PC-Compounds ::= { { id { id cid 7373241 }, 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, 40, 41, 42, 43, 44, 45, 46 }, element { o, o, o, o, c, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 9, 9, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 12, 24, 8, 10, 12, 6, 8, 12, 27, 10, 11, 8, 9, 14, 10, 15, 13, 28, 19, 20, 16, 29, 17, 30, 17, 31, 32, 21, 22, 23, 21, 33, 22, 34, 35, 36, 25, 37, 38, 26, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, double, double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 12, below 27, parity any, type tetrahedral }, planar { left 6, ltop 5, lbottom 10, right 11, rtop 28, rbottom 13, parity opposite, 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, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 6358, 10, -3 }, { 6358, 10, -3 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 63509, 10, -4 }, { 63509, 10, -4 }, { 77998, 10, -4 }, { 77998, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 262, 10, -2 }, { 2, 10, 0 }, { 138, 10, -2 } }, y { { 3, 10, 0 }, { 3, 10, 0 }, { -1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 5, 10, -1 }, { 15, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { -0, 10, 0 }, { -0, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { 20347, 10, -4 }, { -347, 10, -4 }, { 15208, 10, -4 }, { 4792, 10, -4 }, { -3, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -4, 10, 0 }, { 35, 10, -1 }, { -45, 10, -1 }, { 45, 10, -1 }, { 212, 10, -2 }, { 31, 10, -2 }, { 26546, 10, -4 }, { -6546, 10, -4 }, { 18329, 10, -4 }, { 1671, 10, -4 }, { -119, 10, -2 }, { -119, 10, -2 }, { -281, 10, -2 }, { -281, 10, -2 }, { -45826, 10, -4 }, { -38923, 10, -4 }, { 36077, 10, -4 }, { 29174, 10, -4 }, { -39631, 10, -4 }, { -481, 10, -2 }, { -50369, 10, -4 }, { 45, 10, -1 }, { 512, 10, -2 }, { 45, 10, -1 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 7, 7, 9, 13, 13, 14, 15, 16, 18, 18, 19, 20 }, aid2 { 12, 9, 14, 15, 19, 20, 16, 17, 17, 21, 22, 21, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 583, 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 0 }, { 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 5 }, { 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 '00000371E07838000000000000000000000000000000000000003060 C0000000000000C14000001A00000000000D04A098023208800004008802A0D208000200002400 000888010000C808203688151082210024E0000889878BC8F08EC0000000001000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl (3Z)-3-[(4-ethylphenyl)methylene]-1,4-dioxo-tetralin-2-carboxylate" }, { 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 "(3Z)-3-[(4-ethylphenyl)methylidene]-1,4-dioxo-2-naphthalen ecarboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl (3Z)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl (3Z)-3-[(4-ethylphenyl)methylidene]-1,4-dioxonaphthalene-2-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl (3Z)-3-[(4-ethylphenyl)methylidene]-1,4-bis(oxidanylidene)naphthalene-2-carbo xylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3Z)-3-(4-ethylbenzylidene)-1,4-diketo-tetralin-2-carboxyl ic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H20O4/c1-3-14-9-11-15(12-10-14)13-18-19(22(25) 26-4-2)21(24)17-8-6-5-7-16(17)20(18)23/h5-13,19H,3-4H2,1-2H3/b18-13-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GINLAOXDNWKOQQ-AQTBWJFISA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 45, 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 "348.13615911" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H20O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CC=C(C=C1)C=C2C(C(=O)C3=CC=CC=C3C2=O)C(=O)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC1=CC=C(C=C1)/C=C\2/C(C(=O)C3=CC=CC=C3C2=O)C(=O)OCC" }, { 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 { 604, 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 "348.13615911" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }