PC-Compounds ::= { { id { id cid 6858523 }, 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 }, element { cl, f, f, f, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 17, 17, 19 }, aid2 { 18, 20, 20, 20, 21, 30, 22, 31, 21, 22, 10, 16, 28, 14, 16, 19, 13, 14, 23, 24, 21, 25, 26, 22, 17, 19, 20, 18, 18, 27, 29 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single } }, stereo { planar { left 10, ltop -1, lbottom 9, right 14, rtop 12, rbottom 22, 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 }, conformers { { x { { 5135, 10, -3 }, { 94651, 10, -4 }, { 90991, 10, -4 }, { 80991, 10, -4 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 36584, 10, -4 }, { 40569, 10, -4 }, { 57456, 10, -4 }, { 53471, 10, -4 }, { 68671, 10, -4 }, { 45981, 10, -4 }, { 827, 10, -2 }, { 6001, 10, -3 }, { 2, 10, 0 } }, y { { 3127, 10, -3 }, { 3627, 10, -3 }, { 2261, 10, -3 }, { 3993, 10, -3 }, { -3373, 10, -3 }, { -373, 10, -3 }, { -3373, 10, -3 }, { 1127, 10, -3 }, { 1127, 10, -3 }, { 127, 10, -3 }, { 1127, 10, -3 }, { -1373, 10, -3 }, { -1873, 10, -3 }, { -373, 10, -3 }, { 2627, 10, -3 }, { 1627, 10, -3 }, { 3127, 10, -3 }, { 2627, 10, -3 }, { 1627, 10, -3 }, { 3127, 10, -3 }, { -2873, 10, -3 }, { 127, 10, -3 }, { -12654, 10, -4 }, { -19556, 10, -4 }, { -19807, 10, -4 }, { -12904, 10, -4 }, { 3747, 10, -3 }, { 1437, 10, -3 }, { 1317, 10, -3 }, { -3993, 10, -3 }, { -63, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 15, 15, 16, 17 }, aid2 { 16, 19, 17, 19, 18, 18 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 458, 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 10 }, { 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 3 }, { 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 6 }, { 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 '00000371C07339800400000000000000000000000000000000002C00 00000000000000018000001F02180800000C0AC19A343DB8926A1200A80332F76C049284293105 2014D8213846988820F2C19391C46008648802C8C8269826000C00000000000000000000000000 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 "(2Z)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]hydrazono] pentanedioic acid" }, { 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 "(2Z)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazin ylidene]pentanedioic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2Z)-2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]h ydrazinylidene]pentanedioic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2Z)-2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]hydrazin ylidene]pentanedioic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2Z)-2-[[3-chloranyl-5-(trifluoromethyl)pyridin-2-yl]hydra zinylidene]pentanedioic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2Z)-2-[[3-chloro-5-(trifluoromethyl)-2-pyridyl]hydrazono] glutaric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C11H9ClF3N3O4/c12-6-3-5(11(13,14)15)4-16-9(6)18-1 7-7(10(21)22)1-2-8(19)20/h3-4H,1-2H2,(H,16,18)(H,19,20)(H,21,22)/b17-7-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CWMOLBNXRMPNTF-IDUWFGFVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 26, 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 "339.0233680" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H9ClF3N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "339.65" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=C(C=NC(=C1Cl)NN=C(CCC(=O)O)C(=O)O)C(F)(F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=C(C=NC(=C1Cl)N/N=C(/CCC(=O)O)\C(=O)O)C(F)(F)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 { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "339.0233680" } }, count { heavy-atom 22, 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 } } }