PC-Compounds ::= { { id { id cid 69942765 }, atoms { aid { 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 }, element { cl, o, o, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 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 }, aid2 { 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 }, order { single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 2, top 11, bottom 16, below 62, parity any, type tetrahedral }, tetrahedral { center 44, above 3, top 9, bottom 43, below 120, parity any, type tetrahedral } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 70321, 10, -4 }, { 57331, 10, -4 }, { 70321, 10, -4 }, { 161254, 10, -4 }, { 152594, 10, -4 }, { 87642, 10, -4 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 78982, 10, -4 }, { 83982, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 83312, 10, -4 }, { 91972, 10, -4 }, { 48671, 10, -4 }, { 100632, 10, -4 }, { 4001, 10, -3 }, { 109292, 10, -4 }, { 3135, 10, -3 }, { 117953, 10, -4 }, { 126613, 10, -4 }, { 2269, 10, -3 }, { 91972, 10, -4 }, { 83312, 10, -4 }, { 100632, 10, -4 }, { 74651, 10, -4 }, { 109292, 10, -4 }, { 65991, 10, -4 }, { 117953, 10, -4 }, { 135273, 10, -4 }, { 1403, 10, -3 }, { 57331, 10, -4 }, { 126613, 10, -4 }, { 48671, 10, -4 }, { 143933, 10, -4 }, { 135273, 10, -4 }, { 5369, 10, -4 }, { 4001, 10, -3 }, { 96302, 10, -4 }, { 143933, 10, -4 }, { 152594, 10, -4 }, { 87642, 10, -4 }, { 78982, 10, -4 }, { 104962, 10, -4 }, { 101302, 10, -4 }, { 91302, 10, -4 }, { 3135, 10, -3 }, { 70891, 10, -4 }, { 87072, 10, -4 }, { 70321, 10, -4 }, { 73982, 10, -4 }, { 78982, 10, -4 }, { 61661, 10, -4 }, { 78982, 10, -4 }, { 61661, 10, -4 }, { 70321, 10, -4 }, { 69976, 10, -4 }, { 62006, 10, -4 }, { 70666, 10, -4 }, { 78637, 10, -4 }, { 627, 10, -2 }, { 87297, 10, -4 }, { 79326, 10, -4 }, { 87987, 10, -4 }, { 95957, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 104617, 10, -4 }, { 96647, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 105307, 10, -4 }, { 113278, 10, -4 }, { 35335, 10, -4 }, { 27365, 10, -4 }, { 121938, 10, -4 }, { 113967, 10, -4 }, { 122628, 10, -4 }, { 130598, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 95957, 10, -4 }, { 87987, 10, -4 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 96647, 10, -4 }, { 104617, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 113278, 10, -4 }, { 105307, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 113967, 10, -4 }, { 121938, 10, -4 }, { 139258, 10, -4 }, { 131288, 10, -4 }, { 51962, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 130598, 10, -4 }, { 122628, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 139948, 10, -4 }, { 147919, 10, -4 }, { 131288, 10, -4 }, { 139258, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 147033, 10, -4 }, { 149303, 10, -4 }, { 140833, 10, -4 }, { 78982, 10, -4 }, { 108062, 10, -4 }, { 110332, 10, -4 }, { 101862, 10, -4 }, { 95933, 10, -4 }, { 104402, 10, -4 }, { 106671, 10, -4 }, { 96671, 10, -4 }, { 88202, 10, -4 }, { 85933, 10, -4 }, { 166623, 10, -4 }, { 64995, 10, -4 }, { 92968, 10, -4 }, { 1732, 10, -3 }, { 70337, 10, -4 }, { 84351, 10, -4 }, { 56292, 10, -4 }, { 84351, 10, -4 }, { 56292, 10, -4 } }, y { { 0, 10, 0 }, { 98504, 10, -4 }, { 4, 10, 0 }, { 108504, 10, -4 }, { 123504, 10, -4 }, { 3, 10, 0 }, { 158504, 10, -4 }, { 143504, 10, -4 }, { 55, 10, -1 }, { 70388, 10, -4 }, { 113504, 10, -4 }, { 108504, 10, -4 }, { 108504, 10, -4 }, { 113504, 10, -4 }, { 108504, 10, -4 }, { 113504, 10, -4 }, { 113504, 10, -4 }, { 108504, 10, -4 }, { 108504, 10, -4 }, { 113504, 10, -4 }, { 113504, 10, -4 }, { 108504, 10, -4 }, { 108504, 10, -4 }, { 158504, 10, -4 }, { 153504, 10, -4 }, { 153504, 10, -4 }, { 158504, 10, -4 }, { 158504, 10, -4 }, { 153504, 10, -4 }, { 153504, 10, -4 }, { 113504, 10, -4 }, { 113504, 10, -4 }, { 158504, 10, -4 }, { 158504, 10, -4 }, { 153504, 10, -4 }, { 108504, 10, -4 }, { 153504, 10, -4 }, { 108504, 10, -4 }, { 158504, 10, -4 }, { 45, 10, -1 }, { 158504, 10, -4 }, { 113504, 10, -4 }, { 4, 10, 0 }, { 45, 10, -1 }, { 5, 10, 0 }, { 3634, 10, -3 }, { 5366, 10, -3 }, { 153504, 10, -4 }, { 60878, 10, -4 }, { 60878, 10, -4 }, { 3, 10, 0 }, { 70388, 10, -4 }, { 25, 10, -1 }, { 25, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 118254, 10, -4 }, { 118254, 10, -4 }, { 103755, 10, -4 }, { 103755, 10, -4 }, { 105404, 10, -4 }, { 118254, 10, -4 }, { 118254, 10, -4 }, { 103755, 10, -4 }, { 103755, 10, -4 }, { 118254, 10, -4 }, { 118254, 10, -4 }, { 118254, 10, -4 }, { 118254, 10, -4 }, { 103755, 10, -4 }, { 103755, 10, -4 }, { 103755, 10, -4 }, { 103755, 10, -4 }, { 118254, 10, -4 }, { 118254, 10, -4 }, { 118254, 10, -4 }, { 118254, 10, -4 }, { 103755, 10, -4 }, { 103755, 10, -4 }, { 103755, 10, -4 }, { 103755, 10, -4 }, { 163254, 10, -4 }, { 163254, 10, -4 }, { 148755, 10, -4 }, { 148755, 10, -4 }, { 148755, 10, -4 }, { 148755, 10, -4 }, { 163254, 10, -4 }, { 163254, 10, -4 }, { 163254, 10, -4 }, { 163254, 10, -4 }, { 148755, 10, -4 }, { 148755, 10, -4 }, { 148755, 10, -4 }, { 148755, 10, -4 }, { 118254, 10, -4 }, { 118254, 10, -4 }, { 95404, 10, -4 }, { 118254, 10, -4 }, { 118254, 10, -4 }, { 163254, 10, -4 }, { 163254, 10, -4 }, { 163254, 10, -4 }, { 163254, 10, -4 }, { 148755, 10, -4 }, { 148755, 10, -4 }, { 103755, 10, -4 }, { 103755, 10, -4 }, { 148755, 10, -4 }, { 148755, 10, -4 }, { 113874, 10, -4 }, { 105404, 10, -4 }, { 103135, 10, -4 }, { 163254, 10, -4 }, { 163254, 10, -4 }, { 153135, 10, -4 }, { 161604, 10, -4 }, { 163874, 10, -4 }, { 388, 10, -2 }, { 44631, 10, -4 }, { 531, 10, -2 }, { 55369, 10, -4 }, { 3324, 10, -3 }, { 3097, 10, -3 }, { 3944, 10, -3 }, { 5676, 10, -3 }, { 5903, 10, -3 }, { 5056, 10, -3 }, { 111604, 10, -4 }, { 58962, 10, -4 }, { 58962, 10, -4 }, { 155404, 10, -4 }, { 75404, 10, -4 }, { 281, 10, -2 }, { 281, 10, -2 }, { 119, 10, -2 }, { 119, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 13, 44, 49, 51, 51, 53, 54, 55, 56 }, aid2 { 49, 50, 50, 52, 2, 43, 52, 53, 54, 55, 56, 57, 57 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 719, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 33 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07F38000400000000000000000000000001600000003000 0000000000000001C000001E02000800000E16E192263F9E970C1600A800B0F76C0202882D3137 A009C801DE3A888C7E3285BB3E9E7820ACC01388A82788C8A08900200000000000000040000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-o ne;12-hydroxyoctadecanoic acid;tetradecanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(4-chlorophenoxy)-1-(1-imidazolyl)-3,3-dimethyl-2-butano ne;12-hydroxyoctadecanoic acid;tetradecanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-on e;12-hydroxyoctadecanoic acid;tetradecanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-on e;12-hydroxyoctadecanoic acid;tetradecanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(4-chloranylphenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan- 2-one;12-oxidanyloctadecanoic acid;tetradecanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethyl-butan-2-o ne;12-hydroxystearic acid;myristic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "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,2 0,21);4-10,14H,1-3H3;2-13H2,1H3,(H,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KKOKNOQHGLGZOC-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "820.5732306" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C47H81ClN2O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "821.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCC(=O)O.CCCCCCC(CCCCCCCCCCC(=O)O)O.CC(C)(C)C(= O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCCCCCCCCCC(=O)O.CCCCCCC(CCCCCCCCCCC(=O)O)O.CC(C)(C)C(= O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 139, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "820.5732306" } }, count { heavy-atom 57, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }