PC-Compounds ::= { { id { id cid 70580473 }, 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 }, element { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18 }, aid2 { 37, 10, 36, 10, 5, 6, 7, 8, 6, 9, 19, 10, 20, 21, 22, 23, 24, 25, 26, 14, 15, 12, 13, 16, 27, 13, 28, 29, 30, 31, 17, 32, 18, 33, 17, 18, 34, 35 }, order { single, single, single, double, single, single, 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, double, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 9, below 19, parity any, type tetrahedral }, tetrahedral { center 6, above 4, top 5, bottom 10, below 20, 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 }, conformers { { x { { 6672, 10, -3 }, { 4135, 10, -3 }, { 3269, 10, -3 }, { 1403, 10, -3 }, { 1903, 10, -3 }, { 2403, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 1903, 10, -3 }, { 3269, 10, -3 }, { 1903, 10, -3 }, { 1403, 10, -3 }, { 2403, 10, -3 }, { 10369, 10, -4 }, { 2769, 10, -3 }, { 1903, 10, -3 }, { 10369, 10, -4 }, { 2769, 10, -3 }, { 25018, 10, -4 }, { 22425, 10, -4 }, { 2023, 10, -3 }, { 1403, 10, -3 }, { 783, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 25018, 10, -4 }, { 8204, 10, -4 }, { 12953, 10, -4 }, { 25106, 10, -4 }, { 29856, 10, -4 }, { 5, 10, -1 }, { 33059, 10, -4 }, { 5, 10, -1 }, { 33059, 10, -4 }, { 4672, 10, -3 }, { 7672, 10, -3 } }, y { { 37313, 10, -4 }, { 63426, 10, -4 }, { 78426, 10, -4 }, { 63426, 10, -4 }, { 54766, 10, -4 }, { 63426, 10, -4 }, { 73426, 10, -4 }, { 58426, 10, -4 }, { 44766, 10, -4 }, { 68426, 10, -4 }, { 14766, 10, -4 }, { 6106, 10, -4 }, { 6106, 10, -4 }, { 39766, 10, -4 }, { 39766, 10, -4 }, { 24766, 10, -4 }, { 29766, 10, -4 }, { 29766, 10, -4 }, { 53161, 10, -4 }, { 69415, 10, -4 }, { 73426, 10, -4 }, { 79626, 10, -4 }, { 73426, 10, -4 }, { 63796, 10, -4 }, { 55326, 10, -4 }, { 53057, 10, -4 }, { 16371, 10, -4 }, { 8226, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 8226, 10, -4 }, { 42866, 10, -4 }, { 42866, 10, -4 }, { 26666, 10, -4 }, { 26666, 10, -4 }, { 66526, 10, -4 }, { 37313, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 9, 9, 14, 15, 16, 16 }, aid2 { 9, 10, 14, 15, 17, 18, 17, 18 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 322, 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 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 '00000371E07030000400000000000000000018300000000000003000 00000000000000010000001A00000800000F00809800320880000200880220D208000200002000 0008880100008808203280111080600024800008880788C8F08FC0000000000000008000000000 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-(4-cyclopropylphenyl)-2,2-dimethyl-cyclopropanecarboxyli c 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 "3-(4-cyclopropylphenyl)-2,2-dimethyl-1-cyclopropanecarboxy lic 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 "3-(4-cyclopropylphenyl)-2,2-dimethylcyclopropane-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 "3-(4-cyclopropylphenyl)-2,2-dimethylcyclopropane-1-carboxy lic 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 "3-(4-cyclopropylphenyl)-2,2-dimethyl-cyclopropane-1-carbox ylic 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 "3-(4-cyclopropylphenyl)-2,2-dimethyl-cyclopropanecarboxyli c 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/C15H18O2.ClH/c1-15(2)12(13(15)14(16)17)11-7-5-10( 6-8-11)9-3-4-9;/h5-9,12-13H,3-4H2,1-2H3,(H,16,17);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CKENUQMXGVHGAG-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 "266.1073575" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H19ClO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "266.76" }, { 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(C1C(=O)O)C2=CC=C(C=C2)C3CC3)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(C1C(=O)O)C2=CC=C(C=C2)C3CC3)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 "266.1073575" } }, count { heavy-atom 18, 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 } } }