PC-Compounds ::= { { id { id cid 55168309 }, 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, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 16, 16, 17 }, aid2 { 14, 9, 15, 28, 15, 9, 10, 18, 14, 17, 8, 9, 11, 12, 15, 13, 14, 19, 20, 21, 22, 23, 24, 16, 25, 17, 26, 27 }, order { single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 11, right 8, rtop 15, rbottom 12, parity opposite, 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 }, conformers { { x { { 77331, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 6538, 10, -3 }, { 6311, 10, -3 }, { 6538, 10, -3 }, { 5691, 10, -3 }, { 4889, 10, -3 }, { 4269, 10, -3 }, { 3649, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 2, 10, 0 } }, y { { -1, 10, 0 }, { 0, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { -0, 10, 0 }, { -25, 10, -1 }, { 15, 10, -1 }, { 2, 10, 0 }, { 5, 10, -1 }, { -1, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { 15, 10, -1 }, { -25, 10, -1 }, { -3, 10, 0 }, { 31, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 25369, 10, -4 }, { 3, 10, 0 }, { 362, 10, -2 }, { 3, 10, 0 }, { -119, 10, -2 }, { -281, 10, -2 }, { -362, 10, -2 }, { 169, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 10, 10, 13, 16 }, aid2 { 14, 17, 13, 14, 16, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 355, 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 4 }, { 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 2 }, { 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 3 }, { 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 '00000371C07330000400000000000000000000000000000000002C00 00000000000000018000001E02100800000C0AC192243EC892C81200A80235F75C008280203116 2008D8213876D80864E2C19391D47008609400C8D9061000000000000000000000000000000000 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 "(Z)-4-[(2-chloro-3-pyridyl)amino]-2,3-dimethyl-4-oxo-but-2 -enoic 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 "(Z)-4-[(2-chloro-3-pyridinyl)amino]-2,3-dimethyl-4-oxo-2-b utenoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-4-[(2-chloropyridin-3-yl)amino]-2,3-dimethyl-4- oxobut-2-enoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-4-[(2-chloropyridin-3-yl)amino]-2,3-dimethyl-4-oxobut- 2-enoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-4-[(2-chloranylpyridin-3-yl)amino]-2,3-dimethyl-4-oxid anylidene-but-2-enoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(Z)-4-[(2-chloro-3-pyridyl)amino]-4-keto-2,3-dimethyl-but- 2-enoic 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/C11H11ClN2O3/c1-6(7(2)11(16)17)10(15)14-8-4-3-5-1 3-9(8)12/h3-5H,1-2H3,(H,14,15)(H,16,17)/b7-6-" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VXVWFRBVVQVPNH-SREVYHEPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 15, 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 "254.0458199" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C11H11ClN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "254.67" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=C(C)C(=O)O)C(=O)NC1=C(N=CC=C1)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C/C(=C(\C)/C(=O)O)/C(=O)NC1=C(N=CC=C1)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 { 793, 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 "254.0458199" } }, count { heavy-atom 17, 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 } } }