PC-Compounds ::= { { id { id cid 4846 }, 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 }, element { o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 11, 12, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 11, 16, 12, 13, 23, 31, 23, 10, 17, 25, 9, 15, 9, 10, 13, 11, 12, 14, 14, 18, 24, 16, 19, 20, 18, 23, 26, 21, 27, 22, 28, 22, 29, 30 }, order { single, single, double, double, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 3786, 10, -3 }, { 2, 10, 0 }, { 64762, 10, -4 }, { 55731, 10, -4 }, { 38411, 10, -4 }, { 37617, 10, -4 }, { 5518, 10, -3 }, { 46681, 10, -4 }, { 4652, 10, -3 }, { 377, 10, -2 }, { 3786, 10, -3 }, { 2868, 10, -3 }, { 562, 10, -2 }, { 2876, 10, -3 }, { 5518, 10, -3 }, { 4652, 10, -3 }, { 47013, 10, -4 }, { 56367, 10, -4 }, { 6428, 10, -3 }, { 46359, 10, -4 }, { 64361, 10, -4 }, { 5534, 10, -3 }, { 47052, 10, -4 }, { 23427, 10, -4 }, { 32235, 10, -4 }, { 61772, 10, -4 }, { 69613, 10, -4 }, { 40955, 10, -4 }, { 69742, 10, -4 }, { 55316, 10, -4 }, { 55755, 10, -4 } }, y { { 23721, 10, -4 }, { -6731, 10, -4 }, { -1735, 10, -4 }, { -38213, 10, -4 }, { -3828, 10, -3 }, { -17822, 10, -4 }, { 1372, 10, -3 }, { -1695, 10, -4 }, { 8721, 10, -4 }, { -6972, 10, -4 }, { 1372, 10, -3 }, { -1764, 10, -4 }, { -6901, 10, -4 }, { 8652, 10, -4 }, { 23721, 10, -4 }, { 28721, 10, -4 }, { -23247, 10, -4 }, { -17749, 10, -4 }, { 28789, 10, -4 }, { 39136, 10, -4 }, { 39205, 10, -4 }, { 44413, 10, -4 }, { -33247, 10, -4 }, { 11814, 10, -4 }, { -20901, 10, -4 }, { -20787, 10, -4 }, { 25627, 10, -4 }, { 42173, 10, -4 }, { 42284, 10, -4 }, { 50613, 10, -4 }, { -44413, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 7, 7, 8, 8, 8, 10, 11, 12, 13, 15, 15, 16, 17, 19, 20, 21 }, aid2 { 11, 16, 10, 17, 9, 15, 9, 10, 13, 12, 14, 14, 18, 16, 19, 20, 18, 21, 22, 22 } } } } } }, 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 { 771, 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 7 }, { 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 2 }, { 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 '00000371C07B38000000000000000000000000000000000000003040 81000000000000810000001E00100800000C0C81900030CE82C00600A803A4F24C048208002022 00088801A76CD80E263284B1BB873820E4C01198F9C79240000000000000000010000000000000 002000000000000000'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 "1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid" }, { 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 "1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid" }, { 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 "1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid" }, { 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 "1,5-dioxo-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid" }, { 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 "1,5-bis(oxidanylidene)-4H-pyrido[3,2-a]phenoxazine-3-carbo xylic acid" }, { 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 "1,5-diketo-4H-pyrido[3,2-a]phenoxazine-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15( 13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OKPNYGAWTYOBFZ-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 { 13, 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 "308.04332136" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C16H8N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "308.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)N=C3C(=CC(=O)C4=C3C(=O)C=C(N4)C(=O)O)O2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C2C(=C1)N=C3C(=CC(=O)C4=C3C(=O)C=C(N4)C(=O)O)O2" }, { 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 { 105, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "308.04332136" } }, count { heavy-atom 23, 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 } } }