PC-Compounds ::= { { id { id cid 52916074 }, 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 }, element { cl, f, f, f, o, n, 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 }, charge { { aid 1, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23 }, aid2 { 24, 24, 24, 22, 39, 7, 11, 13, 8, 25, 26, 9, 27, 28, 15, 16, 11, 12, 18, 29, 14, 19, 14, 30, 31, 17, 32, 20, 33, 21, 24, 22, 34, 23, 35, 21, 36, 37, 23, 38 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, double, single, single, single, 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, 35, 36, 37, 38, 39 }, conformers { { x { { 52462, 10, -4 }, { 109965, 10, -4 }, { 106304, 10, -4 }, { 96304, 10, -4 }, { 5381, 10, -4 }, { 49343, 10, -4 }, { 58003, 10, -4 }, { 66663, 10, -4 }, { 75324, 10, -4 }, { 32022, 10, -4 }, { 40682, 10, -4 }, { 32022, 10, -4 }, { 49343, 10, -4 }, { 40682, 10, -4 }, { 83984, 10, -4 }, { 75324, 10, -4 }, { 92644, 10, -4 }, { 23083, 10, -4 }, { 23083, 10, -4 }, { 83984, 10, -4 }, { 92644, 10, -4 }, { 14022, 10, -4 }, { 14022, 10, -4 }, { 101304, 10, -4 }, { 54018, 10, -4 }, { 61988, 10, -4 }, { 70649, 10, -4 }, { 62678, 10, -4 }, { 40682, 10, -4 }, { 54712, 10, -4 }, { 40682, 10, -4 }, { 83984, 10, -4 }, { 69954, 10, -4 }, { 23154, 10, -4 }, { 23154, 10, -4 }, { 83984, 10, -4 }, { 98013, 10, -4 }, { 8665, 10, -4 }, { 0, 10, 0 } }, y { { 0, 10, 0 }, { 56408, 10, -4 }, { 42748, 10, -4 }, { 60068, 10, -4 }, { 46167, 10, -4 }, { 51408, 10, -4 }, { 46408, 10, -4 }, { 51408, 10, -4 }, { 46408, 10, -4 }, { 51408, 10, -4 }, { 46408, 10, -4 }, { 61408, 10, -4 }, { 61408, 10, -4 }, { 66408, 10, -4 }, { 51408, 10, -4 }, { 36408, 10, -4 }, { 46408, 10, -4 }, { 46062, 10, -4 }, { 66755, 10, -4 }, { 31408, 10, -4 }, { 36408, 10, -4 }, { 512, 10, -2 }, { 61616, 10, -4 }, { 51408, 10, -4 }, { 41659, 10, -4 }, { 41659, 10, -4 }, { 56158, 10, -4 }, { 56158, 10, -4 }, { 40208, 10, -4 }, { 64508, 10, -4 }, { 72608, 10, -4 }, { 57608, 10, -4 }, { 33308, 10, -4 }, { 39862, 10, -4 }, { 72954, 10, -4 }, { 25208, 10, -4 }, { 33308, 10, -4 }, { 64737, 10, -4 }, { 49246, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 9, 9, 10, 10, 10, 12, 12, 13, 15, 16, 17, 18, 19, 20, 22 }, aid2 { 11, 13, 15, 16, 11, 12, 18, 14, 19, 14, 17, 20, 21, 22, 23, 21, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 387, 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 5 }, { 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 '00000371C07A21800400000000000000000000000000000000003C60 80000000000000B1F400001F00000800000C04C19A143C86D30C1200A002306744008280203122 2008D8203E6C980826E2C2919384700864C011C8D807B0C0D00EA0000300001000004000060000 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-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7- ol;chloride" }, { 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-[3-(trifluoromethyl)phenyl]ethyl]-7-isoquinolin-2-ium ol;chloride" }, { 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-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7- ol;chloride" }, { 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-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7- ol;chloride" }, { 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-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7- ol;chloride" }, { 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-[3-(trifluoromethyl)phenyl]ethyl]isoquinolin-2-ium-7- ol;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H14F3NO.ClH/c19-18(20,21)16-3-1-2-13(10-16)6-8 -22-9-7-14-4-5-17(23)11-15(14)12-22;/h1-5,7,9-12H,6,8H2;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UZEFKYXIICIIEK-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 "353.0794263" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H15ClF3NO" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "353.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)C(F)(F)F)CC[N+]2=CC3=C(C=CC(=C3)O)C=C2.[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CC(=C1)C(F)(F)F)CC[N+]2=CC3=C(C=CC(=C3)O)C=C2.[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 { 241, 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 "353.0794263" } }, count { heavy-atom 24, 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 } } }