smiles stringlengths 1 2.03k | properties dict | formula stringlengths 1 25 | fragments stringlengths 5 3.4k | connections stringlengths 2 42k |
|---|---|---|---|---|
Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(C)Cc2ccc(C(N)=O)cc2)c1C | {
"ESOL (logS)": -7.566697600000001,
"LogP": 2.13124,
"Molecular Weight": 377.42200000000014,
"QED": 0.6099070779698894
} | C17H19N3O5S | ['[12*]S(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C', '[5*]N([5*])C', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[6*]C(N)=O'] | [['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[5*]N([5*])C', '[12*]S(=O)(=O)c1cc([N+](=O)[O-])cc(C)c1C', ['5', '12']], ['[6*]C(N)=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COc1cc2ccccc2cc1C(=O)NCCCN1CCOCC1 | {
"ESOL (logS)": -7.435469400000001,
"LogP": 2.3005000000000004,
"Molecular Weight": 328.41200000000015,
"QED": 0.8268995633585868
} | C19H24N2O3 | ['[3*]OC', '[16*]c1cc2ccccc2cc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cc2ccccc2cc1[16*]', ['3', '16']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cc2ccccc2cc1[16*]', ['6', '16']]] |
Cc1cccc(N/C([S-])=[NH+]\CCC(C)C)c1 | {
"ESOL (logS)": -4.972588399999999,
"LogP": 1.4365199999999996,
"Molecular Weight": 236.384,
"QED": 0.4698651926380503
} | C13H20N2S | ['[16*]c1cccc(C)c1', '[5*]N/C([S-])=[NH+]\\CCC(C)C'] | [['[5*]N/C([S-])=[NH+]\\CCC(C)C', '[16*]c1cccc(C)c1', ['5', '16']]] |
O=C(Nc1cc(F)cc(Cl)c1)c1scnc1C1CC1 | {
"ESOL (logS)": -6.197013800000001,
"LogP": 4.0653000000000015,
"Molecular Weight": 296.7540000000001,
"QED": 0.9276078912534395
} | C13H10ClFN2OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cc(F)cc(Cl)c1', '[14*]c1ncsc1[14*]', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cc(F)cc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncsc1[14*]', ['6', '14']], ['[14*]c1ncsc1[14*]', '[15*]C1CC1', ['14', '15']]] |
COc1ccc(-c2ccc(C3C4C=CCCC4(C)C(=O)N3Cc3ccccc3)c(F)c2)cc1OC | {
"ESOL (logS)": -11.142263400000004,
"LogP": 6.565900000000006,
"Molecular Weight": 471.5720000000002,
"QED": 0.38200651052052936
} | C30H30FNO3 | ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', '[16*]c1ccc([16*])c(F)c1', '[10*]N1C(=O)C2(C)CCC=CC2C1[13*]', '[8*]C[8*]', '[16*]c1ccccc1', '[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*]', '[10*]N1C(=O)C2(C)CCC=CC2C1[13*]', ['8', '10']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[10*]N1C(=O)C2(C)CCC=CC2C1[13*]', '[16*]c1ccc([16*])c(F)c1', ['13', '16']], ['[16*]c1ccc([16*])c(... |
N#Cc1ccc(OCc2ccc(C(=O)N3CCCC3C(N)=O)o2)cc1 | {
"ESOL (logS)": -6.394689600000001,
"LogP": 1.8201800000000001,
"Molecular Weight": 339.35100000000006,
"QED": 0.8932811639735322
} | C18H17N3O4 | ['[16*]c1ccc(C#N)cc1', '[3*]O[3*]', '[4*]C[8*]', '[14*]c1ccc([14*])o1', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[6*]C(N)=O'] | [['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1', ['3', '16']], ['[6*]C(N)=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])o1', ['6', '14']], ['[4*]C[8*]', '[14*]c1ccc([14*])o1', ['8', '14']]] |
c1ccc(Cn2ccnc2SCc2nnc(-c3ccco3)o2)nc1 | {
"ESOL (logS)": -7.911027000000001,
"LogP": 3.261700000000001,
"Molecular Weight": 339.38000000000005,
"QED": 0.49853868976454946
} | C16H13N5O2S | ['[14*]c1ccccn1', '[8*]C[8*]', '[9*]n1ccnc1[14*]', '[11*]S[11*]', '[4*]C[8*]', '[14*]c1nnc([14*])o1', '[14*]c1ccco1'] | [['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]C[8*]', '[14*]c1ccccn1', ['8', '14']], ['[4*]C[8*]', '[14*]c1nnc([14*])o1', ['8', '14']], ['[11*]S[11*]', '[9*]n1ccnc1[14*]', ['11', '14']], ['[14*]c1nnc([14*])o1', '[14*]c1ccco1', ['14', '14']]] |
Cc1noc(C)c1C(=O)Nc1cccc(F)c1F | {
"ESOL (logS)": -4.3975862,
"LogP": 2.8219400000000006,
"Molecular Weight": 252.21999999999997,
"QED": 0.8936311398561233
} | C12H10F2N2O2 | ['[16*]c1c(C)noc1C', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1cccc(F)c1F'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(F)c1F', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1c(C)noc1C', ['6', '16']]] |
CN(C(=O)C1CC(=O)N(C2CCCC2)C1)C1CC1 | {
"ESOL (logS)": -4.361049399999999,
"LogP": 1.3982999999999994,
"Molecular Weight": 250.34199999999993,
"QED": 0.7593715192982066
} | C14H22N2O2 | ['[5*]N([5*])C', '[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', '[15*]C1CCCC1', '[15*]C1CC1'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N([5*])C', '[15*]C1CC1', ['5', '15']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[15*]C1CCCC1', ['10', '15']]] |
O=C(N[C@H]1C(O)O[C@H](CNS(=O)(=O)c2cccc(Cl)c2Cl)[C@@H](O)[C@@H]1O)c1ccc(Cl)s1 | {
"ESOL (logS)": -7.4905486,
"LogP": 1.2242000000000002,
"Molecular Weight": 531.8230000000001,
"QED": 0.37679066333128675
} | C17H17Cl3N2O7S2 | ['[1*]C([6*])=O', '[5*]N[5*]', '[13*][C@H]1OC(O)[C@H]([15*])[C@@H](O)[C@@H]1O', '[4*]C[8*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Cl)c1Cl', '[14*]c1ccc(Cl)s1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc(Cl)c1Cl', ['5', '12']], ['[5*]N[5*]', '[13*][C@H]1OC(O)[C@H]([15*])[C@@H](O)[C@@H]1O', ['5', '15']], ['[1*]C([6*])=O', '[14*]c1ccc(Cl)s1', ['6', '14']], ['[4*]C[8*]', '[13*][C@H]1OC(O)[C@H]([15*])[C@... |
C[C@H](COC(=O)NC(C)(C)C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1 | {
"ESOL (logS)": -10.486756200000004,
"LogP": 4.594200000000005,
"Molecular Weight": 489.42100000000016,
"QED": 0.593156883209434
} | C21H26Cl2N2O5S | ['[4*]C[C@H]([4*])C', '[3*]O[3*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C(C)(C)C', '[5*]N([5*])[5*]', '[16*]c1ccc(Cl)cc1[16*]', '[8*]CO', '[12*]S(=O)(=O)c1ccc(Cl)cc1'] | [['[1*]C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[C@H]([4*])C', ['3', '4']], ['[4*]C[C@H]([4*])C', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C(C)(C)C', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])[5*]', '[12*]S(=O)(=O)c1ccc(Cl)cc1', ['5', '12']], ['[5*]N([5*])[5*]', '[... |
Fc1cnc(Cl)c(CN2CCN(c3nc4ccccc4nc3NC3CC3)CC2)c1 | {
"ESOL (logS)": -7.977674000000003,
"LogP": 3.7138000000000018,
"Molecular Weight": 412.9000000000002,
"QED": 0.6445116832464989
} | C21H22ClFN6 | ['[16*]c1cc(F)cnc1Cl', '[4*]C[8*]', '[5*]N1CCN([5*])CC1', '[14*]c1nc2ccccc2nc1[14*]', '[5*]N[5*]', '[15*]C1CC1'] | [['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1nc2ccccc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc2ccccc2nc1[14*]', ['5', '14']], ['[5*]N[5*]', '[15*]C1CC1', ['5', '15']], ['[4*]C[8*]', '[16*]c1cc(F)cnc1Cl', ['8', '16']]] |
CCOC(=O)N=S(C)(=O)Cc1cccc(Nc2ncc(F)c(-c3ccc(F)cc3OC)n2)c1 | {
"ESOL (logS)": -10.551160000000003,
"LogP": 4.928300000000005,
"Molecular Weight": 476.50500000000017,
"QED": 0.5158112309630237
} | C22H22F2N4O4S | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)N=S(C)(=O)C[8*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', '[16*]c1ccc(F)cc1[16*]', '[3*]OC'] | [['[1*]C(=O)N=S(C)(=O)C[8*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]OC', '[16*]c1ccc(F)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[14*]c1ncc(F)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)N=S(C)(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[... |
CCOC(=O)c1nnn(-c2ccc(F)cc2)c1N | {
"ESOL (logS)": -3.8835835999999997,
"LogP": 1.1653,
"Molecular Weight": 250.233,
"QED": 0.8264309784112156
} | C11H11FN4O2 | ['[4*]CC', '[3*]O[3*]', '[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', '[16*]c1ccc(F)cc1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C([6*])=O', '[9*]n1nnc([14*])c1N', ['6', '14']], ['[9*]n1nnc([14*])c1N', '[16*]c1ccc(F)cc1', ['9', '16']]] |
CCC(Nc1ccccc1)C(=O)NCc1ccncc1 | {
"ESOL (logS)": -7.2507126,
"LogP": 2.5885000000000007,
"Molecular Weight": 269.34799999999996,
"QED": 0.8471855850762595
} | C16H19N3O | ['[1*]C(=O)C([4*])CC', '[5*]N[5*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])CC', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[4*]C[8*]', '[16*]c1ccncc1', ['8', '16']]] |
C#CCNCCOc1ccc2cc(C(=O)OC)c(=O)oc2c1 | {
"ESOL (logS)": -6.4302036000000005,
"LogP": 1.1812,
"Molecular Weight": 301.29800000000006,
"QED": 0.3735280510017954
} | C16H15NO5 | ['[4*]CC#C', '[5*]N[5*]', '[4*]CC[4*]', '[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1', '[1*]C([6*])=O', '[3*]OC'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc2cc([16*])c(=O)oc2c1', ['3', '16']], ['[4*]CC#C', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc2cc([16*])c(=O)oc2c1', ['6', '16']]] |
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cs3)cn2C)cc1C(=O)NCCN1CCOCC1 | {
"ESOL (logS)": -12.7645546,
"LogP": 3.792200000000002,
"Molecular Weight": 654.7529999999997,
"QED": 0.17892002694284506
} | C33H34N8O5S | ['[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cn1C', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])cs1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc2ccccc2cn1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC[4*]', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N[5*]', '[14*]c1cc([16*])cn1C', ['5', '16']], ['[5*]... |
O=C(Oc1ccc2cn[nH]c2c1)C1(c2cccc(F)c2)CC1 | {
"ESOL (logS)": -5.736762200000001,
"LogP": 3.3392000000000017,
"Molecular Weight": 296.30100000000004,
"QED": 0.5955017740072284
} | C17H13FN2O2 | ['[1*]C([6*])=O', '[3*]O[3*]', '[16*]c1ccc2cn[nH]c2c1', '[15*]C1([15*])CC1', '[16*]c1cccc(F)c1'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc2cn[nH]c2c1', ['3', '16']], ['[1*]C([6*])=O', '[15*]C1([15*])CC1', ['6', '15']], ['[15*]C1([15*])CC1', '[16*]c1cccc(F)c1', ['15', '16']]] |
CC(C)=CCC[C@@H](C)CC(=O)Oc1cc(C(C)C)ccc1C | {
"ESOL (logS)": -10.414984200000003,
"LogP": 5.796420000000006,
"Molecular Weight": 302.458,
"QED": 0.36146323263251096
} | C20H30O2 | ['[7*]=C(C)C', '[1*]C(=O)C[C@H](C)CCC=[7*]', '[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', '[8*]C(C)C'] | [['[1*]C(=O)C[C@H](C)CCC=[7*]', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[16*]c1ccc(C)c([16*])c1', ['3', '16']], ['[7*]=C(C)C', '[1*]C(=O)C[C@H](C)CCC=[7*]', ['7', '7']], ['[8*]C(C)C', '[16*]c1ccc(C)c([16*])c1', ['8', '16']]] |
N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1 | {
"ESOL (logS)": -7.208524800000001,
"LogP": 2.54788,
"Molecular Weight": 460.5420000000003,
"QED": 0.5249174747282044
} | C24H28N8O2 | ['[8*]CC#N', '[5*]N1CCC([15*])CC1', '[14*]c1nc([14*])c2c(=O)[nH]ncc2n1', '[5*]N[5*]', '[16*]c1ccc([16*])cc1', '[5*]N1CCC(O)CC1'] | [['[5*]N1CCC([15*])CC1', '[14*]c1nc([14*])c2c(=O)[nH]ncc2n1', ['5', '14']], ['[5*]N[5*]', '[14*]c1nc([14*])c2c(=O)[nH]ncc2n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N1CCC(O)CC1', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[8*]CC#N', '[5*]N1CCC([15*])CC1', ['8', '15']]] |
Cc1nc(OCCNS(=O)(=O)C2CC2)cc(N2CCCC2)n1 | {
"ESOL (logS)": -7.114683,
"LogP": 0.8458199999999996,
"Molecular Weight": 326.42200000000014,
"QED": 0.7477872149188819
} | C14H22N4O3S | ['[14*]c1cc([14*])nc(C)n1', '[3*]O[3*]', '[4*]CC[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', '[5*]N1CCCC1'] | [['[3*]O[3*]', '[4*]CC[4*]', ['3', '4']], ['[3*]O[3*]', '[14*]c1cc([14*])nc(C)n1', ['3', '14']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)C1CC1', ['5', '12']], ['[5*]N1CCCC1', '[14*]c1cc([14*])nc(C)n1', ['5', '14']]] |
CC(N)Cc1ccc(-c2ccccc2)cc1 | {
"ESOL (logS)": -5.281388600000001,
"LogP": 3.2433000000000023,
"Molecular Weight": 211.30800000000002,
"QED": 0.8283002375584573
} | C15H17N | ['[8*]CC(C)N', '[16*]c1ccc([16*])cc1', '[16*]c1ccccc1'] | [['[8*]CC(C)N', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[16*]c1ccc([16*])cc1', '[16*]c1ccccc1', ['16', '16']]] |
O=c1nc(Nc2ccccc2Oc2ccccc2)cn[nH]1 | {
"ESOL (logS)": -5.7772834,
"LogP": 2.7008,
"Molecular Weight": 280.287,
"QED": 0.7677115933553814
} | C15H12N4O2 | ['[14*]c1cn[nH]c(=O)n1', '[5*]N[5*]', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1cn[nH]c(=O)n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']]] |
CC(C)c1cccc(C[NH+](C)[C@H](C)c2ccncc2)n1 | {
"ESOL (logS)": -6.515297,
"LogP": 2.3759000000000006,
"Molecular Weight": 270.4,
"QED": 0.9038862610906357
} | C17H24N3+ | ['[8*]C(C)C', '[14*]c1cccc([14*])n1', '[4*]C[8*]', '[5*][NH+]([5*])C', '[4*][C@@H]([8*])C', '[16*]c1ccncc1'] | [['[4*]C[8*]', '[5*][NH+]([5*])C', ['4', '5']], ['[4*][C@@H]([8*])C', '[5*][NH+]([5*])C', ['4', '5']], ['[8*]C(C)C', '[14*]c1cccc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cccc([14*])n1', ['8', '14']], ['[4*][C@@H]([8*])C', '[16*]c1ccncc1', ['8', '16']]] |
Cc1c(CNC(=O)C2CCCN2C(=O)c2ccccc2O)cnn1C | {
"ESOL (logS)": -5.314599399999999,
"LogP": 1.3551199999999997,
"Molecular Weight": 342.399,
"QED": 0.8780570971483419
} | C18H22N4O3 | ['[16*]c1cnn(C)c1C', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([6*])=O', '[5*]N1CCCC1[13*]', '[1*]C([6*])=O', '[16*]c1ccccc1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCCC1[13*]', ['6', '13']], ['[1*]C([6*])=O', '[16*]c1ccccc1O', ['6', '16']], ['[4*]C[8*]', '[16*]c1cnn(C)c1C', ['8', '16']]] |
C#Cc1cccc(NC(=O)c2cc(C(C)C)nc3onc(C)c23)c1 | {
"ESOL (logS)": -6.159635400000001,
"LogP": 3.8882200000000022,
"Molecular Weight": 319.36400000000003,
"QED": 0.7437155535638532
} | C19H17N3O2 | ['[16*]c1cccc(C#C)c1', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)noc2n1', '[8*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1cccc(C#C)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([16*])c2c(C)noc2n1', ['6', '16']], ['[8*]C(C)C', '[14*]c1cc([16*])c2c(C)noc2n1', ['8', '14']]] |
CCCS(=O)(=O)OCCCNCCCOS(=O)(=O)CCC.Cl | {
"ESOL (logS)": -12.853256799999999,
"LogP": 1.2907999999999997,
"Molecular Weight": 381.944,
"QED": 0.3572249930782734
} | C12H28ClNO6S2 | ['[3*]OS(=O)(=O)CCC', '[4*]CCC[4*]', '[5*]N[5*]', '[4*]CCC[4*]', '[3*]OS(=O)(=O)CCC', 'Cl'] | [['[3*]OS(=O)(=O)CCC', '[4*]CCC[4*]', ['3', '4']], ['[3*]OS(=O)(=O)CCC', '[4*]CCC[4*]', ['3', '4']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CCC[4*]', '[5*]N[5*]', ['4', '5']]] |
CC(C)Cn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c2c3ccccc3n(C)c2c1=O | {
"ESOL (logS)": -8.429399600000004,
"LogP": 4.765000000000004,
"Molecular Weight": 477.0080000000002,
"QED": 0.42623687221612044
} | C27H29ClN4O2 | ['[8*]CC(C)C', '[9*]n1cc([16*])c2c3ccccc3n(C)c2c1=O', '[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[5*]N1CCN([5*])CC1', '[16*]c1cccc(Cl)c1', ['5', '16']], ['[1*]C([6*])=O', '[9*]n1cc([16*])c2c3ccccc3n(C)c2c1=O', ['6', '16']], ['[8*]CC(C)C', '[9*]n1cc([16*])c2c3ccccc3n(C)c2c1=O', ['8', '9']]] |
COC(=O)c1cn2ncnc(Nc3ccc(C)c(O)c3)c2c1C(C)(C)C | {
"ESOL (logS)": -5.913084600000001,
"LogP": 3.5710200000000025,
"Molecular Weight": 354.41000000000014,
"QED": 0.6991370028473983
} | C19H22N4O3 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ncnn2cc([16*])c([16*])c12', '[5*]N[5*]', '[16*]c1ccc(C)c(O)c1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[14*]c1ncnn2cc([16*])c([16*])c12', ['5', '14']], ['[5*]N[5*]', '[16*]c1ccc(C)c(O)c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ncnn2cc([16*])c([16*])c12', ['6', '16']], ['[8*]C(C)(C)C', '[14*]c1ncnn2cc([16*])c([16*])c12', ['8', '16']]] |
CCCCOc1ccc(N2CC(C(=O)NC(C)C)CC2=O)cc1 | {
"ESOL (logS)": -8.458275400000002,
"LogP": 2.743000000000001,
"Molecular Weight": 318.41700000000003,
"QED": 0.7865049595980723
} | C18H26N2O3 | ['[4*]CCCC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[10*]N1CC([15*])CC1=O', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(C)C'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CCCC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]C(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[10*]N1CC([15*])CC1=O', ['6', '15']], ['[10*]N1CC([15*])CC1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cn1c(-c2ccccc2)cnc1NCc1ccc(F)cc1.O=C(O)C(=O)O | {
"ESOL (logS)": -6.460638600000001,
"LogP": 2.9939,
"Molecular Weight": 371.36800000000005,
"QED": 0.609215136486783
} | C19H18FN3O4 | ['[14*]c1cnc([14*])n1C', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc(F)cc1', 'O=C(O)C(=O)O'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cnc([14*])n1C', ['5', '14']], ['[4*]C[8*]', '[16*]c1ccc(F)cc1', ['8', '16']], ['[14*]c1cnc([14*])n1C', '[16*]c1ccccc1', ['14', '16']]] |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(N)=O)cc1 | {
"ESOL (logS)": -8.113003600000003,
"LogP": -0.33089999999999775,
"Molecular Weight": 453.46300000000025,
"QED": 0.28233659161809077
} | C20H23N9O4 | ['[5*]N([5*])C', '[4*]C[8*]', '[14*]c1cnc2nc(N)nc(N)c2n1', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C(CCC(=O)O)C(N)=O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C(CCC(=O)O)C(N)=O', '[5*]N[5*]', ['4', '5']], ['[5*]N([5*])C', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[14*]c1cnc2nc(N)nc(N)c2n1', ['8', '14']]] |
CCOC(=O)C(=Cc1ccccc1)C(=O)OCC | {
"ESOL (logS)": -6.1989296,
"LogP": 2.1962,
"Molecular Weight": 248.27799999999996,
"QED": 0.3467418427108953
} | C14H16O4 | ['[4*]CC', '[3*]O[3*]', '[1*]C(=O)C(=[7*])C([1*])=O', '[7*]=Cc1ccccc1', '[3*]O[3*]', '[4*]CC'] | [['[1*]C(=O)C(=[7*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C(=[7*])C([1*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[1*]C(=O)C(=[7*])C([1*])=O', '[7*]=Cc1ccccc1', ['7', '7']]] |
COC(=O)c1cc(C(=O)Nc2ccc3nn[nH]c3c2)on1 | {
"ESOL (logS)": -3.8672809999999993,
"LogP": 0.9847999999999997,
"Molecular Weight": 287.235,
"QED": 0.6880967103864308
} | C12H9N5O4 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1cc([14*])on1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2nn[nH]c2c1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2nn[nH]c2c1', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']], ['[1*]C([6*])=O', '[14*]c1cc([14*])on1', ['6', '14']]] |
COCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 | {
"ESOL (logS)": -5.9583990000000036,
"LogP": -0.45529999999999693,
"Molecular Weight": 391.4900000000003,
"QED": 0.6159113271287291
} | C16H29N3O6S | ['[3*]OC', '[4*]CC[4*]', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[4*]CC[4*]', ['3', '4']], ['[4*]CC[4*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[15*]C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1', ['6', '15']]] |
NS(=O)(=O)CC1CCN(C(=O)Cc2c(F)cccc2F)CC1 | {
"ESOL (logS)": -5.2483784,
"LogP": 1.0344000000000002,
"Molecular Weight": 332.37200000000007,
"QED": 0.8942605647045884
} | C14H18F2N2O3S | ['[8*]CS(N)(=O)=O', '[5*]N1CCC([15*])CC1', '[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F'] | [['[1*]C(=O)C[8*]', '[5*]N1CCC([15*])CC1', ['1', '5']], ['[8*]CS(N)(=O)=O', '[5*]N1CCC([15*])CC1', ['8', '15']], ['[1*]C(=O)C[8*]', '[16*]c1c(F)cccc1F', ['8', '16']]] |
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(C)(C)CCC1 | {
"ESOL (logS)": -10.771943400000001,
"LogP": 3.9079000000000024,
"Molecular Weight": 549.672,
"QED": 0.2868026317100188
} | C30H39N5O5 | ['[7*]=CC1=C(C)CCCC1(C)C', '[7*]=CC(=[7*])C', '[7*]=CC=[7*]', '[7*]=CC(=[7*])C', '[1*]C(=O)C=[7*]', '[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', '[13*][C@@H]1O[C@H]([13*])C(O)[C@@H]1O', '[8*]CO'] | [['[1*]C(=O)C=[7*]', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[9*]n1cnc2c([14*])ncnc21', ['5', '14']], ['[7*]=CC1=C(C)CCCC1(C)C', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=CC(=[7*])C', ['7', '7']], ['[7*]=CC(=[7*])C', '[1*]C(=O)C=[7*]', ['7', '7']], ['[8*]CO... |
Cc1nc(C)c(CNCCc2nccn2Cc2ccccc2)s1 | {
"ESOL (logS)": -8.750443,
"LogP": 3.337040000000002,
"Molecular Weight": 326.469,
"QED": 0.6772600191736128
} | C18H22N4S | ['[14*]c1sc(C)nc1C', '[4*]C[8*]', '[5*]N[5*]', '[4*]CC[8*]', '[9*]n1ccnc1[14*]', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]C[8*]', '[9*]n1ccnc1[14*]', ['8', '9']], ['[4*]C[8*]', '[14*]c1sc(C)nc1C', ['8', '14']], ['[4*]CC[8*]', '[9*]n1ccnc1[14*]', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
CC(C)c1noc(-c2cc(-c3ccc(F)cc3)n[nH]2)n1 | {
"ESOL (logS)": -5.553350600000001,
"LogP": 3.3892000000000015,
"Molecular Weight": 272.28299999999996,
"QED": 0.7931522921370077
} | C14H13FN4O | ['[8*]C(C)C', '[14*]c1noc([14*])n1', '[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(F)cc1'] | [['[8*]C(C)C', '[14*]c1noc([14*])n1', ['8', '14']], ['[14*]c1noc([14*])n1', '[14*]c1cc([14*])[nH]n1', ['14', '14']], ['[14*]c1cc([14*])[nH]n1', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CCc1nc2n(n1)CCCC2NC(=O)Nc1ccc2c(c1)COC2 | {
"ESOL (logS)": -5.220004600000001,
"LogP": 2.527300000000001,
"Molecular Weight": 327.3880000000002,
"QED": 0.9075253318750276
} | C17H21N5O2 | ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc2c(c1)COC2'] | [['[1*]C([1*])=O', '[5*]NC1CCCn2nc([14*])nc21', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc2c(c1)COC2', ['5', '16']], ['[8*]CC', '[5*]NC1CCCn2nc([14*])nc21', ['8', '14']]] |
O=C(OCC1CCCO1)C1CC1c1ccccc1F | {
"ESOL (logS)": -5.9110172,
"LogP": 2.6514000000000006,
"Molecular Weight": 264.296,
"QED": 0.7842324115684973
} | C15H17FO3 | ['[1*]C([6*])=O', '[3*]O[3*]', '[4*]C[8*]', '[13*]C1CCCO1', '[15*]C1CC1[15*]', '[16*]c1ccccc1F'] | [['[1*]C([6*])=O', '[3*]O[3*]', ['1', '3']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[1*]C([6*])=O', '[15*]C1CC1[15*]', ['6', '15']], ['[4*]C[8*]', '[13*]C1CCCO1', ['8', '13']], ['[15*]C1CC1[15*]', '[16*]c1ccccc1F', ['15', '16']]] |
CCCC(C)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1 | {
"ESOL (logS)": -8.892311000000001,
"LogP": 3.6315000000000017,
"Molecular Weight": 319.43,
"QED": 0.8461319209187014
} | C16H21N3O2S | ['[8*]C(C)CCC', '[14*]c1nnc([14*])s1', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['5', '14']], ['[8*]C(C)CCC', '[14*]c1nnc([14*])s1', ['8', '14']], ['[1*]C(=O)C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
CCc1ccc(C2COCCN2C(=O)NCc2cc(C(C)C)no2)o1 | {
"ESOL (logS)": -7.336968000000002,
"LogP": 3.236500000000002,
"Molecular Weight": 347.4150000000001,
"QED": 0.8979070103244713
} | C18H25N3O4 | ['[8*]CC', '[14*]c1ccc([14*])o1', '[5*]N1CCOCC1[13*]', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cc([14*])on1', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N1CCOCC1[13*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[8*]CC', '[14*]c1ccc([14*])o1', ['8', '14']], ['[4*]C[8*]', '[14*]c1cc([14*])on1', ['8', '14']], ['[8*]C(C)C', '[14*]c1cc([14*])on1', ['8', '14']], ['[5*]N1CCOCC1[13*]', '[14*]c1ccc... |
O=C1N/C(=N\c2nccs2)S/C1=C\c1cccc(Br)c1 | {
"ESOL (logS)": -5.587079000000001,
"LogP": 3.797200000000001,
"Molecular Weight": 366.26500000000004,
"QED": 0.8230334597270741
} | C13H8BrN3OS2 | ['[7*]=C1S/C(=N/c2nccs2)NC1=O', '[7*]=Cc1cccc(Br)c1'] | [['[7*]=C1S/C(=N/c2nccs2)NC1=O', '[7*]=Cc1cccc(Br)c1', ['7', '7']]] |
Cl.c1ccc(CCN2CCC3(CCCc4ccccc43)CC2)cc1 | {
"ESOL (logS)": -7.277171200000003,
"LogP": 5.021000000000004,
"Molecular Weight": 341.92600000000004,
"QED": 0.7571622631623373
} | C22H28ClN | ['Cl', '[16*]c1ccccc1', '[4*]CC[8*]', '[5*]N1CCC2(CCCc3ccccc32)CC1'] | [['[4*]CC[8*]', '[5*]N1CCC2(CCCc3ccccc32)CC1', ['4', '5']], ['[4*]CC[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(CCn1cnnn1)N1CCN(Cc2cccc(F)c2)CC1 | {
"ESOL (logS)": -5.4622282,
"LogP": 0.5467000000000004,
"Molecular Weight": 318.35600000000005,
"QED": 0.8051447129659715
} | C15H19FN6O | ['[1*]C(=O)CC[8*]', '[9*]n1cnnn1', '[5*]N1CCN([5*])CC1', '[4*]C[8*]', '[16*]c1cccc(F)c1'] | [['[1*]C(=O)CC[8*]', '[5*]N1CCN([5*])CC1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[1*]C(=O)CC[8*]', '[9*]n1cnnn1', ['8', '9']], ['[4*]C[8*]', '[16*]c1cccc(F)c1', ['8', '16']]] |
CN(CC1CC1)C(=O)NCc1ccc(-n2cccn2)cc1 | {
"ESOL (logS)": -6.565981600000001,
"LogP": 2.4237,
"Molecular Weight": 284.363,
"QED": 0.9164237235100767
} | C16H20N4O | ['[5*]N([5*])C', '[4*]C[8*]', '[15*]C1CC1', '[1*]C([1*])=O', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[9*]n1cccn1'] | [['[1*]C([1*])=O', '[5*]N([5*])C', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N([5*])C', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[15*]C1CC1', ['8', '15']], ['[4*]C[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[9*]n1cccn1', '[16*]c1ccc([16*])cc1', ['9', '16']... |
CO/C(=N/C(=O)c1cccs1)NCCCN1CCOCC1 | {
"ESOL (logS)": -5.832361400000001,
"LogP": 1.2026,
"Molecular Weight": 311.4070000000001,
"QED": 0.502873916385549
} | C14H21N3O3S | ['[5*]N/C(=N\\C([6*])=O)OC', '[14*]c1cccs1', '[4*]CCC[4*]', '[5*]N1CCOCC1'] | [['[4*]CCC[4*]', '[5*]N/C(=N\\C([6*])=O)OC', ['4', '5']], ['[4*]CCC[4*]', '[5*]N1CCOCC1', ['4', '5']], ['[5*]N/C(=N\\C([6*])=O)OC', '[14*]c1cccs1', ['6', '14']]] |
COc1ccc(CCN=C(S)Nc2cccc(C)c2)cc1 | {
"ESOL (logS)": -7.623380000000003,
"LogP": 3.9440200000000027,
"Molecular Weight": 300.4270000000001,
"QED": 0.49796000227685816
} | C17H20N2OS | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[5*]NC(S)=NCC[8*]', '[16*]c1cccc(C)c1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]NC(S)=NCC[8*]', '[16*]c1cccc(C)c1', ['5', '16']], ['[5*]NC(S)=NCC[8*]', '[16*]c1ccc([16*])cc1', ['8', '16']]] |
COC(=O)c1ccc(Nc2cc(N)ccc2Cl)nn1 | {
"ESOL (logS)": -4.6726458,
"LogP": 2.2424,
"Molecular Weight": 278.699,
"QED": 0.6609116463125501
} | C12H11ClN4O2 | ['[3*]OC', '[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', '[5*]N[5*]', '[16*]c1cc(N)ccc1Cl'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[5*]N[5*]', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cc(N)ccc1Cl', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1ccc([14*])nn1', ['6', '14']]] |
COc1ccc(-n2c(Nc3nc(-c4ccc(Br)cc4)cs3)n[nH]c2=S)cc1 | {
"ESOL (logS)": -9.308265100000003,
"LogP": 5.568090000000002,
"Molecular Weight": 460.38200000000006,
"QED": 0.3815067744818342
} | C18H14BrN5OS2 | ['[3*]OC', '[16*]c1ccc([16*])cc1', '[9*]n1c([14*])n[nH]c1=S', '[5*]N[5*]', '[14*]c1csc([14*])n1', '[16*]c1ccc(Br)cc1'] | [['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[5*]N[5*]', '[9*]n1c([14*])n[nH]c1=S', ['5', '14']], ['[5*]N[5*]', '[14*]c1csc([14*])n1', ['5', '14']], ['[9*]n1c([14*])n[nH]c1=S', '[16*]c1ccc([16*])cc1', ['9', '16']], ['[14*]c1csc([14*])n1', '[16*]c1ccc(Br)cc1', ['14', '16']]] |
CCCC[C@@H](O)/C=C/C=C/C(=O)O | {
"ESOL (logS)": -6.250991999999998,
"LogP": 1.7345,
"Molecular Weight": 184.23499999999996,
"QED": 0.48796929716213
} | C10H16O3 | ['[7*]=C[C@H](O)CCCC', '[7*]=CC=[7*]', '[7*]=CC(=O)O'] | [['[7*]=C[C@H](O)CCCC', '[7*]=CC=[7*]', ['7', '7']], ['[7*]=CC=[7*]', '[7*]=CC(=O)O', ['7', '7']]] |
COCC(C)(O)CNS(=O)(=O)c1ccc2c(c1)OCCO2 | {
"ESOL (logS)": -5.803755600000001,
"LogP": 0.13349999999999995,
"Molecular Weight": 317.3630000000001,
"QED": 0.7746129772889526
} | C13H19NO6S | ['[3*]OC', '[4*]CC(C)(O)C[4*]', '[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2'] | [['[3*]OC', '[4*]CC(C)(O)C[4*]', ['3', '4']], ['[4*]CC(C)(O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc2c(c1)OCCO2', ['5', '12']]] |
Cc1nnsc1C(=O)N1CCOC(C)(C(=O)N2CCOCC2)C1 | {
"ESOL (logS)": -2.9284556000000013,
"LogP": -0.06357999999999908,
"Molecular Weight": 340.40500000000014,
"QED": 0.7496082264303409
} | C14H20N4O4S | ['[14*]c1snnc1C', '[1*]C([6*])=O', '[5*]N1CCOC([13*])(C)C1', '[1*]C([6*])=O', '[5*]N1CCOCC1'] | [['[1*]C([6*])=O', '[5*]N1CCOC([13*])(C)C1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOCC1', ['1', '5']], ['[1*]C([6*])=O', '[5*]N1CCOC([13*])(C)C1', ['6', '13']], ['[1*]C([6*])=O', '[14*]c1snnc1C', ['6', '14']]] |
COc1cc(C#N)ccc1OC(C)c1nc(Cc2ccccc2)no1 | {
"ESOL (logS)": -8.282079,
"LogP": 3.6806800000000024,
"Molecular Weight": 335.363,
"QED": 0.6833025428802518
} | C19H17N3O3 | ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', '[3*]O[3*]', '[4*]C([8*])C', '[14*]c1noc([14*])n1', '[8*]C[8*]', '[16*]c1ccccc1'] | [['[3*]O[3*]', '[4*]C([8*])C', ['3', '4']], ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[3*]O[3*]', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[4*]C([8*])C', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[14*]c1noc([14*])n1', ['8', '14']], ['[8*]C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
Cc1cc(CN2C(=O)C(=O)c3ccccc32)c(C)cc1CN1C(=O)C(=O)c2ccccc21 | {
"ESOL (logS)": -7.537964400000003,
"LogP": 3.7624400000000024,
"Molecular Weight": 424.45600000000024,
"QED": 0.5979325526635114
} | C26H20N2O4 | ['[16*]c1cc(C)c([16*])cc1C', '[8*]CN1C(=O)C(=O)c2ccccc21', '[8*]CN1C(=O)C(=O)c2ccccc21'] | [['[8*]CN1C(=O)C(=O)c2ccccc21', '[16*]c1cc(C)c([16*])cc1C', ['8', '16']], ['[8*]CN1C(=O)C(=O)c2ccccc21', '[16*]c1cc(C)c([16*])cc1C', ['8', '16']]] |
COc1ccc2oc(C)c(C(=O)Nc3ccc4[nH]ncc4c3)c2c1 | {
"ESOL (logS)": -6.099687800000002,
"LogP": 3.878420000000002,
"Molecular Weight": 321.33600000000007,
"QED": 0.5999117922121726
} | C18H15N3O3 | ['[3*]OC', '[16*]c1ccc2oc(C)c([16*])c2c1', '[1*]C([6*])=O', '[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc2oc(C)c([16*])c2c1', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc2[nH]ncc2c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc2oc(C)c([16*])c2c1', ['6', '16']]] |
c1ccc(OC2CCN(c3ccc(-n4ccnc4)nn3)CC2)cc1 | {
"ESOL (logS)": -6.1039438000000015,
"LogP": 2.7101000000000006,
"Molecular Weight": 321.3840000000001,
"QED": 0.7393541217869875
} | C18H19N5O | ['[16*]c1ccccc1', '[3*]O[3*]', '[5*]N1CCC([15*])CC1', '[14*]c1ccc([14*])nn1', '[9*]n1ccnc1'] | [['[3*]O[3*]', '[5*]N1CCC([15*])CC1', ['3', '15']], ['[3*]O[3*]', '[16*]c1ccccc1', ['3', '16']], ['[5*]N1CCC([15*])CC1', '[14*]c1ccc([14*])nn1', ['5', '14']], ['[9*]n1ccnc1', '[14*]c1ccc([14*])nn1', ['9', '14']]] |
OC(Cn1ccnc1-c1ccncc1)c1cccnc1 | {
"ESOL (logS)": -5.3615158,
"LogP": 2.0736999999999997,
"Molecular Weight": 266.30400000000003,
"QED": 0.7848709416641733
} | C15H14N4O | ['[8*]CC([8*])O', '[9*]n1ccnc1[14*]', '[16*]c1ccncc1', '[16*]c1cccnc1'] | [['[8*]CC([8*])O', '[9*]n1ccnc1[14*]', ['8', '9']], ['[8*]CC([8*])O', '[16*]c1cccnc1', ['8', '16']], ['[9*]n1ccnc1[14*]', '[16*]c1ccncc1', ['14', '16']]] |
C=CCCCCCC/C=C\C[C@H](O)[C@H](C)N | {
"ESOL (logS)": -10.3687932,
"LogP": 3.1674000000000007,
"Molecular Weight": 225.376,
"QED": 0.4429381643632901
} | C14H27NO | ['[7*]=CCCCCCCC=C', '[7*]=CC[C@H](O)[C@H](C)N'] | [['[7*]=CCCCCCCC=C', '[7*]=CC[C@H](O)[C@H](C)N', ['7', '7']]] |
CSc1ccc(C=c2sc3nc(-c4ccco4)nn3c2=O)cc1 | {
"ESOL (logS)": -5.4035633999999995,
"LogP": 2.680600000000001,
"Molecular Weight": 341.41700000000003,
"QED": 0.5362807705345528
} | C16H11N3O2S2 | ['[11*]SC', '[14*]c1nc2sc(=Cc3ccc([16*])cc3)c(=O)n2n1', '[14*]c1ccco1'] | [['[11*]SC', '[14*]c1nc2sc(=Cc3ccc([16*])cc3)c(=O)n2n1', ['11', '16']], ['[14*]c1nc2sc(=Cc3ccc([16*])cc3)c(=O)n2n1', '[14*]c1ccco1', ['14', '14']]] |
CC[C@@H](NC(=O)c1cc(C(=O)NCC(C)(C)C)n2c1COCC2)c1ccccc1 | {
"ESOL (logS)": -8.664056800000001,
"LogP": 3.6753000000000027,
"Molecular Weight": 397.5190000000002,
"QED": 0.7810767600016949
} | C23H31N3O3 | ['[4*][C@@H]([8*])CC', '[5*]N[5*]', '[1*]C([6*])=O', '[14*]c1cc([16*])c2n1CCOC2', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)(C)C', '[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*]CC(C)(C)C', '[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@@H]([8*... |
O=S(=O)(Nc1ccccc1)c1ccc(-n2cccn2)cc1 | {
"ESOL (logS)": -6.010054,
"LogP": 2.6731000000000007,
"Molecular Weight": 299.355,
"QED": 0.8052695325758554
} | C15H13N3O2S | ['[12*]S(=O)(=O)c1ccc([16*])cc1', '[5*]N[5*]', '[16*]c1ccccc1', '[9*]n1cccn1'] | [['[5*]N[5*]', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccccc1', ['5', '16']], ['[9*]n1cccn1', '[12*]S(=O)(=O)c1ccc([16*])cc1', ['9', '16']]] |
CCN(Cc1ccc(OC)cc1)C(=O)Nc1ccc(OC)c(OC)c1 | {
"ESOL (logS)": -9.198180200000001,
"LogP": 3.7664000000000026,
"Molecular Weight": 344.4110000000001,
"QED": 0.8305675277236841
} | C19H24N2O4 | ['[4*]CC', '[5*]N([5*])[5*]', '[4*]C[8*]', '[16*]c1ccc([16*])cc1', '[3*]OC', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1ccc([16*])c([16*])c1', '[3*]OC', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N([5*])[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]CC', '[5*]N([5*])[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N(... |
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C(=O)O | {
"ESOL (logS)": -8.278820600000003,
"LogP": -1.871699999999997,
"Molecular Weight": 387.41800000000006,
"QED": 0.21494366714023616
} | C14H21N5O6S | ['[1*]C(=O)CC[C@H](N)C(=O)O', '[5*]N[5*]', '[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', '[4*][C@@H](C[8*])C(=O)O', '[14*]c1cnc[nH]1'] | [['[1*]C(=O)CC[C@H](N)C(=O)O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)[C@@H]([4*])CS', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[5*]N[5*]', ['4', '5']], ['[4*][C@@H](C[8*])C(=O)O', '[14*]c1cnc[nH]1', ['8', '14']]] |
O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1F)N1CCC(O)(c2ccccc2Cl)CC1 | {
"ESOL (logS)": -9.545796200000002,
"LogP": 4.951900000000004,
"Molecular Weight": 540.0160000000001,
"QED": 0.37360863536170963
} | C27H23ClFN3O4S | ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', '[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2cccnc12', '[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1Cl'] | [['[1*]C([6*])=O', '[5*]N1CCC([15*])(O)CC1', ['1', '5']], ['[5*]N[5*]', '[12*]S(=O)(=O)c1cccc2cccnc12', ['5', '12']], ['[5*]N[5*]', '[16*]c1ccc([16*])c(F)c1', ['5', '16']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])c(F)c1', ['6', '16']], ['[5*]N1CCC([15*])(O)CC1', '[16*]c1ccccc1Cl', ['15', '16']]] |
COC(=O)C1CN(Cc2ccc(C(C)(C)C)s2)CCO1 | {
"ESOL (logS)": -5.098226,
"LogP": 2.4194000000000004,
"Molecular Weight": 297.42000000000013,
"QED": 0.8032730162967088
} | C15H23NO3S | ['[3*]OC', '[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', '[4*]C[8*]', '[14*]c1ccc([14*])s1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[4*]C[8*]', '[5*]N1CCOC([13*])C1', ['4', '5']], ['[1*]C([6*])=O', '[5*]N1CCOC([13*])C1', ['6', '13']], ['[4*]C[8*]', '[14*]c1ccc([14*])s1', ['8', '14']], ['[8*]C(C)(C)C', '[14*]c1ccc([14*])s1', ['8', '14']]] |
CC(=O)c1ccccc1NC(=O)C(C)Sc1nncn1C1CC1 | {
"ESOL (logS)": -7.715547600000002,
"LogP": 2.9349000000000016,
"Molecular Weight": 330.41300000000007,
"QED": 0.6507514326364272
} | C16H18N4O2S | ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[11*]S[11*]', '[9*]n1cnnc1[14*]', '[15*]C1CC1'] | [['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[11*]S[11*]', ['4', '11']], ['[5*]N[5*]', '[16*]c1ccccc1[16*]', ['5', '16']], ['[6*]C(C)=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[9*]n1cnnc1[14*]', '[15*]C1CC1', ['9', '15']], ['[11*]S[11*]', '[9*]n1cnnc1[14*]', ['11', '14']]] |
CCCNC(=O)Nc1cccc(NC(=O)C(C)OC)c1 | {
"ESOL (logS)": -6.996553,
"LogP": 2.1914999999999996,
"Molecular Weight": 279.34000000000003,
"QED": 0.7464837150563516
} | C14H21N3O3 | ['[4*]CCC', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[1*]C(=O)C([4*])C', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C([4*])C', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[1*]C(=O)C([4*])C', ['3', '4']], ['[4*]CCC', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16'... |
CNC(=O)NCC(=O)NCC1CCOc2ccccc21 | {
"ESOL (logS)": -4.500085800000001,
"LogP": 0.5979000000000005,
"Molecular Weight": 277.324,
"QED": 0.7536793465664212
} | C14H19N3O3 | ['[5*]NC', '[1*]C([1*])=O', '[5*]N[5*]', '[1*]C(=O)C[4*]', '[5*]N[5*]', '[4*]CC1CCOc2ccccc21'] | [['[1*]C([1*])=O', '[5*]NC', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]CC1CCOc2ccccc21', '[5*]N[5*]', ['4', '5']]] |
COc1ccc(C#N)cc1CSCc1ncn(-c2ccccc2)n1 | {
"ESOL (logS)": -8.225821400000001,
"LogP": 3.580980000000002,
"Molecular Weight": 336.42,
"QED": 0.6882587177781597
} | C18H16N4OS | ['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', '[4*]C[8*]', '[11*]S[11*]', '[4*]C[8*]', '[9*]n1cnc([14*])n1', '[16*]c1ccccc1'] | [['[3*]OC', '[16*]c1ccc(C#N)cc1[16*]', ['3', '16']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[11*]S[11*]', ['4', '11']], ['[4*]C[8*]', '[9*]n1cnc([14*])n1', ['8', '14']], ['[4*]C[8*]', '[16*]c1ccc(C#N)cc1[16*]', ['8', '16']], ['[9*]n1cnc([14*])n1', '[16*]c1ccccc1', ['9', '16']]] |
COC(=O)c1cc(NC(=O)C2CCC2)ccc1F | {
"ESOL (logS)": -4.8348604,
"LogP": 2.3509,
"Molecular Weight": 251.25699999999995,
"QED": 0.838823897618205
} | C13H14FNO3 | ['[3*]OC', '[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', '[5*]N[5*]', '[1*]C([6*])=O', '[15*]C1CCC1'] | [['[1*]C([6*])=O', '[3*]OC', ['1', '3']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc(F)c([16*])c1', ['5', '16']], ['[1*]C([6*])=O', '[15*]C1CCC1', ['6', '15']], ['[1*]C([6*])=O', '[16*]c1ccc(F)c([16*])c1', ['6', '16']]] |
O=C(CCCCCCn1cc(Nc2ncc(Cl)c(N3CCCCC3)n2)cn1)NO | {
"ESOL (logS)": -11.345253600000001,
"LogP": 3.516300000000001,
"Molecular Weight": 421.9330000000003,
"QED": 0.3057065961528076
} | C19H28ClN7O2 | ['[8*]CCCCCCC(=O)NO', '[9*]n1cc([16*])cn1', '[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', '[5*]N1CCCCC1'] | [['[5*]N[5*]', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N1CCCCC1', '[14*]c1ncc(Cl)c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[9*]n1cc([16*])cn1', ['5', '16']], ['[8*]CCCCCCC(=O)NO', '[9*]n1cc([16*])cn1', ['8', '9']]] |
NC(=O)C(NCC(F)(F)F)c1ccc2ccccc2c1 | {
"ESOL (logS)": -5.872446,
"LogP": 2.5181000000000004,
"Molecular Weight": 282.26500000000004,
"QED": 0.9049952955387568
} | C14H13F3N2O | ['[4*]C([8*])C(N)=O', '[5*]N[5*]', '[4*]CC(F)(F)F', '[16*]c1ccc2ccccc2c1'] | [['[4*]C([8*])C(N)=O', '[5*]N[5*]', ['4', '5']], ['[4*]CC(F)(F)F', '[5*]N[5*]', ['4', '5']], ['[4*]C([8*])C(N)=O', '[16*]c1ccc2ccccc2c1', ['8', '16']]] |
CC(C)(C)CC(=O)Nc1sc2c(c1C(N)=O)CCCCC2 | {
"ESOL (logS)": -5.841449400000002,
"LogP": 3.4906000000000024,
"Molecular Weight": 308.4470000000001,
"QED": 0.838941075381726
} | C16H24N2O2S | ['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCCC2', '[6*]C(N)=O'] | [['[1*]C(=O)CC(C)(C)C', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[14*]c1sc2c(c1[16*])CCCCC2', ['5', '14']], ['[6*]C(N)=O', '[14*]c1sc2c(c1[16*])CCCCC2', ['6', '16']]] |
Cc1ccccc1C(C)NC(=O)c1cnc2[nH]nc(C)c2c1 | {
"ESOL (logS)": -5.486435800000001,
"LogP": 3.065740000000001,
"Molecular Weight": 294.35800000000006,
"QED": 0.7795839508552459
} | C17H18N4O | ['[16*]c1ccccc1C', '[4*]C([8*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[16*]c1cnc2[nH]nc(C)c2c1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C([8*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1cnc2[nH]nc(C)c2c1', ['6', '16']], ['[4*]C([8*])C', '[16*]c1ccccc1C', ['8', '16']]] |
O=C1C(=O)N(CN2CCN(c3ccnc4cc(C(F)(F)F)ccc34)CC2)c2ccccc21 | {
"ESOL (logS)": -6.705073000000001,
"LogP": 3.5626000000000024,
"Molecular Weight": 440.4250000000002,
"QED": 0.5833112571362414
} | C23H19F3N4O2 | ['[5*]N1CCN(CN2C(=O)C(=O)c3ccccc32)CC1', '[16*]c1ccc2c([16*])ccnc2c1', '[8*]C(F)(F)F'] | [['[5*]N1CCN(CN2C(=O)C(=O)c3ccccc32)CC1', '[16*]c1ccc2c([16*])ccnc2c1', ['5', '16']], ['[8*]C(F)(F)F', '[16*]c1ccc2c([16*])ccnc2c1', ['8', '16']]] |
COc1ccc(C)cc1NC(=O)C(Cc1ccccc1)n1cnnn1 | {
"ESOL (logS)": -7.4297252,
"LogP": 2.4126200000000004,
"Molecular Weight": 337.383,
"QED": 0.7468208395429847
} | C18H19N5O2 | ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', '[5*]N[5*]', '[1*]C(=O)C([8*])C[8*]', '[16*]c1ccccc1', '[9*]n1cnnn1'] | [['[1*]C(=O)C([8*])C[8*]', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1ccc(C)cc1[16*]', ['3', '16']], ['[5*]N[5*]', '[16*]c1ccc(C)cc1[16*]', ['5', '16']], ['[1*]C(=O)C([8*])C[8*]', '[9*]n1cnnn1', ['8', '9']], ['[1*]C(=O)C([8*])C[8*]', '[16*]c1ccccc1', ['8', '16']]] |
O=C(NCc1cccs1)c1cccc(-n2cccn2)n1 | {
"ESOL (logS)": -5.5899768000000005,
"LogP": 2.2588,
"Molecular Weight": 284.344,
"QED": 0.7991340414523627
} | C14H12N4OS | ['[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1cccs1', '[14*]c1cccc([14*])n1', '[9*]n1cccn1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[14*]c1cccc([14*])n1', ['6', '14']], ['[4*]C[8*]', '[14*]c1cccs1', ['8', '14']], ['[9*]n1cccn1', '[14*]c1cccc([14*])n1', ['9', '14']]] |
O=C(CNC(=O)Cc1ccccc1)NCc1ccccc1F | {
"ESOL (logS)": -7.012568599999999,
"LogP": 1.8007999999999993,
"Molecular Weight": 300.333,
"QED": 0.8544562777383892
} | C17H17FN2O2 | ['[1*]C(=O)C[4*]', '[5*]N[5*]', '[1*]C(=O)C[8*]', '[16*]c1ccccc1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccccc1F'] | [['[1*]C(=O)C[4*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[1*]C(=O)C[4*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)C[8*]', '[16*]c1ccccc1', ['8', '16']], ['[4*]C[8*]', '[16*]c1ccccc1F', ['8', '16']]] |
CC(C)CC(=O)Nn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O | {
"ESOL (logS)": -5.963532000000001,
"LogP": 2.3518,
"Molecular Weight": 345.79,
"QED": 0.7865407261282865
} | C16H16ClN5O2 | ['[9*]n1ncc2c(=O)n(NC(=O)CC(C)C)cnc21', '[16*]c1cccc(Cl)c1'] | [['[9*]n1ncc2c(=O)n(NC(=O)CC(C)C)cnc21', '[16*]c1cccc(Cl)c1', ['9', '16']]] |
O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(c1ccnnc1)N1CCN(Cc2cccnc2)c2ncccc2C1 | {
"ESOL (logS)": -6.974869600000003,
"LogP": 3.195800000000002,
"Molecular Weight": 574.4380000000002,
"QED": 0.4467784114162425
} | C23H20F6N6O5 | ['O=C(O)C(F)(F)F', 'O=C(O)C(F)(F)F', '[1*]C([6*])=O', '[16*]c1ccnnc1', '[5*]N1CCN([5*])c2ncccc2C1', '[4*]C[8*]', '[16*]c1cccnc1'] | [['[1*]C([6*])=O', '[5*]N1CCN([5*])c2ncccc2C1', ['1', '5']], ['[4*]C[8*]', '[5*]N1CCN([5*])c2ncccc2C1', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccnnc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1cccnc1', ['8', '16']]] |
CCCCCCCCCCCCCCc1ccc(NC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 | {
"ESOL (logS)": -22.094540399999993,
"LogP": 10.820999999999993,
"Molecular Weight": 492.79200000000014,
"QED": 0.21176774904023363
} | C33H52N2O | ['[8*]CCCCCCCCCCCCCC', '[16*]c1ccc([16*])cc1', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', '[8*]C(C)C', '[8*]C(C)C'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[5*]N[5*]', '[16*]c1ccc([16*])cc1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1[16*]', ['5', '16']], ['[8*]CCCCCCCCCCCCCC', '[16*]c1ccc([16*])cc1', ['8', '16']], ['[8*]C(C)C', '[16*]c1cccc([16*])c1[16*]', ['8', '16']], ['[8... |
CC(C)(C)c1ccccc1OCC(O)CN1CCN(c2ccccn2)CC1.Cl | {
"ESOL (logS)": -8.519578000000003,
"LogP": 3.3628000000000022,
"Molecular Weight": 405.9700000000001,
"QED": 0.7980298536482482
} | C22H32ClN3O2 | ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', '[3*]O[3*]', '[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', 'Cl'] | [['[3*]O[3*]', '[4*]CC(O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccccc1[16*]', ['3', '16']], ['[4*]CC(O)C[4*]', '[5*]N1CCN([5*])CC1', ['4', '5']], ['[5*]N1CCN([5*])CC1', '[14*]c1ccccn1', ['5', '14']], ['[8*]C(C)(C)C', '[16*]c1ccccc1[16*]', ['8', '16']]] |
Cc1cc(C(=O)N2CCNC(=O)C2)nn1C(C)(C)C | {
"ESOL (logS)": -2.2155074,
"LogP": 0.5185199999999999,
"Molecular Weight": 264.329,
"QED": 0.8037571519090504
} | C13H20N4O2 | ['[9*]n1nc([14*])cc1C', '[1*]C([6*])=O', '[5*]N1CCNC(=O)C1', '[8*]C(C)(C)C'] | [['[1*]C([6*])=O', '[5*]N1CCNC(=O)C1', ['1', '5']], ['[1*]C([6*])=O', '[9*]n1nc([14*])cc1C', ['6', '14']], ['[8*]C(C)(C)C', '[9*]n1nc([14*])cc1C', ['8', '9']]] |
COc1cccc(C(=O)NNC(=O)C2(C(=O)N[C@H]3CC(=O)OC3O)CCC2)c1 | {
"ESOL (logS)": -4.847814000000002,
"LogP": -0.6233999999999986,
"Molecular Weight": 391.3800000000002,
"QED": 0.29742915447762236
} | C18H21N3O7 | ['[3*]OC', '[16*]c1cccc([16*])c1', '[6*]C(=O)NNC([6*])=O', '[15*]C1([15*])CCC1', '[1*]C([6*])=O', '[5*]N[5*]', '[15*][C@H]1CC(=O)OC1O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]OC', '[16*]c1cccc([16*])c1', ['3', '16']], ['[5*]N[5*]', '[15*][C@H]1CC(=O)OC1O', ['5', '15']], ['[6*]C(=O)NNC([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[1*]C([6*])=O', '[15*]C1([15*])CCC1', ['6', '15']], ['[6*]C(=O)NNC([6*])=O', '[16*]c1cccc([16*])c1', ['6', '16... |
CCC(=O)Nc1cccc(NCc2c[nH]nc2-c2ccc(F)cc2)c1 | {
"ESOL (logS)": -8.613125199999999,
"LogP": 4.176400000000002,
"Molecular Weight": 338.386,
"QED": 0.6314497817023272
} | C19H19FN4O | ['[1*]C(=O)CC', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[5*]N[5*]', '[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(F)cc1'] | [['[1*]C(=O)CC', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[4*]C[8*]', '[14*]c1n[nH]cc1[16*]', ['8', '16']], ['[14*]c1n[nH]cc1[16*]', '[16*]c1ccc(F)cc1', ['14', '16']]] |
CC(CNC(=O)c1ccc(/C=C/C(=O)NO)cc1)Oc1no[n+]([O-])c1S(=O)(=O)c1ccccc1 | {
"ESOL (logS)": -9.2762846,
"LogP": 0.8567000000000001,
"Molecular Weight": 488.47800000000024,
"QED": 0.17064920828081068
} | C21H20N4O8S | ['[4*]CC([4*])C', '[5*]N[5*]', '[1*]C([6*])=O', '[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)NO', '[3*]O[3*]', '[14*]c1no[n+]([O-])c1S(=O)(=O)c1ccccc1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC([4*])C', ['3', '4']], ['[3*]O[3*]', '[14*]c1no[n+]([O-])c1S(=O)(=O)c1ccccc1', ['3', '14']], ['[4*]CC([4*])C', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[7*]=Cc1ccc([16*])cc1', ['6', '16']], ['[7*]=Cc1ccc([16*])cc1', '[7*]=CC(=O)NO', ['7', '7']]] |
O=C(c1cnccn1)N1CC2(CCN(c3nccs3)C2)C1 | {
"ESOL (logS)": -3.602453,
"LogP": 1.2855999999999996,
"Molecular Weight": 301.37500000000006,
"QED": 0.8361100619310492
} | C14H15N5OS | ['[1*]C([6*])=O', '[14*]c1cnccn1', '[5*]N1CCC2(C1)CN([5*])C2', '[14*]c1nccs1'] | [['[1*]C([6*])=O', '[5*]N1CCC2(C1)CN([5*])C2', ['1', '5']], ['[5*]N1CCC2(C1)CN([5*])C2', '[14*]c1nccs1', ['5', '14']], ['[1*]C([6*])=O', '[14*]c1cnccn1', ['6', '14']]] |
CCOc1ccc(N2C(=O)C3C(c4ccccc4)=NN(c4ccccc4)C3C2=O)cc1 | {
"ESOL (logS)": -8.197772200000003,
"LogP": 3.8678000000000026,
"Molecular Weight": 411.4610000000001,
"QED": 0.5982632460753
} | C25H21N3O3 | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[10*]N1C(=O)C2C(c3ccccc3)=NN(c3ccccc3)C2C1=O'] | [['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[10*]N1C(=O)C2C(c3ccccc3)=NN(c3ccccc3)C2C1=O', '[16*]c1ccc([16*])cc1', ['10', '16']]] |
Cc1ccc(OCC(=O)OCC(=O)N(C)c2ccccc2)cc1 | {
"ESOL (logS)": -7.5842012,
"LogP": 2.580020000000001,
"Molecular Weight": 313.353,
"QED": 0.7692437125574644
} | C18H19NO4 | ['[16*]c1ccc(C)cc1', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[3*]O[3*]', '[1*]C(=O)C[4*]', '[5*]N([5*])C', '[16*]c1ccccc1'] | [['[1*]C(=O)C[4*]', '[3*]O[3*]', ['1', '3']], ['[1*]C(=O)C[4*]', '[5*]N([5*])C', ['1', '5']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[1*]C(=O)C[4*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc(C)cc1', ['3', '16']], ['[5*]N([5*])C', '[16*]c1ccccc1', ['5', '16']]] |
Cc1ccc2ncc(C(=O)N(C)c3cccnc3N(C)C)n2c1 | {
"ESOL (logS)": -5.1477142,
"LogP": 2.38032,
"Molecular Weight": 309.37300000000005,
"QED": 0.7452220342534319
} | C17H19N5O | ['[14*]c1cnc2ccc(C)cn12', '[1*]C([6*])=O', '[5*]N([5*])C', '[14*]c1ncccc1[16*]', '[5*]N(C)C'] | [['[1*]C([6*])=O', '[5*]N([5*])C', ['1', '5']], ['[5*]N(C)C', '[14*]c1ncccc1[16*]', ['5', '14']], ['[5*]N([5*])C', '[14*]c1ncccc1[16*]', ['5', '16']], ['[1*]C([6*])=O', '[14*]c1cnc2ccc(C)cn12', ['6', '14']]] |
Cl.Cl.O=C(NCC1CCNCC1)c1ccccc1SSc1ccccc1C(=O)NCC1CCNCC1 | {
"ESOL (logS)": -12.400860000000002,
"LogP": 4.788400000000004,
"Molecular Weight": 571.6399999999999,
"QED": 0.3244213287037788
} | C26H36Cl2N4O2S2 | ['Cl', 'Cl', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCNCC1', '[16*]c1ccccc1[16*]', '[11*]SS[11*]', '[16*]c1ccccc1[16*]', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]C[8*]', '[15*]C1CCNCC1'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[1*]C([6*])=O', '[16*]c1ccccc1[16*]', ['6', '16']], ['[4*]C[8*]', '[15*]C1CCNCC1', ['8', '15']]... |
Cc1noc(C)c1COc1ccc(C(=O)NCC(C)O)cc1 | {
"ESOL (logS)": -6.953000399999999,
"LogP": 1.9810400000000001,
"Molecular Weight": 304.346,
"QED": 0.8521819173544821
} | C16H20N2O4 | ['[16*]c1c(C)noc1C', '[4*]C[8*]', '[3*]O[3*]', '[16*]c1ccc([16*])cc1', '[1*]C([6*])=O', '[5*]N[5*]', '[4*]CC(C)O'] | [['[1*]C([6*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]C[8*]', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])cc1', ['3', '16']], ['[4*]CC(C)O', '[5*]N[5*]', ['4', '5']], ['[1*]C([6*])=O', '[16*]c1ccc([16*])cc1', ['6', '16']], ['[4*]C[8*]', '[16*]c1c(C)noc1C', ['8', '16']]] |
O=C(Cc1cccc(C(F)(F)F)c1)Nc1cccc(-c2cn3ccnc3c(NCc3ccncc3)n2)c1 | {
"ESOL (logS)": -11.137642000000003,
"LogP": 5.603400000000005,
"Molecular Weight": 502.50000000000017,
"QED": 0.3025978804401086
} | C27H21F3N6O | ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', '[8*]C(F)(F)F', '[5*]N[5*]', '[16*]c1cccc([16*])c1', '[14*]c1cn2ccnc2c([14*])n1', '[5*]N[5*]', '[4*]C[8*]', '[16*]c1ccncc1'] | [['[1*]C(=O)C[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1cn2ccnc2c([14*])n1', ['5', '14']], ['[5*]N[5*]', '[16*]c1cccc([16*])c1', ['5', '16']], ['[1*]C(=O)C[8*]', '[16*]c1cccc([16*])c1', ['8', '16']], ['[8*]C(F)(F)F', '[16*]c1cccc([16*])c1', ['8', '16']], ['[4*]C[8*]',... |
Cc1sc2[nH]c(CCC(=O)NC(C)CCC(C)C)nc(=O)c2c1C | {
"ESOL (logS)": -8.9801122,
"LogP": 3.474940000000002,
"Molecular Weight": 349.5000000000001,
"QED": 0.803476330529619
} | C18H27N3O2S | ['[14*]c1nc(=O)c2c(C)c(C)sc2[nH]1', '[1*]C(=O)CC[8*]', '[5*]N[5*]', '[4*]C(C)CCC(C)C'] | [['[1*]C(=O)CC[8*]', '[5*]N[5*]', ['1', '5']], ['[4*]C(C)CCC(C)C', '[5*]N[5*]', ['4', '5']], ['[1*]C(=O)CC[8*]', '[14*]c1nc(=O)c2c(C)c(C)sc2[nH]1', ['8', '14']]] |
O=S(=O)(Nc1ccc(F)cc1)N1CCOCC1 | {
"ESOL (logS)": -3.9229959999999995,
"LogP": 0.8146,
"Molecular Weight": 260.28999999999996,
"QED": 0.8748021493978902
} | C10H13FN2O3S | ['[5*]NS(=O)(=O)N1CCOCC1', '[16*]c1ccc(F)cc1'] | [['[5*]NS(=O)(=O)N1CCOCC1', '[16*]c1ccc(F)cc1', ['5', '16']]] |
O=C(c1cccs1)c1nn(-c2ccccc2)c2nc(=O)cc(-c3ccccc3)n12 | {
"ESOL (logS)": -7.227382400000002,
"LogP": 3.8397000000000023,
"Molecular Weight": 398.4470000000001,
"QED": 0.4314774524926295
} | C22H14N4O2S | ['[6*]C([6*])=O', '[14*]c1cccs1', '[9*]n1nc([14*])n2c([14*])cc(=O)nc12', '[16*]c1ccccc1', '[16*]c1ccccc1'] | [['[6*]C([6*])=O', '[14*]c1cccs1', ['6', '14']], ['[6*]C([6*])=O', '[9*]n1nc([14*])n2c([14*])cc(=O)nc12', ['6', '14']], ['[9*]n1nc([14*])n2c([14*])cc(=O)nc12', '[16*]c1ccccc1', ['9', '16']], ['[9*]n1nc([14*])n2c([14*])cc(=O)nc12', '[16*]c1ccccc1', ['14', '16']]] |
CCOc1ccc(CNC(=O)Nc2nnc(C3CC3)s2)cc1OC | {
"ESOL (logS)": -8.633288600000002,
"LogP": 3.1445000000000016,
"Molecular Weight": 348.4280000000001,
"QED": 0.8027350298291158
} | C16H20N4O3S | ['[4*]CC', '[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', '[4*]C[8*]', '[5*]N[5*]', '[1*]C([1*])=O', '[5*]N[5*]', '[14*]c1nnc([14*])s1', '[15*]C1CC1', '[3*]OC'] | [['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[1*]C([1*])=O', '[5*]N[5*]', ['1', '5']], ['[3*]O[3*]', '[4*]CC', ['3', '4']], ['[3*]O[3*]', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[3*]OC', '[16*]c1ccc([16*])c([16*])c1', ['3', '16']], ['[4*]C[8*]', '[5*]N[5*]', ['4', '5']], ['[5*]N[5*]', '[14*]c1nnc([14*])s1', ['... |
CC(C)[N+](C)(C)NCCC(=O)[O-] | {
"ESOL (logS)": -3.799266800000001,
"LogP": -0.8841999999999981,
"Molecular Weight": 174.24399999999997,
"QED": 0.4346234608783
} | C8H18N2O2 | ['CC(C)[N+](C)(C)NCCC(=O)[O-]'] | [] |
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