PC-Compounds ::= { { id { id cid 23577110 }, 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 { cl, 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, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30 }, aid2 { 24, 18, 54, 31, 60, 31, 9, 10, 12, 15, 9, 11, 13, 16, 10, 11, 14, 17, 12, 13, 14, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 18, 19, 21, 20, 51, 22, 23, 22, 52, 53, 24, 25, 26, 27, 55, 28, 56, 28, 57, 29, 30, 58, 31, 59 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 9, top 10, bottom 12, below 15, parity any, type tetrahedral }, tetrahedral { center 6, above 9, top 11, bottom 13, below 16, parity any, type tetrahedral }, planar { left 29, ltop 28, lbottom 58, right 30, rtop 59, rbottom 31, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, conformers { { x { { 2, 10, 0 }, { 26378, 10, -4 }, { 32941, 10, -4 }, { 49671, 10, -4 }, { 6242, 10, -3 }, { 54058, 10, -4 }, { 45696, 10, -4 }, { 47148, 10, -4 }, { 6242, 10, -3 }, { 54058, 10, -4 }, { 45696, 10, -4 }, { 56204, 10, -4 }, { 47148, 10, -4 }, { 37328, 10, -4 }, { 69491, 10, -4 }, { 54058, 10, -4 }, { 38625, 10, -4 }, { 28966, 10, -4 }, { 41213, 10, -4 }, { 34142, 10, -4 }, { 21895, 10, -4 }, { 24483, 10, -4 }, { 3673, 10, -3 }, { 29659, 10, -4 }, { 4639, 10, -3 }, { 32247, 10, -4 }, { 48978, 10, -4 }, { 41907, 10, -4 }, { 44495, 10, -4 }, { 37424, 10, -4 }, { 40012, 10, -4 }, { 52456, 10, -4 }, { 68526, 10, -4 }, { 64541, 10, -4 }, { 50359, 10, -4 }, { 57758, 10, -4 }, { 43576, 10, -4 }, { 3959, 10, -3 }, { 5311, 10, -3 }, { 61456, 10, -4 }, { 43711, 10, -4 }, { 41213, 10, -4 }, { 32516, 10, -4 }, { 35397, 10, -4 }, { 65107, 10, -4 }, { 73876, 10, -4 }, { 73875, 10, -4 }, { 60258, 10, -4 }, { 54058, 10, -4 }, { 47858, 10, -4 }, { 47202, 10, -4 }, { 15906, 10, -4 }, { 20099, 10, -4 }, { 20389, 10, -4 }, { 50774, 10, -4 }, { 27863, 10, -4 }, { 54966, 10, -4 }, { 50484, 10, -4 }, { 31435, 10, -4 }, { 34545, 10, -4 } }, y { { -3611, 10, -4 }, { -46731, 10, -4 }, { 44685, 10, -4 }, { 40202, 10, -4 }, { -41555, 10, -4 }, { -27072, 10, -4 }, { -41555, 10, -4 }, { -45906, 10, -4 }, { -31899, 10, -4 }, { -44582, 10, -4 }, { -31899, 10, -4 }, { -50674, 10, -4 }, { -35453, 10, -4 }, { -46382, 10, -4 }, { -48626, 10, -4 }, { -17072, 10, -4 }, { -34484, 10, -4 }, { -37072, 10, -4 }, { -24824, 10, -4 }, { -17753, 10, -4 }, { -30001, 10, -4 }, { -20342, 10, -4 }, { -8094, 10, -4 }, { -1023, 10, -4 }, { -5506, 10, -4 }, { 8636, 10, -4 }, { 4153, 10, -4 }, { 11224, 10, -4 }, { 20884, 10, -4 }, { 27955, 10, -4 }, { 37614, 10, -4 }, { -42702, 10, -4 }, { -32976, 10, -4 }, { -26073, 10, -4 }, { -49558, 10, -4 }, { -49558, 10, -4 }, { -26073, 10, -4 }, { -32976, 10, -4 }, { -56046, 10, -4 }, { -53969, 10, -4 }, { -30292, 10, -4 }, { -37248, 10, -4 }, { -42474, 10, -4 }, { -52274, 10, -4 }, { -5301, 10, -3 }, { -5301, 10, -3 }, { -44242, 10, -4 }, { -17072, 10, -4 }, { -10872, 10, -4 }, { -17072, 10, -4 }, { -2322, 10, -3 }, { -31606, 10, -4 }, { -15958, 10, -4 }, { -48336, 10, -4 }, { -989, 10, -3 }, { 1302, 10, -3 }, { 5758, 10, -4 }, { 22488, 10, -4 }, { 2635, 10, -3 }, { 50674, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 17, 17, 18, 19, 20, 21, 23, 23, 24, 25, 26, 27 }, aid2 { 15, 16, 18, 19, 21, 20, 22, 22, 24, 25, 26, 27, 28, 28 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 729, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07830000400000000000000000000000000000000003060 C1830000000000014000001A02000800000F06809820320E80000200880220D208000200002025 00088800060AC808262283131280700024C01108998780C0F00FE000022000090000C000044000 120000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-[3-chloro-4-[3-(3,5-dimethyl-1-adamantyl)-4-hydroxy- phenyl]phenyl]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-[3-chloro-4-[3-(3,5-dimethyl-1-adamantyl)-4-hydroxyp henyl]phenyl]-2-propenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-[3-chloro-4-[3-(3,5-dimethyl-1-adamantyl)-4-h ydroxyphenyl]phenyl]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-[3-chloro-4-[3-(3,5-dimethyl-1-adamantyl)-4-hydroxyp henyl]phenyl]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-[3-chloranyl-4-[3-(3,5-dimethyl-1-adamantyl)-4-oxida nyl-phenyl]phenyl]prop-2-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-3-[3-chloro-4-[3-(3,5-dimethyl-1-adamantyl)-4-hydroxy- phenyl]phenyl]acrylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C27H29ClO3/c1-25-11-18-12-26(2,14-25)16-27(13-18, 15-25)21-10-19(5-7-23(21)29)20-6-3-17(9-22(20)28)4-8-24(30)31/h3-10,18,29H,11- 16H2,1-2H3,(H,30,31)/b8-4+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DIXYWCRPNNUEHU-XBXARRHUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 8, 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 "436.1805225" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H29ClO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC12CC3CC(C1)(CC(C3)(C2)C4=C(C=CC(=C4)C5=C(C=C(C=C5)C=CC(= O)O)Cl)O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC12CC3CC(C1)(CC(C3)(C2)C4=C(C=CC(=C4)C5=C(C=C(C=C5)/C=C/C (=O)O)Cl)O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 575, 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 "436.1805225" } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }