smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(NCc1ccco1)c1cnc2sccn2c1=O | {
"ESOL (logS)": -4.1105618,
"LogP": 1.279,
"Molecular Weight": 275.28900000000004,
"QED": 0.7808149868576899
} | C12H9N3O3S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1', '[16*]c1cnc2sccn2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2sccn2c1=O', ['6', '16']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']]] |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2cccc(C#N)c2)cc1 | {
"ESOL (logS)": -9.927194000000004,
"LogP": 4.085300000000003,
"Molecular Weight": 461.52500000000015,
"QED": 0.40217603397143353
} | C28H23N5O2 | ['[4*]CC#C', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc2nc(C)nc(O)c2c1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC#C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc2nc(C... |
C=C1C(=O)O[C@@H]2C[C@]3(C)C(CCC(C)OC(=O)c4cccc(Cl)c4)[C@@H]3C[C@H]12 | {
"ESOL (logS)": -8.717046200000004,
"LogP": 4.809400000000005,
"Molecular Weight": 388.8910000000001,
"QED": 0.5361899615694222
} | C22H25ClO4 | ['[15*]C1[C@@H]2C[C@@H]3C(=C)C(=O)O[C@@H]3C[C@]12C', '[4*]C(C)CC[8*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)CC[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1cccc(Cl)c1', ['6', '16']], ['[4*]C(C)CC[8*]', '[15*]C1[C@@H]2C[C@@H]3C(=C)C(=O)O[C@@H]3C[C@]12C', ['8', '15']]] |
Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1cc(F)ccc1F | {
"ESOL (logS)": -5.8611564,
"LogP": 2.36522,
"Molecular Weight": 317.269,
"QED": 0.9020842323848415
} | C12H9F2NO5S | ['[12*]S(=O)(=O)c1cc([14*])oc1C', '[6*]C(=O)O', '[5*]N[5*]', '[16*]c1cc(F)ccc1F'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1cc([14*])oc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cc(F)ccc1F', ['5', '16']], ['[6*]C(=O)O', '[12*]S(=O)(=O)c1cc([14*])oc1C', ['6', '14']]] |
COc1cc(/C=C2\CCC(CN(C)C)C2=O)ccc1OC(=O)c1ccccc1.Cl | {
"ESOL (logS)": -9.212674400000003,
"LogP": 4.260300000000004,
"Molecular Weight": 415.9170000000001,
"QED": 0.40055788490236843
} | C23H26ClNO4 | ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1CCC([15*])C1=O', '[4*]C[8*]', '[5*]N(C)C', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccccc1', 'Cl'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[7*]=Cc1ccc([16*])c([16*])c1', '[7*]=C1CCC([15*])C1=O', ['7', '7']]... |
COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1 | {
"ESOL (logS)": -7.463777400000001,
"LogP": 2.4932000000000007,
"Molecular Weight": 313.39700000000005,
"QED": 0.8895633971390629
} | C19H23NO3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCc2ccccc2C1'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCc2ccccc2C1', ['4', '5']]] |
CC(C)(C)OC(=O)N1CCC(CCCNc2ccc3c(c2)OCS3(=O)=O)CC1 | {
"ESOL (logS)": -7.922445200000003,
"LogP": 3.6494000000000018,
"Molecular Weight": 410.53600000000023,
"QED": 0.7460742842500149
} | C20H30N2O5S | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', '[4*]CCC[8*]', '[5*]N[5*]', '[16*]c1ccc2c(c1)OCS2(=O)=O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)OCS2(=O)=O', ['5', '16']], ['[4*]CCC[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
O=S(=O)(O)CCNc1ncnc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O | {
"ESOL (logS)": -4.1258756000000005,
"LogP": -2.262499999999999,
"Molecular Weight": 375.3630000000001,
"QED": 0.3437161126061086
} | C12H17N5O7S | ['[4*]CCS(=O)(=O)O', '[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', '[8*]CO'] | [['[4*]CCS(=O)(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[8*]CO', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['8', '13']], ['[9*]n1cnc2c([14*])ncnc21', '[13*]C1O[C@H]([13*])[C@@H](O)[C@H]1O', ['9', '13']]] |
Cc1nnc(NCc2ccc(-n3cncn3)cc2)c(C#N)c1C | {
"ESOL (logS)": -5.5246286,
"LogP": 2.15792,
"Molecular Weight": 305.3450000000001,
"QED": 0.7937295244395303
} | C16H15N7 | ['[14*]c1nnc(C)c(C)c1C#N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cncn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc(C)c(C)c1C#N', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cncn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
CC(C)NC(=O)CN(C)c1ccc(N)c2nonc12 | {
"ESOL (logS)": -4.386920199999999,
"LogP": 0.7657999999999991,
"Molecular Weight": 263.301,
"QED": 0.7905298895756229
} | C12H17N5O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[16*]c1ccc(N)c2nonc12'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc(N)c2nonc12', ['5', '16']]] |
CCC(CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O)SC(C)=O | {
"ESOL (logS)": -15.634127600000003,
"LogP": 4.188700000000004,
"Molecular Weight": 697.9430000000002,
"QED": 0.265223084744201
} | C37H55N5O6S | ['[4*]C(CC)CCCCC[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]2CCCCN2CC1=O', '[8*][C@@H](C)CC', '[8*]C[8*]', '[16*]c1cn(OC)c2ccccc12', '[11*]SC(C)=O'] | [['[4*]C(CC)CCCCC[8*]', '[11*]SC(C)=O', ['4', '11']], ['[4*]C(CC)CCCCC[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]2CCCCN2CC1=O', ['8', '13']], ['[8*][C@@H](C)CC', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@H]2CCCCN2CC1=O', ['8', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])... |
O=C1CCCCC1C(=O)c1ccccc1[N+](=O)[O-] | {
"ESOL (logS)": -4.927134,
"LogP": 2.5368000000000004,
"Molecular Weight": 247.25,
"QED": 0.355663151713317
} | C13H13NO4 | ['[15*]C1CCCCC1=O', '[6*]C([6*])=O', '[16*]c1ccccc1[N+](=O)[O-]'] | [['[6*]C([6*])=O', '[15*]C1CCCCC1=O', ['6', '15']], ['[6*]C([6*])=O', '[16*]c1ccccc1[N+](=O)[O-]', ['6', '16']]] |
N#Cc1cnc(C#N)c(NCc2cccc(Cl)c2)n1 | {
"ESOL (logS)": -4.9019488,
"LogP": 2.4854600000000007,
"Molecular Weight": 269.695,
"QED": 0.9250530946485479
} | C13H8ClN5 | ['[14*]c1nc(C#N)cnc1C#N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc(C#N)cnc1C#N', ['5', '14']], ['[4*]C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
COc1ccc(NC(=O)CN(C)C(=O)c2cccs2)cc1 | {
"ESOL (logS)": -6.651562200000001,
"LogP": 2.4674000000000005,
"Molecular Weight": 304.371,
"QED": 0.922895747444312
} | C15H16N2O3S | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
CCOc1ccccc1CC(=O)N1CCCC(c2ncc[nH]2)C1 | {
"ESOL (logS)": -6.9560592,
"LogP": 2.7571000000000003,
"Molecular Weight": 313.40099999999995,
"QED": 0.9231640823705084
} | C18H23N3O2 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', '[14*]c1ncc[nH]1'] | [['[1*]C(=O)C[8*]', '[5*]N1CCCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1ncc[nH]1', '[5*]N1CCCC([15*])C1', ['14', '15']]] |
CC(C)(C)OC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)N[C@H]1CC[C@H](C(=O)O)C1 | {
"ESOL (logS)": -9.584668,
"LogP": 3.669200000000002,
"Molecular Weight": 448.56000000000023,
"QED": 0.5864487146863103
} | C24H36N2O6 | ['[4*]C(C)(C)C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C([4*])C[8*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C(C)(C)C', '[5*]N[5*]', '[15*][C@H]1CC[C@H]([15*])C1', '[6*]C(=O)O'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C([4*])C[8*]', '[5*]N[5*]', ['... |
CCc1noc(C)c1CN1CCOCC1C1CC1 | {
"ESOL (logS)": -5.446539,
"LogP": 2.1562200000000002,
"Molecular Weight": 250.34199999999993,
"QED": 0.8205099074185924
} | C14H22N2O2 | ['[8*]CC', '[14*]c1noc(C)c1[16*]', '[4*]C[8*]', '[5*]N1CCOCC1[13*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCOCC1[13*]', ['4', '5']], ['[8*]CC', '[14*]c1noc(C)c1[16*]', ['8', '14']], ['[4*]C[8*]', '[14*]c1noc(C)c1[16*]', ['8', '16']], ['[5*]N1CCOCC1[13*]', '[15*]C1CC1', ['13', '15']]] |
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OCCC(C)OC | {
"ESOL (logS)": -11.586323800000002,
"LogP": 2.797600000000001,
"Molecular Weight": 371.9090000000002,
"QED": 0.5847495611824058
} | C18H30ClN3O3 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(N)c(Cl)cc1[16*]', '[3*]O[3*]', '[4*]CCC([4*])C', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCC([4*])C', ['3', '4']], ['[3*]OC', '[4*]CCC([4*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cc(N)c(Cl)cc1[16*]', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])[5*]', ['4', '5']]... |
Cc1ccc(CCNC(=O)Cn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1 | {
"ESOL (logS)": -8.481160200000001,
"LogP": 3.174780000000002,
"Molecular Weight": 429.52400000000017,
"QED": 0.5104340574957151
} | C25H27N5O2 | ['[16*]c1ccc(C)cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1nc2c(=O)n([9*])nc(C)c2c1C', '[16*]c1ccc(C)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1nc2c(=O)n([9*])nc(C)c2c1C', ['8', '9']], ['[4*]CC[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[9*]n1nc2c(=O)n([9*])nc(C)c2c1C', '[16*]c1ccc(C)cc1', ['9', '16']]] |
CC(C)(CC(=O)N[C@H]1C2CC3CC1C[C@](C(N)=O)(C3)C2)NS(=O)(=O)c1cc(F)cc(F)c1 | {
"ESOL (logS)": -8.8604008,
"LogP": 2.2081999999999997,
"Molecular Weight": 469.55400000000014,
"QED": 0.5673289207333045
} | C22H29F2N3O4S | ['[1*]C(=O)CC([4*])(C)C', '[5*]N[5*]', '[15*][C@H]1C2CC3CC1C[C@]([15*])(C3)C2', '[6*]C(N)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)cc(F)c1'] | [['[1*]C(=O)CC([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cc(F)cc(F)c1', ['5', '12']], ['[5*]N[5*]', '[15*][C@H]1C2CC3CC1C[C@]([15*])(C3)C2', ['5', '15']], ['[6*]C(N)=O', '[15*][C@H]1C2CC3CC1C[C@]([15*])(C3)C2', ['6', '15']]] |
CCCS(=O)(=O)c1ccc(C)cc1C(=O)c1ccc(N)cc1 | {
"ESOL (logS)": -7.062851600000001,
"LogP": 2.9919200000000012,
"Molecular Weight": 317.41,
"QED": 0.6790878686241318
} | C17H19NO3S | ['[16*]c1cc(C)ccc1S(=O)(=O)CCC', '[6*]C([6*])=O', '[16*]c1ccc(N)cc1'] | [['[6*]C([6*])=O', '[16*]c1cc(C)ccc1S(=O)(=O)CCC', ['6', '16']], ['[6*]C([6*])=O', '[16*]c1ccc(N)cc1', ['6', '16']]] |
O=c1c2nc3ccccc3oc-2c(O)c2ccccc12 | {
"ESOL (logS)": -3.1276704000000004,
"LogP": 3.151600000000001,
"Molecular Weight": 263.252,
"QED": 0.4948849636924067
} | C16H9NO3 | ['O=c1c2nc3ccccc3oc-2c(O)c2ccccc12'] | [] |
Cc1c(CCCl)c(Cl)n2c(nc3ccc(Cl)cc32)c1C#N | {
"ESOL (logS)": -6.2175660000000015,
"LogP": 4.755700000000003,
"Molecular Weight": 338.6250000000001,
"QED": 0.49930119389422745
} | C15H10Cl3N3 | ['[16*]c1c(C)c(C#N)c2nc3ccc(Cl)cc3n2c1Cl', '[8*]CCCl'] | [['[8*]CCCl', '[16*]c1c(C)c(C#N)c2nc3ccc(Cl)cc3n2c1Cl', ['8', '16']]] |
CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H](C(C)(C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C | {
"ESOL (logS)": -29.543293000000013,
"LogP": -5.231699999999981,
"Molecular Weight": 1634.7200000000003,
"QED": 0.011323671937531404
} | C73H103N17O26 | ['[1*]C(=O)CCCCCCCCC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1c[nH]c2ccccc12', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[13*][C@@H]1NC(=O)CNC(=O)[C@@H]([15*])[C@@H](C)OC(=O)[C@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)CNC(=O)[C@H]([13*... | [['[1*]C(=O)CCCCCCCCC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC(N)=O', '[5*]... |
C[C@@H]1NC(=O)N[C@H](O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC1=O | {
"ESOL (logS)": -12.033097200000006,
"LogP": -0.38519999999998816,
"Molecular Weight": 1110.2859999999998,
"QED": 0.0792877916021496
} | C53H63N11O12S2 | ['[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)N[C@H](O)NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H](N)CSSC[C@H]([13*])NC1=O', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', '[8*]C[8*]', '[16*]c1ccccc1', '[8*]C[8*]', '[16*]c1ccccc1', '[6*]C(=O)O', '[8*]C[8*]', '[16*]c1ccccc1', '[8*][C@@H](C)O'] | [['[6*]C(=O)O', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)N[C@H](O)NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H](N)CSSC[C@H]([13*])NC1=O', ['6', '13']], ['[8*]C[8*]', '[13*][C@@H]1NC(=O)[C@H]([13*])NC(=O)[C@H](C)NC(=O)N[C@H](O)NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])NC(=O)[C@@H]([13*])NC(=O)... |
C=C(C(CC(O)C(C)(C)OC)OC(=O)/C(C)=C\C)[C@@H]1[C@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)[C@]2(C)O[C@@H]2[C@H]1OC(=O)/C(C)=C\C | {
"ESOL (logS)": -15.081671200000002,
"LogP": 4.071600000000003,
"Molecular Weight": 620.7360000000002,
"QED": 0.10446542573655536
} | C33H48O11 | ['[4*]C(CC(O)C([4*])(C)C)C(=C)[C@H]1[C@H]([15*])[C@H]2O[C@@]2(C)[C@@H]([15*])[C@H]1[15*]', '[3*]OC', '[3*]O[3*]', '[1*]C(=O)C(=[7*])C', '[7*]=CC', '[3*]O[3*]', '[1*]C(C)=O', '[3*]O[3*]', '[1*]C(=O)C(=[7*])C', '[7*]=CC', '[3*]O[3*]', '[1*]C(=O)C(=[7*])C', '[7*]=CC'] | [['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=[7*])C', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[4*]C(CC(O)C([4*])(C)C)C(=C)[C@H]1[C@H]([15*])[C@H]2O[C@@]2(C)[C@@H]([15*])[C@H]1[15*]', ['3', '4']], ['[3*]O[3*]', '[4... |
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1NC(=O)c1cc(C(C)=O)on1 | {
"ESOL (logS)": -8.8383976,
"LogP": 3.0688000000000013,
"Molecular Weight": 442.4280000000002,
"QED": 0.4017990101443246
} | C21H22N4O7 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1noc([14*])c1[16*]', '[16*]c1cc([16*])c(O)cc1O', '[8*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[6*]C(C)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1noc([14*])c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1noc([14*])c1[16*]', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[6*]C(C)=O', '[14*]c1... |
Cc1c(Br)cccc1C(=O)NCCCc1n[nH]c(=O)[nH]1 | {
"ESOL (logS)": -6.211854199999999,
"LogP": 1.5315199999999993,
"Molecular Weight": 339.19300000000004,
"QED": 0.7218092661904671
} | C13H15BrN4O2 | ['[16*]c1cccc(Br)c1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[14*]c1n[nH]c(=O)[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(Br)c1C', ['6', '16']], ['[4*]CCC[8*]', '[14*]c1n[nH]c(=O)[nH]1', ['8', '14']]] |
CCN1CC(C(=O)N2CCN(c3nc(C)c(C)s3)CC2)CC1=O | {
"ESOL (logS)": -4.6205304,
"LogP": 1.27694,
"Molecular Weight": 336.4610000000001,
"QED": 0.8342408363380647
} | C16H24N4O2S | ['[8*]CC', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[14*]c1nc(C)c(C)s1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc(C)c(C)s1', ['5', '14']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
Cc1cccc(C)c1C(=O)NCC(c1cnco1)N1CCC(F)(F)CC1 | {
"ESOL (logS)": -7.664122800000003,
"LogP": 3.4936400000000027,
"Molecular Weight": 363.4080000000002,
"QED": 0.8834299583978514
} | C19H23F2N3O2 | ['[16*]c1c(C)cccc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC([4*])[8*]', '[14*]c1cnco1', '[5*]N1CCC(F)(F)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([4*])[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])[8*]', '[5*]N1CCC(F)(F)CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1c(C)cccc1C', ['6', '16']], ['[4*]CC([4*])[8*]', '[14*]c1cnco1', ['8', '14']]] |
O=C(C1CCCO1)N1CCc2ncnc(NC3CCC3)c2CC1.O=C(O)C(F)(F)F | {
"ESOL (logS)": -5.5743624,
"LogP": 2.180499999999999,
"Molecular Weight": 430.42700000000025,
"QED": 0.7574114437752061
} | C19H25F3N4O4 | ['[1*]C([6*])=O', '[13*]C1CCCO1', '[5*]N1CCc2ncnc([14*])c2CC1', '[5*]N[5*]', '[15*]C1CCC1', 'O=C(O)C(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N1CCc2ncnc([14*])c2CC1', ['1', '5']], ['[5*]N[5*]', '[5*]N1CCc2ncnc([14*])c2CC1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCC1', ['5', '15']], ['[1*]C([6*])=O', '[13*]C1CCCO1', ['6', '13']]] |
CN1C(=O)c2[nH]nc(-c3ccc(F)cc3)c2C1c1cccnc1 | {
"ESOL (logS)": -4.722613200000001,
"LogP": 2.785800000000001,
"Molecular Weight": 308.31600000000003,
"QED": 0.7916057815428461
} | C17H13FN4O | ['[14*]c1n[nH]c2c1C(c1cccnc1)N(C)C2=O', '[16*]c1ccc(F)cc1'] | [['[14*]c1n[nH]c2c1C(c1cccnc1)N(C)C2=O', '[16*]c1ccc(F)cc1', ['14', '16']]] |
Cc1nc(N)cc(Cl)c1CNC(=O)c1cnn(Cc2ccccc2)c1 | {
"ESOL (logS)": -7.048404400000001,
"LogP": 2.800420000000001,
"Molecular Weight": 355.82900000000006,
"QED": 0.7364802126962585
} | C18H18ClN5O | ['[16*]c1c(Cl)cc(N)nc1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[9*]n1cc([16*])cn1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1cc([16*])cn1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cc([16*])cn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1c(Cl)cc(N)nc1C', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(NC(=O)CCNC(=O)c2ccc(F)cc2F)ccn1 | {
"ESOL (logS)": -6.718624800000001,
"LogP": 2.42682,
"Molecular Weight": 319.31100000000004,
"QED": 0.8889565212510965
} | C16H15F2N3O2 | ['[16*]c1ccnc(C)c1', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1F'] | [['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccnc(C)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1F', ['6', '16']]] |
COC(=O)CCNC(=O)c1nc(-c2ccccc2)oc1C1CC1 | {
"ESOL (logS)": -7.415411200000001,
"LogP": 2.5119000000000007,
"Molecular Weight": 314.3410000000002,
"QED": 0.8285455964643953
} | C17H18N2O4 | ['[3*]OC', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C(=O)CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])o1', ['6', '14']], ['[14*]c1nc([14*])c([14*])o1', '[15*]C1CC1', ['14', '15']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1ccccc1', ['14', '16']]] |
CC1CCC(C(=O)N2CCC(Oc3cccc(Cl)c3)C2)O1 | {
"ESOL (logS)": -5.601652600000001,
"LogP": 2.8872000000000018,
"Molecular Weight": 309.79300000000006,
"QED": 0.8615541192554155
} | C16H20ClNO3 | ['[13*]C1CCC(C)O1', '[1*]C([6*])=O', '[5*]N1CCC([15*])C1', '[3*]O[3*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])C1', ['1', '5']], ['[3*]O[3*]', '[5*]N1CCC([15*])C1', ['3', '15']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1', ['3', '16']], ['[1*]C([6*])=O', '[13*]C1CCC(C)O1', ['6', '13']]] |
NCCCNCCCN | {
"ESOL (logS)": -4.2399506,
"LogP": -0.7263999999999986,
"Molecular Weight": 131.22299999999998,
"QED": 0.416527485911045
} | C6H17N3 | ['[4*]CCCN', '[5*]N[5*]', '[4*]CCCN'] | [['[4*]CCCN', '[5*]N[5*]', ['4', '5']], ['[4*]CCCN', '[5*]N[5*]', ['4', '5']]] |
Cc1ccc(C)c(C(=O)OCC(=O)NCc2cccs2)c1 | {
"ESOL (logS)": -6.879002800000001,
"LogP": 2.838140000000001,
"Molecular Weight": 303.383,
"QED": 0.8641856590758853
} | C16H17NO3S | ['[16*]c1cc(C)ccc1C', '[1*]C([6*])=O', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[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']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(C)ccc1C', ['6', '16']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
Cc1noc(C)c1CCC(=O)Nc1cc(Cl)ccc1F | {
"ESOL (logS)": -6.678521000000002,
"LogP": 3.655240000000002,
"Molecular Weight": 296.72900000000004,
"QED": 0.9365956313064386
} | C14H14ClFN2O2 | ['[16*]c1c(C)noc1C', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1cc(Cl)ccc1F'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(Cl)ccc1F', ['5', '16']], ['[1*]C(=O)CC[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
CCCN1[C@H]2CC[C@@H]1C/C(=C\COC(c1ccccc1)c1ccccc1)C2.O=C(O)C(=O)O | {
"ESOL (logS)": -10.517872600000002,
"LogP": 4.911400000000003,
"Molecular Weight": 451.56300000000016,
"QED": 0.4593896336922956
} | C27H33NO5 | ['[4*]CCC', '[5*]N1[C@@H]2CC[C@H]1CC(=[7*])C2', '[4*]CC=[7*]', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', 'O=C(O)C(=O)O'] | [['[3*]O[3*]', '[4*]CC=[7*]', ['3', '4']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[4*]CCC', '[5*]N1[C@@H]2CC[C@H]1CC(=[7*])C2', ['4', '5']], ['[5*]N1[C@@H]2CC[C@H]1CC(=[7*])C2', '[4*]CC=[7*]', ['7', '7']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COC(=O)CCCCNC(=O)Nc1ccccc1Cl | {
"ESOL (logS)": -7.4824306,
"LogP": 2.8048,
"Molecular Weight": 284.74300000000005,
"QED": 0.6233799376450069
} | C13H17ClN2O3 | ['[3*]OC', '[1*]C(=O)CCCC[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CCCC[4*]', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']]] |
CC(C)NC(=O)c1ccc(CNC(=O)c2ccnc3[nH]ccc23)cc1 | {
"ESOL (logS)": -6.8872420000000005,
"LogP": 2.631100000000001,
"Molecular Weight": 336.39500000000004,
"QED": 0.6692280017898077
} | C19H20N4O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccnc2[nH]ccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccnc2[nH]ccc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ... |
CCN1CCc2c(sc(-n3cccc3)c2C(C)NC(=O)Nc2cc(Cl)c(OC)cc2OC)C1 | {
"ESOL (logS)": -10.970217200000004,
"LogP": 5.470100000000005,
"Molecular Weight": 489.0410000000003,
"QED": 0.4624273733337742
} | C24H29ClN4O3S | ['[4*]CC', '[5*]N1CCc2c(sc([14*])c2[16*])C1', '[9*]n1cccc1', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cc([16*])c(Cl)cc1[16*]', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=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']], ['[4*]CC', '[5*]N1CCc2c(sc([14*])c2[16*])C1', ['4', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]',... |
Cc1cn([C@@H]2C[C@H](O)[C@@H](CNC(=S)NCCc3ccccc3)O2)c(=O)[nH]c1=O | {
"ESOL (logS)": -6.253989000000001,
"LogP": 0.20022000000000056,
"Molecular Weight": 404.4920000000001,
"QED": 0.5095430147185082
} | C19H24N4O4S | ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@@H]1C[C@H](O)[C@@H]([13*])O1', '[4*]C[8*]', '[5*]NC(=S)N[5*]', '[4*]CC[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]NC(=S)N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cc(C)c(=O)[nH]c1=O', '[13*][C@@H]1C[C@H](O)[C@@H]([13*])O1', ['9', '13']]] |
CC[C@]1(C)O/C(=N\OCC(=O)[O-])C(OC(C)C)=C1c1ccc(S(C)(=O)=O)cc1.[Na+] | {
"ESOL (logS)": -6.980172600000003,
"LogP": -1.4908999999999957,
"Molecular Weight": 433.4580000000001,
"QED": 0.36240971340252626
} | C19H24NNaO7S | ['[8*]CC', '[3*]O/N=C1\\O[C@]([13*])(C)C(c2ccc(S(C)(=O)=O)cc2)=C1O[3*]', '[4*]CC(=O)[O-]', '[4*]C(C)C', '[Na+]'] | [['[3*]O/N=C1\\O[C@]([13*])(C)C(c2ccc(S(C)(=O)=O)cc2)=C1O[3*]', '[4*]CC(=O)[O-]', ['3', '4']], ['[3*]O/N=C1\\O[C@]([13*])(C)C(c2ccc(S(C)(=O)=O)cc2)=C1O[3*]', '[4*]C(C)C', ['3', '4']], ['[8*]CC', '[3*]O/N=C1\\O[C@]([13*])(C)C(c2ccc(S(C)(=O)=O)cc2)=C1O[3*]', ['8', '13']]] |
CC(c1ccccc1)(c1c[nH]c2ccc(Br)cc12)c1c[nH]c2ccc(Br)cc12 | {
"ESOL (logS)": -9.735181000000003,
"LogP": 7.528500000000004,
"Molecular Weight": 494.23000000000013,
"QED": 0.2600567180629948
} | C24H18Br2N2 | ['[8*]C([8*])([8*])C', '[16*]c1ccccc1', '[16*]c1c[nH]c2ccc(Br)cc12', '[16*]c1c[nH]c2ccc(Br)cc12'] | [['[8*]C([8*])([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[8*]C([8*])([8*])C', '[16*]c1c[nH]c2ccc(Br)cc12', ['8', '16']], ['[8*]C([8*])([8*])C', '[16*]c1c[nH]c2ccc(Br)cc12', ['8', '16']]] |
Cc1ccc(CSc2nc3c(c(N(C)C)n2)CCCC3)cc1 | {
"ESOL (logS)": -7.013449600000002,
"LogP": 4.022120000000003,
"Molecular Weight": 313.47000000000014,
"QED": 0.6295139129096224
} | C18H23N3S | ['[16*]c1ccc(C)cc1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nc([14*])c2c(n1)CCCC2', '[5*]N(C)C'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N(C)C', '[14*]c1nc([14*])c2c(n1)CCCC2', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])c2c(n1)CCCC2', ['11', '14']]] |
COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@](C)(O)[C@H](OC)[C@@H](O)[C@H]([C@@]2(C)C1=O)[C@@]34C | {
"ESOL (logS)": -4.1761762000000004,
"LogP": 1.4563999999999995,
"Molecular Weight": 408.49100000000016,
"QED": 0.6670024351927073
} | C22H32O7 | ['[15*][C@@H]1[C@@H](O)[C@@H]2[C@@]3(C)C(=O)C(OC)=C[C@@H](C)[C@@H]3C[C@H]3OC(=O)C[C@@H]([C@]1(C)O)[C@@]23C', '[3*]OC'] | [['[3*]OC', '[15*][C@@H]1[C@@H](O)[C@@H]2[C@@]3(C)C(=O)C(OC)=C[C@@H](C)[C@@H]3C[C@H]3OC(=O)C[C@@H]([C@]1(C)O)[C@@]23C', ['3', '15']]] |
COC(=O)CNC(=O)/C=C/c1ccc(OC)cc1 | {
"ESOL (logS)": -5.3839372,
"LogP": 0.9975999999999996,
"Molecular Weight": 249.26600000000002,
"QED": 0.624220047617902
} | C13H15NO4 | ['[3*]OC', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[4*]', '[3*]OC', ['1', '3']], ['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', ['7', '7']]] |
Cc1ccc(S(=O)(=O)c2nnn3c2nc(NC(C)C)c2sccc23)cc1 | {
"ESOL (logS)": -6.687765600000002,
"LogP": 3.3005200000000023,
"Molecular Weight": 387.4900000000001,
"QED": 0.5778550802280515
} | C17H17N5O2S2 | ['[14*]c1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccsc12', '[5*]N[5*]', '[4*]C(C)C'] | [['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2c(S(=O)(=O)c3ccc(C)cc3)nnn2c2ccsc12', ['5', '14']]] |
C[C@@H]1CC(=O)NCCN1c1nn2cc(C(C)(C)C)nc2s1 | {
"ESOL (logS)": -3.1599756,
"LogP": 1.8031,
"Molecular Weight": 307.423,
"QED": 0.8724966723869789
} | C14H21N5OS | ['[5*]N1CCNC(=O)C[C@H]1C', '[14*]c1cn2nc([14*])sc2n1', '[8*]C(C)(C)C'] | [['[5*]N1CCNC(=O)C[C@H]1C', '[14*]c1cn2nc([14*])sc2n1', ['5', '14']], ['[8*]C(C)(C)C', '[14*]c1cn2nc([14*])sc2n1', ['8', '14']]] |
CCc1ccc(N2CC(C(=O)N(C)Cc3cccnc3)CC2=O)cc1 | {
"ESOL (logS)": -7.106987600000002,
"LogP": 2.655500000000001,
"Molecular Weight": 337.42300000000006,
"QED": 0.8427413446802783
} | C20H23N3O2 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cc1ccc(-c2cn3ccc(C)cc3n2)cc1 | {
"ESOL (logS)": -4.105632400000001,
"LogP": 3.618140000000002,
"Molecular Weight": 222.29100000000003,
"QED": 0.6143840408553064
} | C15H14N2 | ['[16*]c1ccc(C)cc1', '[14*]c1cn2ccc(C)cc2n1'] | [['[14*]c1cn2ccc(C)cc2n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
COc1ccc(NC(=O)CN2CCCCC2)cc1 | {
"ESOL (logS)": -5.4109692,
"LogP": 2.1196,
"Molecular Weight": 248.32599999999994,
"QED": 0.8870781876108625
} | C14H20N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C(=O)C[4*]', '[5*]N1CCCCC1', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']]] |
Fc1cccc(-c2cnc3cnc(-c4ccccc4)cn23)c1 | {
"ESOL (logS)": -5.563252600000002,
"LogP": 4.202400000000003,
"Molecular Weight": 289.31300000000005,
"QED": 0.5533010150336306
} | C18H12FN3 | ['[16*]c1cccc(F)c1', '[14*]c1cn2c([14*])cnc2cn1', '[16*]c1ccccc1'] | [['[14*]c1cn2c([14*])cnc2cn1', '[16*]c1cccc(F)c1', ['14', '16']], ['[14*]c1cn2c([14*])cnc2cn1', '[16*]c1ccccc1', ['14', '16']]] |
COc1cccc(-c2c(-c3ccncc3)nn3c(-c4ccc(N5C[C@@H]6C[C@H]5CN6)cc4)ccnc23)c1 | {
"ESOL (logS)": -8.905493600000003,
"LogP": 4.684400000000004,
"Molecular Weight": 474.5680000000002,
"QED": 0.3988765463666865
} | C29H26N6O | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*]c1ccncc1', '[16*]c1ccc([16*])cc1', '[5*]N1C[C@@H]2C[C@H]1CN2'] | [['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N1C[C@@H]2C[C@H]1CN2', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*]c1ccncc1', ['14', '16']], ['[14*]c1nn2c([14*])ccnc2c1[16*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1cccc([16*])c1', '[14*]c1nn2c([14*])ccnc2c1[16*]', ['1... |
Cc1cc(C(=O)Nc2cccc3c2O[C@@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@H](C)CO)C3=O)n(C)n1 | {
"ESOL (logS)": -10.764505400000004,
"LogP": 3.713020000000003,
"Molecular Weight": 525.6940000000004,
"QED": 0.545128558858801
} | C29H43N5O4 | ['[14*]c1cc(C)nn1C', '[1*]C([6*])=O', '[5*]N[5*]', '[10*]N1C[C@H](C)[C@H]([13*])Oc2c([16*])cccc2C1=O', '[4*]C[8*]', '[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CCCCC1', '[8*][C@H](C)CO'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N[5*]', '[10*]N1C[C@H](C)[C@H]([13*])Oc2c([16*])cccc2C1=O', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(C)nn1C', ['6', '14']], ['[8*][C@H](C)CO', '[10*]N1C[C@H](C)[C@H]([13*])Oc2c([16*... |
CCCN1Cc2nc(NC(=O)[C@H](C)NC)ccc2N(c2ccccc2)C1=O | {
"ESOL (logS)": -8.122579600000002,
"LogP": 3.1117000000000017,
"Molecular Weight": 367.4530000000001,
"QED": 0.8223546310861214
} | C20H25N5O2 | ['[8*]CCC', '[10*]N1Cc2nc([14*])ccc2N(c2ccccc2)C1=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]NC'] | [['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]NC', ['4', '5']], ['[5*]N[5*]', '[10*]N1Cc2nc([14*])ccc2N(c2ccccc2)C1=O', ['5', '14']], ['[8*]CCC', '[10*]N1Cc2nc([14*])ccc2N(c2ccccc2)C1=O', ['8', '10']]] |
COC(=O)NCCCC(=O)N(C)Cc1c(C)nc2sc(C)cn12 | {
"ESOL (logS)": -7.243845800000001,
"LogP": 2.10724,
"Molecular Weight": 338.43300000000005,
"QED": 0.8186063108321748
} | C15H22N4O3S | ['[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CCC[4*]', '[5*]N([5*])C', '[4*]C[8*]', '[14*]c1c(C)nc2sc(C)cn12'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C(=O)CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[14*]c1c(C)nc2sc(C)cn12', ['8', '14']]] |
COc1cccc(NC(=O)COc2ccc(C(=O)NC(C)C)cc2)c1 | {
"ESOL (logS)": -8.542916000000002,
"LogP": 2.850900000000001,
"Molecular Weight": 342.395,
"QED": 0.811095603184921
} | C19H22N2O4 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', ... |
OCc1nnc2n1N=C(c1ccc(Cl)cc1)CS2 | {
"ESOL (logS)": -3.721185,
"LogP": 1.7818999999999998,
"Molecular Weight": 280.74,
"QED": 0.9107734528900628
} | C11H9ClN4OS | ['[8*]CO', '[14*]c1nnc2n1N=C(c1ccc(Cl)cc1)CS2'] | [['[8*]CO', '[14*]c1nnc2n1N=C(c1ccc(Cl)cc1)CS2', ['8', '14']]] |
CC(C)C[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](Cc2ccccc2)NC1=O | {
"ESOL (logS)": -11.390881400000005,
"LogP": 2.803200000000004,
"Molecular Weight": 599.8170000000003,
"QED": 0.3461473849785829
} | C33H53N5O5 | ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])NC1=O', '[8*]CC(C)C', '[8*]C(C)C', '[8*]CC(C)C', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]CC(C)C', '[13*][C@@H]1NC(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])NC(=O)[C@H]([13*])N(C)C(=O)[C@H]([13*])NC1=O', ['8', '13']], ['[8*]C(C)C', '[13*][C@@H]1NC(=O)[C@@H]([13*])NC(=O)[C@@H]([13*])... |
CC1CN(S(=O)(=O)NCCOc2ccc(Cl)cc2)CC(C)O1 | {
"ESOL (logS)": -7.1601944,
"LogP": 1.6624000000000003,
"Molecular Weight": 348.8520000000001,
"QED": 0.7938744020008415
} | C14H21ClN2O4S | ['[5*]NS(=O)(=O)N1CC(C)OC(C)C1', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]NS(=O)(=O)N1CC(C)OC(C)C1', ['4', '5']]] |
Cc1nn2cc(C(=O)NCCC(=O)NCC(C)C)nc2s1 | {
"ESOL (logS)": -6.294780599999999,
"LogP": 0.9913199999999998,
"Molecular Weight": 309.395,
"QED": 0.8326951729646489
} | C13H19N5O2S | ['[14*]c1cn2nc(C)sc2n1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[4*]CC(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cn2nc(C)sc2n1', ['6', '14']]] |
CCOC(=O)/C=C/c1ccc(Nc2nc3cc(OC)ccc3nc2Nc2ccc(/C=C/C(=O)O)cc2)cc1 | {
"ESOL (logS)": -13.333221000000004,
"LogP": 5.799700000000005,
"Molecular Weight": 510.5500000000002,
"QED": 0.17937458424340735
} | C29H26N4O5 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C=[7*]', '[7*]=Cc1ccc([16*])cc1', '[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2nc1[14*]', '[3*]OC', '[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)O'] | [['[1*]C(=O)C=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccc([16*])cc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[7*]=Cc1ccc([16*])cc1', ['5', '16']... |
Cc1cccc(SCc2cnc(Cl)s2)c1 | {
"ESOL (logS)": -6.218177600000001,
"LogP": 4.397220000000002,
"Molecular Weight": 255.79500000000004,
"QED": 0.7544533585775988
} | C11H10ClNS2 | ['[16*]c1cccc(C)c1', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1cnc(Cl)s1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[14*]c1cnc(Cl)s1', ['8', '14']], ['[11*]S[11*]', '[16*]c1cccc(C)c1', ['11', '16']]] |
CCn1nc(C)c(CN(C)S(=O)(=O)c2c(C)nn(C)c2C)c1C | {
"ESOL (logS)": -6.3139374,
"LogP": 1.6908799999999997,
"Molecular Weight": 339.4650000000001,
"QED": 0.8308237703637192
} | C15H25N5O2S | ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', '[4*]C[8*]', '[5*]N([5*])C', '[12*]S(=O)(=O)c1c(C)nn(C)c1C'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1c(C)nn(C)c1C', ['5', '12']], ['[8*]CC', '[9*]n1nc(C)c([16*])c1C', ['8', '9']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1C', ['8', '16']]] |
Cc1ccc(CC(=O)NCCc2nnc3ccccn23)cn1 | {
"ESOL (logS)": -5.815640800000001,
"LogP": 1.33412,
"Molecular Weight": 295.346,
"QED": 0.7706220068336124
} | C16H17N5O | ['[16*]c1ccc(C)nc1', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1nnc2ccccn12'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[14*]c1nnc2ccccn12', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc(C)nc1', ['8', '16']]] |
Cc1cnc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)nc4)nc3)c2c1 | {
"ESOL (logS)": -8.684207400000002,
"LogP": 4.883020000000004,
"Molecular Weight": 397.40400000000005,
"QED": 0.5035906572614143
} | C21H18F3N5 | ['[16*]c1c[nH]c2ncc(C)cc12', '[8*]C[8*]', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccc([16*])cn1', '[8*]C(F)(F)F'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[8*]C(F)(F)F', '[14*]c1ccc([16*])cn1', ['8', '14']], ['[8*]C[8*]', '[16*]c1c[nH]c2ncc(C)cc12', ['8', '16']], ['[8*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']]] |
O=C(OCc1ccccc1)N1CCN(CN2C(=O)NC(c3ccccc3)(C3CC3)C2=O)CC1 | {
"ESOL (logS)": -8.400870600000001,
"LogP": 2.755600000000001,
"Molecular Weight": 448.5230000000002,
"QED": 0.687558099057831
} | C25H28N4O4 | ['[1*]C([1*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1', '[5*]N1CCN(C[8*])CC1', '[10*]N1C(=O)NC([13*])([13*])C1=O', '[16*]c1ccccc1', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N1CCN(C[8*])CC1', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[5*]N1CCN(C[8*])CC1', '[10*]N1C(=O)NC([13*])([13*])C1=O', ['8', '10']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1C(=O)NC([13*])([13*])C1=O', '[15*]C1CC1', ['13', '15'... |
CC(=O)[C@H]1CC[C@]2(C)[C@@H]1C(=O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C | {
"ESOL (logS)": -10.78921840000001,
"LogP": -0.8199999999999892,
"Molecular Weight": 975.1320000000004,
"QED": 0.11965233594071496
} | C48H78O20 | ['[6*]C(C)=O', '[15*][C@H]1CC[C@]2(C)[C@@H]1C(=O)C[C@@H]1[C@@]3(C)CC[C@H]([15*])C(C)(C)[C@@H]3CC[C@]12C', '[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]([15*])[C@H]1[15*]', '[4*]C[8*]', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', '[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', '[... | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[13*][C@@H]1O[C@H]([13*])[C@H](O)[C@H]([15*])[C@H]1[15*]', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O', ['3', '13']], ['[3*]O[3*]', '[13*][C@@H]1O[C@@H](... |
COC(=O)c1sccc1NC(=O)NCC1CCCO1 | {
"ESOL (logS)": -5.2570654,
"LogP": 1.8352,
"Molecular Weight": 284.33700000000005,
"QED": 0.8270549176852043
} | C12H16N2O4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sccc1[16*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[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*]', '[14*]c1sccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1sccc1[16*]', ['6', '14']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']]] |
CN1C[C@@H](COCC2CC2)[C@H]2CCN(Cc3ccco3)CC[C@H]2C1=O.O=C(O)C(F)(F)F | {
"ESOL (logS)": -8.790273600000003,
"LogP": 3.2559000000000013,
"Molecular Weight": 460.49300000000017,
"QED": 0.7018740840288263
} | C22H31F3N2O5 | ['[5*]N1CC[C@@H]2[C@H]([15*])CN(C)C(=O)[C@@H]2CC1', '[4*]C[8*]', '[3*]O[3*]', '[4*]C[8*]', '[15*]C1CC1', '[4*]C[8*]', '[14*]c1ccco1', 'O=C(O)C(F)(F)F'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N1CC[C@@H]2[C@H]([15*])CN(C)C(=O)[C@@H]2CC1', ['4', '5']], ['[4*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[4*]C[8*]', '[5*]N1CC[C@@H]2[C@H]([15*])CN(C)C(=O)[C@@H]2CC1', ['8', '15']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15'... |
COc1ccc(Nc2nc(C)nc3c2oc2ccccc23)c(OC)c1 | {
"ESOL (logS)": -7.217739200000003,
"LogP": 4.445220000000003,
"Molecular Weight": 335.3630000000001,
"QED": 0.5942230530018163
} | C19H17N3O3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1nc(C)nc2c1oc1ccccc12', '[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*]c1nc(C)nc2c1oc1ccccc12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', ['5', '16']]] |
Cc1ccc(CNc2ccc3nnnn3n2)c(C)c1 | {
"ESOL (logS)": -4.276032600000001,
"LogP": 1.7482399999999998,
"Molecular Weight": 254.29700000000003,
"QED": 0.7708270912344236
} | C13H14N6 | ['[16*]c1ccc(C)cc1C', '[4*]C[8*]', '[5*]N[5*]', '[14*]c1ccc2nnnn2n1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2nnnn2n1', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(C)cc1C', ['8', '16']]] |
COc1cc2c(c(OC)c1)C(=O)N(c1cccc(C(F)(F)F)c1)C(=O)C2 | {
"ESOL (logS)": -6.235726400000002,
"LogP": 3.4521000000000024,
"Molecular Weight": 365.3070000000001,
"QED": 0.7821291121161612
} | C18H14F3NO4 | ['[3*]OC', '[10*]N1C(=O)Cc2cc([16*])cc([16*])c2C1=O', '[3*]OC', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[3*]OC', '[10*]N1C(=O)Cc2cc([16*])cc([16*])c2C1=O', ['3', '16']], ['[3*]OC', '[10*]N1C(=O)Cc2cc([16*])cc([16*])c2C1=O', ['3', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[10*]N1C(=O)Cc2cc([16*])cc([16*])c2C1=O', '[16*]c1cccc([16*])c1', ['10', '16']]] |
Cc1cc(S(=O)(=O)Nc2ccn(C)n2)ccc1Br | {
"ESOL (logS)": -5.2211300000000005,
"LogP": 2.2918200000000004,
"Molecular Weight": 330.207,
"QED": 0.9391160409827304
} | C11H12BrN3O2S | ['[12*]S(=O)(=O)c1ccc(Br)c(C)c1', '[5*]N[5*]', '[14*]c1ccn(C)n1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc(Br)c(C)c1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ccn(C)n1', ['5', '14']]] |
O=C(O)C(=O)/C=C(\O)c1cccc(OCc2ccccc2)c1 | {
"ESOL (logS)": -7.5088888,
"LogP": 2.818200000000001,
"Molecular Weight": 298.294,
"QED": 0.486499070116456
} | C17H14O5 | ['[7*]=CC(=O)C(=O)O', '[7*]=C(O)c1cccc([16*])c1', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[7*]=C(O)c1cccc([16*])c1', ['3', '16']], ['[7*]=CC(=O)C(=O)O', '[7*]=C(O)c1cccc([16*])c1', ['7', '7']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCCCn1cccn1)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -6.669635600000001,
"LogP": 2.7483000000000004,
"Molecular Weight": 278.74300000000005,
"QED": 0.8264076138378832
} | C13H15ClN4O | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCC[8*]', '[9*]n1cccn1', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[4*]CCC[8*]', '[9*]n1cccn1', ['8', '9']]] |
COC1CCCCC1Nc1nnc(-c2ccccn2)s1 | {
"ESOL (logS)": -6.009278400000001,
"LogP": 2.9696000000000007,
"Molecular Weight": 290.39200000000005,
"QED": 0.9377394410080943
} | C14H18N4OS | ['[3*]OC', '[15*]C1CCCCC1[15*]', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[14*]c1ccccn1'] | [['[3*]OC', '[15*]C1CCCCC1[15*]', ['3', '15']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[5*]N[5*]', '[15*]C1CCCCC1[15*]', ['5', '15']], ['[14*]c1nnc([14*])s1', '[14*]c1ccccn1', ['14', '14']]] |
CC(c1nc(C2CC2)no1)N1CCN(CC(F)(F)F)CC1 | {
"ESOL (logS)": -5.7351362,
"LogP": 2.1879,
"Molecular Weight": 304.31600000000003,
"QED": 0.8530209862445749
} | C13H19F3N4O | ['[4*]C([8*])C', '[14*]c1noc([14*])n1', '[15*]C1CC1', '[5*]N1CCN([5*])CC1', '[4*]CC(F)(F)F'] | [['[4*]C([8*])C', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[15*]C1CC1', ['14', '15']]] |
CC(C)(C)c1nn(-c2ccc(Cl)c(Cl)c2)c(N)c1C(N)=O | {
"ESOL (logS)": -4.942084000000001,
"LogP": 3.157700000000001,
"Molecular Weight": 327.2150000000001,
"QED": 0.8880431801244761
} | C14H16Cl2N4O | ['[8*]C(C)(C)C', '[9*]n1nc([14*])c([16*])c1N', '[16*]c1ccc(Cl)c(Cl)c1', '[6*]C(N)=O'] | [['[6*]C(N)=O', '[9*]n1nc([14*])c([16*])c1N', ['6', '16']], ['[8*]C(C)(C)C', '[9*]n1nc([14*])c([16*])c1N', ['8', '14']], ['[9*]n1nc([14*])c([16*])c1N', '[16*]c1ccc(Cl)c(Cl)c1', ['9', '16']]] |
O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Nc2cccc(-c3ccccc3)c2)[C@H]1c1ccccc1 | {
"ESOL (logS)": -10.690599800000005,
"LogP": 6.190300000000005,
"Molecular Weight": 447.53400000000016,
"QED": 0.3703232068289797
} | C30H25NO3 | ['[6*]C(=O)O', '[15*][C@H]1[C@H]([15*])[C@H]([15*])[C@H]1[15*]', '[16*]c1ccccc1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[6*]C(=O)O', '[15*][C@H]1[C@H]([15*])[C@H]([15*])[C@H]1[15*]', ['6', '15']], ['[1*]C([6*])=O', '[15*][C@H]1[C@H]([15*])[C@H]([15*])[C@H]1[15*]', ['6', '15']], ['[15*][C@H]1[C@H]([15*])[C@H]([15*])[C@H]1[15*]', '[16*]c1ccc... |
CCc1ccc(-c2ccc(C(=O)N[C@H](C(=O)NO)[C@@H](C)NCC(=O)N3CCNC(=O)C3)cc2)cc1 | {
"ESOL (logS)": -9.047097600000004,
"LogP": 0.4563000000000024,
"Molecular Weight": 481.5530000000003,
"QED": 0.2604016323678118
} | C25H31N5O5 | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H](C)[C@H]([4*])C(=O)NO', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCNC(=O)C1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[4*][C@H](C)[C@H]([4*])C(=O)NO', '[5*]N[5*]', ['4', '5']], ['[4*][C@H](C)[C@H]([4*])C(=O)NO', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ... |
CN(Cc1ccccn1)Cc1cn(Cc2ccccc2)nc1-c1ccc2c(c1)OCO2 | {
"ESOL (logS)": -9.924539600000003,
"LogP": 4.354100000000004,
"Molecular Weight": 412.49300000000017,
"QED": 0.4516144618516746
} | C25H24N4O2 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1ccccn1', '[4*]C[8*]', '[9*]n1cc([16*])c([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1', '[16*]c1ccc2c(c1)OCO2'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[8*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '16']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[9*]n1cc([16*])c([14*])n1', ... |
COc1ccc(C[NH2+]Cc2c(C)nn(Cc3ccccc3Cl)c2Cl)cn1 | {
"ESOL (logS)": -9.1470286,
"LogP": 3.213820000000001,
"Molecular Weight": 392.3100000000001,
"QED": 0.6719548307322599
} | C19H21Cl2N4O+ | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[4*]C[8*]', '[5*][NH2+][5*]', '[4*]C[8*]', '[9*]n1nc(C)c([16*])c1Cl', '[8*]C[8*]', '[16*]c1ccccc1Cl'] | [['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[4*]C[8*]', '[5*][NH2+][5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1nc(C)c([16*])c1Cl', ['8', '9']], ['[4*]C[8*]', '[14*]c1ccc([16*])cn1', ['8', '16']], ['[4*]C[8*]', '[9*]n1nc(C)c([16*])c1Cl', ['8', '16']], ['[8*]C[8*]', '[16*... |
Nc1nc2ccc(F)c(F)c2n1CCN1CCOCC1 | {
"ESOL (logS)": -4.1884298,
"LogP": 1.2288999999999999,
"Molecular Weight": 282.294,
"QED": 0.9196645859995589
} | C13H16F2N4O | ['[9*]n1c(N)nc2ccc(F)c(F)c21', '[4*]CC[8*]', '[5*]N1CCOCC1'] | [['[4*]CC[8*]', '[5*]N1CCOCC1', ['4', '5']], ['[4*]CC[8*]', '[9*]n1c(N)nc2ccc(F)c(F)c21', ['8', '9']]] |
O=C(c1ccc2c(c1)OCO2)N1CCc2ccccc21 | {
"ESOL (logS)": -3.6886268000000006,
"LogP": 2.6182000000000007,
"Molecular Weight": 267.284,
"QED": 0.7969076205324396
} | C16H13NO3 | ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', '[5*]N1CCc2ccccc21'] | [['[1*]C([6*])=O', '[5*]N1CCc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)OCO2', ['6', '16']]] |
CN(C)c1ccc(S(=O)(=O)Nc2cccc3cccnc23)c2ccccc12 | {
"ESOL (logS)": -7.490831800000002,
"LogP": 4.254800000000003,
"Molecular Weight": 377.4690000000001,
"QED": 0.5773344662209101
} | C21H19N3O2S | ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])c2ccccc12', '[5*]N[5*]', '[16*]c1cccc2cccnc12'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])c2ccccc12', ['5', '12']], ['[5*]N(C)C', '[12*]S(=O)(=O)c1ccc([16*])c2ccccc12', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc2cccnc12', ['5', '16']]] |
O=C(c1ccc(F)c(F)c1)N1CCOC(CCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1 | {
"ESOL (logS)": -11.903596800000004,
"LogP": 6.9092000000000064,
"Molecular Weight": 559.4840000000003,
"QED": 0.32925665494091266
} | C30H30Cl2F2N2O2 | ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', '[5*]N1CCOC([13*])([13*])C1', '[4*]CC[8*]', '[5*]N1CCC([15*])CC1', '[16*]c1ccccc1', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])([13*])C1', ['1', '5']], ['[4*]CC[8*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c(F)c1', ['6', '16']], ['[4*]CC[8*]', '[5*]N1CCOC([13*])([13*])C1', ['8', '13']], ['[5*]N1CCOC([13*])([13*])C1', '[16*]c1ccc(Cl)c(Cl)c1', ['13', '16']], ['[5*]N1CCC([15*])CC1'... |
CCn1ncc(S(=O)(=O)NCc2ccc(OC)cc2)c1N | {
"ESOL (logS)": -6.2888988,
"LogP": 0.9722999999999999,
"Molecular Weight": 310.379,
"QED": 0.8280633283351726
} | C13H18N4O3S | ['[8*]CC', '[9*]n1ncc(S([12*])(=O)=O)c1N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1ncc(S([12*])(=O)=O)c1N', ['5', '12']], ['[8*]CC', '[9*]n1ncc(S([12*])(=O)=O)c1N', ['8', '9']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCC[C@@H]([NH2+][C@@H]1COc2ccccc21)C1CC1 | {
"ESOL (logS)": -6.273737400000001,
"LogP": 2.2622,
"Molecular Weight": 232.34699999999998,
"QED": 0.8276671271251973
} | C15H22NO+ | ['[4*][C@@H]([8*])CCC', '[5*][NH2+][C@@H]1COc2ccccc21', '[15*]C1CC1'] | [['[4*][C@@H]([8*])CCC', '[5*][NH2+][C@@H]1COc2ccccc21', ['4', '5']], ['[4*][C@@H]([8*])CCC', '[15*]C1CC1', ['8', '15']]] |
CN(C)C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2CC[18F] | {
"ESOL (logS)": -7.814806415600002,
"LogP": 3.8076000000000025,
"Molecular Weight": 323.87393800000007,
"QED": 0.8127670879463359
} | C18H26ClFN2 | ['[5*]N(C)C', '[4*]C[8*]', '[5*]N1[C@H]2CC[C@@H]1[C@@H]([15*])[C@@H]([15*])C2', '[16*]c1ccc(Cl)cc1', '[4*]CC[18F]'] | [['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[18F]', '[5*]N1[C@H]2CC[C@@H]1[C@@H]([15*])[C@@H]([15*])C2', ['4', '5']], ['[4*]C[8*]', '[5*]N1[C@H]2CC[C@@H]1[C@@H]([15*])[C@@H]([15*])C2', ['8', '15']], ['[5*]N1[C@H]2CC[C@@H]1[C@@H]([15*])[C@@H]([15*])C2', '[16*]c1ccc(Cl)cc1', ['15', '16']]] |
CC(=O)N1CCc2ccc(S(=O)(=O)NC(C)C)cc2C1 | {
"ESOL (logS)": -4.4387074,
"LogP": 1.2778999999999996,
"Molecular Weight": 296.39200000000005,
"QED": 0.9134136514743187
} | C14H20N2O3S | ['[1*]C(C)=O', '[5*]N1CCc2ccc(S([12*])(=O)=O)cc2C1', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C(C)=O', '[5*]N1CCc2ccc(S([12*])(=O)=O)cc2C1', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CCc2ccc(S([12*])(=O)=O)cc2C1', ['5', '12']]] |
COc1ccc(CCn2cnc3ccncc3c2=O)cc1 | {
"ESOL (logS)": -5.501117,
"LogP": 2.0427999999999997,
"Molecular Weight": 281.315,
"QED": 0.7340771972153006
} | C16H15N3O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]CC[8*]', '[9*]n1cnc2ccncc2c1=O'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CC[8*]', '[9*]n1cnc2ccncc2c1=O', ['8', '9']], ['[8*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCOc1ccccc1N1CC(C(=O)NCC(C)C#N)CC1=O | {
"ESOL (logS)": -6.985183,
"LogP": 1.7140799999999998,
"Molecular Weight": 315.37300000000005,
"QED": 0.8661640596850465
} | C17H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccccc1[16*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)C#N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC(C)C#N', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccccc1[16*]', ['10', '16']]] |
CC(Sc1nnc(-c2ccncc2)n1C)C(=O)NCC1CCCO1 | {
"ESOL (logS)": -6.9474798,
"LogP": 1.6528999999999998,
"Molecular Weight": 347.4440000000002,
"QED": 0.8003951586989326
} | C16H21N5O2S | ['[1*]C(=O)C([4*])C', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[16*]c1ccncc1', '[5*]N[5*]', '[4*]C[8*]', '[13*]C1CCCO1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccncc1', ['14', '16']]] |
COc1cccc(N2CCC(CNC(=O)c3cc(Cl)ccn3)C2)c1 | {
"ESOL (logS)": -7.244083000000001,
"LogP": 2.999900000000001,
"Molecular Weight": 345.83000000000004,
"QED": 0.9047215577714406
} | C18H20ClN3O2 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N1CCC([15*])C1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])C1', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc(Cl)ccn1', ['6', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])C1', ['8', '15']]] |
CCN(CC)C(=O)c1sc(C(C)(C)C)nc1C | {
"ESOL (logS)": -5.474816400000001,
"LogP": 3.231020000000002,
"Molecular Weight": 254.39899999999997,
"QED": 0.8294121510046262
} | C13H22N2OS | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC', '[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1nc(C)c([14*])s1', ['6', '14']], ['[8*]C(C)(C)C', '[14*]c1nc(C)c([14*])s1', ['8', '14']]] |
NC(=O)c1ccc(Cl)cc1OCC(=O)NC1CCCC1 | {
"ESOL (logS)": -6.2320698000000005,
"LogP": 1.8765,
"Molecular Weight": 296.7540000000001,
"QED": 0.8701657941401951
} | C14H17ClN2O3 | ['[6*]C(N)=O', '[16*]c1ccc(Cl)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[15*]C1CCCC1'] | [['[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(Cl)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCC1', ['5', '15']], ['[6*]C(N)=O', '[16*]c1ccc(Cl)cc1[16*]', ['6', '16']]] |
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