PC-Compounds ::= { { id { id cid 72322 }, 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 }, element { o, o, o, o, n, 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 }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 20, 20, 21, 22, 23, 23, 24, 24 }, aid2 { 18, 23, 19, 23, 17, 24, 21, 24, 6, 7, 12, 8, 25, 26, 9, 13, 10, 27, 28, 10, 15, 16, 12, 14, 17, 29, 14, 30, 20, 18, 31, 19, 32, 21, 19, 22, 33, 22, 34, 35, 36, 37, 38 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { 5574, 10, -3 }, { 40684, 10, -4 }, { 2995, 10, -3 }, { 44403, 10, -4 }, { 2918, 10, -3 }, { 2008, 10, -3 }, { 37841, 10, -4 }, { 2, 10, 0 }, { 38001, 10, -4 }, { 29021, 10, -4 }, { 37841, 10, -4 }, { 2918, 10, -3 }, { 46501, 10, -4 }, { 46501, 10, -4 }, { 4752, 10, -3 }, { 28937, 10, -4 }, { 3768, 10, -3 }, { 47688, 10, -4 }, { 38334, 10, -4 }, { 55601, 10, -4 }, { 4666, 10, -3 }, { 55681, 10, -4 }, { 5142, 10, -3 }, { 34096, 10, -4 }, { 18035, 10, -4 }, { 13964, 10, -4 }, { 139, 10, -2 }, { 17864, 10, -4 }, { 23811, 10, -4 }, { 5187, 10, -3 }, { 52829, 10, -4 }, { 23556, 10, -4 }, { 60934, 10, -4 }, { 61062, 10, -4 }, { 5018, 10, -3 }, { 57331, 10, -4 }, { 35337, 10, -4 }, { 28186, 10, -4 } }, y { { -35278, 10, -4 }, { -44125, 10, -4 }, { 35673, 10, -4 }, { 44167, 10, -4 }, { 3368, 10, -4 }, { -17, 10, -2 }, { -1632, 10, -4 }, { -12116, 10, -4 }, { -12047, 10, -4 }, { -17324, 10, -4 }, { 18368, 10, -4 }, { 13368, 10, -4 }, { 3368, 10, -4 }, { 13368, 10, -4 }, { -17253, 10, -4 }, { -28174, 10, -4 }, { 28783, 10, -4 }, { -28102, 10, -4 }, { -33599, 10, -4 }, { 18437, 10, -4 }, { 34061, 10, -4 }, { 28853, 10, -4 }, { -45161, 10, -4 }, { 45161, 10, -4 }, { 4153, 10, -4 }, { -2714, 10, -4 }, { -11008, 10, -4 }, { -17937, 10, -4 }, { 16468, 10, -4 }, { 268, 10, -4 }, { -1405, 10, -3 }, { -31253, 10, -4 }, { 15275, 10, -4 }, { 31932, 10, -4 }, { -51235, 10, -4 }, { -47033, 10, -4 }, { 51235, 10, -4 }, { 47033, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 9, 9, 10, 11, 11, 11, 13, 14, 15, 16, 17, 18, 20, 21 }, aid2 { 7, 12, 13, 10, 15, 16, 12, 14, 17, 14, 20, 18, 19, 21, 19, 22, 22 } } } } } }, charge 1, 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 { 502, 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 4 }, { 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 0 }, { 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 '00000371C07A38000000000000000000000000000001224000003C78 81000000000048B1F400001E00000000000C0CC19E073C8ED30C1400A003346744008288203122 2008D8203EEC981D26E2C4B19BA4302A66C019CEE807B0D0F30EA0000100001840004000020000 308000000000000000'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 "5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.0 15,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene" }, { 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 "5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.0 15,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene" }, { 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 "5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-1(13),2,4(8 ),9,14,16(20),21,23-octaene" }, { 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 "5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.0 15,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene" }, { 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 "5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.0 15,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene" }, { 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 "5,7,17,19-tetraoxa-13-azoniahexacyclo[11.11.0.02,10.04,8.0 15,23.016,20]tetracosa-1(13),2,4(8),9,14,16(20),21,23-octaene" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H14NO4/c1-2-16-19(24-10-21-16)14-8-20-4-3-12-6 -17-18(23-9-22-17)7-13(12)15(20)5-11(1)14/h1-2,5-8H,3-4,9-10H2/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XYHOBCMEDLZUMP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "320.09228293" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H14NO4+" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "320.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C[N+]2=C(C=C3C=CC4=C(C3=C2)OCO4)C5=CC6=C(C=C51)OCO6" }, { 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 { 408, 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 "320.09228293" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }