PC-Compounds ::= { { id { id cid 3374 }, 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, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17 }, aid2 { 18, 16, 19, 31, 19, 6, 9, 13, 7, 12, 20, 8, 21, 22, 10, 23, 24, 10, 11, 14, 16, 17, 25, 26, 27, 15, 28, 18, 29, 16, 19, 18, 30 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 12, below 20, 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 }, conformers { { x { { 2, 10, 0 }, { 292, 10, -2 }, { 5518, 10, -3 }, { 3786, 10, -3 }, { 5518, 10, -3 }, { 63775, 10, -4 }, { 63909, 10, -4 }, { 55452, 10, -4 }, { 4652, 10, -3 }, { 46681, 10, -4 }, { 3786, 10, -3 }, { 72398, 10, -4 }, { 5518, 10, -3 }, { 377, 10, -2 }, { 4652, 10, -3 }, { 3786, 10, -3 }, { 2876, 10, -3 }, { 2868, 10, -3 }, { 4652, 10, -3 }, { 63748, 10, -4 }, { 66156, 10, -4 }, { 69995, 10, -4 }, { 5163, 10, -3 }, { 59577, 10, -4 }, { 75538, 10, -4 }, { 77744, 10, -4 }, { 69258, 10, -4 }, { 6055, 10, -3 }, { 37724, 10, -4 }, { 23427, 10, -4 }, { 5518, 10, -3 } }, y { { -28205, 10, -4 }, { 7246, 10, -4 }, { 22246, 10, -4 }, { 22246, 10, -4 }, { -7754, 10, -4 }, { -12701, 10, -4 }, { -22618, 10, -4 }, { -27796, 10, -4 }, { -12754, 10, -4 }, { -23169, 10, -4 }, { -7754, 10, -4 }, { -7637, 10, -4 }, { 2246, 10, -4 }, { -28446, 10, -4 }, { 7246, 10, -4 }, { 2246, 10, -4 }, { -12822, 10, -4 }, { -23238, 10, -4 }, { 17246, 10, -4 }, { -6501, 10, -4 }, { -28396, 10, -4 }, { -21433, 10, -4 }, { -32679, 10, -4 }, { -32424, 10, -4 }, { -12984, 10, -4 }, { -4498, 10, -4 }, { -2291, 10, -4 }, { 5346, 10, -4 }, { -34646, 10, -4 }, { -966, 10, -3 }, { 28446, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 9, 9, 10, 11, 11, 13, 14, 15, 17 }, aid2 { 9, 13, 12, 10, 11, 14, 16, 17, 15, 18, 16, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 462, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371C07231000000000000000000000000000000000000003C40 80000000000000B10000001F00000800000C2CC1980C32C8830002008802A4D648008200002500 000088010844C808243EC8959184618864A000C8D9C798D9E39E00000200000200000000040000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca -2,5,7,9(13)-tetraene-3-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca -2,5,7,9(13)-tetraene-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca -2,5,7,9(13)-tetraene-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-fluoranyl-12-methyl-4-oxidanylidene-1-azatricyclo[7.3.1. 05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-fluoro-4-keto-12-methyl-1-azatricyclo[7.3.1.05,13]tridec a-2,5,7,9(13)-tetraene-3-carboxylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11( 13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DPSPPJIUMHPXMA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 29, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "261.08012141" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H12FNO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "261.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 576, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "261.08012141" } }, count { heavy-atom 19, 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 -1 } } }