PC-Compounds ::= { { id { id cid 71267670 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 8, 39, 8, 4, 5, 6, 8, 9, 10, 19, 7, 20, 21, 11, 22, 23, 12, 13, 24, 25, 26, 27, 28, 29, 30, 14, 15, 31, 32, 33, 34, 35, 36, 16, 37, 17, 38, 18, 40, 18, 41, 42 }, order { 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, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 8, 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 }, conformers { { x { { 45981, 10, -4 }, { 55829, 10, -4 }, { 3732, 10, -3 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 2866, 10, -3 }, { 5232, 10, -3 }, { 45981, 10, -4 }, { 2232, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 5732, 10, -3 }, { 61717, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3852, 10, -3 }, { 36494, 10, -4 }, { 43397, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 51244, 10, -4 }, { 2232, 10, -3 }, { 1612, 10, -3 }, { 2232, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 51951, 10, -4 }, { 6042, 10, -3 }, { 6269, 10, -3 }, { 63838, 10, -4 }, { 67544, 10, -4 }, { 59597, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 } }, y { { 2345, 10, -3 }, { 15186, 10, -4 }, { 845, 10, -3 }, { 1711, 10, -3 }, { -21, 10, -3 }, { 345, 10, -3 }, { -21, 10, -3 }, { 1345, 10, -3 }, { 1711, 10, -3 }, { 2577, 10, -3 }, { -655, 10, -3 }, { -8871, 10, -4 }, { 321, 10, -3 }, { -1155, 10, -3 }, { -1155, 10, -3 }, { -2155, 10, -3 }, { -2155, 10, -3 }, { -2655, 10, -3 }, { 1711, 10, -3 }, { -2331, 10, -4 }, { -6316, 10, -4 }, { 9276, 10, -4 }, { 2373, 10, -4 }, { 5896, 10, -4 }, { 2331, 10, -3 }, { 1711, 10, -3 }, { 1091, 10, -3 }, { 2267, 10, -3 }, { 3114, 10, -3 }, { 2887, 10, -3 }, { -1197, 10, -3 }, { -1424, 10, -3 }, { -5771, 10, -4 }, { -2616, 10, -4 }, { 533, 10, -3 }, { 9036, 10, -4 }, { -845, 10, -3 }, { -845, 10, -3 }, { 2655, 10, -3 }, { -2465, 10, -3 }, { -2465, 10, -3 }, { -3275, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 11, 11, 14, 15, 16, 17 }, aid2 { 6, 14, 15, 16, 17, 18, 18 } } } } } }, 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 { 264, 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 2 }, { 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 1 }, { 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 6 }, { 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 '00000371E07830000000000000000000000000000000000000003000 00000000000000010000001A00000800000F00809800320880000200880220D208000200002000 0008880100008808203280111080600024800008880788C8E08F80000000000000000000000000 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 "2-benzyl-2-isopropyl-4-methyl-pentanoic 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 "4-methyl-2-(phenylmethyl)-2-propan-2-ylpentanoic 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-benzyl-4-methyl-2-propan-2-ylpentanoic 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-benzyl-4-methyl-2-propan-2-ylpentanoic 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 "4-methyl-2-(phenylmethyl)-2-propan-2-yl-pentanoic 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-benzyl-2-isopropyl-4-methyl-valeric 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/c1-12(2)10-16(13(3)4,15(17)18)11-14-8-6- 5-7-9-14/h5-9,12-13H,10-11H2,1-4H3,(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PTNDMQIBGNCUTM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "248.177630004" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H24O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "248.36" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CC(CC1=CC=CC=C1)(C(C)C)C(=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 "CC(C)CC(CC1=CC=CC=C1)(C(C)C)C(=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 { 373, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "248.177630004" } }, count { heavy-atom 18, 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 1, tautomers -1 } } }