PC-Compounds ::= { { id { id cid 70677953 }, 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, 47, 48, 49, 50, 51, 52, 53 }, 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, c, h, h, h, h, h, h, 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, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 17, 17, 17, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 27, 27, 27 }, aid2 { 10, 18, 14, 25, 18, 21, 27, 6, 7, 28, 29, 8, 30, 31, 11, 13, 12, 32, 33, 10, 14, 16, 11, 34, 20, 35, 36, 14, 37, 16, 17, 18, 38, 19, 39, 40, 21, 22, 41, 42, 43, 23, 24, 44, 26, 45, 26, 46, 47, 48, 49, 50, 51, 52, 53 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, 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, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 89942, 10, -4 }, { 72458, 10, -4 }, { 107263, 10, -4 }, { 124583, 10, -4 }, { 54641, 10, -4 }, { 45961, 10, -4 }, { 63282, 10, -4 }, { 3732, 10, -3 }, { 81282, 10, -4 }, { 81282, 10, -4 }, { 72342, 10, -4 }, { 28641, 10, -4 }, { 63282, 10, -4 }, { 72342, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 107263, 10, -4 }, { 98602, 10, -4 }, { 107263, 10, -4 }, { 2, 10, 0 }, { 115923, 10, -4 }, { 98602, 10, -4 }, { 115923, 10, -4 }, { 98602, 10, -4 }, { 63856, 10, -4 }, { 107263, 10, -4 }, { 133243, 10, -4 }, { 50674, 10, -4 }, { 58644, 10, -4 }, { 49928, 10, -4 }, { 41958, 10, -4 }, { 33353, 10, -4 }, { 41324, 10, -4 }, { 72414, 10, -4 }, { 32608, 10, -4 }, { 24637, 10, -4 }, { 57924, 10, -4 }, { 89942, 10, -4 }, { 109383, 10, -4 }, { 113368, 10, -4 }, { 16879, 10, -4 }, { 14643, 10, -4 }, { 23121, 10, -4 }, { 93233, 10, -4 }, { 121292, 10, -4 }, { 93233, 10, -4 }, { 67018, 10, -4 }, { 58523, 10, -4 }, { 60694, 10, -4 }, { 107263, 10, -4 }, { 136343, 10, -4 }, { 138613, 10, -4 }, { 130143, 10, -4 } }, y { { -24812, 10, -4 }, { 5533, 10, -4 }, { -24812, 10, -4 }, { 5188, 10, -4 }, { -25054, 10, -4 }, { -20087, 10, -4 }, { -20021, 10, -4 }, { -25121, 10, -4 }, { -9812, 10, -4 }, { -19812, 10, -4 }, { -25159, 10, -4 }, { -20154, 10, -4 }, { -9604, 10, -4 }, { -4466, 10, -4 }, { -9812, 10, -4 }, { -4812, 10, -4 }, { -4812, 10, -4 }, { -19812, 10, -4 }, { 5188, 10, -4 }, { -25188, 10, -4 }, { 10188, 10, -4 }, { 10188, 10, -4 }, { 20188, 10, -4 }, { 20188, 10, -4 }, { 10633, 10, -4 }, { 25188, 10, -4 }, { 10188, 10, -4 }, { -29819, 10, -4 }, { -29788, 10, -4 }, { -15323, 10, -4 }, { -15353, 10, -4 }, { -29886, 10, -4 }, { -29855, 10, -4 }, { -31359, 10, -4 }, { -15389, 10, -4 }, { -1542, 10, -3 }, { -6484, 10, -4 }, { 1388, 10, -4 }, { -10639, 10, -4 }, { -3736, 10, -4 }, { -1983, 10, -3 }, { -28308, 10, -4 }, { -30545, 10, -4 }, { 7088, 10, -4 }, { 23288, 10, -4 }, { 23288, 10, -4 }, { 15966, 10, -4 }, { 13795, 10, -4 }, { 53, 10, -2 }, { 31388, 10, -4 }, { 4818, 10, -4 }, { 13288, 10, -4 }, { 15557, 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, 9, 9, 9, 10, 13, 15, 15, 19, 19, 21, 22, 23, 24 }, aid2 { 10, 18, 11, 13, 10, 14, 16, 11, 14, 16, 18, 21, 22, 23, 24, 26, 26 } } } } } }, 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 { 515, 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 4 }, { 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 8 }, { 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 80000000000000814000001A00000000000C04809802320E80000400880220D208000208002020 000888010608C80C273284311A823A20A5C01508A98788ECFCCE40000108000800008000021000 100000000000000000'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 "5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentyl-chromen-2-o ne" }, { 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 "5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentyl-1-benzopyra n-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 "5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-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 "5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentylchromen-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 "5-methoxy-3-[(2-methoxyphenyl)methyl]-7-pentyl-chromen-2-o ne" }, { 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 "7-amyl-5-methoxy-3-o-anisyl-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/C23H26O4/c1-4-5-6-9-16-12-21(26-3)19-15-18(23(24) 27-22(19)13-16)14-17-10-7-8-11-20(17)25-2/h7-8,10-13,15H,4-6,9,14H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VZYCAUIYIZSPQY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 62, 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 "366.18310931" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H26O4" }, { 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 "CCCCCC1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3OC)C(=C1)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCC1=CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3OC)C(=C1)OC" }, { 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 { 448, 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 "366.18310931" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }