PC-Compound ::= { id { id cid 4033236 }, 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 }, element { 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 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24 }, aid2 { 8, 5, 11, 12, 6, 9, 8, 10, 30, 6, 7, 25, 8, 13, 14, 10, 19, 20, 15, 26, 16, 27, 17, 28, 18, 29, 21, 31, 21, 32, 22, 33, 22, 34, 23, 35, 24, 36, 37, 38, 24, 39, 40 }, 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 5, above 2, top 6, bottom 7, below 25, 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 }, conformers { { x { { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 80901, 10, -4 }, { 80901, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 63301, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 80829, 10, -4 }, { 80829, 10, -4 }, { 45981, 10, -4 }, { 14631, 10, -4 }, { 95319, 10, -4 }, { 95319, 10, -4 } }, y { { -219, 10, -2 }, { 81, 10, -2 }, { -19, 10, -2 }, { -219, 10, -2 }, { -19, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { -169, 10, -2 }, { -69, 10, -2 }, { -169, 10, -2 }, { 131, 10, -2 }, { 131, 10, -2 }, { -19, 10, -2 }, { -169, 10, -2 }, { 231, 10, -2 }, { 231, 10, -2 }, { -69, 10, -2 }, { -219, 10, -2 }, { -1553, 10, -4 }, { -22247, 10, -4 }, { 281, 10, -2 }, { -169, 10, -2 }, { -6692, 10, -4 }, { -17108, 10, -4 }, { -81, 10, -2 }, { 1, 10, 0 }, { 1, 10, 0 }, { 43, 10, -2 }, { -2, 10, 0 }, { -281, 10, -2 }, { 262, 10, -2 }, { 262, 10, -2 }, { -38, 10, -2 }, { -281, 10, -2 }, { 4646, 10, -4 }, { -28446, 10, -4 }, { 343, 10, -2 }, { -2, 10, 0 }, { -3571, 10, -4 }, { -20229, 10, -4 } }, 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 { 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 9, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 23 }, aid2 { 11, 12, 6, 9, 8, 10, 7, 8, 13, 14, 10, 19, 20, 15, 16, 17, 18, 21, 21, 22, 22, 23, 24, 24 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 477, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371E07B20000000000000000000000000000000000000003C6081 00000000000081D000001E00100000000C28C19A043CC093CC1000A80335775400828020310220 08D8213874980860FAC0D191942008609400C8C8071888808E0000000000000020000000000000 0040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[phenyl(1-pyridin-1-iumyl)methyl]-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[phenyl(pyridin-1-ium-1-yl)methyl]-1H-quinoxalin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C20H15N3O/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/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "YGPRCVHNUFBKKF-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 33, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 314129337, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C20H16N3O+" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 31436054, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C(C=C1)C(C2=NC3=CC=CC=C3NC2=O)[N+]4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "C1=CC=C(C=C1)C(C2=NC3=CC=CC=C3NC2=O)[N+]4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 453, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 314129337, 10, -6 } } }, count { heavy-atom 24, 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 4 } }