PC-Compounds ::= { { id { id cid 70564442 }, 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 }, element { ca, 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, h, h, h }, radical { { aid 1, type triplet } } }, bonds { aid1 { 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 14, 35, 14, 5, 12, 14, 18, 8, 9, 7, 10, 11, 13, 19, 20, 10, 21, 11, 22, 23, 24, 25, 26, 27, 15, 28, 16, 17, 29, 30, 31, 32, 33, 34 }, order { single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 12, bottom 14, 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, 33, 34, 35 }, conformers { { x { { 6001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 2481, 10, -3 }, { 28796, 10, -4 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 866, 10, -3 }, { 3672, 10, -3 }, { 1713, 10, -3 }, { 866, 10, -3 }, { 1093, 10, -3 }, { 866, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 1959, 10, -3 }, { 28059, 10, -4 }, { 2579, 10, -3 }, { 3672, 10, -3 } }, y { { 39235, 10, -4 }, { 80369, 10, -4 }, { 65369, 10, -4 }, { 65369, 10, -4 }, { 55369, 10, -4 }, { 35369, 10, -4 }, { 25369, 10, -4 }, { 50369, 10, -4 }, { 50369, 10, -4 }, { 40369, 10, -4 }, { 40369, 10, -4 }, { 70369, 10, -4 }, { 20369, 10, -4 }, { 70369, 10, -4 }, { 10369, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 71569, 10, -4 }, { 19543, 10, -4 }, { 26446, 10, -4 }, { 53469, 10, -4 }, { 53469, 10, -4 }, { 37269, 10, -4 }, { 37269, 10, -4 }, { 75739, 10, -4 }, { 73469, 10, -4 }, { 65, 10, -1 }, { 23469, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 10739, 10, -4 }, { 83469, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 5, 5, 6, 6, 8, 9 }, aid2 { 12, 8, 9, 10, 11, 10, 11 } } } } } }, 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 { 256, 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 2 }, { 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 1 }, { 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 4 }, { 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 '00000371E07030000000080000000000000000000000000000003000 00000000000000010000001A00000800000D00809800320880000200880220D208000200002000 0008880100008808203280151080600024C00108880788C8E08EC0000000000000008000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H18O2.Ca/c1-10(2)4-5-12-6-8-13(9-7-12)11(3)14( 15)16;/h4,6-9,11H,5H2,1-3H3,(H,15,16);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LTQOWYHLNZOQLA-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 "258.0932707" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H18CaO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "258.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC=C(C=C1)CC=C(C)C)C(=O)O.[Ca]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC=C(C=C1)CC=C(C)C)C(=O)O.[Ca]" }, { 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 { 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 "258.0932707" } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }