PC-Compounds ::= { { id { id cid 2507861 }, 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, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 17 }, aid2 { 11, 8, 14, 9, 14, 7, 9, 18, 11, 13, 10, 11, 9, 19, 20, 12, 21, 13, 22, 23, 15, 16, 24, 17, 25, 26, 27, 28 }, order { single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 14, lbottom 24, right 16, rtop 25, rbottom 17, 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 { { 71962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 6001, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 40611, 10, -4 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -2, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { 25, 10, -1 }, { -1, 10, 0 }, { -35, 10, -1 }, { -2, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { -69, 10, -2 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { -219, 10, -2 }, { -381, 10, -2 }, { -462, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 }, { 45369, 10, -4 }, { 431, 10, -2 }, { 34631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 10, 12 }, aid2 { 11, 13, 10, 11, 12, 13 } } } } } }, 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 { 307, 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 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 5 }, { 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 00000000000000018000001E0210000000080AE192263EC892C81400A80035F75C028280203116 2008D8207876D80A64E2C1B395D73008609400D8E9861000000000000000000000000000000000 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 "[2-[(2-chloro-3-pyridyl)amino]-2-oxo-ethyl] (E)-but-2-enoate" }, { 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 "(E)-2-butenoic acid [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-[(2-chloropyridin-3-yl)amino]-2-oxoethyl] (E)-but-2-enoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-[(2-chloropyridin-3-yl)amino]-2-oxoethyl] (E)-but-2-enoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-[(2-chloranylpyridin-3-yl)amino]-2-oxidanylidene-ethyl] (E)-but-2-enoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-but-2-enoic acid [2-[(2-chloro-3-pyridyl)amino]-2-keto-ethyl] ester" }, { 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/c1-2-4-10(16)17-7-9(15)14-8-5-3-6-13 -11(8)12/h2-6H,7H2,1H3,(H,14,15)/b4-2+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZCOLYWWYZZLLOP-DUXPYHPUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 17, 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=CC(=O)OCC(=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(=O)OCC(=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 { 683, 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 } } }