PC-Compounds ::= { { id { id cid 25023779 }, 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 }, element { cl, f, 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 } }, bonds { aid1 { 1, 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, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28 }, aid2 { 22, 17, 29, 53, 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, 18, 45, 19, 20, 21, 20, 46, 47, 22, 23, 24, 25, 48, 26, 49, 26, 50, 27, 28, 51, 29, 52 }, order { 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, double, double, single, 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 51, right 28, rtop 52, 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 }, conformers { { x { { 45981, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 3732, 10, -3 }, { 45682, 10, -4 }, { 28958, 10, -4 }, { 3041, 10, -3 }, { 45682, 10, -4 }, { 28958, 10, -4 }, { 3041, 10, -3 }, { 3732, 10, -3 }, { 39466, 10, -4 }, { 2059, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71961, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 51607, 10, -4 }, { 34034, 10, -4 }, { 29069, 10, -4 }, { 51788, 10, -4 }, { 47803, 10, -4 }, { 26838, 10, -4 }, { 22853, 10, -4 }, { 26973, 10, -4 }, { 24475, 10, -4 }, { 33621, 10, -4 }, { 4102, 10, -3 }, { 36372, 10, -4 }, { 44718, 10, -4 }, { 15778, 10, -4 }, { 18659, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 75252, 10, -4 }, { 94651, 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 }, { -23751, 10, -4 }, { -23751, 10, -4 }, { -30653, 10, -4 }, { -2797, 10, -3 }, { -34925, 10, -4 }, { -47235, 10, -4 }, { -47235, 10, -4 }, { -53724, 10, -4 }, { -51647, 10, -4 }, { -40151, 10, -4 }, { -49951, 10, -4 }, { -12849, 10, -4 }, { 3351, 10, -4 }, { 11451, 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, 18, 19, 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 { 62, 10, 1 } }, { 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 1 }, { 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 '00000371E07831000400000000000000000000000000000000003060 C1830000000000014000001B02000800000F02809828300880000200880220D208000200002005 000888000002C80824228113108030002080000899870080C00FC0000220000100008000044000 020000000000000000'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-fluoro-phenyl]-3-chloro-phenyl ]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-fluorophenyl]-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-fluorophenyl]-3-chlorop henyl]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-fluorophenyl]-3-chlorophenyl]p rop-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-fluoranyl-phenyl]-3-chloranyl- phenyl]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-fluoro-phenyl]-3-chloro-phenyl ]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/C25H24ClFO2/c26-22-10-15(2-6-24(28)29)1-4-20(22)1 9-3-5-23(27)21(11-19)25-12-16-7-17(13-25)9-18(8-16)14-25/h1-6,10-11,16-18H,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 "PMDPBRYUGWJNJE-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 { 76, 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 "410.1448859" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H24ClFO2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "410.9" }, { 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)F" }, { 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)F" }, { 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 { 373, 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 "410.1448859" } }, 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 } } }