PC-Compounds ::= { { id { id cid 161748 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 16, 16, 17, 17, 18, 19, 20, 22, 23, 23, 24, 25, 25, 25, 26, 26, 26 }, aid2 { 19, 25, 21, 26, 18, 43, 15, 22, 44, 7, 8, 27, 28, 9, 29, 30, 10, 31, 32, 14, 18, 15, 33, 34, 14, 16, 19, 13, 15, 35, 36, 17, 37, 38, 39, 20, 22, 20, 23, 21, 21, 40, 24, 24, 41, 42, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 2866, 10, -3 }, { 45806, 10, -4 }, { 62502, 10, -4 }, { 2866, 10, -3 }, { 71265, 10, -4 }, { 62779, 10, -4 }, { 71265, 10, -4 }, { 54293, 10, -4 }, { 78034, 10, -4 }, { 45806, 10, -4 }, { 71265, 10, -4 }, { 62779, 10, -4 }, { 54293, 10, -4 }, { 71265, 10, -4 }, { 45806, 10, -4 }, { 54293, 10, -4 }, { 45806, 10, -4 }, { 3732, 10, -3 }, { 54293, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45806, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 73385, 10, -4 }, { 7737, 10, -3 }, { 58793, 10, -4 }, { 66764, 10, -4 }, { 67594, 10, -4 }, { 77169, 10, -4 }, { 82609, 10, -4 }, { 82737, 10, -4 }, { 7737, 10, -3 }, { 73385, 10, -4 }, { 66764, 10, -4 }, { 58793, 10, -4 }, { 59662, 10, -4 }, { 59662, 10, -4 }, { 45806, 10, -4 }, { 31951, 10, -4 }, { 51176, 10, -4 }, { 23291, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 } }, y { { 1751, 10, -4 }, { -18048, 10, -4 }, { -27947, 10, -4 }, { 1153, 10, -3 }, { 11349, 10, -4 }, { -13048, 10, -4 }, { -17947, 10, -4 }, { -3249, 10, -4 }, { -13048, 10, -4 }, { 6223, 10, -4 }, { 1651, 10, -4 }, { 26148, 10, -4 }, { 31047, 10, -4 }, { -3249, 10, -4 }, { 16349, 10, -4 }, { 11449, 10, -4 }, { 26148, 10, -4 }, { -17947, 10, -4 }, { -3249, 10, -4 }, { 16349, 10, -4 }, { -13048, 10, -4 }, { 16349, 10, -4 }, { 31047, 10, -4 }, { 26148, 10, -4 }, { -3249, 10, -4 }, { -28048, 10, -4 }, { -18874, 10, -4 }, { -11971, 10, -4 }, { -22697, 10, -4 }, { -22697, 10, -4 }, { 1748, 10, -4 }, { -5142, 10, -4 }, { 2039, 10, -4 }, { 10263, 10, -4 }, { 25071, 10, -4 }, { 31974, 10, -4 }, { 35797, 10, -4 }, { 35797, 10, -4 }, { -149, 10, -4 }, { 13249, 10, -4 }, { 37247, 10, -4 }, { 29248, 10, -4 }, { -31047, 10, -4 }, { 14449, 10, -4 }, { 2121, 10, -4 }, { -6349, 10, -4 }, { -8618, 10, -4 }, { -28048, 10, -4 }, { -34248, 10, -4 }, { -28048, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 11, 11, 16, 16, 17, 17, 18, 19, 22, 23 }, aid2 { 14, 18, 14, 19, 20, 22, 20, 23, 21, 21, 24, 24 } } } } } }, 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 { 467, 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 2 }, { 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 2 }, { 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 00000000000000014000001A00000800000C048098023206800006008802A05200000208002020 000888010688880D273286311A80702325C0150BB807C8E8FC8EA0000308000840004000061000 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 "3,15-dihydroxy-16,17-dimethoxy-tricyclo[12.3.1.12,6]nonade ca-1(17),2,4,6(19),14(18),15-hexaen-9-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 "3,15-dihydroxy-16,17-dimethoxy-9-tricyclo[12.3.1.12,6]nona deca-1(17),2,4,6(19),14(18),15-hexaenone" }, { 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 "3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadeca-1(17),2,4,6(19),14(18),15-hexaen-9-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 "3,15-dihydroxy-16,17-dimethoxytricyclo[12.3.1.12,6]nonadec a-1(17),2,4,6(19),14(18),15-hexaen-9-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 "16,17-dimethoxy-3,15-bis(oxidanyl)tricyclo[12.3.1.12,6]non adeca-1(17),2,4,6(19),14(18),15-hexaen-9-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 "3,15-dihydroxy-16,17-dimethoxy-tricyclo[12.3.1.12,6]nonade ca-1(17),2,4,6(19),14(18),15-hexaen-9-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H24O5/c1-25-20-17-12-14(19(24)21(20)26-2)5-3-4 -6-15(22)9-7-13-8-10-18(23)16(17)11-13/h8,10-12,23-24H,3-7,9H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZTSNTUQTNQSIDC-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 { 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 "356.16237386" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H24O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "356.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C2C=C(CCCCC(=O)CCC3=CC2=C(C=C3)O)C(=C1OC)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=C2C=C(CCCCC(=O)CCC3=CC2=C(C=C3)O)C(=C1OC)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 { 76, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "356.16237386" } }, count { heavy-atom 26, 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 } } }