PC-Compounds ::= { { id { id cid 6434488 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20 }, aid2 { 9, 13, 9, 4, 5, 6, 7, 5, 8, 21, 9, 22, 23, 24, 25, 26, 27, 28, 10, 29, 11, 12, 30, 31, 32, 33, 34, 35, 14, 15, 36, 16, 17, 19, 37, 38, 39, 18, 40, 20, 41, 42, 43, 44, 45, 46 }, order { single, single, double, 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, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 5, bottom 8, below 21, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 4, bottom 9, below 22, parity any, type tetrahedral }, tetrahedral { center 13, above 1, top 14, bottom 15, below 36, parity any, type tetrahedral }, planar { left 14, ltop 13, lbottom 16, right 17, rtop 40, rbottom 18, parity opposite, type planar } }, 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 }, conformers { { x { { 55, 10, -1 }, { 7, 10, 0 }, { 7866, 10, -3 }, { 7, 10, 0 }, { 7, 10, 0 }, { 8366, 10, -3 }, { 8366, 10, -3 }, { 65, 10, -1 }, { 65, 10, -1 }, { 55, 10, -1 }, { 5, 10, 0 }, { 5, 10, 0 }, { 5, 10, 0 }, { 4, 10, 0 }, { 55, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 6, 10, 0 }, { 2, 10, 0 }, { 64011, 10, -4 }, { 64011, 10, -4 }, { 78291, 10, -4 }, { 8676, 10, -3 }, { 8903, 10, -3 }, { 8903, 10, -3 }, { 8676, 10, -3 }, { 78291, 10, -4 }, { 681, 10, -2 }, { 55369, 10, -4 }, { 469, 10, -2 }, { 44631, 10, -4 }, { 44631, 10, -4 }, { 469, 10, -2 }, { 55369, 10, -4 }, { 562, 10, -2 }, { 40369, 10, -4 }, { 319, 10, -2 }, { 29631, 10, -4 }, { 381, 10, -2 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 631, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 25369, 10, -4 } }, y { { -2315, 10, -4 }, { -10976, 10, -4 }, { 11345, 10, -4 }, { 16345, 10, -4 }, { 6345, 10, -4 }, { 2685, 10, -4 }, { 20005, 10, -4 }, { 25005, 10, -4 }, { -2315, 10, -4 }, { 25005, 10, -4 }, { 33665, 10, -4 }, { 16345, 10, -4 }, { -10976, 10, -4 }, { -10976, 10, -4 }, { -19636, 10, -4 }, { -2315, 10, -4 }, { -19636, 10, -4 }, { -19636, 10, -4 }, { -28296, 10, -4 }, { -28296, 10, -4 }, { 1474, 10, -3 }, { 795, 10, -3 }, { -415, 10, -4 }, { -2685, 10, -4 }, { 5785, 10, -4 }, { 16905, 10, -4 }, { 25375, 10, -4 }, { 23105, 10, -4 }, { 30375, 10, -4 }, { 36765, 10, -4 }, { 39035, 10, -4 }, { 30565, 10, -4 }, { 19445, 10, -4 }, { 10976, 10, -4 }, { 13245, 10, -4 }, { -10976, 10, -4 }, { 785, 10, -4 }, { 3054, 10, -4 }, { -5415, 10, -4 }, { -25005, 10, -4 }, { -1353, 10, -3 }, { -17515, 10, -4 }, { -33665, 10, -4 }, { -25196, 10, -4 }, { -33665, 10, -4 }, { -31396, 10, -4 } }, style { annotation { wavy, wavy, wavy }, aid1 { 4, 5, 13 }, aid2 { 8, 9, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 481, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07830000000000000000000000018000000000000000000 00000000000000000000001A00000000000F14A08002020800000400C81A20D208080000002000 000008010000080004120021000210000480000820028800000F80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[(E)-1-ethynyl-2-methyl-pent-2-enyl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropanecarboxy lic acid [(E)-4-methylhept-4-en-1-yn-3-yl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[(E)-4-methylhept-4-en-1-yn-3-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[(E)-4-methylhept-4-en-1-yn-3-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "[(E)-4-methylhept-4-en-1-yn-3-yl] 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropanecarboxylic acid [(E)-1-ethynyl-2-methyl-pent-2-enyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H26O2/c1-8-10-13(5)15(9-2)20-17(19)16-14(11-12 (3)4)18(16,6)7/h2,10-11,14-16H,8H2,1,3-7H3/b13-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YUGWDVYLFSETPE-JLHYYAGUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "274.193280068" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H26O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "274.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC=C(C)C(C#C)OC(=O)C1C(C1(C)C)C=C(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC/C=C(\C)/C(C#C)OC(=O)C1C(C1(C)C)C=C(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 263, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "274.193280068" } }, count { heavy-atom 20, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }