PC-Compounds ::= { { id { id cid 636986 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16 }, aid2 { 5, 14, 8, 10, 30, 17, 31, 6, 7, 8, 9, 18, 19, 11, 20, 21, 10, 10, 22, 12, 13, 15, 23, 16, 24, 25, 26, 27, 17, 28, 17, 29 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 7, bottom 6, below 8, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { 29889, 10, -4 }, { 41933, 10, -4 }, { 61808, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 4232, 10, -3 }, { 2866, 10, -3 }, { 44012, 10, -4 }, { 52102, 10, -4 }, { 53147, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 20378, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 36656, 10, -4 }, { 44236, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 5671, 10, -3 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 18463, 10, -4 }, { 14482, 10, -4 }, { 22294, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 67177, 10, -4 }, { 23291, 10, -4 } }, y { { 22135, 10, -4 }, { 32656, 10, -4 }, { 23808, 10, -4 }, { -29556, 10, -4 }, { 15443, 10, -4 }, { 6783, 10, -4 }, { 10443, 10, -4 }, { 22875, 10, -4 }, { 8862, 10, -4 }, { 18808, 10, -4 }, { 444, 10, -4 }, { -4556, 10, -4 }, { -4556, 10, -4 }, { 19045, 10, -4 }, { -14557, 10, -4 }, { -14557, 10, -4 }, { -19556, 10, -4 }, { 4262, 10, -4 }, { 887, 10, -4 }, { 1627, 10, -3 }, { 9367, 10, -4 }, { 4714, 10, -4 }, { -1456, 10, -4 }, { -1456, 10, -4 }, { 24941, 10, -4 }, { 17129, 10, -4 }, { 13148, 10, -4 }, { -17656, 10, -4 }, { -17656, 10, -4 }, { 20708, 10, -4 }, { -32656, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 11, 11, 12, 13, 15, 16 }, aid2 { 1, 12, 13, 15, 16, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 328, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 3 }, { 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 '00000371C07038000000000000000000000000000001000000003000 00000000000000010000001A00000800000C448098023206800006008802A05200020200002020 000888014608C808263282111680700025C01108998788C8F08E20000000000000004000000000 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 "(5R)-2-hydroxy-5-[(4-hydroxyphenyl)methyl]-5-methoxy-cyclo pent-2-en-1-one" }, { 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 "(5R)-2-hydroxy-5-[(4-hydroxyphenyl)methyl]-5-methoxy-1-cyc lopent-2-enone" }, { 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 "(5R)-2-hydroxy-5-[(4-hydroxyphenyl)methyl]-5-methox ycyclopent-2-en-1-one" }, { 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 "(5R)-2-hydroxy-5-[(4-hydroxyphenyl)methyl]-5-methoxycyclop ent-2-en-1-one" }, { 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 "(5R)-5-[(4-hydroxyphenyl)methyl]-5-methoxy-2-oxidanyl-cycl opent-2-en-1-one" }, { 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 "(5R)-2-hydroxy-5-(4-hydroxybenzyl)-5-methoxy-cyclopent-2-e n-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H14O4/c1-17-13(7-6-11(15)12(13)16)8-9-2-4-10(1 4)5-3-9/h2-6,14-15H,7-8H2,1H3/t13-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UJDWQMHSONZRPQ-CYBMUJFWSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "234.08920892" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H14O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "234.25" }, { 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(C1=O)O)CC2=CC=C(C=C2)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CO[C@]1(CC=C(C1=O)O)CC2=CC=C(C=C2)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 { 668, 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 "234.08920892" } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }