PC-Compounds ::= { { id { id cid 72678432 }, 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 }, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 11, 13, 19, 22, 20, 23, 21, 24, 8, 11, 13, 8, 9, 25, 26, 27, 28, 10, 29, 30, 12, 31, 12, 32, 15, 16, 17, 18, 16, 33, 34, 20, 35, 19, 36, 21, 21, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 13, lbottom 33, right 16, rtop 14, rbottom 34, parity any, 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 }, conformers { { x { { 2, 10, 0 }, { 28168, 10, -4 }, { 80129, 10, -4 }, { 62809, 10, -4 }, { 80129, 10, -4 }, { 36828, 10, -4 }, { 48063, 10, -4 }, { 45838, 10, -4 }, { 41828, 10, -4 }, { 31828, 10, -4 }, { 27818, 10, -4 }, { 25593, 10, -4 }, { 36828, 10, -4 }, { 54149, 10, -4 }, { 45488, 10, -4 }, { 45488, 10, -4 }, { 54149, 10, -4 }, { 62809, 10, -4 }, { 71469, 10, -4 }, { 62809, 10, -4 }, { 71469, 10, -4 }, { 80129, 10, -4 }, { 54149, 10, -4 }, { 80129, 10, -4 }, { 53649, 10, -4 }, { 51928, 10, -4 }, { 47217, 10, -4 }, { 52038, 10, -4 }, { 47414, 10, -4 }, { 40448, 10, -4 }, { 29138, 10, -4 }, { 19549, 10, -4 }, { 50858, 10, -4 }, { 40119, 10, -4 }, { 48779, 10, -4 }, { 62809, 10, -4 }, { 86329, 10, -4 }, { 80129, 10, -4 }, { 73929, 10, -4 }, { 51048, 10, -4 }, { 48779, 10, -4 }, { 57248, 10, -4 }, { 73929, 10, -4 }, { 80129, 10, -4 }, { 86329, 10, -4 } }, y { { 17151, 10, -4 }, { 4047, 10, -4 }, { -5953, 10, -4 }, { -35953, 10, -4 }, { -25953, 10, -4 }, { 19047, 10, -4 }, { 33135, 10, -4 }, { 23386, 10, -4 }, { 40953, 10, -4 }, { 40953, 10, -4 }, { 23386, 10, -4 }, { 33135, 10, -4 }, { 9047, 10, -4 }, { -10953, 10, -4 }, { 4047, 10, -4 }, { -5953, 10, -4 }, { -20953, 10, -4 }, { -5953, 10, -4 }, { -10953, 10, -4 }, { -25953, 10, -4 }, { -20953, 10, -4 }, { 4047, 10, -4 }, { -40953, 10, -4 }, { -35953, 10, -4 }, { 30445, 10, -4 }, { 37982, 10, -4 }, { 17341, 10, -4 }, { 23386, 10, -4 }, { 43643, 10, -4 }, { 46998, 10, -4 }, { 46539, 10, -4 }, { 34514, 10, -4 }, { 7147, 10, -4 }, { -9053, 10, -4 }, { -24053, 10, -4 }, { 247, 10, -4 }, { 4047, 10, -4 }, { 10247, 10, -4 }, { 4047, 10, -4 }, { -35584, 10, -4 }, { -44053, 10, -4 }, { -46323, 10, -4 }, { -35953, 10, -4 }, { -42153, 10, -4 }, { -35953, 10, -4 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 17, 18, 19, 20 }, aid2 { 17, 18, 16, 20, 19, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 488, 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 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 '00000371E07A38000000000000000000000000000000000000003000 00000400000000010000001E00000000000C04C198063206830004008802215210008208002020 000888000E88C80D272284B11A84302225C6358AA98780E01C0E20000108000040004000021000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H- azepin-7-one" }, { 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 "1-[1-oxo-3-(3,4,5-trimethoxyphenyl)prop-2-enyl]-3,4-dihydr o-2H-azepin-7-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H-azepin-7-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H- azepin-7-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-3,4-dihydro-2H- azepin-7-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[3-(3,4,5-trimethoxyphenyl)acryloyl]-3,4-dihydro-2H-azep in-7-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C18H21NO5/c1-22-14-11-13(12-15(23-2)18(14)24-3)8- 9-17(21)19-10-6-4-5-7-16(19)20/h5,7-9,11-12H,4,6,10H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FQRKTLQLLNVYMI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 24, 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 "331.14197277" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H21NO5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "331.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC=CC2=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(=CC(=C1OC)OC)C=CC(=O)N2CCCC=CC2=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 { 651, 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 "331.14197277" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }