PC-Compounds ::= { { id { id cid 70543645 }, 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 }, element { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17 }, aid2 { 32, 11, 29, 11, 5, 6, 7, 8, 6, 9, 10, 11, 18, 12, 14, 13, 19, 20, 21, 22, 23, 24, 25, 13, 15, 26, 16, 27, 17, 28, 17, 30, 31 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 7, below 8, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 5, bottom 11, below 18, 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 }, conformers { { x { { 20799, 10, -4 }, { 27188, 10, -4 }, { 14316, 10, -4 }, { 32868, 10, -4 }, { 403, 10, -2 }, { 30789, 10, -4 }, { 23358, 10, -4 }, { 38746, 10, -4 }, { 4339, 10, -3 }, { 46991, 10, -4 }, { 24098, 10, -4 }, { 23358, 10, -4 }, { 32868, 10, -4 }, { 14418, 10, -4 }, { 14418, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 34166, 10, -4 }, { 44946, 10, -4 }, { 37493, 10, -4 }, { 45306, 10, -4 }, { 49286, 10, -4 }, { 51598, 10, -4 }, { 51139, 10, -4 }, { 42383, 10, -4 }, { 34784, 10, -4 }, { 1449, 10, -3 }, { 1449, 10, -3 }, { 23039, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 30799, 10, -4 } }, y { { 0, 10, 0 }, { 29897, 10, -4 }, { 41486, 10, -4 }, { 5662, 10, -3 }, { 49929, 10, -4 }, { 46839, 10, -4 }, { 5971, 10, -3 }, { 6471, 10, -3 }, { 40418, 10, -4 }, { 5736, 10, -3 }, { 39407, 10, -4 }, { 6971, 10, -3 }, { 728, 10, -2 }, { 54364, 10, -4 }, { 75057, 10, -4 }, { 59502, 10, -4 }, { 69918, 10, -4 }, { 41639, 10, -4 }, { 6471, 10, -3 }, { 38502, 10, -4 }, { 34522, 10, -4 }, { 42334, 10, -4 }, { 53212, 10, -4 }, { 61968, 10, -4 }, { 61509, 10, -4 }, { 78697, 10, -4 }, { 48164, 10, -4 }, { 81256, 10, -4 }, { 25289, 10, -4 }, { 56381, 10, -4 }, { 73039, 10, -4 }, { 0, 10, 0 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 6, 7, 7, 12, 14, 15, 16 }, aid2 { 8, 11, 12, 14, 15, 16, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 369, 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 2 }, { 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 1 }, { 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 '00000371C07030000400000000000000000018000001000000003000 00000000000040010000001A00000800000F00809800320880000200880220D208000200002000 0008880100008808203280111080600024800008880788C8F08F80000000001000000000000000 200000000000000000'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 "2,2-dimethylspiro[cyclopropane-3,1'-indene]-1-carboxylic acid;hydrochloride" }, { 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 "2,2-dimethyl-1-spiro[cyclopropane-3,1'-indene]carboxylic acid;hydrochloride" }, { 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 "2,2-dimethylspiro[cyclopropane-3,1'-indene]-1-carboxy lic acid;hydrochloride" }, { 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 "2,2-dimethylspiro[cyclopropane-3,1'-indene]-1-carboxylic acid;hydrochloride" }, { 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 "2,2-dimethylspiro[cyclopropane-3,1'-indene]-1-carboxylic acid;hydrochloride" }, { 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 "2,2-dimethylspiro[cyclopropane-3,1'-indene]-1-carboxylic acid;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H14O2.ClH/c1-13(2)11(12(15)16)14(13)8-7-9-5-3- 4-6-10(9)14;/h3-8,11H,1-2H3,(H,15,16);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FZKQLNRIAWDPIE-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "250.0760574" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H15ClO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "250.72" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C(C12C=CC3=CC=CC=C23)C(=O)O)C.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C(C12C=CC3=CC=CC=C23)C(=O)O)C.Cl" }, { 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 "250.0760574" } }, count { heavy-atom 17, 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 2, tautomers -1 } } }