PC-Compounds ::= { { id { id cid 23354059 }, 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 { f, f, 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 }, charge { { aid 4, value -1 }, { aid 8, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 16, 17, 13, 8, 8, 9, 13, 23, 10, 11, 12, 10, 14, 12, 13, 15, 16, 17, 24, 18, 19, 17, 20, 25, 21, 26, 22, 27, 22, 28, 29 }, order { single, single, double, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, double, single, double, 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 { { 2, 10, 0 }, { 2, 10, 0 }, { 72622, 10, -4 }, { 29215, 10, -4 }, { 46535, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 37817, 10, -4 }, { 46641, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 72622, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 89942, 10, -4 }, { 55301, 10, -4 }, { 37773, 10, -4 }, { 67252, 10, -4 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 95312, 10, -4 }, { 95312, 10, -4 } }, y { { -5619, 10, -4 }, { 14864, 10, -4 }, { 14623, 10, -4 }, { -20823, 10, -4 }, { -20623, 10, -4 }, { 14623, 10, -4 }, { -5377, 10, -4 }, { -15723, 10, -4 }, { 9623, 10, -4 }, { -377, 10, -4 }, { -377, 10, -4 }, { -5724, 10, -4 }, { 9623, 10, -4 }, { 1497, 10, -3 }, { -5377, 10, -4 }, { -585, 10, -4 }, { 9831, 10, -4 }, { -15377, 10, -4 }, { -377, 10, -4 }, { -20377, 10, -4 }, { -5377, 10, -4 }, { -15377, 10, -4 }, { 20823, 10, -4 }, { 21169, 10, -4 }, { -18477, 10, -4 }, { 5823, 10, -4 }, { -26577, 10, -4 }, { -2277, 10, -4 }, { -18477, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 9, 9, 10, 11, 12, 14, 15, 15, 16, 18, 19, 20, 21 }, aid2 { 9, 13, 10, 11, 10, 14, 12, 13, 16, 17, 18, 19, 17, 20, 21, 22, 22 } } } } } }, 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 { 502, 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 6 }, { 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 '00000371807331800000000000000000000000000000000000003060 80000000000000814000001F00140000000C0881980830C082D04000A903257257008200002102 0028880120749A0860B2C0D5D1942008609480C8C8071888808E00000000040000200000000008 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 "6,7-difluoro-5-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 "6,7-difluoro-5-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 "6,7-difluoro-5-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 "6,7-difluoro-5-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 "6,7-bis(fluoranyl)-5-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 "6,7-difluoro-5-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/C14H7F2N3O3/c15-8-6-9-12(13(10(8)16)19(21)22)18-1 1(14(20)17-9)7-4-2-1-3-5-7/h1-6H,(H,17,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IKCXLHDEQFKFBG-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 { 24, 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 "303.04554742" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H7F2N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "303.22" }, { 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=C3NC2=O)F)F)[N+](=O)[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=C3NC2=O)F)F)[N+](=O)[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 "303.04554742" } }, count { heavy-atom 22, 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 } } }