PC-Compounds ::= { { id { id cid 54166762 }, 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 { f, f, 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, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 13, 14, 10, 6, 10, 22, 7, 8, 7, 9, 11, 10, 12, 13, 23, 14, 24, 16, 25, 14, 16, 17, 18, 26, 19, 27, 20, 28, 21, 29, 21, 30, 31 }, order { single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 12, ltop 8, lbottom 25, right 16, rtop 15, rbottom 26, parity any, type planar } }, 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 { { 2, 10, 0 }, { 2, 10, 0 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 55301, 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 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 55301, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 77991, 10, -4 }, { 67252, 10, -4 }, { 89942, 10, -4 }, { 75913, 10, -4 }, { 103972, 10, -4 }, { 89942, 10, -4 }, { 103972, 10, -4 } }, y { { -22142, 10, -4 }, { -1658, 10, -4 }, { -219, 10, -2 }, { -219, 10, -2 }, { -19, 10, -2 }, { -169, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { -22247, 10, -4 }, { -169, 10, -2 }, { -1553, 10, -4 }, { -19, 10, -2 }, { -17108, 10, -4 }, { -6692, 10, -4 }, { 131, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 231, 10, -2 }, { 131, 10, -2 }, { 281, 10, -2 }, { 231, 10, -2 }, { -281, 10, -2 }, { -28446, 10, -4 }, { 4646, 10, -4 }, { -5, 10, -1 }, { 112, 10, -2 }, { 19, 10, -2 }, { 262, 10, -2 }, { 1, 10, 0 }, { 343, 10, -2 }, { 262, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 7, 8, 9, 11, 12, 13, 15, 15, 17, 18, 19, 20 }, aid2 { 6, 10, 7, 8, 7, 9, 11, 10, 13, 14, 16, 14, 17, 18, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 457, 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 2 }, { 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 '00000371C07B21800000000000000000000000000000000000003060 80000000000000814000001F00100000000C0881980830C082C00000A803257254008200002102 00088801107498086022C09191942008609400C8C8071080000E00000000000000200000000000 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-3-styryl-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-3-(2-phenylethenyl)-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-3-(2-phenylethenyl)-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-3-(2-phenylethenyl)-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)-3-(2-phenylethenyl)-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-3-styryl-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/C16H10F2N2O/c17-11-8-14-15(9-12(11)18)20-16(21)13 (19-14)7-6-10-4-2-1-3-5-10/h1-9H,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OSEDWTOQCPDLMC-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.07611927" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H10F2N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.26" }, { 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=CC2=NC3=CC(=C(C=C3NC2=O)F)F" }, { 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=CC2=NC3=CC(=C(C=C3NC2=O)F)F" }, { 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 { 415, 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 "284.07611927" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }