PC-Compounds ::= { { id { id cid 10754287 }, 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 }, element { o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 12, 6, 6, 7, 12, 21, 8, 9, 14, 8, 11, 13, 10, 12, 16, 17, 14, 22, 15, 23, 15, 24, 18, 25, 19, 26, 20, 27, 20, 28, 29 }, order { double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 81301, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 2868, 10, -3 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 31963, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 103991, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 } }, y { { -12379, 10, -4 }, { -7654, 10, -4 }, { -22621, 10, -4 }, { -12379, 10, -4 }, { 7621, 10, -4 }, { -12621, 10, -4 }, { -7379, 10, -4 }, { 2621, 10, -4 }, { 2621, 10, -4 }, { 7621, 10, -4 }, { -12726, 10, -4 }, { -7379, 10, -4 }, { 7967, 10, -4 }, { -7587, 10, -4 }, { 2829, 10, -4 }, { 2621, 10, -4 }, { 17621, 10, -4 }, { 7621, 10, -4 }, { 22621, 10, -4 }, { 17621, 10, -4 }, { -18579, 10, -4 }, { -18926, 10, -4 }, { 14167, 10, -4 }, { 595, 10, -3 }, { -3579, 10, -4 }, { 20721, 10, -4 }, { 4521, 10, -4 }, { 28821, 10, -4 }, { 20721, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 7, 8, 9, 10, 10, 11, 13, 14, 16, 17, 18, 19 }, aid2 { 7, 12, 8, 9, 8, 11, 13, 12, 16, 17, 14, 15, 15, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 437, 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 4 }, { 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 1 }, { 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 '00000371C07330000000000000000000000000000000000000003060 80000000000000814000001E00140000000C0881980030C082D04000A903257257008200002102 0028880120749A0860B2C0D5D1942008609400C8C8071888808E00008000040000200001000008 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 "7-nitro-3-phenyl-1H-quinoxalin-2-one" }, { 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 "7-nitro-3-phenyl-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-nitro-3-phenyl-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-nitro-3-phenyl-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-nitro-3-phenyl-1H-quinoxalin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "7-nitro-3-phenyl-1H-quinoxalin-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H9N3O3/c18-14-13(9-4-2-1-3-5-9)15-11-7-6-10(17 (19)20)8-12(11)16-14/h1-8H,(H,16,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PHRSELIVVOZEMW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 22, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "267.06439116" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H9N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "267.24" }, { 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)C2=NC3=C(C=C(C=C3)[N+](=O)[O-])NC2=O" }, { 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)C2=NC3=C(C=C(C=C3)[N+](=O)[O-])NC2=O" }, { 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 { 873, 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 "267.06439116" } }, count { heavy-atom 20, 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 } } }