PC-Compounds ::= { { id { id cid 44662549 }, 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 }, element { cl, o, n, n, n, c, 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 }, charge { { aid 1, value -1 }, { aid 3, value 1 } } }, bonds { aid1 { 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25 }, aid2 { 9, 6, 12, 13, 7, 10, 9, 11, 31, 7, 8, 26, 9, 14, 15, 11, 20, 21, 16, 27, 17, 28, 18, 29, 19, 30, 22, 32, 22, 33, 23, 34, 23, 35, 24, 36, 25, 37, 38, 39, 25, 40, 41 }, order { double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 26, 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 }, conformers { { x { { 37825, 10, -4 }, { 49338, 10, -4 }, { 49338, 10, -4 }, { 32018, 10, -4 }, { 32018, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 57998, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 23358, 10, -4 }, { 57998, 10, -4 }, { 40678, 10, -4 }, { 57998, 10, -4 }, { 66659, 10, -4 }, { 57998, 10, -4 }, { 40678, 10, -4 }, { 66659, 10, -4 }, { 75319, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 49338, 10, -4 }, { 75319, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 43969, 10, -4 }, { 63368, 10, -4 }, { 35309, 10, -4 }, { 52629, 10, -4 }, { 66659, 10, -4 }, { 32018, 10, -4 }, { 63368, 10, -4 }, { 35309, 10, -4 }, { 66659, 10, -4 }, { 80688, 10, -4 }, { 1449, 10, -3 }, { 1449, 10, -3 }, { 49338, 10, -4 }, { 80688, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 } }, y { { 0, 10, 0 }, { 31739, 10, -4 }, { 61739, 10, -4 }, { 51739, 10, -4 }, { 31739, 10, -4 }, { 51739, 10, -4 }, { 46739, 10, -4 }, { 46739, 10, -4 }, { 36739, 10, -4 }, { 46739, 10, -4 }, { 36739, 10, -4 }, { 66739, 10, -4 }, { 66739, 10, -4 }, { 36739, 10, -4 }, { 51739, 10, -4 }, { 76739, 10, -4 }, { 76739, 10, -4 }, { 31739, 10, -4 }, { 46739, 10, -4 }, { 52086, 10, -4 }, { 31392, 10, -4 }, { 81739, 10, -4 }, { 36739, 10, -4 }, { 46947, 10, -4 }, { 36531, 10, -4 }, { 54839, 10, -4 }, { 63639, 10, -4 }, { 63639, 10, -4 }, { 33639, 10, -4 }, { 57939, 10, -4 }, { 25539, 10, -4 }, { 79839, 10, -4 }, { 79839, 10, -4 }, { 25539, 10, -4 }, { 49839, 10, -4 }, { 58285, 10, -4 }, { 25193, 10, -4 }, { 87939, 10, -4 }, { 33639, 10, -4 }, { 50068, 10, -4 }, { 3341, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 10, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 24 }, aid2 { 12, 13, 7, 10, 9, 11, 8, 9, 14, 15, 11, 20, 21, 16, 17, 18, 19, 22, 22, 23, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 477, 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 3 }, { 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 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 '00000371E07B20000400000000000000000000000000000000003C60 8100000000000081D000001E00100000000C28C19A043CC093CC1000A803357754008280203102 2008D8213874980860FAC0D191942008609400C8C8071888808E00000000000000200000000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one;c hloride" }, { 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 "3-[phenyl(1-pyridin-1-iumyl)methyl]-1H-quinoxalin-2-one;ch loride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin- 2-one;chloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one;c hloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one;c hloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one;c hloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H15N3O.ClH/c24-20-18(21-16-11-5-6-12-17(16)22- 20)19(15-9-3-1-4-10-15)23-13-7-2-8-14-23;/h1-14,19H;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JQEHMGRMRSLBKZ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "349.0981898" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H16ClN3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "349.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)C(C2=NC3=CC=CC=C3NC2=O)[N+]4=CC=CC=C4.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)C(C2=NC3=CC=CC=C3NC2=O)[N+]4=CC=CC=C4.[Cl-]" }, { 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 { 453, 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 "349.0981898" } }, count { heavy-atom 25, 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 2, tautomers -1 } } }