PC-Compounds ::= { { id { id cid 70660448 }, 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 }, 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, 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, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24 }, aid2 { 25, 47, 25, 5, 6, 7, 8, 9, 13, 26, 10, 12, 27, 8, 11, 9, 28, 29, 30, 31, 32, 33, 11, 14, 34, 15, 16, 35, 36, 37, 17, 18, 19, 38, 20, 39, 22, 40, 23, 41, 21, 25, 21, 42, 43, 24, 44, 24, 45, 46 }, order { single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 8, top 9, bottom 13, below 26, parity any, type tetrahedral }, tetrahedral { center 5, above 3, top 10, bottom 12, below 27, parity any, type tetrahedral } }, 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 }, conformers { { x { { 84333, 10, -4 }, { 87905, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 61279, 10, -4 }, { 55443, 10, -4 }, { 5855, 10, -3 }, { 2, 10, 0 }, { 71279, 10, -4 }, { 68335, 10, -4 }, { 51871, 10, -4 }, { 76279, 10, -4 }, { 76279, 10, -4 }, { 71441, 10, -4 }, { 54978, 10, -4 }, { 64763, 10, -4 }, { 86279, 10, -4 }, { 86279, 10, -4 }, { 91279, 10, -4 }, { 81226, 10, -4 }, { 2866, 10, -3 }, { 61568, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 57369, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 72475, 10, -4 }, { 45804, 10, -4 }, { 73179, 10, -4 }, { 73179, 10, -4 }, { 50837, 10, -4 }, { 66689, 10, -4 }, { 89379, 10, -4 }, { 89379, 10, -4 }, { 97479, 10, -4 }, { 904, 10, -2 } }, y { { 24704, 10, -4 }, { 7756, 10, -4 }, { -10983, 10, -4 }, { -20983, 10, -4 }, { -7936, 10, -4 }, { -20983, 10, -4 }, { -5983, 10, -4 }, { -25983, 10, -4 }, { -10983, 10, -4 }, { -15983, 10, -4 }, { -2403, 10, -3 }, { 157, 10, -3 }, { -25983, 10, -4 }, { -15983, 10, -4 }, { 3632, 10, -4 }, { 9013, 10, -4 }, { -7323, 10, -4 }, { -24643, 10, -4 }, { 13137, 10, -4 }, { 18518, 10, -4 }, { 2058, 10, -3 }, { -7323, 10, -4 }, { -24643, 10, -4 }, { -15983, 10, -4 }, { 15199, 10, -4 }, { -27183, 10, -4 }, { -6974, 10, -4 }, { -1233, 10, -4 }, { -1233, 10, -4 }, { -30732, 10, -4 }, { -30732, 10, -4 }, { -5157, 10, -4 }, { -1206, 10, -3 }, { -29924, 10, -4 }, { -20614, 10, -4 }, { -29083, 10, -4 }, { -31352, 10, -4 }, { -983, 10, -4 }, { 7734, 10, -4 }, { -1953, 10, -4 }, { -30013, 10, -4 }, { 23132, 10, -4 }, { 26473, 10, -4 }, { -1953, 10, -4 }, { -30013, 10, -4 }, { -15983, 10, -4 }, { 25983, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 5, 12, 12, 14, 14, 15, 16, 17, 18, 19, 20, 22, 23 }, aid2 { 13, 12, 15, 16, 17, 18, 19, 20, 22, 23, 21, 21, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 579, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07830000000000000000000000000000001000000003060 80000000000040014000001A00000800000D00809800320880000200880220D208000200002400 000888010008C808263280151080710024C00108998788C8F08E80000200000000000000040000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(5-methyl-2-phenyl-4,5,6,7-tetrahydro-1H-inden-1-yl)benz oic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(5-methyl-2-phenyl-4,5,6,7-tetrahydro-1H-inden-1-yl)benz oic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(5-methyl-2-phenyl-4,5,6,7-tetrahydro-1H-inden-1- yl)benzoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(5-methyl-2-phenyl-4,5,6,7-tetrahydro-1H-inden-1-yl)benz oic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(5-methyl-2-phenyl-4,5,6,7-tetrahydro-1H-inden-1-yl)benz oic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(5-methyl-2-phenyl-4,5,6,7-tetrahydro-1H-inden-1-yl)benz oic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H22O2/c1-15-10-11-20-19(12-15)14-21(16-6-3-2-4 -7-16)22(20)17-8-5-9-18(13-17)23(24)25/h2-9,13-15,22H,10-12H2,1H3,(H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UCSUTOGVMGIOSO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 48, 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 "330.161979940" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H22O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCC2=C(C1)C=C(C2C3=CC(=CC=C3)C(=O)O)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1CCC2=C(C1)C=C(C2C3=CC(=CC=C3)C(=O)O)C4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 373, 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 "330.161979940" } }, count { heavy-atom 25, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }