PC-Compounds ::= { { id { id cid 69423539 }, 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, 54, 55, 56, 57, 58, 59, 60 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 7, 13, 11, 19, 17, 51, 18, 20, 17, 26, 8, 9, 10, 11, 33, 34, 12, 35, 36, 14, 37, 17, 38, 15, 39, 16, 40, 41, 15, 42, 43, 18, 44, 45, 46, 47, 48, 49, 50, 21, 22, 24, 52, 25, 53, 24, 25, 26, 54, 55, 27, 28, 29, 30, 56, 31, 57, 32, 58, 32, 59, 60 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 9, below 10, parity any, type tetrahedral }, tetrahedral { center 11, above 2, top 8, bottom 17, below 38, parity clockwise, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 11, 10, 0 }, { 135, 10, -1 }, { 145, 10, -1 }, { 8, 10, 0 }, { 13, 10, 0 }, { 35, 10, -1 }, { 115, 10, -1 }, { 12, 10, 0 }, { 10634, 10, -3 }, { 12366, 10, -3 }, { 13, 10, 0 }, { 10634, 10, -3 }, { 1, 10, 1 }, { 12366, 10, -3 }, { 115, 10, -1 }, { 95, 10, -1 }, { 135, 10, -1 }, { 85, 10, -1 }, { 145, 10, -1 }, { 7, 10, 0 }, { 65, 10, -1 }, { 65, 10, -1 }, { 5, 10, 0 }, { 55, 10, -1 }, { 55, 10, -1 }, { 4, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 121077, 10, -4 }, { 114174, 10, -4 }, { 104219, 10, -4 }, { 100234, 10, -4 }, { 12903, 10, -3 }, { 1362, 10, -2 }, { 10097, 10, -3 }, { 94174, 10, -4 }, { 101077, 10, -4 }, { 12903, 10, -3 }, { 115, 10, -1 }, { 100826, 10, -4 }, { 93923, 10, -4 }, { 79174, 10, -4 }, { 86077, 10, -4 }, { 145, 10, -1 }, { 1512, 10, -2 }, { 145, 10, -1 }, { 1481, 10, -2 }, { 681, 10, -2 }, { 681, 10, -2 }, { 519, 10, -2 }, { 519, 10, -2 }, { 219, 10, -2 }, { 462, 10, -2 }, { 138, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 } }, y { { -7321, 10, -4 }, { -15981, 10, -4 }, { 134, 10, -3 }, { 1, 10, 0 }, { 1, 10, 0 }, { 134, 10, -3 }, { -15981, 10, -4 }, { -7321, 10, -4 }, { -20981, 10, -4 }, { -20981, 10, -4 }, { -7321, 10, -4 }, { -30981, 10, -4 }, { -7321, 10, -4 }, { -30981, 10, -4 }, { -35981, 10, -4 }, { 134, 10, -3 }, { 134, 10, -3 }, { 134, 10, -3 }, { -15981, 10, -4 }, { 1, 10, 0 }, { 134, 10, -3 }, { 1866, 10, -3 }, { 1, 10, 0 }, { 134, 10, -3 }, { 1866, 10, -3 }, { 1, 10, 0 }, { 1866, 10, -3 }, { 1866, 10, -3 }, { 2732, 10, -3 }, { 2732, 10, -3 }, { 35981, 10, -4 }, { 35981, 10, -4 }, { -1215, 10, -4 }, { -52, 10, -2 }, { -15155, 10, -4 }, { -22057, 10, -4 }, { -17881, 10, -4 }, { -7321, 10, -4 }, { -34081, 10, -4 }, { -9441, 10, -4 }, { -13426, 10, -4 }, { -34081, 10, -4 }, { -42181, 10, -4 }, { 346, 10, -3 }, { 7446, 10, -4 }, { -781, 10, -4 }, { -4766, 10, -4 }, { -22181, 10, -4 }, { -15981, 10, -4 }, { -9781, 10, -4 }, { 6709, 10, -4 }, { -403, 10, -3 }, { 2403, 10, -3 }, { -403, 10, -3 }, { 2403, 10, -3 }, { 13291, 10, -4 }, { 2732, 10, -3 }, { 2732, 10, -3 }, { 4135, 10, -3 }, { 4135, 10, -3 } }, style { annotation { wavy, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 11, 20, 20, 21, 22, 23, 23, 27, 27, 28, 29, 30, 31 }, aid2 { 8, 2, 21, 22, 24, 25, 24, 25, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 657, 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 1 }, { 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 12 }, { 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 '00000371E07838000000000000000000000000000000000000003060 80000000000000014000001A00000800000C54A09802320E800006008802A0D208020208002420 000888014608C80D263284351E827920A5C0110BA987CACCE0CE20000000000000004000000000 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 "(2S)-3-[1-[3-(4-benzoylphenoxy)propoxy]cyclohexa-2,4-dien- 1-yl]-2-methoxy-propanoic acid" }, { 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 "(2S)-3-[1-[3-(4-benzoylphenoxy)propoxy]-1-cyclohexa-2,4-di enyl]-2-methoxypropanoic acid" }, { 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 "(2S)-3-[1-[3-(4-benzoylphenoxy)propoxy]cyclohexa-2, 4-dien-1-yl]-2-methoxypropanoic acid" }, { 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 "(2S)-3-[1-[3-(4-benzoylphenoxy)propoxy]cyclohexa-2,4-dien- 1-yl]-2-methoxypropanoic acid" }, { 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 "(2S)-2-methoxy-3-[1-[3-[4-(phenylcarbonyl)phenoxy]propoxy] cyclohexa-2,4-dien-1-yl]propanoic acid" }, { 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 "(2S)-3-[1-[3-(4-benzoylphenoxy)propoxy]cyclohexa-2,4-dien- 1-yl]-2-methoxy-propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H28O6/c1-30-23(25(28)29)19-26(15-6-3-7-16-26)3 2-18-8-17-31-22-13-11-21(12-14-22)24(27)20-9-4-2-5-10-20/h2-7,9-15,23H,8,16-19 H2,1H3,(H,28,29)/t23-,26?/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JZZNUOUWXITIPW-ZZHFZYNASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 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 "436.18858861" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H28O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "436.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC(CC1(CC=CC=C1)OCCCOC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)C(=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 "CO[C@@H](CC1(CC=CC=C1)OCCCOC2=CC=C(C=C2)C(=O)C3=CC=CC=C3)C (=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 { 821, 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 "436.18858861" } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }