PC-Compounds ::= { { id { id cid 74627698 }, 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 { f, 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, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17 }, aid2 { 19, 20, 20, 20, 9, 13, 18, 8, 9, 18, 21, 11, 12, 10, 14, 22, 16, 23, 17, 24, 15, 20, 15, 25, 26, 19, 27, 19, 28 }, order { single, single, single, single, double, single, triple, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 18, 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 { { 2, 10, 0 }, { 97942, 10, -4 }, { 94282, 10, -4 }, { 84282, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 6001, 10, -3 }, { 57932, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 } }, y { { 2, 10, 0 }, { -5, 10, -1 }, { 866, 10, -3 }, { -866, 10, -3 }, { -0, 10, 0 }, { -2, 10, 0 }, { -0, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 15, 10, -1 }, { -0, 10, 0 }, { 15, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 15, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { -1, 10, 0 }, { 15, 10, -1 }, { 0, 10, 0 }, { -31, 10, -2 }, { 181, 10, -2 }, { -62, 10, -2 }, { 181, 10, -2 }, { 262, 10, -2 }, { 181, 10, -2 }, { 19, 10, -2 }, { 262, 10, -2 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 8, 8, 9, 10, 11, 12, 13, 14, 16, 17 }, aid2 { 9, 13, 18, 11, 12, 10, 14, 16, 17, 15, 15, 19, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 365, 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 6 }, { 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 '00000371C07301C00000000000000000000000000000000000003C40 0000000000000001C000001D00000000000D08811E18308092081000B007246244008280202102 2008982030649808A0E2C09191842008608000C8C80F1080C00E80000000000000000000000000 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 "(2S)-2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridyl]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 "(2S)-2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridinyl ]acetonitrile" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-(4-fluorophenyl)-2-[6-(trifluoromethyl)pyrid in-2-yl]acetonitrile" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-(4-fluorophenyl)-2-[6-(trifluoromethyl)pyridin-2-yl ]acetonitrile" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-(4-fluorophenyl)-2-[6-(trifluoromethyl)pyridin-2-yl ]ethanenitrile" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-(4-fluorophenyl)-2-[6-(trifluoromethyl)-2-pyridyl]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/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13 (20-12)14(16,17)18/h1-7,11H/t11-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DXQNDKQUHKVTTC-NSHDSACASA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 33, 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 "280.06236091" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H8F4N2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "280.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=NC(=C1)C(F)(F)F)C(C#N)C2=CC=C(C=C2)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=NC(=C1)C(F)(F)F)[C@@H](C#N)C2=CC=C(C=C2)F" }, { 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 "280.06236091" } }, 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 } } }