PC-Compounds ::= { { id { id cid 57029998 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 14, 3, 5, 8, 9, 4, 15, 16, 6, 10, 17, 7, 11, 7, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 12, 30, 31, 13, 32, 14, 33, 34 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 3, top 6, bottom 10, below 17, parity any, type tetrahedral }, planar { left 12, ltop 11, lbottom 32, right 13, rtop 14, rbottom 33, parity any, 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 }, conformers { { x { { 2, 10, 0 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 76962, 10, -4 }, { 66962, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 80622, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 57932, 10, -4 }, { 82331, 10, -4 }, { 80062, 10, -4 }, { 71592, 10, -4 }, { 72331, 10, -4 }, { 63862, 10, -4 }, { 61592, 10, -4 }, { 86182, 10, -4 }, { 94651, 10, -4 }, { 92382, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 } }, y { { 567, 10, -3 }, { 567, 10, -3 }, { 67, 10, -3 }, { -933, 10, -3 }, { 67, 10, -3 }, { -1433, 10, -3 }, { -933, 10, -3 }, { 1433, 10, -3 }, { 1433, 10, -3 }, { -1433, 10, -3 }, { 567, 10, -3 }, { 67, 10, -3 }, { 567, 10, -3 }, { 67, 10, -3 }, { -407, 10, -4 }, { 6496, 10, -4 }, { -1553, 10, -3 }, { -1908, 10, -3 }, { -1908, 10, -3 }, { -1243, 10, -3 }, { 1123, 10, -3 }, { 197, 10, -2 }, { 1743, 10, -3 }, { 1743, 10, -3 }, { 197, 10, -2 }, { 1123, 10, -3 }, { -197, 10, -2 }, { -1743, 10, -3 }, { -8961, 10, -4 }, { 10419, 10, -4 }, { 10419, 10, -4 }, { -553, 10, -3 }, { 1187, 10, -3 }, { -553, 10, -3 } }, style { annotation { wavy, crossed }, aid1 { 4, 12 }, aid2 { 10, 13 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 258, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07020000000000000000000000000000000000000002000 00000000000000000000001A00000000000F00A080020200000000008802285280000000002000 000808000000480000020001000000000080000801830080C00F00000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4,6,6-trimethylcyclohexen-1-yl)but-2-enal" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4,6,6-trimethyl-1-cyclohexenyl)-2-butenal" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4,6,6-trimethylcyclohexen-1-yl)but-2-enal" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4,6,6-trimethylcyclohexen-1-yl)but-2-enal" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4,6,6-trimethylcyclohexen-1-yl)but-2-enal" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(4,6,6-trimethylcyclohexen-1-yl)but-2-enal" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H20O/c1-11-7-8-12(6-4-5-9-14)13(2,3)10-11/h4-5 ,8-9,11H,6-7,10H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RZMJXXZUDCHIRG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 33, 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 "192.151415257" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H20O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "192.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CC=C(C(C1)(C)C)CC=CC=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CC=C(C(C1)(C)C)CC=CC=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 171, 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 "192.151415257" } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }