PC-Compounds ::= { { id { id cid 9866186 }, 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 }, 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, 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, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28 }, aid2 { 22, 16, 48, 29, 54, 29, 9, 10, 11, 15, 9, 12, 13, 30, 10, 12, 14, 31, 11, 13, 14, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 16, 17, 19, 18, 45, 20, 21, 20, 46, 47, 22, 23, 24, 25, 49, 26, 50, 26, 51, 27, 28, 52, 29, 53 }, 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, 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 { planar { left 27, ltop 26, lbottom 52, right 28, rtop 53, rbottom 29, 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 }, conformers { { x { { 71962, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 88984, 10, -4 }, { 7226, 10, -3 }, { 73711, 10, -4 }, { 88984, 10, -4 }, { 7226, 10, -3 }, { 73711, 10, -4 }, { 80622, 10, -4 }, { 82768, 10, -4 }, { 63892, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 94908, 10, -4 }, { 77336, 10, -4 }, { 7237, 10, -3 }, { 9509, 10, -3 }, { 91104, 10, -4 }, { 70139, 10, -4 }, { 66154, 10, -4 }, { 70275, 10, -4 }, { 67777, 10, -4 }, { 76922, 10, -4 }, { 84322, 10, -4 }, { 88019, 10, -4 }, { 79674, 10, -4 }, { 59079, 10, -4 }, { 6196, 10, -3 }, { 66592, 10, -4 }, { 94652, 10, -4 }, { 80622, 10, -4 }, { 103312, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 31951, 10, -4 }, { 4269, 10, -3 }, { 23291, 10, -4 } }, y { { 20251, 10, -4 }, { -14749, 10, -4 }, { 45251, 10, -4 }, { 30251, 10, -4 }, { -24749, 10, -4 }, { -39232, 10, -4 }, { -39232, 10, -4 }, { -43583, 10, -4 }, { -29577, 10, -4 }, { -29577, 10, -4 }, { -3313, 10, -3 }, { -4226, 10, -3 }, { -48351, 10, -4 }, { -4406, 10, -3 }, { -14749, 10, -4 }, { -9749, 10, -4 }, { -9749, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 15251, 10, -4 }, { 251, 10, -4 }, { 20251, 10, -4 }, { 5251, 10, -4 }, { 15251, 10, -4 }, { 20251, 10, -4 }, { 30251, 10, -4 }, { 35251, 10, -4 }, { -41059, 10, -4 }, { -35672, 10, -4 }, { -49636, 10, -4 }, { -30653, 10, -4 }, { -2375, 10, -3 }, { -2375, 10, -3 }, { -30653, 10, -4 }, { -2797, 10, -3 }, { -34925, 10, -4 }, { -47235, 10, -4 }, { -47235, 10, -4 }, { -51646, 10, -4 }, { -53724, 10, -4 }, { -40151, 10, -4 }, { -49951, 10, -4 }, { -12849, 10, -4 }, { 3351, 10, -4 }, { 11451, 10, -4 }, { -11649, 10, -4 }, { -5949, 10, -4 }, { 26451, 10, -4 }, { 2151, 10, -4 }, { 17151, 10, -4 }, { 33351, 10, -4 }, { 48351, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 17, 18, 19, 21, 21, 22, 23, 24, 25 }, aid2 { 16, 17, 19, 18, 20, 20, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 617, 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 3 }, { 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 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 "2021.10.14" }, value binary '00000371E07830000400000000000000000000000000000000003060 C1830000000000014000001A02000800000F06809820300E80000200880220D208000200002025 00088800060AC808262283131280700024C01108998780C0F00FE000022000090000C000044000 120000000000000000'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 "(E)-3-[4-[3-(1-adamantyl)-4-hydroxy-phenyl]-3-chloro-pheny l]prop-2-enoic acid" }, { 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 "(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl] -2-propenoic acid" }, { 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 "(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chloro phenyl]prop-2-enoic acid" }, { 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 "(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl] prop-2-enoic acid" }, { 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 "(E)-3-[4-[3-(1-adamantyl)-4-oxidanyl-phenyl]-3-chloranyl-p henyl]prop-2-enoic acid" }, { 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 "(E)-3-[4-[3-(1-adamantyl)-4-hydroxy-phenyl]-3-chloro-pheny l]acrylic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H25ClO3/c26-22-10-15(2-6-24(28)29)1-4-20(22)19 -3-5-23(27)21(11-19)25-12-16-7-17(13-25)9-18(8-16)14-25/h1-6,10-11,16-18,27H,7 -9,12-14H2,(H,28,29)/b6-2+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZUIMAMHUQKPCBR-QHHAFSJGSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 72, 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 "408.1492223" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H25ClO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=C(C=C(C=C5)C=CC(=O)O) Cl)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=C(C=C(C=C5)/C=C/C(=O) O)Cl)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 { 575, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "408.1492223" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }