PC-Compounds ::= { { id { id cid 23724343 }, 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 }, element { 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 10, 11, 12, 12, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 23, 23 }, aid2 { 8, 13, 9, 13, 22, 10, 11, 26, 8, 9, 12, 9, 11, 13, 16, 15, 17, 24, 18, 25, 15, 20, 22, 27, 19, 28, 21, 29, 19, 30, 31, 21, 32, 33, 23, 34, 35, 36 }, order { single, single, double, double, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 13, right 11, rtop 5, rbottom 24, 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 }, conformers { { x { { 4666, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 6935, 10, -3 }, { 29132, 10, -4 }, { 58612, 10, -4 }, { 81301, 10, -4 }, { 29132, 10, -4 }, { 67272, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 95331, 10, -4 }, { 81301, 10, -4 }, { 110382, 10, -4 }, { 112651, 10, -4 }, { 104182, 10, -4 } }, y { { -24827, 10, -4 }, { 5173, 10, -4 }, { -24827, 10, -4 }, { -4827, 10, -4 }, { 5173, 10, -4 }, { -9827, 10, -4 }, { -9827, 10, -4 }, { -19827, 10, -4 }, { -4827, 10, -4 }, { 10173, 10, -4 }, { -4827, 10, -4 }, { -448, 10, -3 }, { -19827, 10, -4 }, { 10173, 10, -4 }, { 5173, 10, -4 }, { -25173, 10, -4 }, { 20173, 10, -4 }, { -9619, 10, -4 }, { -20035, 10, -4 }, { 20173, 10, -4 }, { 25173, 10, -4 }, { 5173, 10, -4 }, { 10173, 10, -4 }, { -7927, 10, -4 }, { 172, 10, -3 }, { 8273, 10, -4 }, { -1027, 10, -4 }, { -31373, 10, -4 }, { 23273, 10, -4 }, { -6498, 10, -4 }, { -23156, 10, -4 }, { 23273, 10, -4 }, { 31373, 10, -4 }, { 4804, 10, -4 }, { 13273, 10, -4 }, { 15543, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 10, 10, 12, 14, 14, 16, 17, 18, 20 }, aid2 { 8, 12, 16, 15, 17, 18, 15, 20, 19, 21, 19, 21 } } } } } }, 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 { 539, 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 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 3 }, { 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 80000000000000914000001E00100000000C0CC1980432CE82C004008802A4D648008208002522 000888810E6CC80C2636CCB59B863B68E4F01148E9C79CCCA0CE00000040000800000000008000 100000000000000000'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-[(3-acetylanilino)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-[(3-acetylanilino)methylidene]-3,4-dihydro-2H-1-ben zopyran-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-[(3-acetylanilino)methylidene]chromene-2,4-d ione" }, { 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-[(3-acetylanilino)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-[[(3-ethanoylphenyl)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-[(3-acetylanilino)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/C18H13NO4/c1-11(20)12-5-4-6-13(9-12)19-10-15-17(2 1)14-7-2-3-8-16(14)23-18(15)22/h2-10,19H,1H3/b15-10+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QSVUQNPHTLRWSR-XNTDXEJSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 29, 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 "307.08445790" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H13NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "307.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)C1=CC(=CC=C1)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 "CC(=O)C1=CC(=CC=C1)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 { 725, 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 "307.08445790" } }, count { heavy-atom 23, 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 } } }