PC-Compounds ::= { { id { id cid 69766331 }, 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 }, 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, 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, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 24 }, aid2 { 7, 17, 10, 38, 12, 39, 14, 17, 23, 24, 8, 11, 25, 9, 26, 27, 10, 28, 29, 12, 30, 13, 31, 32, 14, 33, 15, 34, 35, 16, 16, 36, 37, 18, 19, 20, 21, 40, 22, 41, 23, 42, 23, 43, 44, 45, 46 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 11, below 25, parity any, type tetrahedral }, tetrahedral { center 10, above 2, top 9, bottom 12, below 30, parity any, type tetrahedral }, tetrahedral { center 12, above 3, top 10, bottom 14, below 33, parity any, type tetrahedral }, planar { left 15, ltop 13, lbottom 36, right 16, rtop 37, rbottom 14, 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, 42, 43, 44, 45, 46 }, conformers { { x { { 71962, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 123923, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 80622, 10, -4 }, { 115263, 10, -4 }, { 89282, 10, -4 }, { 115263, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 93957, 10, -4 }, { 101928, 10, -4 }, { 111972, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 120632, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 93957, 10, -4 }, { 106603, 10, -4 }, { 101233, 10, -4 }, { 129292, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 56, 10, -2 }, { 156, 10, -2 }, { 56, 10, -2 }, { -144, 10, -2 }, { -94, 10, -2 }, { 206, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { -94, 10, -2 }, { 6, 10, -2 }, { -144, 10, -2 }, { -94, 10, -2 }, { -94, 10, -2 }, { -144, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { 6, 10, -2 }, { 156, 10, -2 }, { 56, 10, -2 }, { 206, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { 68, 10, -2 }, { 1035, 10, -3 }, { 1035, 10, -3 }, { -4149, 10, -4 }, { -4149, 10, -4 }, { 87, 10, -2 }, { -8323, 10, -4 }, { -15226, 10, -4 }, { -25, 10, -2 }, { -1915, 10, -3 }, { -1915, 10, -3 }, { -4651, 10, -4 }, { -206, 10, -2 }, { 187, 10, -2 }, { 25, 10, -2 }, { -56, 10, -2 }, { 187, 10, -2 }, { 25, 10, -2 }, { 268, 10, -2 }, { 20969, 10, -4 }, { 125, 10, -2 }, { 10231, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 10, 12, 18, 18, 19, 20, 21, 22 }, aid2 { 1, 2, 3, 19, 20, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 452, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 4 }, { 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 "2021.05.07" }, value binary '00000371E07838000000000000000000000000000000000000003000 00000000000000810000001A00000800000C14A09802320E800006008802A0D208020208002420 000888014608C80D363684351A82712024E01109A987C8ECACCE20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(4E)-7,8-dihydroxy-6-oxo-cyclodec-4-en-1-yl] 4-methoxybenzoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-methoxybenzoic acid [(4E)-7,8-dihydroxy-6-oxo-1-cyclodec-4-enyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(4E)-7,8-dihydroxy-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(4E)-7,8-dihydroxy-6-oxocyclodec-4-en-1-yl] 4-methoxybenzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[(4E)-7,8-bis(oxidanyl)-6-oxidanylidene-cyclodec-4-en-1-yl ] 4-methoxybenzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "4-methoxybenzoic acid [(4E)-7,8-dihydroxy-6-keto-cyclodec-4-en-1-yl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H22O6/c1-23-13-8-6-12(7-9-13)18(22)24-14-4-2-3 -5-15(19)17(21)16(20)11-10-14/h3,5-9,14,16-17,20-21H,2,4,10-11H2,1H3/b5-3+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "USWHTRCVJADPPJ-HWKANZROSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.14163842" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H22O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "334.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C(=O)OC2CCC=CC(=O)C(C(CC2)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C(=O)OC2CC/C=C/C(=O)C(C(CC2)O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 931, 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 "334.14163842" } }, count { heavy-atom 24, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }