PC-Compounds ::= { { id { id cid 23714994 }, 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 }, element { na, o, o, 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 }, charge { { aid 1, value 1 }, { aid 3, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 3, 8, 30, 17, 17, 6, 7, 18, 19, 9, 20, 21, 11, 22, 23, 10, 11, 24, 10, 12, 13, 14, 15, 25, 16, 26, 17, 27, 16, 28, 29 }, order { ionic, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 2, top 10, bottom 11, below 24, parity any, type tetrahedral }, planar { left 11, ltop 7, lbottom 8, right 14, rtop 27, rbottom 17, 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 }, conformers { { x { { 27203, 10, -4 }, { 4434, 10, -3 }, { 23549, 10, -4 }, { 39672, 10, -4 }, { 32366, 10, -4 }, { 42115, 10, -4 }, { 28027, 10, -4 }, { 42115, 10, -4 }, { 49933, 10, -4 }, { 49933, 10, -4 }, { 32366, 10, -4 }, { 58873, 10, -4 }, { 58873, 10, -4 }, { 26131, 10, -4 }, { 67933, 10, -4 }, { 67933, 10, -4 }, { 29784, 10, -4 }, { 26321, 10, -4 }, { 32366, 10, -4 }, { 39425, 10, -4 }, { 46962, 10, -4 }, { 2318, 10, -3 }, { 2318, 10, -3 }, { 47967, 10, -4 }, { 58801, 10, -4 }, { 58801, 10, -4 }, { 2, 10, 0 }, { 73291, 10, -4 }, { 73291, 10, -4 }, { 50265, 10, -4 } }, y { { 27249, 10, -4 }, { 497, 10, -3 }, { 17941, 10, -4 }, { 11613, 10, -4 }, { -25024, 10, -4 }, { -27249, 10, -4 }, { -16014, 10, -4 }, { -478, 10, -3 }, { -21014, 10, -4 }, { -11014, 10, -4 }, { -7005, 10, -4 }, { -26361, 10, -4 }, { -5668, 10, -4 }, { 814, 10, -4 }, { -21223, 10, -4 }, { -10806, 10, -4 }, { 10122, 10, -4 }, { -26404, 10, -4 }, { -31224, 10, -4 }, { -32835, 10, -4 }, { -31115, 10, -4 }, { -12149, 10, -4 }, { -1988, 10, -3 }, { -2732, 10, -4 }, { -32561, 10, -4 }, { 532, 10, -4 }, { -111, 10, -4 }, { -24343, 10, -4 }, { -7686, 10, -4 }, { 6797, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 9, 10, 12, 13, 15 }, aid2 { 2, 10, 12, 13, 15, 16, 16 } } } } } }, 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 { 301, 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 3 }, { 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 1 }, { 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 1 }, { 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 '00000371C07030200000000000000000000000000000000000003000 00000600000000010000001A00000800000C14A09802300880000200880220D208000200002000 000888000008C808362280111080700024C00108990780C0E00E80000000001000000000000000 200000000000000000'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 "sodium;(2Z)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen -6-ylidene)acetate" }, { 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 "sodium;(2Z)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen -6-ylidene)acetate" }, { 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 "sodium;(2Z)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7] annulen-6-ylidene)acetate" }, { 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 "sodium;(2Z)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen -6-ylidene)acetate" }, { 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 "sodium;(2Z)-2-(5-oxidanyl-5,7,8,9-tetrahydrobenzo[7]annule n-6-ylidene)ethanoate" }, { 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 "sodium;(2Z)-2-(5-hydroxy-5,7,8,9-tetrahydrobenzocyclohepte n-6-ylidene)acetate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H14O3.Na/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)1 3(10)16;/h1-2,4,7-8,13,16H,3,5-6H2,(H,14,15);/q;+1/p-1/b10-8-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "BTWDZCORIHHOPO-DQMXGCRQSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "240.07623855" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H13NaO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "240.23" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC2=CC=CC=C2C(C(=CC(=O)[O-])C1)O.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC2=CC=CC=C2C(/C(=C\C(=O)[O-])/C1)O.[Na+]" }, { 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 { 604, 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 "240.07623855" } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }