smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
CCCCN(C)c1ncnc(Nc2nccs2)c1N | {
"ESOL (logS)": -6.983962999999999,
"LogP": 2.4951999999999996,
"Molecular Weight": 278.38500000000005,
"QED": 0.8447623527188978
} | C12H18N6S | ['[4*]CCCC', '[5*]N([5*])C', '[14*]c1ncnc([14*])c1N', '[5*]N[5*]', '[14*]c1nccs1'] | [['[4*]CCCC', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncnc([14*])c1N', ['5', '14']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']]] |
CC(C)c1cc(C(=O)NC2CCOc3ccccc32)no1 | {
"ESOL (logS)": -5.427760200000001,
"LogP": 3.0516000000000014,
"Molecular Weight": 286.331,
"QED": 0.9414984685564708
} | C16H18N2O3 | ['[8*]C(C)C', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]NC1CCOc2ccccc21'] | [['[1*]C([6*])=O', '[5*]NC1CCOc2ccccc21', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])on1', ['8', '14']]] |
CN(CC(O)C1CC1)C(=O)CNC(=O)NCc1ccc(F)cc1 | {
"ESOL (logS)": -7.1670276,
"LogP": 0.8542,
"Molecular Weight": 323.368,
"QED": 0.6958162365866529
} | C16H22FN3O3 | ['[5*]N([5*])C', '[4*]CC([8*])O', '[15*]C1CC1', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([8*])O', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])O', '[15*]C1CC1', ['8', '15']], ['[4*... |
CC(C)OC[C@H](O)C[C@H](C)c1ccccc1 | {
"ESOL (logS)": -7.3290766000000005,
"LogP": 2.9661000000000017,
"Molecular Weight": 222.32800000000003,
"QED": 0.8015136850806646
} | C14H22O2 | ['[4*]C(C)C', '[3*]O[3*]', '[4*]C[C@H](O)C[C@@H]([8*])C', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C(C)C', ['3', '4']], ['[3*]O[3*]', '[4*]C[C@H](O)C[C@@H]([8*])C', ['3', '4']], ['[4*]C[C@H](O)C[C@@H]([8*])C', '[16*]c1ccccc1', ['8', '16']]] |
O=C1O[C@H](C(=O)Nc2ccccc2)Cc2ccccc21 | {
"ESOL (logS)": -4.229444800000001,
"LogP": 2.4068000000000005,
"Molecular Weight": 267.28400000000005,
"QED": 0.8500165125142021
} | C16H13NO3 | ['[13*][C@@H]1Cc2ccccc2C(=O)O1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[13*][C@@H]1Cc2ccccc2C(=O)O1', ['6', '13']]] |
Cc1ccccc1Nc1nc(N)nc(CSc2nnc(-c3ccccc3)n2C)n1 | {
"ESOL (logS)": -8.325899200000002,
"LogP": 3.5936200000000014,
"Molecular Weight": 404.5030000000001,
"QED": 0.4695129038833512
} | C20H20N8S | ['[16*]c1ccccc1C', '[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', '[4*]C[8*]', '[11*]S[11*]', '[14*]c1nnc([14*])n1C', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nc([14*])nc(N)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1C', ['5', '16']], ['[4*]C[8*]', '[14*]c1nc([14*])nc(N)n1', ['8', '14']], ['[11*]S[11*]', '[14*]c1nnc([14*])n1C', ['11', '14']], ['[14*]c1nnc([14*])n1C', '[16*]c1ccccc1', ['14', '16']]] |
CCc1ccc(CN(C(=O)c2cnns2)C2CC2)cc1 | {
"ESOL (logS)": -6.888144600000001,
"LogP": 2.9053000000000013,
"Molecular Weight": 287.38800000000003,
"QED": 0.849155546840549
} | C15H17N3OS | ['[8*]CC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[14*]c1cnns1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1cnns1', ['6', '14']], ['[8*]CC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc(F)ccc1NC(=O)CCn1c(C)csc1=O | {
"ESOL (logS)": -6.576843600000001,
"LogP": 2.3947200000000004,
"Molecular Weight": 310.35,
"QED": 0.9222376784892379
} | C14H15FN2O3S | ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[9*]n1c(C)csc1=O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1[16*]', ['5', '16']], ['[1*]C(=O)CC[8*]', '[9*]n1c(C)csc1=O', ['8', '9']]] |
Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C | {
"ESOL (logS)": -4.9985772000000015,
"LogP": 3.3634200000000014,
"Molecular Weight": 315.4230000000001,
"QED": 0.8340904281002115
} | C15H13N3OS2 | ['[14*]c1sc(C)c(C)c1C#N', '[5*]NC(=S)N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC(=S)N[5*]', ['1', '5']], ['[5*]NC(=S)N[5*]', '[14*]c1sc(C)c(C)c1C#N', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
C=CCN1[C@H](c2ccccc2)C/C(=N\O)C[C@@H]1c1ccccc1 | {
"ESOL (logS)": -7.321765800000002,
"LogP": 4.581000000000004,
"Molecular Weight": 306.409,
"QED": 0.5096251413308787
} | C20H22N2O | ['[4*]CC=C', '[5*]N1[C@H]([13*])C/C(=N\\O)C[C@@H]1[13*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]CC=C', '[5*]N1[C@H]([13*])C/C(=N\\O)C[C@@H]1[13*]', ['4', '5']], ['[5*]N1[C@H]([13*])C/C(=N\\O)C[C@@H]1[13*]', '[16*]c1ccccc1', ['13', '16']], ['[5*]N1[C@H]([13*])C/C(=N\\O)C[C@@H]1[13*]', '[16*]c1ccccc1', ['13', '16']]] |
C=C[C@@]1(C)CC(=O)[C@]2(O)C3(C)C(C(OC(=O)CCCN4CCOCC4)C(O)[C@@]2(C)O1)C(C)(C)CC[C@@H]3O.Cl | {
"ESOL (logS)": -8.242339600000001,
"LogP": 2.0342000000000002,
"Molecular Weight": 560.1280000000005,
"QED": 0.3308505137244479
} | C28H46ClNO8 | ['[15*]C1C2C(C)(C)CC[C@H](O)C2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]2(C)C1O', '[3*]O[3*]', '[1*]C(=O)CCC[4*]', '[5*]N1CCOCC1', 'Cl'] | [['[1*]C(=O)CCC[4*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1C2C(C)(C)CC[C@H](O)C2(C)[C@@]2(O)C(=O)C[C@](C)(C=C)O[C@]2(C)C1O', ['3', '15']], ['[1*]C(=O)CCC[4*]', '[5*]N1CCOCC1', ['4', '5']]] |
O=C(CNC(=O)C1CCCC1)c1ccc(Br)cc1 | {
"ESOL (logS)": -6.376250200000001,
"LogP": 2.938200000000001,
"Molecular Weight": 310.191,
"QED": 0.8692316053161528
} | C14H16BrNO2 | ['[4*]CC([6*])=O', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCCC1', '[16*]c1ccc(Br)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC([6*])=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCCC1', ['6', '15']], ['[4*]CC([6*])=O', '[16*]c1ccc(Br)cc1', ['6', '16']]] |
N#Cc1nnn(-c2nc3c(s2)CCCC3)c1-c1ccncc1 | {
"ESOL (logS)": -4.3677504,
"LogP": 2.5362800000000005,
"Molecular Weight": 308.36999999999995,
"QED": 0.7264610865533152
} | C15H12N6S | ['[9*]n1nnc(C#N)c1[14*]', '[14*]c1nc2c(s1)CCCC2', '[16*]c1ccncc1'] | [['[9*]n1nnc(C#N)c1[14*]', '[14*]c1nc2c(s1)CCCC2', ['9', '14']], ['[9*]n1nnc(C#N)c1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
CC[N+](CC)(CC)CCOCCOCCOCCOC(=O)[C@]1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13CC(=O)[C@@](C)(CC[C@@H]21)C3.[Br-] | {
"ESOL (logS)": -17.1524658,
"LogP": 2.8320000000000034,
"Molecular Weight": 658.7590000000002,
"QED": 0.1444976723291557
} | C34H60BrNO6 | ['[4*]CC', '[5*][N+]([5*])([5*])[5*]', '[4*]CC', '[4*]CC', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[15*][C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@]3(CC[C@@H]21)CC4=O', '[Br-]'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', [... |
Cc1cccc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)c1 | {
"ESOL (logS)": -7.769123800000003,
"LogP": 3.652960000000002,
"Molecular Weight": 385.44500000000016,
"QED": 0.6979624589657945
} | C19H19N3O4S | ['[16*]c1cccc(C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)noc1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c(C)noc1C', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CCOC(=O)CN(C)C(=O)c1cccc(-n2cccn2)n1 | {
"ESOL (logS)": -5.5000154000000006,
"LogP": 0.9023999999999999,
"Molecular Weight": 288.307,
"QED": 0.7639776787792532
} | C14H16N4O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[1*]C([6*])=O', '[14*]c1cccc([14*])n1', '[9*]n1cccn1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[9*]n1cccn1', '[14*]c1cccc([14*])n1', ['9', '14']]] |
CNC(=O)c1ccc(CN(C)C(=O)CCSc2ccccn2)cc1 | {
"ESOL (logS)": -8.446062399999999,
"LogP": 2.5820000000000007,
"Molecular Weight": 343.45199999999994,
"QED": 0.785092247945361
} | C18H21N3O2S | ['[5*]NC', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N([5*])C', '[1*]C(=O)CC[4*]', '[11*]S[11*]', '[14*]c1ccccn1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]N([5*])C', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[1*]C(=O)CC[4*]', '[11*]S[11*]', ['4', '11']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[11*]S[11*]', '[14*]c1ccccn... |
Cc1ccc(CCC(=O)Nc2ccccc2Cl)o1 | {
"ESOL (logS)": -6.639102400000001,
"LogP": 3.8127200000000023,
"Molecular Weight": 263.72400000000005,
"QED": 0.9113198387873608
} | C14H14ClNO2 | ['[14*]c1ccc(C)o1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccccc1Cl'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1Cl', ['5', '16']], ['[1*]C(=O)CC[8*]', '[14*]c1ccc(C)o1', ['8', '14']]] |
COc1ccc(OCC(=O)N/N=C/c2ccco2)cc1 | {
"ESOL (logS)": -6.7294102,
"LogP": 1.8173000000000001,
"Molecular Weight": 274.276,
"QED": 0.6438227670028228
} | C14H14N2O4 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(=O)N/N=C/c1ccco1'] | [['[3*]O[3*]', '[4*]CC(=O)N/N=C/c1ccco1', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']]] |
N=C(N)Nc1ccc(C[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1 | {
"ESOL (logS)": -7.431313300000002,
"LogP": 0.0745700000000028,
"Molecular Weight": 368.4410000000001,
"QED": 0.28673833741573157
} | C19H24N6O2 | ['[5*]NC(=N)N', '[16*]c1ccc([16*])cc1', '[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', '[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1'] | [['[1*]C(=O)[C@@H](N)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H](C[8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]NC(=N)N', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C(=O)[C@@H](N)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[4*][C@@H](C[8*])C(N)=O', '[16*]c1ccccc1', ['8', '16']]] |
CN1CCC[C@H](n2c(-c3cccc(/C=C/C(=O)NO)c3)nc3ccccc32)C1 | {
"ESOL (logS)": -6.8698700000000015,
"LogP": 3.488600000000001,
"Molecular Weight": 376.46000000000015,
"QED": 0.41543116213746273
} | C22H24N4O2 | ['[15*][C@H]1CCCN(C)C1', '[9*]n1c([14*])nc2ccccc21', '[7*]=Cc1cccc([16*])c1', '[7*]=CC(=O)NO'] | [['[7*]=Cc1cccc([16*])c1', '[7*]=CC(=O)NO', ['7', '7']], ['[9*]n1c([14*])nc2ccccc21', '[15*][C@H]1CCCN(C)C1', ['9', '15']], ['[9*]n1c([14*])nc2ccccc21', '[7*]=Cc1cccc([16*])c1', ['14', '16']]] |
O=C(CCc1ccccn1)Nc1cc(Cl)ccc1F | {
"ESOL (logS)": -6.500628800000001,
"LogP": 3.445400000000002,
"Molecular Weight": 278.714,
"QED": 0.9306739106859839
} | C14H12ClFN2O | ['[1*]C(=O)CC[8*]', '[14*]c1ccccn1', '[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*]', '[14*]c1ccccn1', ['8', '14']]] |
CC[C@@H](NC(=O)c1cc(C(=O)NCc2cnccn2)n2c1COCC2)c1ccccc1 | {
"ESOL (logS)": -8.743029000000002,
"LogP": 2.6194000000000006,
"Molecular Weight": 419.48500000000024,
"QED": 0.6135053414673571
} | C23H25N5O3 | ['[4*][C@@H]([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2n1CCOC2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cnccn1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2n1CCOC2', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2n1CCOC2', ['6', '16']], ['[4*]C[8*]', '[14*]... |
Cn1nc(C2CCN(c3cnccn3)CC2)n(-c2ccccc2)c1=O | {
"ESOL (logS)": -4.7830238000000005,
"LogP": 1.745,
"Molecular Weight": 336.39900000000006,
"QED": 0.7286915872414771
} | C18H20N6O | ['[9*]n1c([14*])nn(C)c1=O', '[5*]N1CCC([15*])CC1', '[14*]c1cnccn1', '[16*]c1ccccc1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1cnccn1', ['5', '14']], ['[9*]n1c([14*])nn(C)c1=O', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1c([14*])nn(C)c1=O', '[5*]N1CCC([15*])CC1', ['14', '15']]] |
Cc1cncc(NC(=O)C(=O)NCCC(=O)Nc2ccccc2)c1 | {
"ESOL (logS)": -6.029724799999999,
"LogP": 1.4735199999999993,
"Molecular Weight": 326.356,
"QED": 0.7244550038547337
} | C17H18N4O3 | ['[16*]c1cncc(C)c1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=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']], ['[5*]N[5*]', '[16*]c1cncc(C)c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']]] |
COc1ccc(/C=N/NC(=O)/C(=C/c2cnn(-c3ccccc3)c2)c2ccccc2)cc1 | {
"ESOL (logS)": -10.123659600000003,
"LogP": 4.571800000000003,
"Molecular Weight": 422.48800000000006,
"QED": 0.2694473086931862
} | C26H22N4O2 | ['[3*]OC', '[7*]=C(C(=O)N/N=C/c1ccc([16*])cc1)c1ccccc1', '[7*]=Cc1cnn([9*])c1', '[16*]c1ccccc1'] | [['[3*]OC', '[7*]=C(C(=O)N/N=C/c1ccc([16*])cc1)c1ccccc1', ['3', '16']], ['[7*]=C(C(=O)N/N=C/c1ccc([16*])cc1)c1ccccc1', '[7*]=Cc1cnn([9*])c1', ['7', '7']], ['[7*]=Cc1cnn([9*])c1', '[16*]c1ccccc1', ['9', '16']]] |
CC(C)[C@H](N)C(=O)OCCOc1cccc2c1C(=O)c1c(OCCOC(=O)[C@@H](N)C(C)C)cc(NC(=O)CCl)cc1C2=O.Cl | {
"ESOL (logS)": -15.1433438,
"LogP": 2.8717,
"Molecular Weight": 654.5440000000002,
"QED": 0.13185551368523604
} | C30H37Cl2N3O9 | ['[1*]C(=O)[C@@H](N)C(C)C', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1cc([16*])c2c(c1)C(=O)c1cccc([16*])c1C2=O', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[1*]C(=O)[C@@H](N)C(C)C', '[5*]N[5*]', '[1*]C(=O)CCl', 'Cl'] | [['[1*]C(=O)[C@@H](N)C(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H](N)C(C)C', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)CCl', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3... |
CN(C)Cc1ccc(C(=O)NCCN(C)S(C)(=O)=O)o1 | {
"ESOL (logS)": -6.4812928,
"LogP": -0.0375999999999983,
"Molecular Weight": 303.384,
"QED": 0.7641984621250465
} | C12H21N3O4S | ['[5*]N(C)C', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N([5*])C', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N(C)C', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '1... |
CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1CCC(=O)Nc2ccc(cc2)C[C@@H](C(=O)N2CCC[C@@H]2C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2cccnc2)NC1=O | {
"ESOL (logS)": -23.791634399999992,
"LogP": -0.05700000000000588,
"Molecular Weight": 1291.8619999999996,
"QED": 0.0409127423092775
} | C63H79ClN14O14 | ['[1*]C(=O)[C@@H]([4*])CC', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1cccnc1', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[13*][C@@H]1Cc2ccc(cc2)NC(=O)CC[C@@H]([15*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C... | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', ['1', '5... |
C#CC[n+]1c(C#C[Si](C)(C)C)sc2ccccc21 | {
"ESOL (logS)": -4.1128756000000015,
"LogP": 3.0509000000000013,
"Molecular Weight": 270.45300000000003,
"QED": 0.42590510952276356
} | C15H16NSSi+ | ['C#CC[n+]1c(C#C[Si](C)(C)C)sc2ccccc21'] | [] |
CNC(=O)CCc1c(C)nc2nc(C(F)(F)F)nn2c1C | {
"ESOL (logS)": -4.4381666,
"LogP": 1.4385400000000002,
"Molecular Weight": 301.272,
"QED": 0.9308252019634164
} | C12H14F3N5O | ['[5*]NC', '[1*]C(=O)CC[8*]', '[14*]c1nc2nc(C)c([16*])c(C)n2n1', '[8*]C(F)(F)F'] | [['[1*]C(=O)CC[8*]', '[5*]NC', ['1', '5']], ['[8*]C(F)(F)F', '[14*]c1nc2nc(C)c([16*])c(C)n2n1', ['8', '14']], ['[1*]C(=O)CC[8*]', '[14*]c1nc2nc(C)c([16*])c(C)n2n1', ['8', '16']]] |
COc1cc(C2SCC(=O)N2c2ccccn2)cc(OC)c1OC | {
"ESOL (logS)": -7.109909600000002,
"LogP": 2.886000000000001,
"Molecular Weight": 346.4080000000002,
"QED": 0.8295732341751229
} | C17H18N2O4S | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[10*]N1C(=O)CSC1[13*]', '[14*]c1ccccn1', '[3*]OC', '[3*]OC'] | [['[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']], ['[10*]N1C(=O)CSC1[13*]', '[14*]c1ccccn1', ['10', '14']], ['[10*]N1C(=O)CSC1[13*]', '[16*]c1cc([16*])c([16*])c([16*])c1', ['13', '... |
O=C(Nc1ccccc1F)C(O)c1ccc(F)cc1 | {
"ESOL (logS)": -5.089353599999999,
"LogP": 2.6369000000000007,
"Molecular Weight": 263.24299999999994,
"QED": 0.8939484618960806
} | C14H11F2NO2 | ['[1*]C(=O)C([8*])O', '[5*]N[5*]', '[16*]c1ccccc1F', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C([8*])O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C(=O)C([8*])O', '[16*]c1ccc(F)cc1', ['8', '16']]] |
CCCC(=O)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+] | {
"ESOL (logS)": -1.6317153999999934,
"LogP": -8.693900000000012,
"Molecular Weight": 475.3020000000002,
"QED": 0.19562204398767105
} | C16H20N3Na2O9P | ['[1*]C(=O)CCC', '[5*]N[5*]', '[4*]CC#Cc1cn([9*])c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', '[4*]C[8*]', '[3*]OP(=O)([O-])[O-]', '[Na+]', '[Na+]'] | [['[1*]C(=O)CCC', '[5*]N[5*]', ['1', '5']], ['[3*]OP(=O)([O-])[O-]', '[4*]C[8*]', ['3', '4']], ['[4*]CC#Cc1cn([9*])c(=O)[nH]c1=O', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['8', '13']], ['[4*]CC#Cc1cn([9*])c(=O)[nH]c1=O', '[13*][C@H]1C[C@H](O)[C@@H]([13*])O1', ['9', '13']]] |
COc1cccc(-c2csc3ncnc(N4CCC(COCCN5CCCC5)CC4)c23)c1 | {
"ESOL (logS)": -11.062559800000006,
"LogP": 4.695700000000004,
"Molecular Weight": 452.6240000000005,
"QED": 0.46210776071680754
} | C25H32N4O2S | ['[3*]OC', '[16*]c1cccc([16*])c1', '[14*]c1ncnc2scc([16*])c12', '[5*]N1CCC([15*])CC1', '[4*]C[8*]', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[4*]', '[5*]N1CCCC1', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[14*]c1ncnc2scc([16*])c12', ['5', '14']], ['[4*]C[8*]', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[16*]c1cccc([16*])c1', '[1... |
O=C(Cn1ccc2ccccc21)Nc1cc(N2CCOCC2)ncn1 | {
"ESOL (logS)": -5.6309326,
"LogP": 1.9065999999999999,
"Molecular Weight": 337.3830000000001,
"QED": 0.7872295884108113
} | C18H19N5O2 | ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccccc21', '[5*]N[5*]', '[14*]c1cc([14*])ncn1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[1*]C(=O)C[8*]', '[9*]n1ccc2ccccc21', ['8', '9']]] |
N#Cc1ccc(-c2ccc(C[C@@H](C#N)NC(=O)[C@@H]3C[C@@H](O)CCN3)cc2)cc1 | {
"ESOL (logS)": -6.5236606,
"LogP": 1.8890599999999995,
"Molecular Weight": 374.4440000000001,
"QED": 0.7404438123562602
} | C22H22N4O2 | ['[16*]c1ccc(C#N)cc1', '[16*]c1ccc([16*])cc1', '[4*][C@H](C#N)C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[13*][C@@H]1C[C@@H](O)CCN1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](C#N)C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[13*][C@@H]1C[C@@H](O)CCN1', ['6', '13']], ['[4*][C@H](C#N)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc(C#N)cc1', '[16*]c1ccc([16*])cc1', ['16', '16']]] |
O=C(NC1CCCCC1)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)o1 | {
"ESOL (logS)": -9.129061000000004,
"LogP": 6.377900000000004,
"Molecular Weight": 415.32000000000016,
"QED": 0.5381712328390005
} | C22H20Cl2N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CCCCC1', '[14*]c1nc([14*])c([14*])o1', '[16*]c1ccc(Cl)cc1', '[16*]c1ccc(Cl)cc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])o1', ['6', '14']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']], ['[14*]c1nc([14*])c([14*])o1', '[16*]c1ccc(Cl)cc1', ['14', '16']]] |
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)N)C(N)=O | {
"ESOL (logS)": -2.8652952000000016,
"LogP": -1.685399999999997,
"Molecular Weight": 256.306,
"QED": 0.5559996188951015
} | C11H20N4O3 | ['[4*][C@@H](C)C(N)=O', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', '[1*]C(=O)[C@@H](C)N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H](C)N', '[5*]N1CCC[C@H]1[13*]', ['1', '5']], ['[4*][C@@H](C)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@H]1[13*]', ['6', '13']]] |
CCn1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CCC1=O)N2 | {
"ESOL (logS)": -4.2345214,
"LogP": 2.0393199999999996,
"Molecular Weight": 337.37900000000013,
"QED": 0.8782449268089538
} | C19H19N3O3 | ['[8*]CC', '[9*]n1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CCC1=O)N2'] | [['[8*]CC', '[9*]n1c2c(c(=O)[nH]c1=O)C(c1ccc(C)cc1)C1=C(CCC1=O)N2', ['8', '9']]] |
CN[C@H](COc1cccc(Cl)c1Cl)c1ccccc1 | {
"ESOL (logS)": -7.908148400000002,
"LogP": 4.332900000000003,
"Molecular Weight": 296.197,
"QED": 0.8862279051708886
} | C15H15Cl2NO | ['[5*]NC', '[4*]C[C@@H]([4*])[8*]', '[3*]O[3*]', '[16*]c1cccc(Cl)c1Cl', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C[C@@H]([4*])[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc(Cl)c1Cl', ['3', '16']], ['[4*]C[C@@H]([4*])[8*]', '[5*]NC', ['4', '5']], ['[4*]C[C@@H]([4*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1ccc(NC(=O)N(Cc2cccn2C)C2CC2)cc1C | {
"ESOL (logS)": -6.864109600000003,
"LogP": 3.838440000000003,
"Molecular Weight": 297.40200000000004,
"QED": 0.9144390964177922
} | C18H23N3O | ['[16*]c1ccc(C)c(C)c1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[14*]c1cccn1C', '[15*]C1CC1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c(C)c1', ['5', '16']], ['[5*]N([5*])[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[14*]c1cccn1C', ['8', '14']]] |
COc1cc(Nc2cncc(Oc3ccccc3F)n2)cc(OC)c1OC | {
"ESOL (logS)": -9.426243600000003,
"LogP": 4.177400000000002,
"Molecular Weight": 371.36800000000017,
"QED": 0.6677259437919165
} | C19H18FN3O4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[5*]N[5*]', '[14*]c1cncc([14*])n1', '[3*]O[3*]', '[16*]c1ccccc1F', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[14*]c1cncc([14*])n1', ['3', '14']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1F', ['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[5*]', '[14*]c1cncc([14*]... |
COC(=O)C1CCN(C(=O)c2ccc(O)cc2)CC1 | {
"ESOL (logS)": -3.5153786000000005,
"LogP": 1.4174,
"Molecular Weight": 263.29300000000006,
"QED": 0.8193527391149831
} | C14H17NO4 | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[1*]C([6*])=O', '[16*]c1ccc(O)cc1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(O)cc1', ['6', '16']]] |
COC(=O)[C@H](CCNC(=N)CCl)NC(C)=O | {
"ESOL (logS)": -5.277845699999999,
"LogP": -0.14013000000000053,
"Molecular Weight": 249.698,
"QED": 0.26448093559658925
} | C9H16ClN3O3 | ['[3*]OC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]NC(=N)CCl', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)[C@@H]([4*])CC[4*]', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]NC(=N)CCl', ['4', '5']]] |
CS(=O)(=O)NC1CN(C(=O)c2ccnc(N)c2)CC1C1CC1 | {
"ESOL (logS)": -4.389385200000001,
"LogP": 0.06360000000000054,
"Molecular Weight": 324.4060000000001,
"QED": 0.8147900898742138
} | C14H20N4O3S | ['[12*]S(C)(=O)=O', '[5*]N[5*]', '[5*]N1CC([15*])C(C2CC2)C1', '[1*]C([6*])=O', '[16*]c1ccnc(N)c1'] | [['[1*]C([6*])=O', '[5*]N1CC([15*])C(C2CC2)C1', ['1', '5']], ['[5*]N[5*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N[5*]', '[5*]N1CC([15*])C(C2CC2)C1', ['5', '15']], ['[1*]C([6*])=O', '[16*]c1ccnc(N)c1', ['6', '16']]] |
O=C(O[C@@H](c1ccccc1)c1nccs1)c1ccc2c(c1)COCO2 | {
"ESOL (logS)": -7.0873538000000025,
"LogP": 3.956000000000003,
"Molecular Weight": 353.39900000000017,
"QED": 0.6647326644705285
} | C19H15NO4S | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C([8*])[8*]', '[16*]c1ccccc1', '[14*]c1nccs1', '[16*]c1ccc2c(c1)COCO2'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C([8*])[8*]', ['3', '4']], ['[1*]C([6*])=O', '[16*]c1ccc2c(c1)COCO2', ['6', '16']], ['[4*]C([8*])[8*]', '[14*]c1nccs1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccccc1', ['8', '16']]] |
N#CCCN(C(=O)c1ccc(F)cc1)c1ccccc1 | {
"ESOL (logS)": -6.464697600000001,
"LogP": 3.386180000000002,
"Molecular Weight": 268.291,
"QED": 0.8527396600210523
} | C16H13FN2O | ['[4*]CCC#N', '[5*]N([5*])[5*]', '[1*]C([6*])=O', '[16*]c1ccc(F)cc1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[16*]c1ccccc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)cc1', ['6', '16']]] |
O=C1CN(C(=O)COC(=O)c2cccs2)c2ccccc2N1 | {
"ESOL (logS)": -4.8161216,
"LogP": 1.8901999999999994,
"Molecular Weight": 316.338,
"QED": 0.8774848265936486
} | C15H12N2O4S | ['[5*]N1CC(=O)Nc2ccccc21', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C([6*])=O', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N1CC(=O)Nc2ccccc21', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[1*]C([6*])=O', '[14*]c1cccs1', ['6', '14']]] |
O=C(Nc1cccn2c(=O)cc(N3CCOCC3)nc12)c1ccccc1 | {
"ESOL (logS)": -4.8938856,
"LogP": 1.7833999999999999,
"Molecular Weight": 350.378,
"QED": 0.7792829402826768
} | C19H18N4O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[14*]c1cc(=O)n2cccc([16*])c2n1', '[5*]N1CCOCC1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCOCC1', '[14*]c1cc(=O)n2cccc([16*])c2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(=O)n2cccc([16*])c2n1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']]] |
COc1ccc(C(C)C)cc1C(=O)CCC(=O)N(C)C | {
"ESOL (logS)": -7.609567800000001,
"LogP": 2.869700000000001,
"Molecular Weight": 277.364,
"QED": 0.751113897673522
} | C16H23NO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C(C)C', '[1*]C(=O)CCC([6*])=O', '[5*]N(C)C'] | [['[1*]C(=O)CCC([6*])=O', '[5*]N(C)C', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[1*]C(=O)CCC([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[8*]C(C)C', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']]] |
COc1ccc(C(=O)NCCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1 | {
"ESOL (logS)": -9.463789800000002,
"LogP": 3.9639200000000026,
"Molecular Weight": 388.4710000000001,
"QED": 0.5983110934087171
} | C23H24N4O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[14*]c1nc2cc(C)cc(C)c2cc1C#N'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2cc(C)cc(C)c2cc1C#N', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']]] |
CN(CC(O)C1CC1)C(=O)CCCc1ccc(Cl)cc1 | {
"ESOL (logS)": -8.477982,
"LogP": 2.8920000000000012,
"Molecular Weight": 295.80999999999995,
"QED": 0.8401154100024247
} | C16H22ClNO2 | ['[5*]N([5*])C', '[4*]CC([8*])O', '[15*]C1CC1', '[1*]C(=O)CCC[8*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)CCC[8*]', '[5*]N([5*])C', ['1', '5']], ['[4*]CC([8*])O', '[5*]N([5*])C', ['4', '5']], ['[4*]CC([8*])O', '[15*]C1CC1', ['8', '15']], ['[1*]C(=O)CCC[8*]', '[16*]c1ccc(Cl)cc1', ['8', '16']]] |
COCOC#CC(=O)Nc1ccc2ncc(C#N)c(Nc3cccc(Br)c3)c2c1 | {
"ESOL (logS)": -8.413398400000002,
"LogP": 4.132480000000003,
"Molecular Weight": 451.2800000000001,
"QED": 0.3441607262142749
} | C21H15BrN4O3 | ['[1*]C(=O)C#COCOC', '[5*]N[5*]', '[16*]c1ccc2ncc(C#N)c([16*])c2c1', '[5*]N[5*]', '[16*]c1cccc(Br)c1'] | [['[1*]C(=O)C#COCOC', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2ncc(C#N)c([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc2ncc(C#N)c([16*])c2c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc(Br)c1', ['5', '16']]] |
COc1ccc(N2CCOCC2)c2sc(NC(=O)C(C)(C)Oc3ccc(Cl)cc3)nc12 | {
"ESOL (logS)": -9.508550200000004,
"LogP": 4.591000000000004,
"Molecular Weight": 461.97100000000023,
"QED": 0.5783925883192418
} | C22H24ClN3O4S | ['[3*]OC', '[14*]c1nc2c([16*])ccc([16*])c2s1', '[5*]N1CCOCC1', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1'] | [['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C([4*])(C)C', ['3', '4']], ['[3*]OC', '[14*]c1nc2c([16*])ccc([16*])c2s1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2c([16*])ccc([16*])c2s1', ['5', '14']], ['[5*]N1CCOCC1', '[14*]c1nc2c([16*])ccc([16... |
CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3ccccn3)CC2)cc1 | {
"ESOL (logS)": -6.4399842,
"LogP": 1.5464999999999995,
"Molecular Weight": 374.46600000000007,
"QED": 0.8585464298474911
} | C18H22N4O3S | ['[1*]C(C)=O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[14*]c1ccccn1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '16']], ['[4*]C[8*]', '[14*]c1ccccn1', ['8', '14']]] |
Nc1ccc(Cl)cc1CN1C(=O)CCCc2ccccc21 | {
"ESOL (logS)": -5.3756628000000015,
"LogP": 3.791700000000003,
"Molecular Weight": 300.789,
"QED": 0.8577209595349946
} | C17H17ClN2O | ['[16*]c1cc(Cl)ccc1N', '[8*]CN1C(=O)CCCc2ccccc21'] | [['[8*]CN1C(=O)CCCc2ccccc21', '[16*]c1cc(Cl)ccc1N', ['8', '16']]] |
CCNC(=O)C1CC(NC(=O)c2ccco2)CN1C(=O)COC | {
"ESOL (logS)": -5.6724458,
"LogP": -0.23859999999999926,
"Molecular Weight": 323.3490000000001,
"QED": 0.7524312835570044
} | C15H21N3O5 | ['[4*]CC', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CC([15*])CC1[13*]', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccco1', '[1*]C(=O)C[4*]', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CC([15*])CC1[13*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C[4*]', ['3', '4']], ['[4*]CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[5*]N1CC([15*])CC1[13*]', ['5', '15']], ['[1*]C([6*])=O', '[5*]N1CC([15*])CC1[... |
COc1ccc(NC(=O)[C@H]2CCCN2C(=O)c2ccc(Cl)c(Cl)c2)cn1 | {
"ESOL (logS)": -7.2077886000000015,
"LogP": 3.6403000000000016,
"Molecular Weight": 394.2580000000001,
"QED": 0.8597505695858179
} | C18H17Cl2N3O3 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', ['1', '5']], ['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]N[5*]', '[14*]c1ccc([16*])cn1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC[C@@H]1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(Cl)c1', ['6', '16']]] |
Cc1cc(NC(=O)COc2ccc(N3CCCC3=O)cc2)no1 | {
"ESOL (logS)": -6.439251400000001,
"LogP": 2.12732,
"Molecular Weight": 315.329,
"QED": 0.9133555930692628
} | C16H17N3O4 | ['[14*]c1cc(C)on1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[10*]N1CCCC1=O'] | [['[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']], ['[5*]N[5*]', '[14*]c1cc(C)on1', ['5', '14']], ['[10*]N1CCCC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cc1ccc(C(N)=O)cc1NC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1 | {
"ESOL (logS)": -11.368384200000003,
"LogP": 5.939120000000004,
"Molecular Weight": 505.6030000000002,
"QED": 0.2533167187281599
} | C29H23N5O2S | ['[16*]c1ccc(C)c([16*])c1', '[6*]C(N)=O', '[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*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[6*]C(N)=O', '[16*]c1ccc(C)c([16*])c1', ['6', '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', ... |
COc1ccc(C)cc1N1CC(C(=O)NC2CC2)CC1=O | {
"ESOL (logS)": -5.353877000000001,
"LogP": 1.63512,
"Molecular Weight": 288.34700000000004,
"QED": 0.9159315375982494
} | C16H20N2O3 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc(C)cc1[16*]', ['10', '16']]] |
CC[C@@H](C(=O)N1CCCC[C@H]1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)c1ccccc1 | {
"ESOL (logS)": -17.169310400000008,
"LogP": 5.959200000000006,
"Molecular Weight": 603.7120000000003,
"QED": 0.22485796750869114
} | C35H41NO8 | ['[1*]C(=O)[C@@H]([8*])CC', '[5*]N1CCCC[C@H]1[13*]', '[1*]C([6*])=O', '[3*]O[3*]', '[4*]C([8*])CC[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]CC(=O)O', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@@H]([8*])CC', '[5*]N1CCCC[C@H]1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C([8*])CC[8*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(=O)O', ['3', '4']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]O... |
O=C(NCc1ccccc1)c1cccc2ccoc12 | {
"ESOL (logS)": -5.538531000000002,
"LogP": 3.3628000000000027,
"Molecular Weight": 251.285,
"QED": 0.7751371075853332
} | C16H13NO2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1cccc2ccoc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc2ccoc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC[N+](CC)(CC)CCCCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1.[I-] | {
"ESOL (logS)": -14.4425186,
"LogP": 2.9137000000000013,
"Molecular Weight": 539.4980000000002,
"QED": 0.1697256263226844
} | C26H38INO3 | ['[4*]CC', '[5*][N+]([5*])([5*])[5*]', '[4*]CC', '[4*]CC', '[4*]CCCC[4*]', '[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', '[7*]=Cc1cc([16*])cc([16*])c1', '[3*]OC', '[3*]OC', '[I-]'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[7*]=Cc1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[3*]OC', '[7*]=Cc1cc([16*])cc([16*])c1', ['3', '16']], ['[4*]CC', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*]CC', '[5*][N+]([5*])([5*])[5*]', ['4', '5']], ['[4*... |
O=S(=O)(c1ccccc1)N1CCC(NC(c2cnccn2)c2ccc(F)cc2F)CC1 | {
"ESOL (logS)": -8.710816400000002,
"LogP": 3.2871000000000024,
"Molecular Weight": 444.5070000000001,
"QED": 0.6316267317978413
} | C22H22F2N4O2S | ['[12*]S(=O)(=O)c1ccccc1', '[5*]N1CCC([15*])CC1', '[5*]N[5*]', '[4*]C([8*])[8*]', '[14*]c1cnccn1', '[16*]c1ccc(F)cc1F'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[4*]C([8*])[8*]', '[14*]c1cnccn1', ['8', '14']], ['[4*]C([8*])[8*]', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
O=C(CSc1nc2cc(F)c(F)cc2[nH]1)Nc1nccs1 | {
"ESOL (logS)": -6.2692806,
"LogP": 3.0283999999999995,
"Molecular Weight": 326.353,
"QED": 0.7231010826111932
} | C12H8F2N4OS2 | ['[1*]C(=O)C[4*]', '[11*]S[11*]', '[14*]c1nc2cc(F)c(F)cc2[nH]1', '[5*]N[5*]', '[14*]c1nccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1nccs1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nc2cc(F)c(F)cc2[nH]1', ['11', '14']]] |
O=C(Nc1ccccc1F)c1c[nH]c2c(F)cccc2c1=O | {
"ESOL (logS)": -4.8445548,
"LogP": 3.0586,
"Molecular Weight": 300.264,
"QED": 0.7637950224884925
} | C16H10F2N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccccc1F', '[16*]c1c[nH]c2c(F)cccc2c1=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccccc1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c[nH]c2c(F)cccc2c1=O', ['6', '16']]] |
C[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)c1cccc2ccccc12)C(=O)Nc1ccc(Cl)cc1 | {
"ESOL (logS)": -11.169039000000001,
"LogP": 4.434200000000002,
"Molecular Weight": 507.0150000000002,
"QED": 0.32881723730264134
} | C26H23ClN4O3S | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[14*]c1cscn1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12', '[5*]N[5*]', '[16*]c1ccc(Cl)cc1'] | [['[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*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(Cl)cc1', ['5', '16']], ['[1*]... |
Cc1ccc(-c2nc3ccccc3o2)cc1NC(=O)COc1ccccc1C | {
"ESOL (logS)": -8.750387000000003,
"LogP": 5.129140000000003,
"Molecular Weight": 372.42400000000015,
"QED": 0.5274390076843007
} | C23H20N2O3 | ['[16*]c1ccc(C)c([16*])c1', '[14*]c1nc2ccccc2o1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccccc1C'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1C', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[14*]c1nc2ccccc2o1', '[16*]c1ccc(C)c([16*])c1', ['14', '16']]] |
OC(c1ccc(CNCCCN2CCN(CCC/N=c3\cc[nH]c4cc(Cl)ccc34)CC2)cc1)c1cccc(Cl)c1 | {
"ESOL (logS)": -15.422374000000003,
"LogP": 5.6447000000000065,
"Molecular Weight": 592.6150000000001,
"QED": 0.18635697296652864
} | C33H39Cl2N5O | ['[8*]C([8*])O', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', '[4*]CCC/N=c1\\cc[nH]c2cc(Cl)ccc12', '[16*]c1cccc(Cl)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CCC/N=c1\\cc[nH]c2cc(Cl)ccc12', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[8*]C([8*])O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C([8*])O', '[16*]c1cccc(Cl)c1', ['8', '16']], ['[4*]... |
CN(C1(C#N)CCC1)S(=O)(=O)c1ccccc1Cl | {
"ESOL (logS)": -5.143833000000001,
"LogP": 2.4067800000000004,
"Molecular Weight": 284.76800000000003,
"QED": 0.8561704746214315
} | C12H13ClN2O2S | ['[5*]N([5*])C', '[15*]C1(C#N)CCC1', '[12*]S(=O)(=O)c1ccccc1Cl'] | [['[15*]C1(C#N)CCC1', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1ccccc1Cl', ['5', '12']]] |
CNc1ncc2c(n1)CN(c1cccc(F)c1)C2=O | {
"ESOL (logS)": -3.7364012,
"LogP": 1.8177999999999999,
"Molecular Weight": 258.256,
"QED": 0.8922351275328625
} | C13H11FN4O | ['[5*]NC', '[10*]N1Cc2nc([14*])ncc2C1=O', '[16*]c1cccc(F)c1'] | [['[5*]NC', '[10*]N1Cc2nc([14*])ncc2C1=O', ['5', '14']], ['[10*]N1Cc2nc([14*])ncc2C1=O', '[16*]c1cccc(F)c1', ['10', '16']]] |
O=C(OCc1cc2ccccc2[nH]c1=O)C1(c2ccc(F)cc2)CC1 | {
"ESOL (logS)": -6.796156000000002,
"LogP": 3.4422000000000015,
"Molecular Weight": 337.3500000000001,
"QED": 0.7420447883992156
} | C20H16FNO3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', '[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[4*]C[8*]', '[16*]c1cc2ccccc2[nH]c1=O', ['8', '16']], ['[15*]C1([15*])CC1', '[16*]c1ccc(F)cc1', ['15', '16']]] |
Cc1ccc2c(c1)nnn2C1CCN(CC(=O)N2c3ccccc3CC2C)CC1 | {
"ESOL (logS)": -6.258203200000002,
"LogP": 3.354420000000002,
"Molecular Weight": 389.50300000000016,
"QED": 0.6893344569077576
} | C23H27N5O | ['[9*]n1nnc2cc(C)ccc21', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1C'] | [['[1*]C(=O)C[4*]', '[5*]N1c2ccccc2CC1C', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCC([15*])CC1', ['4', '5']], ['[9*]n1nnc2cc(C)ccc21', '[5*]N1CCC([15*])CC1', ['9', '15']]] |
CCc1ccccc1NS(=O)(=O)c1c[nH]c(C(=O)OC)c1 | {
"ESOL (logS)": -6.4194608,
"LogP": 2.1645000000000003,
"Molecular Weight": 308.35900000000004,
"QED": 0.8285182806424463
} | C14H16N2O4S | ['[8*]CC', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1c[nH]c([14*])c1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1c[nH]c([14*])c1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1c[nH]c([14*])c1', ['6', '14']], ['[8*]CC', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1nc(C(=O)NNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)cc2c1[nH]c1ccccc12 | {
"ESOL (logS)": -6.637372600000001,
"LogP": 2.8368200000000012,
"Molecular Weight": 426.48000000000013,
"QED": 0.2830646086298821
} | C24H22N6O2 | ['[14*]c1cc2c([nH]c3ccccc32)c(C)n1', '[6*]C(=O)NNC(=O)[C@@H](N)C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[6*]C(=O)NNC(=O)[C@@H](N)C[8*]', '[14*]c1cc2c([nH]c3ccccc32)c(C)n1', ['6', '14']], ['[6*]C(=O)NNC(=O)[C@@H](N)C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
Cc1n[nH]c(C)c1CC(=O)N(Cc1cccnc1)Cc1ccsc1 | {
"ESOL (logS)": -8.1111626,
"LogP": 3.254540000000002,
"Molecular Weight": 340.45200000000006,
"QED": 0.7490804883157214
} | C18H20N4OS | ['[16*]c1c(C)n[nH]c1C', '[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1cccnc1', '[4*]C[8*]', '[16*]c1ccsc1'] | [['[1*]C(=O)C[8*]', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)n[nH]c1C', ['8', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccsc1', ['8', '16']]] |
O=C(NC1(c2ccccc2)CCC1)[C@@H]1CCC[C@H]1c1cc(-c2ccccc2)on1 | {
"ESOL (logS)": -9.087436000000002,
"LogP": 5.420900000000005,
"Molecular Weight": 386.495,
"QED": 0.6368129701560439
} | C25H26N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C1([15*])CCC1', '[16*]c1ccccc1', '[15*][C@@H]1CCC[C@H]1[15*]', '[14*]c1cc([14*])on1', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[15*]C1([15*])CCC1', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*][C@@H]1CCC[C@H]1[15*]', ['6', '15']], ['[14*]c1cc([14*])on1', '[15*][C@@H]1CCC[C@H]1[15*]', ['14', '15']], ['[14*]c1cc([14*])on1', '[16*]c1ccccc1', ['14', '16']], ['[15*]C1([15*])CCC1', '[16*]c1ccccc1',... |
Cc1n[nH]c(SCC(=O)c2cc(C)n(C(C)C)c2C)n1 | {
"ESOL (logS)": -6.901966400000001,
"LogP": 3.087360000000001,
"Molecular Weight": 292.408,
"QED": 0.6791940368495216
} | C14H20N4OS | ['[14*]c1nc(C)n[nH]1', '[11*]S[11*]', '[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', '[8*]C(C)C'] | [['[4*]CC([6*])=O', '[11*]S[11*]', ['4', '11']], ['[4*]CC([6*])=O', '[9*]n1c(C)cc([16*])c1C', ['6', '16']], ['[8*]C(C)C', '[9*]n1c(C)cc([16*])c1C', ['8', '9']], ['[11*]S[11*]', '[14*]c1nc(C)n[nH]1', ['11', '14']]] |
CC(CC1CCCCC1)C(=O)NC(C)(C)C(=O)N(C)C | {
"ESOL (logS)": -6.715870600000001,
"LogP": 2.5759000000000007,
"Molecular Weight": 282.42800000000005,
"QED": 0.8422875003759097
} | C16H30N2O2 | ['[1*]C(=O)C(C)C[8*]', '[15*]C1CCCCC1', '[5*]N[5*]', '[1*]C(=O)C([4*])(C)C', '[5*]N(C)C'] | [['[1*]C(=O)C(C)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N(C)C', ['1', '5']], ['[1*]C(=O)C([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C(C)C[8*]', '[15*]C1CCCCC1', ['8', '15']]] |
Cl.Cl.Fc1ccc(N2CCN(CCCCOc3ccc4c(c3)CCC4)CC2)cc1 | {
"ESOL (logS)": -10.796487600000004,
"LogP": 5.139200000000005,
"Molecular Weight": 441.4180000000003,
"QED": 0.5538111497369897
} | C23H31Cl2FN2O | ['Cl', 'Cl', '[16*]c1ccc(F)cc1', '[5*]N1CCN([5*])CC1', '[4*]CCCC[4*]', '[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2'] | [['[3*]O[3*]', '[4*]CCCC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2c(c1)CCC2', ['3', '16']], ['[4*]CCCC[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc(F)cc1', ['5', '16']]] |
COc1ccc(NC(=O)C2(C)Oc3cccnc3N(C)C2=O)cc1F | {
"ESOL (logS)": -5.053643000000001,
"LogP": 1.9818999999999998,
"Molecular Weight": 345.3300000000001,
"QED": 0.8606169864135053
} | C17H16FN3O4 | ['[3*]OC', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[13*]C1(C)Oc2cccnc2N(C)C1=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', '[13*]C1(C)Oc2cccnc2N(C)C1=O', ['6', '13']]] |
CS(=O)(=O)N1[C@H](c2ccccc2)CC=C(C(=O)O)[C@@H]1c1cccc(F)c1 | {
"ESOL (logS)": -6.932782200000002,
"LogP": 3.2844000000000015,
"Molecular Weight": 375.42100000000005,
"QED": 0.8898953307263782
} | C19H18FNO4S | ['[12*]S(C)(=O)=O', '[5*]N1[C@H]([13*])CC=C(C(=O)O)[C@@H]1[13*]', '[16*]c1ccccc1', '[16*]c1cccc(F)c1'] | [['[5*]N1[C@H]([13*])CC=C(C(=O)O)[C@@H]1[13*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[5*]N1[C@H]([13*])CC=C(C(=O)O)[C@@H]1[13*]', '[16*]c1ccccc1', ['13', '16']], ['[5*]N1[C@H]([13*])CC=C(C(=O)O)[C@@H]1[13*]', '[16*]c1cccc(F)c1', ['13', '16']]] |
OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(Cl)cn1 | {
"ESOL (logS)": -7.169973800000001,
"LogP": 2.6795,
"Molecular Weight": 387.7240000000001,
"QED": 0.681101246706168
} | C15H10ClF4N5O | ['[8*]CC([8*])(O)C([8*])(F)F', '[9*]n1cnnn1', '[16*]c1ccc(F)cc1F', '[14*]c1ccc(Cl)cn1'] | [['[8*]CC([8*])(O)C([8*])(F)F', '[9*]n1cnnn1', ['8', '9']], ['[8*]CC([8*])(O)C([8*])(F)F', '[14*]c1ccc(Cl)cn1', ['8', '14']], ['[8*]CC([8*])(O)C([8*])(F)F', '[16*]c1ccc(F)cc1F', ['8', '16']]] |
CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)CCc1cccc(Cl)c1 | {
"ESOL (logS)": -7.997662400000001,
"LogP": 2.1868,
"Molecular Weight": 451.93200000000024,
"QED": 0.5820179557193152
} | C20H22ClN3O5S | ['[5*]NC', '[1*]C([6*])=O', '[5*]N1Cc2cc([16*])ccc2C[C@H]1[13*]', '[5*]NS(=O)(=O)O', '[1*]C(=O)CC[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C(=O)CC[8*]', '[5*]N1Cc2cc([16*])ccc2C[C@H]1[13*]', ['1', '5']], ['[5*]NS(=O)(=O)O', '[5*]N1Cc2cc([16*])ccc2C[C@H]1[13*]', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1Cc2cc([16*])ccc2C[C@H]1[13*]', ['6', '13']], ['[1*]C(=O)CC[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(C)=O)C(C)C | {
"ESOL (logS)": -17.122970200000005,
"LogP": 2.219300000000003,
"Molecular Weight": 530.7760000000002,
"QED": 0.17242562689882965
} | C26H50N4O5S | ['[4*]CCCC', '[5*]N[5*]', '[1*]C(=O)[C@H](C)C[C@H](O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[11*]SC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C(=O)[C@H](C)C[C@H](O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCCC', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@H](C)C[C@H](O)[C@@H]([4*])CC(C)C', ... |
COCc1cc(C(=O)Nc2cccc(C)c2C(N)=O)ccc1F | {
"ESOL (logS)": -6.829242000000001,
"LogP": 2.6317200000000005,
"Molecular Weight": 316.332,
"QED": 0.8894372105499202
} | C17H17FN2O3 | ['[3*]OC', '[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]C[8*]', ['3', '4']], ['[5*]N[5*]', '[16*]c1cccc(C)c1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']], ['[6*]C(N)=O', '[16*]c1cccc(C)c1[16*]', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc(F)c([16*])c1', ['8', '16']]] |
CCN(CCn1cccn1)C(=O)C(N)c1ccccc1 | {
"ESOL (logS)": -6.5404903999999995,
"LogP": 1.4315999999999998,
"Molecular Weight": 272.352,
"QED": 0.8649283936212203
} | C15H20N4O | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]CC[8*]', '[9*]n1cccn1', '[1*]C(=O)C([8*])N', '[16*]c1ccccc1'] | [['[1*]C(=O)C([8*])N', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CC[8*]', '[9*]n1cccn1', ['8', '9']], ['[1*]C(=O)C([8*])N', '[16*]c1ccccc1', ['8', '16']]] |
C[C@@H]1C[C@H](O)CCCC(=O)CC(=O)O1 | {
"ESOL (logS)": -1.2631367999999994,
"LogP": 0.8121999999999998,
"Molecular Weight": 200.23399999999998,
"QED": 0.464038755506764
} | C10H16O4 | ['C[C@@H]1C[C@H](O)CCCC(=O)CC(=O)O1'] | [] |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC... | {
"ESOL (logS)": -48.26526780000002,
"LogP": -5.960799999999955,
"Molecular Weight": 1917.1889999999996,
"QED": 0.02887005270858121
} | C87H141N19O29 | ['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[... | [['[1*]C(=O)[C@@H]([4*])[C@@H](C)CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])[C@@H](C)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]... |
Cc1n[nH]c(SCCNc2ccc3cc[nH]c3n2)n1 | {
"ESOL (logS)": -6.0949691999999995,
"LogP": 2.1936199999999997,
"Molecular Weight": 274.353,
"QED": 0.4905564990876819
} | C12H14N6S | ['[14*]c1nc(C)n[nH]1', '[11*]S[11*]', '[4*]CC[4*]', '[5*]N[5*]', '[14*]c1ccc2cc[nH]c2n1'] | [['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[14*]c1ccc2cc[nH]c2n1', ['5', '14']], ['[11*]S[11*]', '[14*]c1nc(C)n[nH]1', ['11', '14']]] |
COC(=O)[C@@H](Cc1ccccc1)NNC(=O)OC(C)(C)C | {
"ESOL (logS)": -6.0369762,
"LogP": 1.7999999999999994,
"Molecular Weight": 294.35100000000006,
"QED": 0.6394558489259671
} | C15H22N2O4 | ['[3*]OC', '[1*]C(=O)NN[C@H](C[8*])C([1*])=O', '[16*]c1ccccc1', '[3*]O[3*]', '[4*]C(C)(C)C'] | [['[1*]C(=O)NN[C@H](C[8*])C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)NN[C@H](C[8*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C(C)(C)C', ['3', '4']], ['[1*]C(=O)NN[C@H](C[8*])C([1*])=O', '[16*]c1ccccc1', ['8', '16']]] |
C[C@@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12 | {
"ESOL (logS)": -12.715945600000005,
"LogP": 5.927000000000005,
"Molecular Weight": 453.53800000000024,
"QED": 0.32948926570297155
} | C29H27NO4 | ['[4*][C@@H]([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccccc1', '[8*]CCC(=O)O', '[16*]c1cccc2ccccc12'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*][C@@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c([16*])c1', ['6', '16']], ['[4*][C@@H]([8*])C', '[16*]c1cccc2ccccc12', ['8', '16']], ['[4*]C[8*]', '[16*]... |
Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)ncc12 | {
"ESOL (logS)": -8.337079800000003,
"LogP": 3.0729200000000017,
"Molecular Weight": 448.5710000000003,
"QED": 0.5993010586607279
} | C25H32N6O2 | ['[9*]n1c(=O)cc(C)c2cnc([14*])nc21', '[15*]C1CCCC1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCN([5*])CC1', '[4*]CCO'] | [['[4*]CCO', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N[5*]', '[9*]n1c(=O)cc(C)c2cnc([14*])nc21', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCN([5*])CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[9*]n1c(=O)cc(C)c2cnc([14*])nc21', '[15*]C1CCCC1', ['9', '15']]] |
COC(=O)C(C)(C)[C@H]1CCCN(C(=O)Cc2cccc(Cl)c2)C1 | {
"ESOL (logS)": -6.788440400000001,
"LogP": 3.3203000000000022,
"Molecular Weight": 337.847,
"QED": 0.7917168447864572
} | C18H24ClNO3 | ['[3*]OC', '[1*]C(=O)C([8*])(C)C', '[5*]N1CCC[C@H]([15*])C1', '[1*]C(=O)C[8*]', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C([8*])(C)C', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N1CCC[C@H]([15*])C1', ['1', '5']], ['[1*]C(=O)C([8*])(C)C', '[5*]N1CCC[C@H]([15*])C1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1cccc(Cl)c1', ['8', '16']]] |
CC(=O)Nc1cc(NCc2cn(C)nc2-c2ccncc2)ccc1C | {
"ESOL (logS)": -7.274990800000001,
"LogP": 3.3610200000000017,
"Molecular Weight": 335.41100000000006,
"QED": 0.7498155296886916
} | C19H21N5O | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1nn(C)cc1[16*]', '[16*]c1ccncc1'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)c([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1nn(C)cc1[16*]', ['8', '16']], ['[14*]c1nn(C)cc1[16*]', '[16*]c1ccncc1', ['14', '16']]] |
Cc1ccc(-c2nc(SCC(=O)Nc3ccc(F)cc3)c3cc(Cl)ccc3n2)cc1 | {
"ESOL (logS)": -9.786115000000002,
"LogP": 6.1285200000000035,
"Molecular Weight": 437.92700000000013,
"QED": 0.3012323645115945
} | C23H17ClFN3OS | ['[16*]c1ccc(C)cc1', '[14*]c1nc([14*])c2cc(Cl)ccc2n1', '[11*]S[11*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccc(F)cc1', ['5', '16']], ['[11*]S[11*]', '[14*]c1nc([14*])c2cc(Cl)ccc2n1', ['11', '14']], ['[14*]c1nc([14*])c2cc(Cl)ccc2n1', '[16*]c1ccc(C)cc1', ['14', '16']]] |
O=C(CCc1ccc(-c2cccs2)o1)N1CCOCC(CO)C1 | {
"ESOL (logS)": -6.740675000000001,
"LogP": 2.4080000000000004,
"Molecular Weight": 335.4250000000001,
"QED": 0.9113199307863791
} | C17H21NO4S | ['[1*]C(=O)CC[8*]', '[14*]c1ccc([14*])o1', '[14*]c1cccs1', '[5*]N1CCOCC([15*])C1', '[8*]CO'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCOCC([15*])C1', ['1', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1ccc([14*])o1', ['8', '14']], ['[8*]CO', '[5*]N1CCOCC([15*])C1', ['8', '15']], ['[14*]c1ccc([14*])o1', '[14*]c1cccs1', ['14', '14']]] |
N#Cc1ccsc1NCc1cc(F)c(F)c(F)c1 | {
"ESOL (logS)": -5.758214000000001,
"LogP": 3.649180000000001,
"Molecular Weight": 268.2629999999999,
"QED": 0.8623933597131899
} | C12H7F3N2S | ['[14*]c1sccc1C#N', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cc(F)c(F)c(F)c1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1sccc1C#N', ['5', '14']], ['[4*]C[8*]', '[16*]c1cc(F)c(F)c(F)c1', ['8', '16']]] |
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