PC-Compounds ::= { { id { id cid 16195303 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 13, 13, 14, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 7, 12, 10, 24, 12, 15, 21, 25, 7, 8, 11, 10, 9, 26, 12, 15, 13, 14, 27, 14, 28, 29, 17, 18, 19, 20, 18, 30, 31, 22, 32, 23, 33, 22, 23, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 15, lbottom 30, right 18, rtop 31, rbottom 16, 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 }, conformers { { x { { 4666, 10, -3 }, { 29176, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 20574, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 58612, 10, -4 }, { 7801, 10, -3 }, { 58612, 10, -4 }, { 86671, 10, -4 }, { 58612, 10, -4 }, { 86671, 10, -4 }, { 17413, 10, -4 }, { 15241, 10, -4 }, { 23736, 10, -4 }, { 84401, 10, -4 }, { 86671, 10, -4 }, { 78201, 10, -4 } }, y { { -32277, 10, -4 }, { -42623, 10, -4 }, { -32277, 10, -4 }, { -17277, 10, -4 }, { 42723, 10, -4 }, { -17277, 10, -4 }, { -27277, 10, -4 }, { -12277, 10, -4 }, { -17277, 10, -4 }, { -32624, 10, -4 }, { -1193, 10, -3 }, { -27277, 10, -4 }, { -27485, 10, -4 }, { -17069, 10, -4 }, { -12277, 10, -4 }, { 12723, 10, -4 }, { -2277, 10, -4 }, { 2723, 10, -4 }, { 17723, 10, -4 }, { 17723, 10, -4 }, { 32723, 10, -4 }, { 27723, 10, -4 }, { 27723, 10, -4 }, { -47723, 10, -4 }, { 47723, 10, -4 }, { -6077, 10, -4 }, { -5731, 10, -4 }, { -30606, 10, -4 }, { -13948, 10, -4 }, { 823, 10, -4 }, { -377, 10, -4 }, { 14623, 10, -4 }, { 14623, 10, -4 }, { 30823, 10, -4 }, { 30823, 10, -4 }, { -4239, 10, -3 }, { -50885, 10, -4 }, { -53056, 10, -4 }, { 42354, 10, -4 }, { 50823, 10, -4 }, { 53092, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 6, 7, 8, 9, 10, 11, 13, 16, 16, 19, 20, 21, 21 }, aid2 { 7, 12, 7, 8, 11, 10, 9, 12, 13, 14, 14, 19, 20, 22, 23, 22, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 556, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07838000000000000000000000000000000000000003060 80000000000000814000001A00000000000C04809802320E800004008802A0D208000208002020 000888010688C80D26368C311A823A22A4E0110AA98780C0300E20000100000840004000020000 108000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]chromen-2 -one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-methoxy-3-[(E)-3-(4-methoxyphenyl)-1-oxoprop-2-enyl]-1-b enzopyran-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]ch romen-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]chromen-2 -one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-methoxy-3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]chromen-2 -one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "8-methoxy-3-[(E)-3-(4-methoxyphenyl)acryloyl]coumarin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H16O5/c1-23-15-9-6-13(7-10-15)8-11-17(21)16-12 -14-4-3-5-18(24-2)19(14)25-20(16)22/h3-12H,1-2H3/b11-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CLBLWDSQANNIBO-DHZHZOJOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "336.09977361" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H16O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "336.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)C=CC(=O)C2=CC3=C(C(=CC=C3)OC)OC2=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)/C=C/C(=O)C2=CC3=C(C(=CC=C3)OC)OC2=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 618, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "336.09977361" } }, count { heavy-atom 25, 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 } } }