PC-Compounds ::= { { id { id cid 70522274 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 14, 21, 15, 45, 14, 15, 6, 7, 24, 25, 8, 26, 27, 9, 28, 29, 10, 30, 31, 11, 32, 33, 12, 34, 35, 14, 15, 36, 13, 37, 38, 16, 17, 18, 39, 19, 40, 20, 41, 20, 42, 22, 23, 43, 44, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 14, bottom 15, below 36, 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 }, conformers { { x { { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 68671, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 85991, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 83722, 10, -4 }, { 85991, 10, -4 }, { 77522, 10, -4 } }, y { { 45, 10, -1 }, { 3, 10, 0 }, { 45, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { -5, 10, -1 }, { 25, 10, -1 }, { -15, 10, -1 }, { 3, 10, 0 }, { -2, 10, 0 }, { -3, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -45, 10, -1 }, { -45, 10, -1 }, { -5, 10, 0 }, { 55, 10, -1 }, { -6, 10, 0 }, { 6, 10, 0 }, { 15826, 10, -4 }, { 8923, 10, -4 }, { -5826, 10, -4 }, { 1077, 10, -4 }, { 9174, 10, -4 }, { 16077, 10, -4 }, { 826, 10, -4 }, { -6077, 10, -4 }, { 30826, 10, -4 }, { 23923, 10, -4 }, { -20826, 10, -4 }, { -13923, 10, -4 }, { 331, 10, -2 }, { -14174, 10, -4 }, { -21077, 10, -4 }, { -319, 10, -2 }, { -319, 10, -2 }, { -481, 10, -2 }, { -481, 10, -2 }, { 60826, 10, -4 }, { 53923, 10, -4 }, { 269, 10, -2 }, { -6, 10, 0 }, { -662, 10, -2 }, { -6, 10, 0 }, { 54631, 10, -4 }, { 631, 10, -2 }, { 65369, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 13, 13, 16, 17, 18, 19 }, aid2 { 9, 16, 17, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 345, 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 4 }, { 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 1 }, { 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 12 }, { 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 '00000371E07838000000000000000000000000000000000000003000 00000000000000010000001A00000800000D00A09802320880000600880220D208000200002000 0008880100008808203688111082600025A00008880788C8E08E40000000000000008000000000 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 "2-ethoxycarbonyl-9-(p-tolyl)nonanoic acid" }, { 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 "2-ethoxycarbonyl-9-(4-methylphenyl)nonanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethoxycarbonyl-9-(4-methylphenyl)nonanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethoxycarbonyl-9-(4-methylphenyl)nonanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-ethoxycarbonyl-9-(4-methylphenyl)nonanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-carbethoxy-9-(p-tolyl)pelargonic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H28O4/c1-3-23-19(22)17(18(20)21)10-8-6-4-5-7-9 -16-13-11-15(2)12-14-16/h11-14,17H,3-10H2,1-2H3,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GEWUDRQVYOADQG-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 { 56, 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 "320.19875937" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H28O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "320.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C(CCCCCCCC1=CC=C(C=C1)C)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C(CCCCCCCC1=CC=C(C=C1)C)C(=O)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 { 636, 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 "320.19875937" } }, count { heavy-atom 23, 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 } } }