PC-Compounds ::= { { id { id cid 1483169 }, 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 }, element { cl, f, f, f, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 20 }, aid2 { 15, 18, 18, 18, 8, 15, 19, 8, 9, 19, 21, 10, 13, 14, 12, 22, 12, 15, 18, 23, 16, 24, 17, 25, 20, 26, 20, 27, 28 }, order { single, single, single, single, double, single, triple, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 19, below 21, parity clockwise, 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 }, conformers { { x { { 80622, 10, -4 }, { 89282, 10, -4 }, { 75622, 10, -4 }, { 85622, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 5135, 10, -3 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -433, 10, -3 }, { 2067, 10, -3 }, { 2433, 10, -3 }, { 701, 10, -3 }, { -433, 10, -3 }, { -2433, 10, -3 }, { -433, 10, -3 }, { 67, 10, -3 }, { 67, 10, -3 }, { 1067, 10, -3 }, { 1067, 10, -3 }, { 1567, 10, -3 }, { 1067, 10, -3 }, { -433, 10, -3 }, { 67, 10, -3 }, { 1567, 10, -3 }, { 67, 10, -3 }, { 1567, 10, -3 }, { -1433, 10, -3 }, { 1067, 10, -3 }, { -743, 10, -3 }, { 1377, 10, -3 }, { 2187, 10, -3 }, { 1377, 10, -3 }, { -1053, 10, -3 }, { 2187, 10, -3 }, { -243, 10, -3 }, { 1377, 10, -3 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 8, 9, 9, 10, 11, 11, 13, 14, 16, 17 }, aid2 { 8, 15, 19, 10, 13, 14, 12, 12, 15, 16, 17, 20, 20 } } } } } }, 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 { 37, 10, 1 } }, { 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 5 }, { 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 0 }, { 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 2 }, { 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 '00000371C07301800400000000000000000000000000000000003C40 0000000000000001C000001D02000000000D0A811E30308092081000B007246244008280202106 2008982030669808A0E2C19391842008608000C8C80F1080C00E80000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-[6-chloro-5-(trifluoromethyl)-2-pyridyl]-2-phenyl-a cetonitrile" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-[6-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-phenyl acetonitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]-2 -phenylacetonitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-[6-chloro-5-(trifluoromethyl)pyridin-2-yl]-2-phenyl acetonitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-[6-chloranyl-5-(trifluoromethyl)pyridin-2-yl]-2-phe nyl-ethanenitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2R)-2-[6-chloro-5-(trifluoromethyl)-2-pyridyl]-2-phenyl-a cetonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C14H8ClF3N2/c15-13-11(14(16,17)18)6-7-12(20-13)10 (8-19)9-4-2-1-3-5-9/h1-7,10H/t10-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WLRHOIHJYAPIMF-SNVBAGLBSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.0328104" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H8ClF3N2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.67" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)C(C#N)C2=NC(=C(C=C2)C(F)(F)F)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)[C@@H](C#N)C2=NC(=C(C=C2)C(F)(F)F)Cl" }, { 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 { 367, 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 "296.0328104" } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }