PC-Compounds ::= { { id { id cid 5289501 }, 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 { 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, 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, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 26, 54, 26, 5, 7, 9, 10, 6, 8, 11, 12, 6, 27, 28, 29, 30, 8, 13, 14, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 15, 43, 16, 44, 16, 17, 45, 18, 19, 46, 47, 48, 20, 49, 21, 22, 23, 50, 24, 51, 25, 52, 25, 53, 26 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 17, ltop 15, lbottom 18, right 19, rtop 49, rbottom 20, 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 { { 115884, 10, -4 }, { 107166, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 4626, 10, -3 }, { 4626, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63961, 10, -4 }, { 63923, 10, -4 }, { 72641, 10, -4 }, { 81282, 10, -4 }, { 89961, 10, -4 }, { 81243, 10, -4 }, { 98602, 10, -4 }, { 89884, 10, -4 }, { 98564, 10, -4 }, { 107205, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 18291, 10, -4 }, { 2056, 10, -3 }, { 2903, 10, -3 }, { 28291, 10, -4 }, { 3676, 10, -3 }, { 3903, 10, -3 }, { 2903, 10, -3 }, { 2056, 10, -3 }, { 18291, 10, -4 }, { 3903, 10, -3 }, { 3676, 10, -3 }, { 28291, 10, -4 }, { 46188, 10, -4 }, { 46188, 10, -4 }, { 60678, 10, -4 }, { 57723, 10, -4 }, { 63899, 10, -4 }, { 70123, 10, -4 }, { 72665, 10, -4 }, { 89985, 10, -4 }, { 75862, 10, -4 }, { 103984, 10, -4 }, { 8986, 10, -3 }, { 121241, 10, -4 } }, y { { -12068, 10, -4 }, { -27034, 10, -4 }, { -1626, 10, -4 }, { 18374, 10, -4 }, { 3374, 10, -4 }, { 13374, 10, -4 }, { 3374, 10, -4 }, { 13374, 10, -4 }, { -10286, 10, -4 }, { -10286, 10, -4 }, { 27034, 10, -4 }, { 27034, 10, -4 }, { -1973, 10, -4 }, { 18721, 10, -4 }, { 3166, 10, -4 }, { 13582, 10, -4 }, { -1868, 10, -4 }, { -11867, 10, -4 }, { 3099, 10, -4 }, { -1934, 10, -4 }, { 3032, 10, -4 }, { -11934, 10, -4 }, { -2001, 10, -4 }, { -16968, 10, -4 }, { -12001, 10, -4 }, { -17034, 10, -4 }, { 4451, 10, -4 }, { -2452, 10, -4 }, { 192, 10, -2 }, { 12297, 10, -4 }, { -7186, 10, -4 }, { -15656, 10, -4 }, { -13386, 10, -4 }, { -13386, 10, -4 }, { -15656, 10, -4 }, { -7186, 10, -4 }, { 30134, 10, -4 }, { 32404, 10, -4 }, { 23934, 10, -4 }, { 23934, 10, -4 }, { 32404, 10, -4 }, { 30134, 10, -4 }, { -8172, 10, -4 }, { 2492, 10, -3 }, { 16703, 10, -4 }, { -11844, 10, -4 }, { -18067, 10, -4 }, { -11891, 10, -4 }, { 9299, 10, -4 }, { 9232, 10, -4 }, { -15014, 10, -4 }, { 1078, 10, -4 }, { -23168, 10, -4 }, { -15188, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 13, 14, 15, 20, 20, 21, 22, 23, 24 }, aid2 { 8, 13, 14, 15, 16, 16, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 549, 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 2 }, { 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 3 }, { 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 '00000371E07830000000000000000000000000000000000000003060 C0000000000000C14000001A00000800000E00809800320880000200880220D208000200002400 000888010008C808263280151080710024C00108998788C8F08FC0000200001000008000040000 200000000000000000'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 "4-[(E)-2-(1,1,4,4-tetramethyltetralin-6-yl)prop-1-enyl]ben zoic 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 "4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)p rop-1-enyl]benzoic 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 "4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen -2-yl)prop-1-enyl]benzoic 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 "4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)p rop-1-enyl]benzoic 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 "4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)p rop-1-enyl]benzoic 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 "4-[(E)-2-(1,1,4,4-tetramethyltetralin-6-yl)prop-1-enyl]ben zoic 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/C24H28O2/c1-16(14-17-6-8-18(9-7-17)22(25)26)19-10 -11-20-21(15-19)24(4,5)13-12-23(20,2)3/h6-11,14-15H,12-13H2,1-5H3,(H,25,26)/b1 6-14+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FOIVPCKZDPCJJY-JQIJEIRASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 75, 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 "348.208930132" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H28O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "348.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(=CC1=CC=C(C=C1)C(=O)O)C2=CC3=C(C=C2)C(CCC3(C)C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C/C(=C\C1=CC=C(C=C1)C(=O)O)/C2=CC3=C(C=C2)C(CCC3(C)C)(C)C" }, { 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 "348.208930132" } }, 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 } } }