PC-Compounds ::= { { id { id cid 23577107 }, 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 }, 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, 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, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25 }, aid2 { 19, 14, 45, 26, 51, 26, 6, 7, 8, 9, 10, 27, 28, 11, 29, 30, 12, 31, 32, 13, 14, 33, 34, 35, 36, 37, 38, 39, 40, 41, 15, 42, 16, 17, 18, 17, 43, 44, 19, 20, 21, 22, 46, 23, 47, 23, 48, 24, 25, 49, 26, 50 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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 24, ltop 23, lbottom 49, right 25, rtop 50, rbottom 26, 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 }, conformers { { x { { 5135, 10, -3 }, { 25369, 10, -4 }, { 111972, 10, -4 }, { 103312, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5269, 10, -3 }, { 3269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5769, 10, -3 }, { 2769, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 103312, 10, -4 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 51613, 10, -4 }, { 58516, 10, -4 }, { 26864, 10, -4 }, { 33766, 10, -4 }, { 5445, 10, -3 }, { 5672, 10, -3 }, { 4825, 10, -3 }, { 63059, 10, -4 }, { 6079, 10, -3 }, { 5232, 10, -3 }, { 33059, 10, -4 }, { 2459, 10, -3 }, { 2232, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 2, 10, 0 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 827, 10, -2 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 117341, 10, -4 } }, y { { -25, 10, -1 }, { 1, 10, 0 }, { -2, 10, 0 }, { -35, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { 35, 10, -1 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 29631, 10, -4 }, { 381, 10, -2 }, { 40369, 10, -4 }, { 2556, 10, -3 }, { 3403, 10, -3 }, { 3176, 10, -3 }, { 3176, 10, -3 }, { 3403, 10, -3 }, { 2556, 10, -3 }, { 81, 10, -2 }, { -81, 10, -2 }, { -162, 10, -2 }, { 69, 10, -2 }, { 12, 10, -2 }, { -312, 10, -2 }, { -69, 10, -2 }, { -312, 10, -2 }, { -138, 10, -2 }, { -231, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 13, 14, 15, 16, 18, 18, 19, 20, 21, 22 }, aid2 { 13, 14, 15, 16, 17, 17, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 478, 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 7 }, { 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 00000000000000014000001A02000800000E06809820320E80000200880220D208000200002025 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-(1,1-diethylpropyl)-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-ethylpentan-3-yl)-4-hydroxyphenyl] 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-ethylpentan-3-yl)-4-hydroxy phenyl]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-ethylpentan-3-yl)-4-hydroxyphenyl] 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-ethylpentan-3-yl)-4-oxidanyl-ph enyl]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-(1,1-diethylpropyl)-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/C22H25ClO3/c1-4-22(5-2,6-3)18-14-16(9-11-20(18)24 )17-10-7-15(13-19(17)23)8-12-21(25)26/h7-14,24H,4-6H2,1-3H3,(H,25,26)/b12-8+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "APBISRKAAZZLPB-XYOKQWHBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 71, 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 "372.1492223" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H25ClO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "372.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(CC)(CC)C1=C(C=CC(=C1)C2=C(C=C(C=C2)C=CC(=O)O)Cl)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(CC)(CC)C1=C(C=CC(=C1)C2=C(C=C(C=C2)/C=C/C(=O)O)Cl)O" }, { 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 "372.1492223" } }, count { heavy-atom 26, 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 } } }