PC-Compounds ::= { { id { id cid 5999536 }, 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 }, element { f, f, f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 21, 22, 22, 23 }, aid2 { 19, 19, 19, 15, 6, 10, 25, 9, 12, 23, 9, 12, 14, 13, 11, 16, 17, 19, 15, 18, 24, 22, 26, 18, 20, 27, 21, 28, 29, 21, 30, 31, 23, 32, 33 }, order { single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, double, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 9, rtop 8, rbottom 13, parity same, type planar } }, 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 }, conformers { { x { { 2, 10, 0 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 72241, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 72241, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 72169, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 40611, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 86659, 10, -4 }, { 86659, 10, -4 } }, y { { 125, 10, -2 }, { 2616, 10, -3 }, { 884, 10, -3 }, { -375, 10, -2 }, { 75, 10, -2 }, { 25, 10, -2 }, { -27847, 10, -4 }, { -125, 10, -2 }, { -75, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { -225, 10, -2 }, { -125, 10, -2 }, { -7153, 10, -4 }, { -275, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { -225, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 375, 10, -2 }, { -12292, 10, -4 }, { -22708, 10, -4 }, { -94, 10, -2 }, { 44, 10, -2 }, { -954, 10, -4 }, { 194, 10, -2 }, { 356, 10, -2 }, { -256, 10, -2 }, { 356, 10, -2 }, { 437, 10, -2 }, { -9171, 10, -4 }, { -25829, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 10, 10, 11, 14, 16, 17, 20, 22 }, aid2 { 12, 23, 12, 14, 11, 16, 17, 22, 20, 21, 21, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 515, 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 7 }, { 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 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 '00000371C07B21800000000000000000000000000000000000003C40 8000000000000081C000001F00180000000C0CC19E143CC0926A1000A803B47744009284203702 2018D821B864D80820F2C095B1842108609800C8C9871888000E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[[2-(trifluoromethyl)phenyl]hydrazono]quinolin-8-one" }, { 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 "(5E)-5-[[2-(trifluoromethyl)phenyl]hydrazinylidene]-8-quin olinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[[2-(trifluoromethyl)phenyl]hydrazinylidene] quinolin-8-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[[2-(trifluoromethyl)phenyl]hydrazinylidene]quinoli n-8-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[[2-(trifluoromethyl)phenyl]hydrazinylidene]quinoli n-8-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(5E)-5-[[2-(trifluoromethyl)phenyl]hydrazono]quinolin-8-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H10F3N3O/c17-16(18,19)11-5-1-2-6-13(11)22-21-1 2-7-8-14(23)15-10(12)4-3-9-20-15/h1-9,22H/b21-12+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FYMDWFDOIKGAKH-CIAFOILYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 38, 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 "317.07759644" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H10F3N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "317.26" }, { 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(F)(F)F)NN=C2C=CC(=O)C3=C2C=CC=N3" }, { 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(F)(F)F)N/N=C/2\C=CC(=O)C3=C2C=CC=N3" }, { 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 { 544, 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 "317.07759644" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }