PC-Compounds ::= { { id { id cid 7309015 }, 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, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 16, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 8, 17, 12, 39, 15, 22, 26, 24, 27, 17, 8, 10, 11, 9, 12, 15, 14, 16, 13, 28, 13, 29, 17, 30, 19, 31, 32, 33, 20, 21, 23, 20, 34, 35, 22, 36, 24, 25, 37, 25, 38, 40, 41, 42, 43, 44, 45 }, order { single, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 19, ltop 15, lbottom 34, right 20, rtop 18, rbottom 35, 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, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 6029, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77991, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6029, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 6935, 10, -3 }, { 4269, 10, -3 }, { 60174, 10, -4 }, { 6935, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 74708, 10, -4 }, { 66374, 10, -4 }, { 60102, 10, -4 }, { 53974, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 2, 10, 0 }, { 74231, 10, -4 }, { 827, 10, -2 }, { 80431, 10, -4 }, { 62471, 10, -4 }, { 68671, 10, -4 }, { 74871, 10, -4 } }, y { { 1198, 10, -3 }, { 12327, 10, -4 }, { -2673, 10, -4 }, { -12673, 10, -4 }, { -32673, 10, -4 }, { 12086, 10, -4 }, { 27327, 10, -4 }, { 17327, 10, -4 }, { 12327, 10, -4 }, { 32674, 10, -4 }, { 32327, 10, -4 }, { 17327, 10, -4 }, { 27327, 10, -4 }, { 27535, 10, -4 }, { 2327, 10, -4 }, { 42673, 10, -4 }, { 17119, 10, -4 }, { -17673, 10, -4 }, { -2673, 10, -4 }, { -12673, 10, -4 }, { -12673, 10, -4 }, { -17673, 10, -4 }, { -27673, 10, -4 }, { -27673, 10, -4 }, { -32673, 10, -4 }, { -17673, 10, -4 }, { -42673, 10, -4 }, { 38527, 10, -4 }, { 30427, 10, -4 }, { 30656, 10, -4 }, { 42745, 10, -4 }, { 48873, 10, -4 }, { 42601, 10, -4 }, { 427, 10, -4 }, { -15773, 10, -4 }, { -6473, 10, -4 }, { -30773, 10, -4 }, { -38873, 10, -4 }, { 15427, 10, -4 }, { -23042, 10, -4 }, { -20773, 10, -4 }, { -12304, 10, -4 }, { -42673, 10, -4 }, { -48873, 10, -4 }, { -42673, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 7, 8, 9, 10, 11, 12, 14, 18, 18, 21, 22, 23, 24 }, aid2 { 8, 17, 8, 10, 11, 9, 12, 14, 13, 13, 17, 21, 23, 22, 24, 25, 25 } } } } } }, 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 { 624, 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 6 }, { 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 1 }, { 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 80000000000000814000001A00000800000C04809802320E800006008802A0D208000208002420 000888010688C80D273686351A827B62A5E0150AB98788E8FC8E20000308000840004000061000 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-[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7-hydroxy-4-me thyl-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-[(Z)-3-(3,4-dimethoxyphenyl)-1-oxoprop-2-enyl]-7-hydroxy -4-methyl-1-benzopyran-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-[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7-hydro xy-4-methylchromen-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-[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-7-hydroxy-4-me thylchromen-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-[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-methyl-7-oxi danyl-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-[(Z)-3-(3,4-dimethoxyphenyl)acryloyl]-7-hydroxy-4-methyl -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/C21H18O6/c1-12-10-19(24)27-21-14(12)6-8-16(23)20( 21)15(22)7-4-13-5-9-17(25-2)18(11-13)26-3/h4-11,23H,1-3H3/b7-4-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UJNOJIPDRNVLCM-DAXSKMNVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 37, 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 "366.11033829" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H18O6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "366.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=O)OC2=C1C=CC(=C2C(=O)C=CC3=CC(=C(C=C3)OC)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=O)OC2=C1C=CC(=C2C(=O)/C=C\C3=CC(=C(C=C3)OC)OC)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 { 821, 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 "366.11033829" } }, count { heavy-atom 27, 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 } } }