PC-Compounds ::= { { id { id cid 23724374 }, 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, 35, 36, 37, 38, 39 }, element { o, o, o, o, o, n, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 12, 13, 14, 14, 15, 15, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 10, 16, 13, 23, 18, 24, 11, 16, 9, 12, 26, 10, 11, 15, 11, 12, 16, 13, 14, 17, 25, 19, 18, 27, 21, 28, 22, 29, 20, 20, 30, 31, 22, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 11, lbottom 16, right 12, rtop 6, rbottom 25, 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, 35, 36, 37, 38, 39 }, conformers { { x { { 4666, 10, -3 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 6935, 10, -3 }, { 58612, 10, -4 }, { 67272, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 95331, 10, -4 }, { 95331, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 86862, 10, -4 }, { 95331, 10, -4 }, { 93062, 10, -4 }, { 93062, 10, -4 }, { 95331, 10, -4 }, { 86862, 10, -4 } }, y { { -32327, 10, -4 }, { -12327, 10, -4 }, { 27673, 10, -4 }, { -2327, 10, -4 }, { -32327, 10, -4 }, { -2327, 10, -4 }, { -17327, 10, -4 }, { -17327, 10, -4 }, { 2673, 10, -4 }, { -27327, 10, -4 }, { -12327, 10, -4 }, { -12327, 10, -4 }, { -2327, 10, -4 }, { 12673, 10, -4 }, { -1198, 10, -3 }, { -27327, 10, -4 }, { -32673, 10, -4 }, { 17673, 10, -4 }, { 2673, 10, -4 }, { 12673, 10, -4 }, { -17118, 10, -4 }, { -27535, 10, -4 }, { -17327, 10, -4 }, { 32673, 10, -4 }, { -15427, 10, -4 }, { 773, 10, -4 }, { 15773, 10, -4 }, { -578, 10, -3 }, { -38873, 10, -4 }, { -427, 10, -4 }, { 15773, 10, -4 }, { -13998, 10, -4 }, { -30656, 10, -4 }, { -22696, 10, -4 }, { -20427, 10, -4 }, { -11957, 10, -4 }, { 27304, 10, -4 }, { 35773, 10, -4 }, { 38043, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 10, 13, 14, 15, 17, 18, 19, 21 }, aid2 { 10, 15, 13, 14, 17, 19, 18, 21, 22, 20, 20, 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 { 518, 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 4 }, { 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 '00000371C07A38000000000000000000000000000000000000003460 80000000000000914000001E00100000000C0CC1980632CE82C004008802A4D648008208002522 000888810F6CC80E2636CCB59B873B68E6F01958E9C7D8DCA3CE01000002000810000200000400 102000000000000000'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-[(2,5-dimethoxyanilino)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-[(2,5-dimethoxyanilino)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-[(2,5-dimethoxyanilino)methylidene]chromene- 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-[(2,5-dimethoxyanilino)methylidene]chromene-2,4-dio ne" }, { 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-[[(2,5-dimethoxyphenyl)amino]methylidene]chromene-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-[(2,5-dimethoxyanilino)methylene]chroman-2,4-quinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H15NO5/c1-22-11-7-8-16(23-2)14(9-11)19-10-13-1 7(20)12-5-3-4-6-15(12)24-18(13)21/h3-10,19H,1-2H3/b13-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PXFBDHZSZSBPND-JLHYYAGUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 31, 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 "325.09502258" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H15NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "325.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC(=C(C=C1)OC)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 "COC1=CC(=C(C=C1)OC)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 { 739, 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 "325.09502258" } }, count { heavy-atom 24, 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 } } }