69942765 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 17 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 11 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38 39 39 39 40 40 40 40 41 41 41 43 44 45 45 45 46 46 46 47 47 47 49 49 50 51 51 52 53 53 54 54 55 55 56 56 57 13 99 44 51 42 130 42 43 48 133 48 44 49 50 50 52 12 13 58 59 14 60 61 16 62 15 63 64 17 65 66 18 67 68 19 69 70 20 71 72 21 73 74 23 75 76 22 77 78 31 79 80 32 81 82 25 26 83 84 27 85 86 28 87 88 29 89 90 30 91 92 33 93 94 34 95 96 36 97 98 38 100 101 35 102 103 37 104 105 39 106 107 42 108 109 41 110 111 112 113 114 48 115 116 43 45 46 47 117 118 119 44 120 121 122 123 124 125 126 127 128 129 52 131 132 53 54 134 55 135 56 136 57 137 57 138 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 13 2 11 16 62 3 1 44 3 9 43 120 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 7.0321 5.7331 7.0321 16.1254 15.2594 8.7642 2.269 3.135 7.8982 8.3982 6.5991 7.4651 5.7331 8.3312 9.1972 4.8671 10.0632 4.001 10.9292 3.135 11.7953 12.6613 2.269 9.1972 8.3312 10.0632 7.4651 10.9292 6.5991 11.7953 13.5273 1.403 5.7331 12.6613 4.8671 14.3933 13.5273 0.5369 4.001 9.6302 14.3933 15.2594 8.7642 7.8982 10.4962 10.1302 9.1302 3.135 7.0891 8.7072 7.0321 7.3982 7.8982 6.1661 7.8982 6.1661 7.0321 6.9976 6.2006 7.0666 7.8637 6.27 8.7297 7.9326 8.7987 9.5957 5.2656 4.4685 10.4617 9.6647 3.6025 4.3996 10.5307 11.3278 3.5335 2.7365 12.1938 11.3967 12.2628 13.0598 1.8705 2.6675 9.5957 8.7987 7.9326 8.7297 9.6647 10.4617 7.8637 7.0666 11.3278 10.5307 6.2006 6.9976 11.3967 12.1938 13.9258 13.1288 5.1962 1.8015 1.0044 6.1316 5.3346 13.0598 12.2628 4.4685 5.2656 13.9948 14.7919 13.1288 13.9258 0.2269 0 0.8469 4.3996 3.6025 14.7033 14.9303 14.0833 7.8982 10.8062 11.0332 10.1862 9.5933 10.4402 10.6671 9.6671 8.8202 8.5933 16.6623 6.4995 9.2968 1.732 7.0337 8.4351 5.6292 8.4351 5.6292 0 9.8504 4 10.8504 12.3504 3 15.8504 14.3504 5.5 7.0388 11.3504 10.8504 10.8504 11.3504 10.8504 11.3504 11.3504 10.8504 10.8504 11.3504 11.3504 10.8504 10.8504 15.8504 15.3504 15.3504 15.8504 15.8504 15.3504 15.3504 11.3504 11.3504 15.8504 15.8504 15.3504 10.8504 15.3504 10.8504 15.8504 4.5 15.8504 11.3504 4 4.5 5 3.634 5.366 15.3504 6.0878 6.0878 3 7.0388 2.5 2.5 1.5 1.5 1 11.8254 11.8254 10.3755 10.3755 10.5404 11.8254 11.8254 10.3755 10.3755 11.8254 11.8254 11.8254 11.8254 10.3755 10.3755 10.3755 10.3755 11.8254 11.8254 11.8254 11.8254 10.3755 10.3755 10.3755 10.3755 16.3254 16.3254 14.8755 14.8755 14.8755 14.8755 16.3254 16.3254 16.3254 16.3254 14.8755 14.8755 14.8755 14.8755 11.8254 11.8254 9.5404 11.8254 11.8254 16.3254 16.3254 16.3254 16.3254 14.8755 14.8755 10.3755 10.3755 14.8755 14.8755 11.3874 10.5404 10.3135 16.3254 16.3254 15.3135 16.1604 16.3874 3.88 4.4631 5.31 5.5369 3.324 3.097 3.944 5.676 5.903 5.056 11.1604 5.8962 5.8962 15.5404 7.5404 2.81 2.81 1.19 1.19 8 8 8 8 3 3 8 8 8 8 8 8 8 9 9 10 10 13 44 49 51 51 53 54 55 56 49 50 50 52 2 43 52 53 54 55 56 57 57 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 719 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 33 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F380004000000000000000000000000016000000030000000000000000001C000001E02000800000E16E192263F9E970C1600A800B0F76C0202882D3137A009C801DE3A888C7E3285BB3E9E7820ACC01388A82788C8A08900200000000000000040000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one;12-hydroxyoctadecanoic acid;tetradecanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chlorophenoxy)-1-(1-imidazolyl)-3,3-dimethyl-2-butanone;12-hydroxyoctadecanoic acid;tetradecanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one;12-hydroxyoctadecanoic acid;tetradecanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one;12-hydroxyoctadecanoic acid;tetradecanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one;12-oxidanyloctadecanoic acid;tetradecanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-one;12-hydroxystearic acid;myristic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H36O3.C15H17ClN2O2.C14H28O2/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12;1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h17,19H,2-16H2,1H3,(H,20,21);4-10,14H,1-3H3;2-13H2,1H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KKOKNOQHGLGZOC-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 820.5732306 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C47H81ClN2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 821.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCC(=O)O.CCCCCCC(CCCCCCCCCCC(=O)O)O.CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCCCCCC(=O)O.CCCCCCC(CCCCCCCCCCC(=O)O)O.CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 139 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 820.5732306 57 2 0 2 0 0 0 0 3 -1