smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
O=C(NCC(F)(F)F)[C@@H]1CN(Cc2ccc(-c3ccccn3)o2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2OC[C@H]1O | {
"ESOL (logS)": -15.425027400000001,
"LogP": 3.7270000000000025,
"Molecular Weight": 721.7770000000003,
"QED": 0.16274300349503437
} | C38H42F3N5O6 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(F)(F)F', '[5*]N1CCN([5*])[C@H]([13*])C1', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[14*]c1ccccn1', '[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[16*]c1ccccc1', '[5*]N[C@H]1c2ccccc2OC[C@H]1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[5*]N[C@H]1c2ccccc2OC[C@H]1O', ['1', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])[C@H]([13*])C1', ['4', '5']], ['[1*]C(=O)[C@H](C[8*])C[C@H](O)C[4*]', '[5*]N1CCN([5*])[C@H]([13*])C1', ['4', '5']], ... |
CCC(=O)n1c(SCC(N)=O)nc2ccccc21 | {
"ESOL (logS)": -5.0848534,
"LogP": 1.6639000000000002,
"Molecular Weight": 263.322,
"QED": 0.8509241422786101
} | C12H13N3O2S | ['[14*]c1nc2ccccc2n1C(=O)CC', '[11*]S[11*]', '[4*]CC(N)=O'] | [['[4*]CC(N)=O', '[11*]S[11*]', ['4', '11']], ['[11*]S[11*]', '[14*]c1nc2ccccc2n1C(=O)CC', ['11', '14']]] |
CCOc1ccc(-c2cnc3c(c2)c(=O)n(Cc2ccccc2)c(=O)n3C)cc1 | {
"ESOL (logS)": -7.567917800000001,
"LogP": 3.209200000000001,
"Molecular Weight": 387.439,
"QED": 0.5274409015238871
} | C23H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[9*]n1c(=O)c2cc([16*])cnc2n(C)c1=O', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]C[8*]', '[9*]n1c(=O)c2cc([16*])cnc2n(C)c1=O', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[9*]n1c(=O)c2cc([16*])cnc2n(C)c1=O', ['16', '16']]] |
CNS(=O)(=O)c1ccc(C(=O)N2CCCC2c2cnn(C)c2)o1 | {
"ESOL (logS)": -5.0020668,
"LogP": 0.8984999999999996,
"Molecular Weight": 338.389,
"QED": 0.8930476318394949
} | C14H18N4O4S | ['[5*]NC', '[12*]S(=O)(=O)c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[16*]c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([14*])o1', ['5', '12']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccc([14*])o1', ['6', '14']], ['[5*]N1CCCC1[13*]', '[16*]c1cnn(C)c1', ['13', '16']]] |
CC[C@@H](Nc1ccc2nnc(C)n2n1)c1nc(C(F)(F)F)cs1 | {
"ESOL (logS)": -6.5814386,
"LogP": 3.4712200000000015,
"Molecular Weight": 342.34999999999997,
"QED": 0.7861990508521396
} | C13H13F3N6S | ['[4*][C@@H]([8*])CC', '[5*]N[5*]', '[14*]c1ccc2nnc(C)n2n1', '[14*]c1csc([14*])n1', '[8*]C(F)(F)F'] | [['[4*][C@@H]([8*])CC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1ccc2nnc(C)n2n1', ['5', '14']], ['[4*][C@@H]([8*])CC', '[14*]c1csc([14*])n1', ['8', '14']], ['[8*]C(F)(F)F', '[14*]c1csc([14*])n1', ['8', '14']]] |
O=C(O)C[C@H](NC(=O)Cn1c(-c2ccccc2)ncc(NC(=O)c2cccc3ccccc23)c1=O)C(=O)COc1ccccc1 | {
"ESOL (logS)": -14.214379800000001,
"LogP": 3.9234000000000027,
"Molecular Weight": 604.6190000000003,
"QED": 0.19346433929635462
} | C34H28N4O7 | ['[4*]CC(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1c([14*])ncc([16*])c1=O', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc2ccccc12', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC(=O)[C@@H]([4*])CC(=O)O', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[4*]CC(=O)[C@@H]([4*])CC(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1c([14*])ncc([16*])c1=O', ['5', '16']], ['[1*... |
Fc1ccccc1CO/N=C1\CCCc2c1[nH]c1ccccc21 | {
"ESOL (logS)": -6.649253200000002,
"LogP": 4.564200000000003,
"Molecular Weight": 308.356,
"QED": 0.7073728834578307
} | C19H17FN2O | ['[16*]c1ccccc1F', '[4*]C[8*]', '[3*]O/N=C1\\CCCc2c1[nH]c1ccccc21'] | [['[3*]O/N=C1\\CCCc2c1[nH]c1ccccc21', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CCC(O)CN1CCN(C(=O)c2ccn(-c3cccc(F)c3)n2)CC1 | {
"ESOL (logS)": -6.261980200000001,
"LogP": 1.5400999999999998,
"Molecular Weight": 346.4060000000001,
"QED": 0.8921318153839125
} | C18H23FN4O2 | ['[4*]CC(O)CC', '[5*]N1CCN([5*])CC1', '[1*]C([6*])=O', '[9*]n1ccc([14*])n1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]CC(O)CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[9*]n1ccc([14*])n1', '[16*]c1cccc(F)c1', ['9', '16']]] |
COc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cn1 | {
"ESOL (logS)": -4.817286599999999,
"LogP": 0.14109999999999967,
"Molecular Weight": 298.128,
"QED": 0.4781645613798413
} | C7H12N2O7P2 | ['[3*]OC', '[14*]c1ccc([16*])cn1', '[5*]NC(P(=O)(O)O)P(=O)(O)O'] | [['[3*]OC', '[14*]c1ccc([16*])cn1', ['3', '14']], ['[5*]NC(P(=O)(O)O)P(=O)(O)O', '[14*]c1ccc([16*])cn1', ['5', '16']]] |
Cn1c(C(=O)NCc2cccs2)cc2c(=O)n(C)c3ccccc3c21 | {
"ESOL (logS)": -5.746543200000001,
"LogP": 3.021700000000002,
"Molecular Weight": 351.4310000000001,
"QED": 0.6167837004921244
} | C19H17N3O2S | ['[14*]c1cc2c(=O)n(C)c3ccccc3c2n1C', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cc2c(=O)n(C)c3ccccc3c2n1C', ['6', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']]] |
CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O | {
"ESOL (logS)": -19.06816479999998,
"LogP": -4.915500000000021,
"Molecular Weight": 1066.2789999999993,
"QED": 0.019966251476002228
} | C44H71N15O12S2 | ['[8*][C@@H](C)CC', '[13*][C@@H]1CSSCCC(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N[C@H]([13*])C(=O)N[C@@H]([13*])C(=O)N1', '[8*]C[8*]', '[16*]c1ccc(O)cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[1*]C(=O)[C@H]([4*])CCCCN', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', '[4*]CC(N)=O', '[8*]CC(N)=O', '[8*]CCC(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCCCN', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@H]([4*])CCCCN', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]([4*])CCCN=C(N)N', '[5*]N[5*]', ['4', '5']], ['[4*]CC(N)=O', '[5*]N[5*]', ['4', '5']... |
CC(=O)NCCC(=O)Nc1ccccc1N1CCOCC1 | {
"ESOL (logS)": -5.5727532,
"LogP": 0.9878999999999996,
"Molecular Weight": 291.3510000000001,
"QED": 0.8484573656997355
} | C15H21N3O3 | ['[1*]C(C)=O', '[5*]N[5*]', '[1*]C(=O)CC[4*]', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[5*]N1CCOCC1'] | [['[1*]C(C)=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*]c1ccccc1[16*]', ['5', '16']], ['[5*]N1CCOCC1', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CCOCc1nc(N2CCCC2)sc1C(=O)NCc1ccco1 | {
"ESOL (logS)": -8.403423800000002,
"LogP": 2.8028000000000013,
"Molecular Weight": 335.4290000000001,
"QED": 0.842563901407544
} | C16H21N3O3S | ['[4*]CC', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1nc([14*])c([14*])s1', '[5*]N1CCCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1ccco1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC1', '[14*]c1nc([14*])c([14*])s1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1nc([14*])c([14*])s1', ['6', '14']], ['[4*]C[8*]', '[14*]c1nc([14*])c([14... |
CCN1CCN(c2cc(C)c3cc(NC(=O)c4ccc[nH]4)ccc3n2)CC1 | {
"ESOL (logS)": -6.714760600000002,
"LogP": 3.2655200000000013,
"Molecular Weight": 363.4650000000001,
"QED": 0.7467366762299849
} | C21H25N5O | ['[4*]CC', '[5*]N1CCN([5*])CC1', '[14*]c1cc(C)c2cc([16*])ccc2n1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1ccc[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1cc(C)c2cc([16*])ccc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1cc(C)c2cc([16*])ccc2n1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc[nH]1', ['6', '14']]] |
COc1cccc(NC(=O)C(=O)NCCc2cn3ccccc3n2)c1 | {
"ESOL (logS)": -6.2092643999999995,
"LogP": 1.6402999999999992,
"Molecular Weight": 338.367,
"QED": 0.6927940446441797
} | C18H18N4O3 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([1*])=O', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cn2ccccc2n1'] | [['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]CC[8*]', '[14*]c1cn2ccccc2n1', ['8', '14']]] |
CC(C)(C)C(=O)CNC(=O)c1ccc(Cn2cccn2)cc1 | {
"ESOL (logS)": -6.500250800000001,
"LogP": 2.2764000000000006,
"Molecular Weight": 299.374,
"QED": 0.9209054190391933
} | C17H21N3O2 | ['[4*]CC(=O)C(C)(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC(=O)C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(NCCOc1ccc(Cl)cc1)Nc1ccncc1 | {
"ESOL (logS)": -6.868140600000001,
"LogP": 2.935500000000001,
"Molecular Weight": 291.738,
"QED": 0.8326473203778074
} | C14H14ClN3O2 | ['[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(Cl)cc1', ['3', '16']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccncc1', ['5', '16']]] |
Cc1ccc(N)cc1-c1nnc2sc3c(n12)CCCC3 | {
"ESOL (logS)": -3.9803542000000016,
"LogP": 3.2272200000000018,
"Molecular Weight": 284.3880000000001,
"QED": 0.6979688790105234
} | C15H16N4S | ['[16*]c1cc(N)ccc1C', '[14*]c1nnc2sc3c(n12)CCCC3'] | [['[14*]c1nnc2sc3c(n12)CCCC3', '[16*]c1cc(N)ccc1C', ['14', '16']]] |
C[C@H](NC(=O)c1ccc(Cl)cc1)C(=O)NCC(C)(C)N1CCOCC1 | {
"ESOL (logS)": -7.226576400000001,
"LogP": 1.6853,
"Molecular Weight": 367.87700000000024,
"QED": 0.8022507661076236
} | C18H26ClN3O3 | ['[1*]C(=O)[C@@H]([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', '[5*]N[5*]', '[4*]CC([4*])(C)C', '[5*]N1CCOCC1'] | [['[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']], ['[4*]CC([4*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([4*])(C)C', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)cc1', ['6', '16']]] |
N=C(NCCCNCCCCNCCCNC(=N)NC(=N)NCCC(c1ccccc1)c1ccccc1)NC(=N)NCCC(c1ccccc1)c1ccccc1 | {
"ESOL (logS)": -23.809857200000007,
"LogP": 5.4470800000000095,
"Molecular Weight": 759.064,
"QED": 0.026718935908876577
} | C44H62N12 | ['[5*]NC(=N)NC(=N)N[5*]', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]CCCC[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]NC(=N)NC(=N)N[5*]', '[4*]CCC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1', '[4*]CCC([8*])[8*]', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[4*]CCC[4*]', '[5*]NC(=N)NC(=N)N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]NC(=N)NC(=N)N[5*]', ['4', '5']], ['[4*]CCC([8*])[8*]', '[5*]NC(=N)NC(=N)N[... |
CC(=O)N1CCC2(CC1)CC(N1CCOCC1)c1ccc(C)cc12.O=C(O)C(F)(F)F | {
"ESOL (logS)": -5.063178200000002,
"LogP": 3.285420000000002,
"Molecular Weight": 442.47800000000007,
"QED": 0.7230009388377983
} | C22H29F3N2O4 | ['[1*]C(C)=O', '[5*]N1CCC2(CC1)CC(N1CCOCC1)c1ccc(C)cc12', 'O=C(O)C(F)(F)F'] | [['[1*]C(C)=O', '[5*]N1CCC2(CC1)CC(N1CCOCC1)c1ccc(C)cc12', ['1', '5']]] |
O=C(CN1CCN(Cc2ccccc2)CC1)c1c[nH]c2ccccc12 | {
"ESOL (logS)": -7.3393890000000015,
"LogP": 3.168400000000001,
"Molecular Weight": 333.43500000000006,
"QED": 0.7291334206366205
} | C21H23N3O | ['[4*]CC([6*])=O', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1ccccc1', '[16*]c1c[nH]c2ccccc12'] | [['[4*]CC([6*])=O', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1c[nH]c2ccccc12', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(Cc1ccccc1)NCc1ccc(-c2nc3cnccc3o2)cc1 | {
"ESOL (logS)": -7.700674200000001,
"LogP": 3.748700000000002,
"Molecular Weight": 343.386,
"QED": 0.5991518892332164
} | C21H17N3O2 | ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[14*]c1nc2cnccc2o1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[14*]c1nc2cnccc2o1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
CCc1ccc2c(Cl)c(C(=O)N[C@@H](C)[C@@H]3CCCO3)sc2c1 | {
"ESOL (logS)": -7.411878400000003,
"LogP": 4.414400000000003,
"Molecular Weight": 337.87200000000007,
"QED": 0.8967350716971844
} | C17H20ClNO2S | ['[8*]CC', '[14*]c1sc2cc([16*])ccc2c1Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@H]([8*])C', '[13*][C@@H]1CCCO1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H]([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1sc2cc([16*])ccc2c1Cl', ['6', '14']], ['[4*][C@H]([8*])C', '[13*][C@@H]1CCCO1', ['8', '13']], ['[8*]CC', '[14*]c1sc2cc([16*])ccc2c1Cl', ['8', '16']]] |
CC(NC(=O)NCCNC(=O)c1ccccc1)c1ccncc1 | {
"ESOL (logS)": -6.9999465999999995,
"LogP": 1.8717999999999992,
"Molecular Weight": 312.37300000000005,
"QED": 0.7121237940066916
} | C17H20N4O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1ccccc1', '[16*]c1ccncc1'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1', ['6', '16']], ['[4*]C([8*])... |
COCCN(C)c1ccc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1 | {
"ESOL (logS)": -9.841453200000004,
"LogP": 3.118400000000002,
"Molecular Weight": 458.5260000000002,
"QED": 0.42023856238953483
} | C24H26N8O2 | ['[3*]OC', '[4*]CC[4*]', '[5*]N([5*])C', '[14*]c1ccc([16*])cn1', '[14*]c1noc([14*])n1', '[15*]C1([15*])CCC1', '[14*]c1ccc([16*])cn1', '[16*]c1cnc(N)nc1'] | [['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[14*]c1ccc([16*])cn1', ['5', '14']], ['[14*]c1noc([14*])n1', '[15*]C1([15*])CCC1', ['14', '15']], ['[14*]c1noc([14*])n1', '[14*]c1ccc([16*])cn1', ['14', '16']], ['[14*]c1ccc([16*])cn1', '[16*]c1cnc(N)nc1', ['14', '16']]... |
Cc1ccccc1-c1cnc(CNCCc2ccccn2)s1 | {
"ESOL (logS)": -8.291382200000001,
"LogP": 3.8458200000000025,
"Molecular Weight": 309.438,
"QED": 0.7029328714957113
} | C18H19N3S | ['[16*]c1ccccc1C', '[14*]c1cnc([14*])s1', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1ccccn1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[14*]c1cnc([14*])s1', ['8', '14']], ['[4*]CC[8*]', '[14*]c1ccccn1', ['8', '14']], ['[14*]c1cnc([14*])s1', '[16*]c1ccccc1C', ['14', '16']]] |
CCc1nnc(-c2ccc(-c3ccccc3)cc2)n1-c1cccc2ccncc12 | {
"ESOL (logS)": -8.468567600000004,
"LogP": 5.711900000000004,
"Molecular Weight": 376.4630000000001,
"QED": 0.4033048134183668
} | C25H20N4 | ['[8*]CC', '[9*]n1c([14*])nnc1[14*]', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', '[16*]c1cccc2ccncc12'] | [['[8*]CC', '[9*]n1c([14*])nnc1[14*]', ['8', '14']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1cccc2ccncc12', ['9', '16']], ['[9*]n1c([14*])nnc1[14*]', '[16*]c1ccc([16*])cc1', ['14', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
CNC(=O)c1[nH]c2ccc(Cl)cc2c1Sc1ccccc1 | {
"ESOL (logS)": -6.489463600000001,
"LogP": 4.332100000000002,
"Molecular Weight": 316.813,
"QED": 0.7550107322146492
} | C16H13ClN2OS | ['[5*]NC', '[1*]C([6*])=O', '[14*]c1[nH]c2ccc(Cl)cc2c1[16*]', '[11*]S[11*]', '[16*]c1ccccc1'] | [['[1*]C([6*])=O', '[5*]NC', ['1', '5']], ['[1*]C([6*])=O', '[14*]c1[nH]c2ccc(Cl)cc2c1[16*]', ['6', '14']], ['[11*]S[11*]', '[14*]c1[nH]c2ccc(Cl)cc2c1[16*]', ['11', '16']], ['[11*]S[11*]', '[16*]c1ccccc1', ['11', '16']]] |
COc1cc(C#N)ccc1OCC(=O)NCC(C)(C)c1cccs1 | {
"ESOL (logS)": -8.713246600000002,
"LogP": 3.101180000000001,
"Molecular Weight": 344.43600000000004,
"QED": 0.8376521116921296
} | C18H20N2O3S | ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC([8*])(C)C', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[4*]CC([8*])(C)C', '[5*]N[5*]', ['4', '5']], ['[4*]CC([8*])(C)C', '[14*]c1cccs1', ['8', '14']]] |
CNS(=O)(=O)c1ccccc1NC1(CO)CCCC1 | {
"ESOL (logS)": -5.6675332,
"LogP": 1.3116999999999996,
"Molecular Weight": 284.3810000000001,
"QED": 0.7615943396998608
} | C13H20N2O3S | ['[5*]NC', '[12*]S(=O)(=O)c1ccccc1[16*]', '[5*]N[5*]', '[15*]C1([15*])CCCC1', '[8*]CO'] | [['[15*]C1([15*])CCCC1', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '12']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccccc1[16*]', ['5', '16']], ['[8*]CO', '[15*]C1([15*])CCCC1', ['8', '15']]] |
O=C(NC12CC3CC(CC(C3)C1)C2)C1CC(=O)N(CC(F)(F)F)C1 | {
"ESOL (logS)": -5.5609234,
"LogP": 2.4821999999999997,
"Molecular Weight": 344.377,
"QED": 0.8551025475644507
} | C17H23F3N2O2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', '[10*]N1CC([15*])CC1=O', '[8*]CC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[15*]C12CC3CC(CC(C3)C1)C2', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[8*]CC(F)(F)F', '[10*]N1CC([15*])CC1=O', ['8', '10']]] |
COc1ccc2c(c1)[C@@H]([NH2+]C1CCC(C[NH+](C)C)CC1)CCCO2 | {
"ESOL (logS)": -6.090552800000002,
"LogP": 1.175600000000001,
"Molecular Weight": 334.5040000000002,
"QED": 0.8486682562696423
} | C20H34N2O2+2 | ['[3*]OC', '[5*][NH2+][C@H]1CCCOc2ccc([16*])cc21', '[15*]C1CCC([15*])CC1', '[4*]C[8*]', '[5*][NH+](C)C'] | [['[3*]OC', '[5*][NH2+][C@H]1CCCOc2ccc([16*])cc21', ['3', '16']], ['[4*]C[8*]', '[5*][NH+](C)C', ['4', '5']], ['[5*][NH2+][C@H]1CCCOc2ccc([16*])cc21', '[15*]C1CCC([15*])CC1', ['5', '15']], ['[4*]C[8*]', '[15*]C1CCC([15*])CC1', ['8', '15']]] |
CC(=O)Nc1ccc(Oc2cc(C)nc(C3CCNCC3)c2)cc1.Cl | {
"ESOL (logS)": -7.186210200000001,
"LogP": 4.029520000000003,
"Molecular Weight": 361.873,
"QED": 0.8625537293919718
} | C19H24ClN3O2 | ['[1*]C(C)=O', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[14*]c1cc([16*])cc(C)n1', '[15*]C1CCNCC1', 'Cl'] | [['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[14*]c1cc([16*])cc(C)n1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[14*]c1cc([16*])cc(C)n1', '[15*]C1CCNCC1', ['14', '15']]] |
COc1cc(C(=O)N(Cc2ccccc2)C(C)C)cc(OC)c1OC | {
"ESOL (logS)": -9.256038600000004,
"LogP": 3.763200000000003,
"Molecular Weight": 343.4230000000002,
"QED": 0.767855371809278
} | C20H25NO4 | ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccccc1', '[4*]C(C)C', '[3*]OC', '[3*]OC'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1cc([16*])c([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)C', '[5*]N([5*])[5*]', [... |
CC(CCc1ccc(OCc2ccc3ccccc3n2)cc1)(C(=O)NO)S(C)(=O)=O | {
"ESOL (logS)": -9.813475,
"LogP": 3.0551000000000013,
"Molecular Weight": 428.5100000000001,
"QED": 0.42197669514297964
} | C22H24N2O5S | ['[8*]CCC(C)(C(=O)NO)S(C)(=O)=O', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc2ccccc2n1'] | [['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[14*]c1ccc2ccccc2n1', ['8', '14']], ['[8*]CCC(C)(C(=O)NO)S(C)(=O)=O', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CC(=O)c1cc(Cc2csc(C(C)=O)c2)cs1 | {
"ESOL (logS)": -6.572628200000001,
"LogP": 3.8056000000000028,
"Molecular Weight": 264.371,
"QED": 0.7869578007881513
} | C13H12O2S2 | ['[6*]C(C)=O', '[14*]c1cc([16*])cs1', '[8*]C[8*]', '[14*]c1cc([16*])cs1', '[6*]C(C)=O'] | [['[6*]C(C)=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[6*]C(C)=O', '[14*]c1cc([16*])cs1', ['6', '14']], ['[8*]C[8*]', '[14*]c1cc([16*])cs1', ['8', '16']], ['[8*]C[8*]', '[14*]c1cc([16*])cs1', ['8', '16']]] |
COc1ccc(CCNC(=O)CN2CCOC(C)C2)cc1 | {
"ESOL (logS)": -6.439747799999999,
"LogP": 1.0746000000000002,
"Molecular Weight": 292.379,
"QED": 0.8521062910292302
} | C16H24N2O3 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]CC[8*]', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N1CCOC(C)C1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[4*]', '[5*]N1CCOC(C)C1', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CNc1cc(S(=O)(=O)c2ccc(N)cc2)cc(Br)n1 | {
"ESOL (logS)": -5.1692556,
"LogP": 2.3007999999999997,
"Molecular Weight": 342.218,
"QED": 0.6604133355348974
} | C12H12BrN3O2S | ['[5*]NC', '[14*]c1cc(S(=O)(=O)c2ccc(N)cc2)cc(Br)n1'] | [['[5*]NC', '[14*]c1cc(S(=O)(=O)c2ccc(N)cc2)cc(Br)n1', ['5', '14']]] |
COC(=O)c1sccc1S(=O)(=O)N1CCC[C@@H](NC(C)=O)C1 | {
"ESOL (logS)": -5.004923000000001,
"LogP": 0.8238999999999999,
"Molecular Weight": 346.4300000000001,
"QED": 0.8151057274929419
} | C13H18N2O5S2 | ['[3*]OC', '[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', '[5*]N1CCC[C@@H]([15*])C1', '[5*]N[5*]', '[1*]C(C)=O'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC[C@@H]([15*])C1', '[12*]S(=O)(=O)c1ccsc1[14*]', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC[C@@H]([15*])C1', ['5', '15']], ['[1*]C([6*])=O', '[12*]S(=O)(=O)c1ccsc1[14*]', ['6', '14']]] |
C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)Nc1cccc(C#N)c1 | {
"ESOL (logS)": -8.148865200000001,
"LogP": 2.5293800000000006,
"Molecular Weight": 441.5090000000002,
"QED": 0.6887566580240656
} | C22H23N3O5S | ['[1*]C(=O)[C@H]([4*])C', '[3*]O[3*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1', '[5*]N[5*]', '[16*]c1cccc(C#N)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)[C@H]([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)[C@H]([4*])C', ['3', '4']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1ccccc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1cccc(C#N)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
Cc1cccc(C(=O)Nc2ncn(Cc3ccccc3F)n2)c1 | {
"ESOL (logS)": -6.300577000000001,
"LogP": 3.0262200000000012,
"Molecular Weight": 310.33200000000005,
"QED": 0.8055491926588547
} | C17H15FN4O | ['[16*]c1cccc(C)c1', '[1*]C([6*])=O', '[5*]N[5*]', '[9*]n1cnc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cnc([14*])n1', ['5', '14']], ['[1*]C([6*])=O', '[16*]c1cccc(C)c1', ['6', '16']], ['[8*]C[8*]', '[9*]n1cnc([14*])n1', ['8', '9']], ['[8*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
Cc1ccc(C2COCCN2C(=O)c2ccsc2)o1 | {
"ESOL (logS)": -4.579367600000001,
"LogP": 2.863220000000001,
"Molecular Weight": 277.345,
"QED": 0.847389877934581
} | C14H15NO3S | ['[14*]c1ccc(C)o1', '[5*]N1CCOCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccsc1'] | [['[1*]C([6*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1ccsc1', ['6', '16']], ['[5*]N1CCOCC1[13*]', '[14*]c1ccc(C)o1', ['13', '14']]] |
CCOC(=O)CNC(=O)C1CCN(c2cccc(Cl)c2)CC1 | {
"ESOL (logS)": -6.632300600000001,
"LogP": 2.2356999999999996,
"Molecular Weight": 324.8080000000001,
"QED": 0.8438779799059197
} | C16H21ClN2O3 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCC([15*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[5*]N1CCC([15*])CC1', ['6', '15']]] |
CCCc1nc(NCc2ccc(OC)cc2)c2c(n1)c(C)nn2CC | {
"ESOL (logS)": -9.011073200000002,
"LogP": 3.727820000000003,
"Molecular Weight": 339.4430000000001,
"QED": 0.7104074338457063
} | C19H25N5O | ['[8*]CCC', '[9*]n1nc(C)c2nc([14*])nc([14*])c21', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[8*]CC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[9*]n1nc(C)c2nc([14*])nc([14*])c21', ['5', '14']], ['[8*]CC', '[9*]n1nc(C)c2nc([14*])nc([14*])c21', ['8', '9']], ['[8*]CCC', '[9*]n1nc(C)c2nc([14*])nc([14*])c21', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ... |
CS(=O)(=O)c1cc(C(=O)OC2CCCCC2=O)ccc1Cl | {
"ESOL (logS)": -5.3004518,
"LogP": 2.412000000000001,
"Molecular Weight": 330.789,
"QED": 0.7952472276621496
} | C14H15ClO5S | ['[16*]c1ccc(Cl)c(S(C)(=O)=O)c1', '[1*]C([6*])=O', '[3*]O[3*]', '[15*]C1CCCCC1=O'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[15*]C1CCCCC1=O', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(Cl)c(S(C)(=O)=O)c1', ['6', '16']]] |
CC(NC(=O)Cn1ccccc1=O)c1ccc(Br)cc1 | {
"ESOL (logS)": -6.181812200000001,
"LogP": 2.488200000000001,
"Molecular Weight": 335.201,
"QED": 0.9333323339389579
} | C15H15BrN2O2 | ['[4*]C([8*])C', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', '[16*]c1ccc(Br)cc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[9*]n1ccccc1=O', ['8', '9']], ['[4*]C([8*])C', '[16*]c1ccc(Br)cc1', ['8', '16']]] |
CC1CC1C(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1 | {
"ESOL (logS)": -4.6454184000000005,
"LogP": 0.34540000000000015,
"Molecular Weight": 326.4220000000001,
"QED": 0.8648977448091386
} | C14H22N4O3S | ['[15*]C1CC1C', '[1*]C([6*])=O', '[5*]N[5*]', '[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cnn(C)c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N1CCC([15*])CC1', '[12*]S(=O)(=O)c1cnn(C)c1', ['5', '12']], ['[5*]N[5*]', '[5*]N1CCC([15*])CC1', ['5', '15']], ['[1*]C([6*])=O', '[15*]C1CC1C', ['6', '15']]] |
Cc1sc(C(O)c2sc(C)c(C)c2I)c(I)c1C | {
"ESOL (logS)": -7.542548600000002,
"LogP": 5.3341800000000035,
"Molecular Weight": 504.196,
"QED": 0.5486797412638753
} | C13H14I2OS2 | ['[14*]c1sc(C)c(C)c1I', '[8*]C([8*])O', '[14*]c1sc(C)c(C)c1I'] | [['[8*]C([8*])O', '[14*]c1sc(C)c(C)c1I', ['8', '14']], ['[8*]C([8*])O', '[14*]c1sc(C)c(C)c1I', ['8', '14']]] |
CC[C@H](NC(=O)[C@@H]1C[C@@](C)(NC(=O)Nc2ccccc2OC)c2ncc(NCc3cccc(C(F)(F)F)c3)c(=O)n21)B1OC2C3CC(C[C@]2(C)O1)C3(C)C | {
"ESOL (logS)": -14.832777600000004,
"LogP": 6.026800000000006,
"Molecular Weight": 750.6279999999999,
"QED": 0.18421123018047278
} | C38H46BF3N6O6 | ['[4*][C@@H](CC)B1OC2C3CC(C[C@]2(C)O1)C3(C)C', '[5*]N[5*]', '[1*]C(=O)[C@@H]1C[C@]([4*])(C)c2ncc([16*])c(=O)n21', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]OC', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[1*]C(=O)[C@@H]1C[C@]([4*])(C)c2ncc([16*])c(=O)n21', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*][C@@H](CC)B1OC2C3CC(C[C@]2(C)O1)C3(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)[C@@H]1C[C@]([4*])(... |
C[C@]12C[C@@]34C=C(c5ccc6ccccc6c5)C(=O)[C@@](C)(CCC(=O)Nc5c(O)ccc(C(=O)O)c5O)[C@@H]3[C@H](C[C@H]1C4)O2 | {
"ESOL (logS)": -10.865364600000005,
"LogP": 5.914300000000006,
"Molecular Weight": 567.6380000000003,
"QED": 0.2720654211582472
} | C34H33NO7 | ['[15*][C@]1(C)C(=O)C(c2ccc3ccccc3c2)=C[C@]23C[C@@H]4C[C@H](O[C@@]4(C)C2)[C@H]31', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1O', '[6*]C(=O)O'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(O)c([16*])c1O', ['5', '16']], ['[6*]C(=O)O', '[16*]c1ccc(O)c([16*])c1O', ['6', '16']], ['[1*]C(=O)CC[8*]', '[15*][C@]1(C)C(=O)C(c2ccc3ccccc3c2)=C[C@]23C[C@@H]4C[C@H](O[C@@]4(C)C2)[C@H]31', ['8', '15']]] |
COc1c(O)cccc1-c1ccc2c(-c3nc4ccccc4[nH]3)n[nH]c2c1 | {
"ESOL (logS)": -6.6346490000000005,
"LogP": 4.487400000000003,
"Molecular Weight": 356.385,
"QED": 0.4445065592496715
} | C21H16N4O2 | ['[3*]OC', '[16*]c1cccc(O)c1[16*]', '[14*]c1n[nH]c2cc([16*])ccc12', '[14*]c1nc2ccccc2[nH]1'] | [['[3*]OC', '[16*]c1cccc(O)c1[16*]', ['3', '16']], ['[14*]c1n[nH]c2cc([16*])ccc12', '[14*]c1nc2ccccc2[nH]1', ['14', '14']], ['[16*]c1cccc(O)c1[16*]', '[14*]c1n[nH]c2cc([16*])ccc12', ['16', '16']]] |
CCOC(=O)Nc1cc2c(c(N)n1)N=C(c1ccccc1)[C@H](C)N2 | {
"ESOL (logS)": -5.4785164,
"LogP": 3.1670000000000007,
"Molecular Weight": 325.372,
"QED": 0.8042813292042631
} | C17H19N5O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1cc2c(c(N)n1)N=C(c1ccccc1)[C@H](C)N2'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[5*]N[5*]', '[14*]c1cc2c(c(N)n1)N=C(c1ccccc1)[C@H](C)N2', ['5', '14']]] |
Oc1ccc2ccccc2c1C(Nc1nc2ccc(Cl)cc2s1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1 | {
"ESOL (logS)": -13.0010548,
"LogP": 9.0018,
"Molecular Weight": 577.0840000000003,
"QED": 0.20725469422651138
} | C33H22ClFN4OS | ['[16*]c1c(O)ccc2ccccc12', '[4*]C([8*])[8*]', '[5*]N[5*]', '[14*]c1nc2ccc(Cl)cc2s1', '[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', '[16*]c1ccc(F)cc1'] | [['[4*]C([8*])[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nc2ccc(Cl)cc2s1', ['5', '14']], ['[4*]C([8*])[8*]', '[16*]c1c(O)ccc2ccccc12', ['8', '16']], ['[4*]C([8*])[8*]', '[9*]n1cc([16*])c([14*])n1', ['8', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1cc([16*])c([14*])n1', '[16*... |
CCCC(=O)OCC(=O)[C@@]1(OC(C)=O)CCC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C | {
"ESOL (logS)": -9.122344600000002,
"LogP": 3.5195000000000025,
"Molecular Weight": 508.5580000000002,
"QED": 0.5473104243510836
} | C27H34F2O7 | ['[1*]C(=O)CCC', '[3*]O[3*]', '[4*]CC([6*])=O', '[15*]C1([15*])CCC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C', '[3*]O[3*]', '[1*]C(C)=O'] | [['[1*]C(=O)CCC', '[3*]O[3*]', ['1', '3']], ['[1*]C(C)=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC([6*])=O', ['3', '4']], ['[3*]O[3*]', '[15*]C1([15*])CCC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C', ['3', '4']], ['[4*]CC([6*])=O', '[15*]C1([15*])CCC2C3C[C@H](F)C4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC21C', ['6', '1... |
O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCOCC1 | {
"ESOL (logS)": -6.186665000000001,
"LogP": 1.0988,
"Molecular Weight": 368.45500000000015,
"QED": 0.7778808740708238
} | C17H24N2O5S | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N1CCCCC1', '[5*]N1CCOCC1'] | [['[1*]C(=O)C[4*]', '[5*]N1CCOCC1', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['3', '16']], ['[5*]N1CCCCC1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']]] |
Cc1noc(C)c1CC(=O)Nc1cccc(Cn2cccn2)c1 | {
"ESOL (logS)": -6.780200600000001,
"LogP": 2.7174400000000007,
"Molecular Weight": 310.357,
"QED": 0.7861536954403892
} | C17H18N4O2 | ['[16*]c1c(C)noc1C', '[1*]C(=O)C[8*]', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[8*]C[8*]', '[9*]n1cccn1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[8*]C[8*]', '[9*]n1cccn1', ['8', '9']], ['[1*]C(=O)C[8*]', '[16*]c1c(C)noc1C', ['8', '16']], ['[8*]C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']]] |
COC(=O)c1c(NC(=O)Cc2ccc(OC)cc2)sc(C)c1C | {
"ESOL (logS)": -7.316180000000002,
"LogP": 3.3413400000000024,
"Molecular Weight": 333.4090000000001,
"QED": 0.8524523227190156
} | C17H19NO4S | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1sc(C)c(C)c1[16*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1sc(C)c(C)c1[16*]', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1sc(C)c(C)c1[16*]', ['6', '16']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
C=CCNC(=O)CCc1ccc(S(=O)(=O)NC)cc1 | {
"ESOL (logS)": -6.963248,
"LogP": 0.8294999999999999,
"Molecular Weight": 282.365,
"QED": 0.7273669270884785
} | C13H18N2O3S | ['[4*]CC=C', '[5*]N[5*]', '[1*]C(=O)CC[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]NC'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]CC=C', '[5*]N[5*]', ['4', '5']], ['[5*]NC', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[1*]C(=O)CC[8*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['8', '16']]] |
CCOC=O | {
"ESOL (logS)": -1.7602488,
"LogP": 0.17930000000000001,
"Molecular Weight": 74.07900000000001,
"QED": 0.43656455010269035
} | C3H6O2 | ['[4*]CC', '[3*]OC=O'] | [['[3*]OC=O', '[4*]CC', ['3', '4']]] |
COc1cc(CNC(=O)c2cc(F)ccc2F)ccn1 | {
"ESOL (logS)": -5.7091916000000005,
"LogP": 2.2984,
"Molecular Weight": 278.258,
"QED": 0.9332509603899761
} | C14H12F2N2O2 | ['[3*]OC', '[14*]c1cc([16*])ccn1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cc(F)ccc1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[14*]c1cc([16*])ccn1', ['3', '14']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc(F)ccc1F', ['6', '16']], ['[4*]C[8*]', '[14*]c1cc([16*])ccn1', ['8', '16']]] |
COC1CCCCC1OC(=O)c1ccc(-n2cnnn2)cc1 | {
"ESOL (logS)": -5.3317917999999995,
"LogP": 1.7767,
"Molecular Weight": 302.334,
"QED": 0.800958843571302
} | C15H18N4O3 | ['[3*]OC', '[15*]C1CCCCC1[15*]', '[3*]O[3*]', '[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', '[9*]n1cnnn1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]OC', '[15*]C1CCCCC1[15*]', ['3', '15']], ['[3*]O[3*]', '[15*]C1CCCCC1[15*]', ['3', '15']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[9*]n1cnnn1', '[16*]c1ccc([16*])cc1', ['9', '16']]] |
COc1ccccc1-c1nc2c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)c(Cl)cnc2[nH]1 | {
"ESOL (logS)": -7.679361400000001,
"LogP": 3.3748000000000014,
"Molecular Weight": 409.87700000000007,
"QED": 0.5599772832338261
} | C21H20ClN5O2 | ['[3*]OC', '[16*]c1ccccc1[16*]', '[14*]c1nc2c([16*])c(Cl)cnc2[nH]1', '[5*]N[5*]', '[15*][C@@H]1[C@H]([15*])[C@H]2C=C[C@@H]1C2', '[6*]C(N)=O'] | [['[3*]OC', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1nc2c([16*])c(Cl)cnc2[nH]1', ['5', '16']], ['[5*]N[5*]', '[15*][C@@H]1[C@H]([15*])[C@H]2C=C[C@@H]1C2', ['5', '15']], ['[6*]C(N)=O', '[15*][C@@H]1[C@H]([15*])[C@H]2C=C[C@@H]1C2', ['6', '15']], ['[14*]c1nc2c([16*])c(Cl)cnc2[nH]1', '[16*]c1ccccc1[16*]', ... |
O=C(NCc1ccc2c(c1)OCO2)c1ccn(C2CCCC2)n1 | {
"ESOL (logS)": -6.0206604000000015,
"LogP": 2.656900000000001,
"Molecular Weight": 313.35700000000014,
"QED": 0.9422070730753324
} | C17H19N3O3 | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', '[9*]n1ccc([14*])n1', '[15*]C1CCCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[9*]n1ccc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[16*]c1ccc2c(c1)OCO2', ['8', '16']], ['[9*]n1ccc([14*])n1', '[15*]C1CCCC1', ['9', '15']]] |
CC(C)(C)c1ccccc1Oc1ncccc1Nc1cc(-c2ccccc2)[nH]n1 | {
"ESOL (logS)": -9.500007600000004,
"LogP": 6.305100000000005,
"Molecular Weight": 384.48300000000006,
"QED": 0.4234152573537628
} | C24H24N4O | ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[14*]c1ncccc1[16*]', '[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[14*]c1ncccc1[16*]', ['3', '14']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1cc([14*])[nH]n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1ncccc1[16*]', ['5', '16']], ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', ['8', '16']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccccc1', ['14', '16']]] |
CCc1nc(-c2ccc(NC(=O)C(C)C)cc2)c(C)s1 | {
"ESOL (logS)": -7.017693800000002,
"LogP": 4.275420000000003,
"Molecular Weight": 288.41599999999994,
"QED": 0.9122535826193572
} | C16H20N2OS | ['[8*]CC', '[14*]c1nc([14*])c(C)s1', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C(=O)C(C)C'] | [['[1*]C(=O)C(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC', '[14*]c1nc([14*])c(C)s1', ['8', '14']], ['[14*]c1nc([14*])c(C)s1', '[16*]c1ccc([16*])cc1', ['14', '16']]] |
COc1ccc(CN(N=O)C2CC(=O)N(c3ccc(OC)cc3)C2=O)cc1 | {
"ESOL (logS)": -8.501296400000001,
"LogP": 2.5193000000000003,
"Molecular Weight": 369.3770000000001,
"QED": 0.4232866999084261
} | C19H19N3O5 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[8*]CN(N=O)C1CC(=O)N([10*])C1=O', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[8*]CN(N=O)C1CC(=O)N([10*])C1=O', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]CN(N=O)C1CC(=O)N([10*])C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
CC(=O)c1cccc(OC(C)c2nc(-c3ccncc3)no2)c1 | {
"ESOL (logS)": -7.250561000000001,
"LogP": 3.4742000000000015,
"Molecular Weight": 309.325,
"QED": 0.6714353006117874
} | C17H15N3O3 | ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', '[3*]O[3*]', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[16*]c1ccncc1'] | [['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]O[3*]', '[16*]c1cccc([16*])c1', ['3', '16']], ['[6*]C(C)=O', '[16*]c1cccc([16*])c1', ['6', '16']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[16*]c1ccncc1', ['14', '16']]] |
CC(C)[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C | {
"ESOL (logS)": -11.617804800000004,
"LogP": 4.962600000000004,
"Molecular Weight": 504.4140000000002,
"QED": 0.5308769092195155
} | C25H27Cl2N3O4 | ['[8*]C([8*])C(C)C', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC(=O)O', '[10*]N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CCC(=O)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[8*]C([8*])C(C)C', '[10*]N1C(=O)C(c2cc(Cl)cc(Cl)c2)=NC1(C)C', ['8', '10']], ['[8*]C([8*])C(C)C', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
Nc1oc2c(c1-c1cccc(C(F)(F)F)c1)C(=O)CCC2 | {
"ESOL (logS)": -4.708570000000001,
"LogP": 4.066600000000001,
"Molecular Weight": 295.26000000000005,
"QED": 0.8625303478093355
} | C15H12F3NO2 | ['[16*]c1c(N)oc2c1C(=O)CCC2', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F'] | [['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[16*]c1c(N)oc2c1C(=O)CCC2', '[16*]c1cccc([16*])c1', ['16', '16']]] |
O=C(NC[C@H](NS(=O)(=O)c1ccc(-c2ccccc2)cc1)C(=O)O)c1ccc2c(cnn2CCCNc2ncc[nH]2)c1 | {
"ESOL (logS)": -14.192267400000002,
"LogP": 3.0901000000000014,
"Molecular Weight": 587.6620000000003,
"QED": 0.13083881382190826
} | C29H29N7O5S | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', '[16*]c1ccccc1', '[9*]n1ncc2cc([16*])ccc21', '[4*]CCC[8*]', '[5*]N[5*]', '[14*]c1ncc[nH]1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]C[C@H]([4*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[14*]c1ncc[nH]1', ['5', '14']], ['[1*]C([6*])=O', '... |
O=C(COc1ccc2ccc(=O)oc2c1)NC1CCCCC1 | {
"ESOL (logS)": -5.989361400000001,
"LogP": 2.6207000000000003,
"Molecular Weight": 301.34200000000016,
"QED": 0.8814310503895163
} | C17H19NO4 | ['[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', '[5*]N[5*]', '[15*]C1CCCCC1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2ccc(=O)oc2c1', ['3', '16']], ['[5*]N[5*]', '[15*]C1CCCCC1', ['5', '15']]] |
CNc1cc(-c2ccc3c(c2)NC(=O)CS3)ncn1 | {
"ESOL (logS)": -3.9510495999999993,
"LogP": 2.2295,
"Molecular Weight": 272.33299999999997,
"QED": 0.8772137049719143
} | C13H12N4OS | ['[5*]NC', '[14*]c1cc([14*])ncn1', '[16*]c1ccc2c(c1)NC(=O)CS2'] | [['[5*]NC', '[14*]c1cc([14*])ncn1', ['5', '14']], ['[14*]c1cc([14*])ncn1', '[16*]c1ccc2c(c1)NC(=O)CS2', ['14', '16']]] |
N#Cc1cc([N+](=O)[O-])ccc1-n1nc(-c2cccc(Cl)c2)n(Cc2ccco2)c1=S | {
"ESOL (logS)": -8.968049700000002,
"LogP": 5.144870000000004,
"Molecular Weight": 437.86800000000017,
"QED": 0.2429446251272435
} | C20H12ClN5O3S | ['[16*]c1ccc([N+](=O)[O-])cc1C#N', '[9*]n1nc([14*])n([9*])c1=S', '[16*]c1cccc(Cl)c1', '[8*]C[8*]', '[14*]c1ccco1'] | [['[8*]C[8*]', '[9*]n1nc([14*])n([9*])c1=S', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccco1', ['8', '14']], ['[9*]n1nc([14*])n([9*])c1=S', '[16*]c1ccc([N+](=O)[O-])cc1C#N', ['9', '16']], ['[9*]n1nc([14*])n([9*])c1=S', '[16*]c1cccc(Cl)c1', ['14', '16']]] |
CCOc1ccccc1N=C(S)NCc1ccccc1 | {
"ESOL (logS)": -7.440892000000001,
"LogP": 3.7924000000000024,
"Molecular Weight": 286.4,
"QED": 0.4979075031607029
} | C16H18N2OS | ['[4*]CC', '[3*]O[3*]', '[5*]NC(S)=Nc1ccccc1[16*]', '[4*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[5*]NC(S)=Nc1ccccc1[16*]', ['3', '16']], ['[4*]C[8*]', '[5*]NC(S)=Nc1ccccc1[16*]', ['4', '5']], ['[4*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc2cc1Oc1ccc(cc1)CCC(=O)NCC2 | {
"ESOL (logS)": -4.1078068000000005,
"LogP": 3.0924000000000005,
"Molecular Weight": 297.35400000000004,
"QED": 0.879616707619374
} | C18H19NO3 | ['[3*]OC', '[16*]c1ccc2cc1Oc1ccc(cc1)CCC(=O)NCC2'] | [['[3*]OC', '[16*]c1ccc2cc1Oc1ccc(cc1)CCC(=O)NCC2', ['3', '16']]] |
CC(NS(=O)(=O)c1ccc2nc(O)c(O)nc2c1)C(=O)O | {
"ESOL (logS)": -3.8856162000000003,
"LogP": -0.20760000000000028,
"Molecular Weight": 313.29100000000005,
"QED": 0.6053703198642427
} | C11H11N3O6S | ['[4*]C(C)C(=O)O', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2nc(O)c(O)nc2c1'] | [['[4*]C(C)C(=O)O', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2nc(O)c(O)nc2c1', ['5', '12']]] |
Cc1cc(C)n2nc(CC(=O)OCCCc3ccccc3)nc2n1 | {
"ESOL (logS)": -7.444754,
"LogP": 2.4596400000000003,
"Molecular Weight": 324.384,
"QED": 0.5144540680501107
} | C18H20N4O2 | ['[14*]c1nc2nc(C)cc(C)n2n1', '[1*]C(=O)C[8*]', '[3*]O[3*]', '[4*]CCC[8*]', '[16*]c1ccccc1'] | [['[1*]C(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CCC[8*]', ['3', '4']], ['[1*]C(=O)C[8*]', '[14*]c1nc2nc(C)cc(C)n2n1', ['8', '14']], ['[4*]CCC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
COc1ccc(CNC(=O)c2cccc(N)c2C)cc1 | {
"ESOL (logS)": -5.731025000000001,
"LogP": 2.5158200000000006,
"Molecular Weight": 270.332,
"QED": 0.8389961428602628
} | C16H18N2O2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cccc(N)c1C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cccc(N)c1C', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc(C[C@H](NC(=O)Nc2ccc([125I])cc2)C(=O)O)cc1)C(=O)O)C(=O)O | {
"ESOL (logS)": -23.736714307240003,
"LogP": 2.571800000000004,
"Molecular Weight": 930.7226302000005,
"QED": 0.045721181226970546
} | C39H45IN6O13 | ['[4*][C@@H](CCC(=O)O)C(=O)O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]CCCC[C@H]([4*])C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([125I])... | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4'... |
Cc1ccccc1C1CC1C(=O)N(CCC#N)CCC(F)(F)F | {
"ESOL (logS)": -8.548661200000002,
"LogP": 3.7932000000000032,
"Molecular Weight": 324.34599999999995,
"QED": 0.7988455404986069
} | C17H19F3N2O | ['[16*]c1ccccc1C', '[15*]C1CC1[15*]', '[1*]C([6*])=O', '[5*]N([5*])[5*]', '[4*]CCC#N', '[4*]CCC(F)(F)F'] | [['[1*]C([6*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[4*]CCC#N', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]CCC(F)(F)F', '[5*]N([5*])[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1C', ['15', '16']]] |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@@H]1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O | {
"ESOL (logS)": -16.253810200000004,
"LogP": 1.672500000000003,
"Molecular Weight": 586.7960000000004,
"QED": 0.14925636658654234
} | C28H50N4O7S | ['[11*]SC', '[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', '[1*]C(C)=O', '[5*]N[5*]', '[4*][C@@H](CC(C)C)[C@H]([8*])O', '[15*][C@@H]1CCC[C@H]1[15*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*][C@@H](C)C(=O)O'] | [['[1*]C(=O)[C@@H]([4*])CC(C)C', '[5*]N[5*]', ['1', '5']], ['[1*]C(C)=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CC[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=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(C)C', '[5*]N[5*]', ['4', '5']], ['... |
CC(C)NC(=O)CN1C(=O)C2=C(CCC2)Nc2ccccc21 | {
"ESOL (logS)": -5.1029697999999994,
"LogP": 2.4077,
"Molecular Weight": 299.37399999999997,
"QED": 0.9007385828213734
} | C17H21N3O2 | ['[4*]C(C)C', '[5*]N[5*]', '[1*]C(=O)CN1C(=O)C2=C(CCC2)Nc2ccccc21'] | [['[1*]C(=O)CN1C(=O)C2=C(CCC2)Nc2ccccc21', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']]] |
COc1ccc(Cc2noc(C3(C)CCc4c(C)c(O)c(C)c(C)c4O3)n2)cc1OC | {
"ESOL (logS)": -8.509663200000004,
"LogP": 4.548860000000004,
"Molecular Weight": 424.4970000000002,
"QED": 0.6428873147979862
} | C24H28N2O5 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[8*]C[8*]', '[14*]c1noc([14*])n1', '[13*]C1(C)CCc2c(C)c(O)c(C)c(C)c2O1', '[3*]OC'] | [['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccc([16*])c([16*])c1', ['8', '16']], ['[13*]C1(C)CCc2c(C)c(O)c(C)c(C)c2O1', '[14*]c1noc([14*])n1', ['13', '14']]] |
O=C(CCn1nnc2ccccc2c1=O)Nc1ccccn1 | {
"ESOL (logS)": -4.9345114,
"LogP": 1.2152999999999996,
"Molecular Weight": 295.302,
"QED": 0.7811875217868283
} | C15H13N5O2 | ['[1*]C(=O)CC[8*]', '[9*]n1nnc2ccccc2c1=O', '[5*]N[5*]', '[14*]c1ccccn1'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1ccccn1', ['5', '14']], ['[1*]C(=O)CC[8*]', '[9*]n1nnc2ccccc2c1=O', ['8', '9']]] |
O=C(c1cc(=O)[nH]c2ccccc12)N1CCc2[nH]nc(O)c2CC1 | {
"ESOL (logS)": -2.883522000000001,
"LogP": 1.1977999999999998,
"Molecular Weight": 324.34000000000015,
"QED": 0.6256565925295492
} | C17H16N4O3 | ['[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2ccccc12', '[5*]N1CCc2[nH]nc(O)c2CC1'] | [['[1*]C([6*])=O', '[5*]N1CCc2[nH]nc(O)c2CC1', ['1', '5']], ['[1*]C([6*])=O', '[16*]c1cc(=O)[nH]c2ccccc12', ['6', '16']]] |
CNCCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC)cc21 | {
"ESOL (logS)": -6.634967400000002,
"LogP": 3.237700000000001,
"Molecular Weight": 353.4220000000001,
"QED": 0.8852213744428231
} | C20H23N3O3 | ['[5*]NC', '[1*]C(=O)CC[4*]', '[5*]N1c2ccccc2CCc2ccc([16*])cc21', '[5*]N[5*]', '[1*]C([1*])=O', '[3*]OC'] | [['[1*]C([1*])=O', '[3*]OC', ['1', '3']], ['[1*]C(=O)CC[4*]', '[5*]N1c2ccccc2CCc2ccc([16*])cc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)CC[4*]', '[5*]NC', ['4', '5']], ['[5*]N[5*]', '[5*]N1c2ccccc2CCc2ccc([16*])cc21', ['5', '16']]] |
O=C1CN(S(=O)(=O)c2cc(F)ccc2Cl)CCN1 | {
"ESOL (logS)": -3.2486058,
"LogP": 0.5995999999999999,
"Molecular Weight": 292.71900000000005,
"QED": 0.8679084509343565
} | C10H10ClFN2O3S | ['[5*]N1CCNC(=O)C1', '[12*]S(=O)(=O)c1cc(F)ccc1Cl'] | [['[5*]N1CCNC(=O)C1', '[12*]S(=O)(=O)c1cc(F)ccc1Cl', ['5', '12']]] |
CN1C(=O)C(c2ccccc2)Oc2c(Cl)cc(N)cc21 | {
"ESOL (logS)": -4.007931800000001,
"LogP": 3.018700000000001,
"Molecular Weight": 288.73400000000004,
"QED": 0.8207774832405133
} | C15H13ClN2O2 | ['[13*]C1Oc2c(Cl)cc(N)cc2N(C)C1=O', '[16*]c1ccccc1'] | [['[13*]C1Oc2c(Cl)cc(N)cc2N(C)C1=O', '[16*]c1ccccc1', ['13', '16']]] |
Cl.O=C(CN1CCCc2ccccc21)c1ccc(O)c(O)c1 | {
"ESOL (logS)": -5.634398600000002,
"LogP": 3.1551000000000027,
"Molecular Weight": 319.78800000000007,
"QED": 0.673689680410509
} | C17H18ClNO3 | ['Cl', '[4*]CC([6*])=O', '[5*]N1CCCc2ccccc21', '[16*]c1ccc(O)c(O)c1'] | [['[4*]CC([6*])=O', '[5*]N1CCCc2ccccc21', ['4', '5']], ['[4*]CC([6*])=O', '[16*]c1ccc(O)c(O)c1', ['6', '16']]] |
C[C@H](CN1C[C@H](N)[C@@H](c2cc(F)c(F)cc2F)CC1=O)c1ccccc1 | {
"ESOL (logS)": -7.085853000000002,
"LogP": 3.5508000000000024,
"Molecular Weight": 362.39500000000004,
"QED": 0.8458014473480692
} | C20H21F3N2O | ['[8*]C[C@H]([8*])C', '[10*]N1C[C@H](N)[C@@H]([15*])CC1=O', '[16*]c1cc(F)c(F)cc1F', '[16*]c1ccccc1'] | [['[8*]C[C@H]([8*])C', '[10*]N1C[C@H](N)[C@@H]([15*])CC1=O', ['8', '10']], ['[8*]C[C@H]([8*])C', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1C[C@H](N)[C@@H]([15*])CC1=O', '[16*]c1cc(F)c(F)cc1F', ['15', '16']]] |
Cc1ccc(C(=O)O/N=C(\N)c2ccccn2)cc1 | {
"ESOL (logS)": -4.489129,
"LogP": 1.8673199999999999,
"Molecular Weight": 255.27700000000004,
"QED": 0.3928484428773417
} | C14H13N3O2 | ['[16*]c1ccc(C)cc1', '[1*]C([6*])=O', '[3*]O/N=C(\\N)c1ccccn1'] | [['[1*]C([6*])=O', '[3*]O/N=C(\\N)c1ccccn1', ['1', '3']], ['[1*]C([6*])=O', '[16*]c1ccc(C)cc1', ['6', '16']]] |
Cc1cc(C)c(NCC(=O)NCCc2cccs2)c(C)c1 | {
"ESOL (logS)": -7.9949674,
"LogP": 3.444160000000002,
"Molecular Weight": 302.44300000000004,
"QED": 0.8579457289850937
} | C17H22N2OS | ['[16*]c1c(C)cc(C)cc1C', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[14*]c1cccs1'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1c(C)cc(C)cc1C', ['5', '16']], ['[4*]CC[8*]', '[14*]c1cccs1', ['8', '14']]] |
CNC1=NC(=O)C(Cc2c[nH]c3ccccc23)S1 | {
"ESOL (logS)": -3.8123848,
"LogP": 1.9277999999999993,
"Molecular Weight": 259.334,
"QED": 0.8660963288145801
} | C13H13N3OS | ['[13*]C1SC(NC)=NC1=O', '[8*]C[8*]', '[16*]c1c[nH]c2ccccc12'] | [['[8*]C[8*]', '[13*]C1SC(NC)=NC1=O', ['8', '13']], ['[8*]C[8*]', '[16*]c1c[nH]c2ccccc12', ['8', '16']]] |
COc1cc2c(c(OC)c1)C(C)N(c1ccc(OC)c3c(OC)cc(C)cc13)[C@@H](C)C2 | {
"ESOL (logS)": -9.411266000000005,
"LogP": 5.694820000000006,
"Molecular Weight": 421.53700000000026,
"QED": 0.5288653522029505
} | C26H31NO4 | ['[3*]OC', '[5*]N1C(C)c2c([16*])cc([16*])cc2C[C@@H]1C', '[3*]OC', '[16*]c1ccc([16*])c2c([16*])cc(C)cc12', '[3*]OC', '[3*]OC'] | [['[3*]OC', '[5*]N1C(C)c2c([16*])cc([16*])cc2C[C@@H]1C', ['3', '16']], ['[3*]OC', '[5*]N1C(C)c2c([16*])cc([16*])cc2C[C@@H]1C', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c2c([16*])cc(C)cc12', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c2c([16*])cc(C)cc12', ['3', '16']], ['[5*]N1C(C)c2c([16*])cc([16*])cc2C[C@@H]1C', '[1... |
CCOCCOc1ccc(OC[C@@H](O)CNCCc2ccc(OC)c(OC)c2)cc1 | {
"ESOL (logS)": -14.6424046,
"LogP": 2.6911000000000005,
"Molecular Weight": 419.51800000000014,
"QED": 0.4298677313108826
} | C23H33NO6 | ['[4*]CC', '[3*]O[3*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N[5*]', '[4*]CC[8*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16... |
CC(C)[C@@H](CO)NC(=O)[C@H]1CCCCN1S(C)(=O)=O | {
"ESOL (logS)": -4.9150542,
"LogP": -0.06639999999999957,
"Molecular Weight": 292.401,
"QED": 0.7426573153924885
} | C12H24N2O4S | ['[4*][C@H](CO)C(C)C', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC[C@@H]1[13*]', '[12*]S(C)(=O)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*][C@H](CO)C(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N1CCCC[C@@H]1[13*]', '[12*]S(C)(=O)=O', ['5', '12']], ['[1*]C([6*])=O', '[5*]N1CCCC[C@@H]1[13*]', ['6', '13']]] |
COc1ccc(OP(=O)(Oc2ccc(OC)cc2)C2CCCN2C(=O)C2CCCN2)cc1 | {
"ESOL (logS)": -10.641671400000003,
"LogP": 4.055200000000002,
"Molecular Weight": 460.46700000000027,
"QED": 0.5949039570933538
} | C23H29N2O6P | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[3*]OP(=O)(O[3*])C1CCCN1[5*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[1*]C([6*])=O', '[13*]C1CCCN1'] | [['[1*]C([6*])=O', '[3*]OP(=O)(O[3*])C1CCCN1[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OP(=O)(O[3*])C1CCCN1[5*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OP(=O)(O[3*])C1CCCN1[5*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[1*]C([6*])=O'... |
NC(=O)CCC1CCCN(c2cncc(Br)c2)C1 | {
"ESOL (logS)": -5.9370882,
"LogP": 2.3259999999999996,
"Molecular Weight": 312.211,
"QED": 0.9280574305945404
} | C13H18BrN3O | ['[8*]CCC(N)=O', '[5*]N1CCCC([15*])C1', '[16*]c1cncc(Br)c1'] | [['[5*]N1CCCC([15*])C1', '[16*]c1cncc(Br)c1', ['5', '16']], ['[8*]CCC(N)=O', '[5*]N1CCCC([15*])C1', ['8', '15']]] |
Cn1cc(/C=C/C(=O)c2ccc(Cl)cc2Cl)cc1/C=C/C(=O)NO | {
"ESOL (logS)": -7.768697200000002,
"LogP": 3.7466000000000026,
"Molecular Weight": 365.21600000000007,
"QED": 0.3669851345875515
} | C17H14Cl2N2O3 | ['[7*]=Cc1cc(C=[7*])n(C)c1', '[6*]C(=O)C=[7*]', '[16*]c1ccc(Cl)cc1Cl', '[7*]=CC(=O)NO'] | [['[6*]C(=O)C=[7*]', '[16*]c1ccc(Cl)cc1Cl', ['6', '16']], ['[7*]=Cc1cc(C=[7*])n(C)c1', '[6*]C(=O)C=[7*]', ['7', '7']], ['[7*]=Cc1cc(C=[7*])n(C)c1', '[7*]=CC(=O)NO', ['7', '7']]] |
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