PC-Compounds ::= { { id { id cid 23724367 }, 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 }, element { f, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 11, 11, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 21, 22 }, aid2 { 20, 9, 14, 10, 14, 8, 12, 24, 9, 10, 13, 10, 12, 14, 11, 15, 16, 17, 18, 23, 19, 25, 20, 26, 21, 27, 22, 28, 29, 30, 31, 21, 32, 22, 33, 34 }, order { single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 10, lbottom 14, right 12, rtop 5, rbottom 23, parity same, 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, 32, 33, 34 }, conformers { { x { { 81301, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 6935, 10, -3 }, { 58612, 10, -4 }, { 29132, 10, -4 }, { 67272, 10, -4 }, { 29132, 10, -4 }, { 95331, 10, -4 }, { 75101, 10, -4 }, { 81301, 10, -4 }, { 87501, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 95331, 10, -4 } }, y { { 30173, 10, -4 }, { -29827, 10, -4 }, { 173, 10, -4 }, { -29827, 10, -4 }, { 173, 10, -4 }, { -14827, 10, -4 }, { -14827, 10, -4 }, { 5173, 10, -4 }, { -24827, 10, -4 }, { -9827, 10, -4 }, { 173, 10, -4 }, { -9827, 10, -4 }, { -948, 10, -3 }, { -24827, 10, -4 }, { 15173, 10, -4 }, { -30173, 10, -4 }, { 5173, 10, -4 }, { -9827, 10, -4 }, { -14619, 10, -4 }, { 20173, 10, -4 }, { -25035, 10, -4 }, { 15173, 10, -4 }, { -12927, 10, -4 }, { 3273, 10, -4 }, { -328, 10, -3 }, { 18273, 10, -4 }, { -36373, 10, -4 }, { 2073, 10, -4 }, { -9827, 10, -4 }, { -16027, 10, -4 }, { -9827, 10, -4 }, { -11498, 10, -4 }, { -28156, 10, -4 }, { 18273, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 9, 11, 13, 15, 16, 17, 19, 20 }, aid2 { 9, 13, 11, 15, 16, 17, 19, 20, 21, 22, 21, 22 } } } } } }, charge 0, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 49, 10, 1 } }, { 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 5 }, { 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 '00000371C07A31000000000000000000000000000000000000003460 80000000000000914000001F00100000000C0CC1980C32CE82C004008802A4D648008208002522 000888810E6CC80C2636CCB59B863B68E4F01148E9C798CCA0CE00000000000A00000000000000 140000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E)-3-[(5-fluoro-2-methyl-anilino)methylene]chromane-2,4- dione" }, { 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 "(3E)-3-[(5-fluoro-2-methylanilino)methylidene]-3,4-dihydro -2H-1-benzopyran-2,4-dione" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E)-3-[(5-fluoro-2-methylanilino)methylidene]chrom ene-2,4-dione" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E)-3-[(5-fluoro-2-methylanilino)methylidene]chromene-2,4 -dione" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E)-3-[[(5-fluoranyl-2-methyl-phenyl)amino]methylidene]ch romene-2,4-dione" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3E)-3-[(5-fluoro-2-methyl-anilino)methylene]chroman-2,4-q uinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H12FNO3/c1-10-6-7-11(18)8-14(10)19-9-13-16(20) 12-4-2-3-5-15(12)22-17(13)21/h2-9,19H,1H3/b13-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LCTBLTPETMTJMY-UKTHLTGXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 36, 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 "297.08012141" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H12FNO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "297.28" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=C(C=C1)F)NC=C2C(=O)C3=CC=CC=C3OC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C=C(C=C1)F)N/C=C/2\C(=O)C3=CC=CC=C3OC2=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 { 554, 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 "297.08012141" } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }