PC-Compounds ::= { { id { id cid 70620628 }, 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 }, element { o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36 }, aid2 { 12, 16, 12, 37, 77, 38, 78, 37, 38, 8, 9, 10, 12, 11, 39, 40, 13, 14, 41, 42, 43, 15, 44, 45, 18, 46, 19, 47, 48, 49, 50, 17, 51, 52, 21, 22, 53, 20, 54, 20, 55, 56, 57, 58, 59, 60, 61, 62, 25, 27, 29, 26, 28, 30, 37, 63, 64, 38, 65, 66, 31, 67, 32, 68, 33, 69, 34, 70, 35, 71, 36, 72, 35, 73, 36, 74, 75, 76 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 10, below 12, 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 }, conformers { { x { { 2486, 10, -3 }, { 754, 10, -3 }, { 9024, 10, -3 }, { 9024, 10, -3 }, { 989, 10, -2 }, { 989, 10, -2 }, { 162, 10, -2 }, { 262, 10, -2 }, { 162, 10, -2 }, { 62, 10, -2 }, { 312, 10, -2 }, { 162, 10, -2 }, { 754, 10, -3 }, { 2486, 10, -3 }, { 412, 10, -2 }, { 2486, 10, -3 }, { 3352, 10, -3 }, { 754, 10, -3 }, { 2486, 10, -3 }, { 162, 10, -2 }, { 3352, 10, -3 }, { 42181, 10, -4 }, { 8158, 10, -3 }, { 8158, 10, -3 }, { 8158, 10, -3 }, { 8158, 10, -3 }, { 7292, 10, -3 }, { 9024, 10, -3 }, { 9024, 10, -3 }, { 7292, 10, -3 }, { 7292, 10, -3 }, { 9024, 10, -3 }, { 9024, 10, -3 }, { 7292, 10, -3 }, { 8158, 10, -3 }, { 8158, 10, -3 }, { 9024, 10, -3 }, { 9024, 10, -3 }, { 25123, 10, -4 }, { 32026, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 32277, 10, -4 }, { 25374, 10, -4 }, { 217, 10, -3 }, { 3023, 10, -3 }, { 412, 10, -2 }, { 474, 10, -2 }, { 412, 10, -2 }, { 2274, 10, -3 }, { 18754, 10, -4 }, { 3352, 10, -3 }, { 217, 10, -3 }, { 3023, 10, -3 }, { 162, 10, -2 }, { 3972, 10, -3 }, { 3352, 10, -3 }, { 2732, 10, -3 }, { 39081, 10, -4 }, { 4755, 10, -3 }, { 45281, 10, -4 }, { 79459, 10, -4 }, { 75474, 10, -4 }, { 79459, 10, -4 }, { 75474, 10, -4 }, { 6755, 10, -3 }, { 95609, 10, -4 }, { 95609, 10, -4 }, { 6755, 10, -3 }, { 6755, 10, -3 }, { 95609, 10, -4 }, { 95609, 10, -4 }, { 6755, 10, -3 }, { 8158, 10, -3 }, { 8158, 10, -3 }, { 95609, 10, -4 }, { 95609, 10, -4 } }, y { { 743, 10, -2 }, { 743, 10, -2 }, { 512, 10, -2 }, { 1255, 10, -2 }, { 362, 10, -2 }, { 1105, 10, -2 }, { 593, 10, -2 }, { 593, 10, -2 }, { 493, 10, -2 }, { 593, 10, -2 }, { 6796, 10, -3 }, { 693, 10, -2 }, { 443, 10, -2 }, { 443, 10, -2 }, { 6796, 10, -3 }, { 843, 10, -2 }, { 893, 10, -2 }, { 343, 10, -2 }, { 343, 10, -2 }, { 293, 10, -2 }, { 993, 10, -2 }, { 843, 10, -2 }, { 262, 10, -2 }, { 1005, 10, -2 }, { 362, 10, -2 }, { 1105, 10, -2 }, { 212, 10, -2 }, { 955, 10, -2 }, { 212, 10, -2 }, { 955, 10, -2 }, { 112, 10, -2 }, { 855, 10, -2 }, { 112, 10, -2 }, { 855, 10, -2 }, { 62, 10, -2 }, { 805, 10, -2 }, { 412, 10, -2 }, { 1155, 10, -2 }, { 53194, 10, -4 }, { 5718, 10, -3 }, { 655, 10, -2 }, { 593, 10, -2 }, { 531, 10, -2 }, { 74066, 10, -4 }, { 70081, 10, -4 }, { 474, 10, -2 }, { 474, 10, -2 }, { 6176, 10, -3 }, { 6796, 10, -3 }, { 7416, 10, -3 }, { 90126, 10, -4 }, { 83223, 10, -4 }, { 831, 10, -2 }, { 312, 10, -2 }, { 312, 10, -2 }, { 231, 10, -2 }, { 993, 10, -2 }, { 1055, 10, -2 }, { 993, 10, -2 }, { 78931, 10, -4 }, { 812, 10, -2 }, { 89669, 10, -4 }, { 42026, 10, -4 }, { 35123, 10, -4 }, { 116326, 10, -4 }, { 109423, 10, -4 }, { 243, 10, -2 }, { 986, 10, -2 }, { 243, 10, -2 }, { 986, 10, -2 }, { 81, 10, -2 }, { 824, 10, -2 }, { 81, 10, -2 }, { 824, 10, -2 }, { 0, 10, 0 }, { 743, 10, -2 }, { 543, 10, -2 }, { 1286, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 9, 9, 13, 14, 18, 19, 23, 23, 24, 24, 27, 28, 29, 30, 31, 32, 33, 34 }, aid2 { 10, 13, 14, 18, 19, 20, 20, 27, 29, 28, 30, 31, 32, 33, 34, 35, 36, 35, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 368, 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 6 }, { 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 2 }, { 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 11 }, { 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 '00000371F07C38000000000000000000000000000000000000003060 C0000000000000015000001A00000800000F00A09802320880000600880220D208000200002000 0008880100008808203280151082600024C00108880788C8E08F80000000000000000000000000 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 "isobutyl 2-methyl-2-phenyl-pentanoate;2-phenylacetic 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 "2-methyl-2-phenylpentanoic acid 2-methylpropyl ester;2-phenylacetic 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 "2-methylpropyl 2-methyl-2-phenylpentanoate;2-phenylacetic 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 "2-methylpropyl 2-methyl-2-phenylpentanoate;2-phenylacetic 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 "2-methylpropyl 2-methyl-2-phenyl-pentanoate;2-phenylethanoic 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 "2-methyl-2-phenyl-valeric acid isobutyl ester;2-phenylacetic 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/C16H24O2.2C8H8O2/c1-5-11-16(4,14-9-7-6-8-10-14)15 (17)18-12-13(2)3;2*9-8(10)6-7-4-2-1-3-5-7/h6-10,13H,5,11-12H2,1-4H3;2*1-5H,6H2 ,(H,9,10)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KTTSVUBESFBQOJ-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 "520.28248899" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H40O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "520.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(C)(C1=CC=CC=C1)C(=O)OCC(C)C.C1=CC=C(C=C1)CC(=O)O.C1=C C=C(C=C1)CC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCC(C)(C1=CC=CC=C1)C(=O)OCC(C)C.C1=CC=C(C=C1)CC(=O)O.C1=C C=C(C=C1)CC(=O)O" }, { 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 { 101, 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 "520.28248899" } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 3, tautomers -1 } } }