PC-Compounds ::= { { id { id cid 70596489 }, 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 }, element { cl, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 18, 19 }, aid2 { 34, 15, 33, 15, 7, 8, 15, 20, 6, 9, 21, 22, 10, 23, 24, 9, 11, 10, 12, 13, 14, 16, 25, 17, 26, 18, 27, 19, 28, 18, 29, 19, 30, 31, 32 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 29747, 10, -4 }, { 26087, 10, -4 }, { 43408, 10, -4 }, { 34747, 10, -4 }, { 29747, 10, -4 }, { 39748, 10, -4 }, { 25738, 10, -4 }, { 43757, 10, -4 }, { 23513, 10, -4 }, { 45982, 10, -4 }, { 18212, 10, -4 }, { 51283, 10, -4 }, { 13608, 10, -4 }, { 55887, 10, -4 }, { 34747, 10, -4 }, { 8235, 10, -4 }, { 61259, 10, -4 }, { 5917, 10, -4 }, { 63578, 10, -4 }, { 39997, 10, -4 }, { 31127, 10, -4 }, { 24162, 10, -4 }, { 45334, 10, -4 }, { 38368, 10, -4 }, { 19662, 10, -4 }, { 49833, 10, -4 }, { 12298, 10, -4 }, { 57197, 10, -4 }, { 3707, 10, -4 }, { 65788, 10, -4 }, { 0, 10, 0 }, { 69495, 10, -4 }, { 26087, 10, -4 }, { 39748, 10, -4 } }, y { { 0, 10, 0 }, { 3172, 10, -3 }, { 3172, 10, -3 }, { 4672, 10, -3 }, { 68627, 10, -4 }, { 68627, 10, -4 }, { 51059, 10, -4 }, { 51059, 10, -4 }, { 60808, 10, -4 }, { 60808, 10, -4 }, { 43858, 10, -4 }, { 43857, 10, -4 }, { 64032, 10, -4 }, { 64032, 10, -4 }, { 3672, 10, -3 }, { 46851, 10, -4 }, { 46851, 10, -4 }, { 57006, 10, -4 }, { 57006, 10, -4 }, { 43422, 10, -4 }, { 74671, 10, -4 }, { 71317, 10, -4 }, { 71317, 10, -4 }, { 74671, 10, -4 }, { 37829, 10, -4 }, { 37829, 10, -4 }, { 70092, 10, -4 }, { 70092, 10, -4 }, { 42617, 10, -4 }, { 42616, 10, -4 }, { 58856, 10, -4 }, { 58856, 10, -4 }, { 2552, 10, -3 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 10, 11, 12, 13, 14, 16, 17 }, aid2 { 9, 11, 10, 12, 13, 14, 16, 17, 18, 19, 18, 19 } } } } } }, 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 { 288, 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 '00000371C07830000400000000000000000000000000000000003060 00000600000000014000001A00000800000D00809800300880000200880220D208000200002000 0008880100008808203280151080600024C00108880788C8E08E80000000001000000000000000 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 "tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2- 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-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenec arboxylic 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 "tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13 -hexaene-2-carboxylic 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 "tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2- 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 "tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2- 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 "tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2- 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/C16H14O2.ClH/c17-16(18)15-13-7-3-1-5-11(13)9-10-1 2-6-2-4-8-14(12)15;/h1-8,15H,9-10H2,(H,17,18);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FRNJQCPCBXHZNQ-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 "274.0760574" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H15ClO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "274.74" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2=CC=CC=C2C(C3=CC=CC=C31)C(=O)O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC2=CC=CC=C2C(C3=CC=CC=C31)C(=O)O.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 "274.0760574" } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }