H]1CCc2nc(N)sc2C1'] | [['[4*]CCC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*][C@H]1CCc2nc(N)sc2C1', ['5', '15']], ['[16*]c1ccc([16*])cc1', '[16*]c1cccc(O)c1', ['16', '1... |
C/C=C/Cc1c(O)cc(=O)oc1C | {
"ESOL (logS)": -3.2898832,
"LogP": 1.7724199999999999,
"Molecular Weight": 180.20299999999997,
"QED": 0.7054768263406105
} | C10H12O3 | ['[7*]=CC', '[7*]=CC[8*]', '[16*]c1c(O)cc(=O)oc1C'] | [['[7*]=CC', '[7*]=CC[8*]', ['7', '7']], ['[7*]=CC[8*]', '[16*]c1c(O)cc(=O)oc1C', ['8', '16']]] |
Nc1c(Cl)cc(C2=NCCn3c2c2ccc([N+](=O)[O-])cc2[n+]3[O-])cc1Cl | {
"ESOL (logS)": -5.131079400000003,
"LogP": 2.922900000000001,
"Molecular Weight": 392.2020000000001,
"QED": 0.23748212660216342
} | C16H11Cl2N5O3 | ['Nc1c(Cl)cc(C2=NCCn3c2c2ccc([N+](=O)[O-])cc2[n+]3[O-])cc1Cl'] | [] |
Cc1nn(-c2cccc(Cl)c2Cl)c(C)c1C#N | {
"ESOL (logS)": -4.3426128,
"LogP": 3.667620000000002,
"Molecular Weight": 266.131,
"QED": 0.7897597696386726
} | C12H9Cl2N3 | ['[9*]n1nc(C)c(C#N)c1C', '[16*]c1cccc(Cl)c1Cl'] | [['[9*]n1nc(C)c(C#N)c1C', '[16*]c1cccc(Cl)c1Cl', ['9', '16']]] |
COc1cccc(NC(=O)C(C)OC(=O)c2cccs2)c1 | {
"ESOL (logS)": -6.889842000000001,
"LogP": 2.9407000000000014,
"Molecular Weight": 305.35499999999996,
"QED": 0.862628418112257
} | C15H15NO4S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])C', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CCCc1cc(CNC(=O)c2ccc(N(C)C3CCOC3)nc2)on1 | {
"ESOL (logS)": -8.065009,
"LogP": 2.1772,
"Molecular Weight": 344.4150000000001,
"QED": 0.8290938310803451
} | C18H24N4O3 | ['[8*]CCC', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', '[5*]N([5*])C', '[15*]C1CCOC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[5*]N([5*])C', '[15*]C1CCOC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc([16*])cn1', ['6', '16']], ['[8*]CCC', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([14... |
Cc1cc(NC(=O)COC(=O)c2ccc3c(c2)OCCCO3)no1 | {
"ESOL (logS)": -5.554421000000001,
"LogP": 1.9398199999999999,
"Molecular Weight": 332.3120000000002,
"QED": 0.8539702250006738
} | C16H16N2O6 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCCO2'] | [['[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*]', '[14*]c1cc(C)on1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCCCO2', ['6', '16']]] |
CNc1ccccc1NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 | {
"ESOL (logS)": -11.594381600000002,
"LogP": 6.573500000000005,
"Molecular Weight": 477.59300000000013,
"QED": 0.24681300446158103
} | C28H23N5OS | ['[5*]NC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1[16*]', '[11*]S[11*]', '[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]NC', '[16*]c1ccccc1[16*]', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[7*]=Cc1n[nH]c2cc([16*])ccc12', '[7*]=Cc1ccccn1', ['7', '7']], ['[11*]S[11*]', '[16*]c1ccccc1[16*]', ['11', '16']], ['[11*... |
Cc1ccc(-c2nc3nc(C)cc(N(C)CCO)n3n2)cc1 | {
"ESOL (logS)": -5.3387276,
"LogP": 1.8366399999999998,
"Molecular Weight": 297.362,
"QED": 0.7956508260124813
} | C16H19N5O | ['[16*]c1ccc(C)cc1', '[14*]c1nc2nc(C)cc([14*])n2n1', '[5*]N([5*])C', '[4*]CCO'] | [['[4*]CCO', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1nc2nc(C)cc([14*])n2n1', ['5', '14']], ['[14*]c1nc2nc(C)cc([14*])n2n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COCCNC(=O)Cc1ccc(NC(=O)Nc2cccc(C)c2)cc1 | {
"ESOL (logS)": -8.595543800000002,
"LogP": 2.9441200000000007,
"Molecular Weight": 341.41100000000006,
"QED": 0.6775452394869739
} | C19H23N3O3 | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[1*]C... |
C[C@@H](Nc1nc(N)nc(N)c1C#N)c1nc2c(F)ccc(Cl)c2c(=O)n1-c1cncc(F)c1 | {
"ESOL (logS)": -6.563259,
"LogP": 2.711480000000001,
"Molecular Weight": 469.84300000000013,
"QED": 0.4075365812866394
} | C20H14ClF2N9O | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[14*]c1nc(N)nc(N)c1C#N', '[9*]n1c([14*])nc2c(F)ccc(Cl)c2c1=O', '[16*]c1cncc(F)c1'] | [['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(N)nc(N)c1C#N', ['5', '14']], ['[4*][C@@H]([8*])C', '[9*]n1c([14*])nc2c(F)ccc(Cl)c2c1=O', ['8', '14']], ['[9*]n1c([14*])nc2c(F)ccc(Cl)c2c1=O', '[16*]c1cncc(F)c1', ['9', '16']]] |
CCOc1ccc2nc(SCC(=O)N3c4ccccc4Sc4ccccc43)c(C#N)cc2c1 | {
"ESOL (logS)": -10.104335600000004,
"LogP": 6.426780000000004,
"Molecular Weight": 469.5910000000002,
"QED": 0.31400068171248857
} | C26H19N3O2S2 | ['[4*]CC', '[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2cc1C#N', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2Sc2ccccc21'] | [['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2Sc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[14*]c1nc2ccc([16*])cc2cc1C#N', ['3', '16']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccc([16*])cc2cc1C#N', ['11', '14']]] |
CCOC(=O)C1(CCOC)CCN(Cc2nc(C(C)C)cs2)CC1 | {
"ESOL (logS)": -9.734428200000002,
"LogP": 3.4483000000000024,
"Molecular Weight": 354.5160000000001,
"QED": 0.669395677688012
} | C18H30N2O3S | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', '[4*]CC[8*]', '[3*]OC', '[4*]C[8*]', '[14*]c1csc([14*])n1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[4*]CC[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CCC([15*])([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(C)C', '[14*]c1csc([14*... |
CCC(C)n1nccc1NC(=O)CCc1nc(-c2cccnc2)no1 | {
"ESOL (logS)": -8.4107514,
"LogP": 2.870400000000001,
"Molecular Weight": 340.387,
"QED": 0.709847726105323
} | C17H20N6O2 | ['[8*]C(C)CC', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', '[16*]c1cccnc1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]C(C)CC', '[9*]n1nccc1[14*]', ['8', '9']], ['[1*]C(=O)CC[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1cccnc1', ['14', '16']]] |
CC(F)(F)CN1CCc2c(nn(-c3ccccc3Cl)c2-c2ccc(Cl)cc2)C1=O | {
"ESOL (logS)": -8.771739800000002,
"LogP": 5.4996000000000045,
"Molecular Weight": 436.28900000000016,
"QED": 0.5419620985732293
} | C21H17Cl2F2N3O | ['[8*]CC(C)(F)F', '[9*]n1nc2c(c1[14*])CCN([10*])C2=O', '[16*]c1ccccc1Cl', '[16*]c1ccc(Cl)cc1'] | [['[8*]CC(C)(F)F', '[9*]n1nc2c(c1[14*])CCN([10*])C2=O', ['8', '10']], ['[9*]n1nc2c(c1[14*])CCN([10*])C2=O', '[16*]c1ccccc1Cl', ['9', '16']], ['[9*]n1nc2c(c1[14*])CCN([10*])C2=O', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
C[C@H](NC(=O)[C@@H](CC(=O)NO)CC1CCCCC1)C(=O)O | {
"ESOL (logS)": -7.020614999999999,
"LogP": 1.0577999999999999,
"Molecular Weight": 300.35499999999996,
"QED": 0.41424413113758235
} | C14H24N2O5 | ['[4*][C@@H](C)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@H](C[8*])CC(=O)NO', '[15*]C1CCCCC1'] | [['[1*]C(=O)[C@H](C[8*])CC(=O)NO', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H](C[8*])CC(=O)NO', '[15*]C1CCCCC1', ['8', '15']]] |
CCCn1nccc1NC(=O)C(C#N)c1nc2ccccc2s1 | {
"ESOL (logS)": -7.079129800000001,
"LogP": 3.1486800000000015,
"Molecular Weight": 325.397,
"QED": 0.7807907399697762
} | C16H15N5OS | ['[8*]CCC', '[9*]n1nccc1[14*]', '[5*]N[5*]', '[1*]C(=O)C([8*])C#N', '[14*]c1nc2ccccc2s1'] | [['[1*]C(=O)C([8*])C#N', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1nccc1[14*]', ['5', '14']], ['[8*]CCC', '[9*]n1nccc1[14*]', ['8', '9']], ['[1*]C(=O)C([8*])C#N', '[14*]c1nc2ccccc2s1', ['8', '14']]] |
CCOC(=O)c1cnc(C)nc1Nc1ccccc1 | {
"ESOL (logS)": -5.703568200000001,
"LogP": 2.7053200000000013,
"Molecular Weight": 257.293,
"QED": 0.8530319967799126
} | C14H15N3O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1nc(C)ncc1[16*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1nc(C)ncc1[16*]', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1nc(C)ncc1[16*]', ['6', '16']]] |
C[C@@H](NC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)C(N)=O | {
"ESOL (logS)": -8.2616154,
"LogP": 1.1911,
"Molecular Weight": 529.5520000000001,
"QED": 0.46108121484968834
} | C24H29F2N9O3 | ['[4*][C@H](C)C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1nc([14*])nc([14*])n1', '[5*]N1CCOCC1', '[9*]n1c([14*])nc2ccccc21', '[8*]C(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc([14*])nc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[8*]C(F)F', '[9*]n1c([14*])nc2ccccc21'... |
Nc1nnc(-c2ccccc2)n1Cc1ccccc1Cl | {
"ESOL (logS)": -5.529720000000001,
"LogP": 3.229000000000002,
"Molecular Weight": 284.75,
"QED": 0.8032040586139347
} | C15H13ClN4 | ['[9*]n1c([14*])nnc1N', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[8*]C[8*]', '[9*]n1c([14*])nnc1N', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1Cl', ['8', '16']], ['[9*]n1c([14*])nnc1N', '[16*]c1ccccc1', ['14', '16']]] |
CCc1cc(CNC(=O)c2cc(Cn3ccnc3C(C)C)[nH]n2)on1 | {
"ESOL (logS)": -8.0376276,
"LogP": 2.2582999999999998,
"Molecular Weight": 342.4030000000001,
"QED": 0.6855816677435194
} | C17H22N6O2 | ['[8*]CC', '[14*]c1cc([14*])on1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])[nH]n1', ['6', '14']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]CC', '[14*]c1cc([14*])on1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C[8*]', '[14*]c1cc([14*])... |
CN1CCN(CCCCOc2ccccc2/C=C/c2cccc(Cl)c2)CC1.Cl.Cl | {
"ESOL (logS)": -12.029864600000003,
"LogP": 5.760400000000007,
"Molecular Weight": 457.8730000000001,
"QED": 0.37004147038254015
} | C23H31Cl3N2O | ['[5*]N1CCN(C)CC1', '[4*]CCCC[4*]', '[3*]O[3*]', '[7*]=Cc1ccccc1[16*]', '[7*]=Cc1cccc(Cl)c1', 'Cl', 'Cl'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccccc1[16*]', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCN(C)CC1', ['4', '5']], ['[7*]=Cc1ccccc1[16*]', '[7*]=Cc1cccc(Cl)c1', ['7', '7']]] |
COC(=O)c1ccc2nc(SCc3ccccn3)oc2c1 | {
"ESOL (logS)": -6.3461728000000015,
"LogP": 3.301700000000002,
"Molecular Weight": 300.33900000000006,
"QED": 0.5438586269447547
} | C15H12N2O3S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2o1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[14*]c1nc2ccc([16*])cc2o1', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nc2ccc([16*])cc2o1', ['11', '14']]] |
CCc1ccc(OCn2cc(NS(C)(=O)=O)cn2)cc1 | {
"ESOL (logS)": -6.8829618,
"LogP": 1.8535,
"Molecular Weight": 295.36400000000003,
"QED": 0.8824307418778404
} | C13H17N3O3S | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[3*]OC[8*]', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[12*]S(C)(=O)=O'] | [['[3*]OC[8*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[3*]OC[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
NC(=O)CSc1nnc(SCC2CCCC2)s1 | {
"ESOL (logS)": -7.1232102,
"LogP": 2.3978,
"Molecular Weight": 289.45099999999996,
"QED": 0.814399468465842
} | C10H15N3OS3 | ['[4*]CC(N)=O', '[11*]S[11*]', '[14*]c1nnc([14*])s1', '[11*]S[11*]', '[4*]C[8*]', '[15*]C1CCCC1'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[15*]C1CCCC1', ['8', '15']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])s1', ['11', '14']]] |
CC1CCCN(C(=O)C2CCN(c3ncnc4c3nc3n4CCCCC3)CC2)C1 | {
"ESOL (logS)": -5.289929800000003,
"LogP": 3.0276000000000014,
"Molecular Weight": 396.5390000000003,
"QED": 0.780556578658184
} | C22H32N6O | ['[5*]N1CCCC(C)C1', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[14*]c1ncnc2c1nc1n2CCCCC1'] | [['[1*]C([6*])=O', '[5*]N1CCCC(C)C1', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncnc2c1nc1n2CCCCC1', ['5', '14']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Cc1ccc(C(=O)CSc2nnc(-c3c[nH]c4ccccc34)o2)cc1 | {
"ESOL (logS)": -8.146204600000003,
"LogP": 4.501320000000002,
"Molecular Weight": 349.4150000000001,
"QED": 0.4241076675828395
} | C19H15N3O2S | ['[16*]c1ccc(C)cc1', '[4*]CC([6*])=O', '[11*]S[11*]', '[14*]c1nnc([14*])o1', '[16*]c1c[nH]c2ccccc12'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']], ['[11*]S[11*]', '[14*]c1nnc([14*])o1', ['11', '14']], ['[14*]c1nnc([14*])o1', '[16*]c1c[nH]c2ccccc12', ['14', '16']]] |
CC(C)NC(=O)COc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1 | {
"ESOL (logS)": -7.7092566000000025,
"LogP": 3.3834600000000012,
"Molecular Weight": 424.4640000000001,
"QED": 0.5051502476276529
} | C24H20N6O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[16*]c1c(C#N)c(N)n2c(nc3ccccc32)c1C#N'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[16*]c1ccc([16*])cc1', '[16*]c1c(C#N)c(N)n2c(nc3ccccc32)c1C#N', ['16', '16']]] |
CC(CO)NC(=O)c1ccc(COc2ccccc2C#N)o1 | {
"ESOL (logS)": -6.8397011999999995,
"LogP": 1.8408800000000003,
"Molecular Weight": 300.314,
"QED": 0.8483633164896143
} | C16H16N2O4 | ['[4*]C(C)CO', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc([14*])o1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1C#N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C#N', ['3', '16']], ['[4*]C(C)CO', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NS(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -7.160943400000001,
"LogP": 2.7665000000000006,
"Molecular Weight": 366.78200000000004,
"QED": 0.4971364143659851
} | C15H11ClN2O5S | ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([N+](=O)[O-])cc1', ['7', '7']]] |
CCn1c([C@H](C)NCc2ccc(F)cc2C(F)(F)F)nc2ccccc21 | {
"ESOL (logS)": -8.732205800000003,
"LogP": 5.064900000000004,
"Molecular Weight": 365.374,
"QED": 0.6403362268915826
} | C19H19F4N3 | ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', '[4*][C@H]([8*])C', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1[16*]', '[8*]C(F)(F)F'] | [['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[9*]n1c([14*])nc2ccccc21', ['8', '9']], ['[4*][C@H]([8*])C', '[9*]n1c([14*])nc2ccccc21', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1[16*]', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc(F)cc1[16*]', ['8', '16']]] |
COc1ccc(NC(=O)COC(=O)c2[nH]nc3ccccc23)c(OC)c1 | {
"ESOL (logS)": -7.451798,
"LogP": 2.3756000000000004,
"Molecular Weight": 355.3500000000001,
"QED": 0.6582818949976326
} | C18H17N3O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1[nH]nc2ccccc12', '[3*]OC'] | [['[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']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']], ['[1*]C([6*])=... |
CC(C)(C)c1ccc(C(=O)N2CCN(c3ccc(Nc4ccncc4)nn3)CC2)cc1 | {
"ESOL (logS)": -7.361792800000003,
"LogP": 3.8751000000000024,
"Molecular Weight": 416.5290000000001,
"QED": 0.6958716372289285
} | C24H28N6O | ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1ccc([14*])nn1', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C(C)(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']... |
Cn1c(-c2ccsc2)c(C2CCCC2)c2ccc(C(=O)NC3(C(=O)Nc4ccc(/C=C/C(=O)O)cc4)CCCC3)cc21 | {
"ESOL (logS)": -13.4651806,
"LogP": 7.343500000000005,
"Molecular Weight": 581.7379999999998,
"QED": 0.18954713535152082
} | C34H35N3O4S | ['[14*]c1c([16*])c2ccc([16*])cc2n1C', '[16*]c1ccsc1', '[15*]C1CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CCCC1', ['6', '15']], ['[1*]C([6*])=O', '[14*]c1c([16*])c2ccc([16*])cc2n1C', ['6', '16']], ['[7... |
Cc1cc(Cl)ccc1OCCCNC(=O)c1cnns1 | {
"ESOL (logS)": -7.517379399999999,
"LogP": 2.6988200000000004,
"Molecular Weight": 311.794,
"QED": 0.833110629137271
} | C13H14ClN3O2S | ['[16*]c1ccc(Cl)cc1C', '[3*]O[3*]', '[4*]CCC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cnns1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1C', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cnns1', ['6', '14']]] |
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