PC-Compounds ::= { { id { id cid 56642963 }, 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, 34, 35, 36, 37 }, element { cl, o, o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 19, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 37, 12, 19, 13, 21, 21, 9, 18, 20, 7, 18, 27, 17, 10, 18, 32, 33, 20, 14, 15, 17, 13, 14, 16, 23, 16, 24, 25, 26, 29, 30, 31, 28, 22, 34, 35, 36 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 6, right 17, rtop 26, rbottom 11, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 93158, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 58376, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 66466, 10, -4 }, { 50945, 10, -4 }, { 73158, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 68158, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 4538, 10, -3 }, { 25981, 10, -4 }, { 48671, 10, -4 }, { 70679, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 52234, 10, -4 }, { 45048, 10, -4 }, { 3381, 10, -3 }, { 4001, 10, -3 }, { 4621, 10, -3 }, { 103158, 10, -4 } }, y { { 4195, 10, -3 }, { 312, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 76145, 10, -4 }, { 612, 10, -2 }, { 662, 10, -2 }, { 62133, 10, -4 }, { 82836, 10, -4 }, { 69564, 10, -4 }, { 512, 10, -2 }, { 362, 10, -2 }, { 312, 10, -2 }, { 462, 10, -2 }, { 462, 10, -2 }, { 362, 10, -2 }, { 612, 10, -2 }, { 662, 10, -2 }, { 362, 10, -2 }, { 78224, 10, -4 }, { 162, 10, -2 }, { 62, 10, -2 }, { 493, 10, -2 }, { 493, 10, -2 }, { 331, 10, -2 }, { 643, 10, -2 }, { 55, 10, -1 }, { 83888, 10, -4 }, { 41569, 10, -4 }, { 393, 10, -2 }, { 30831, 10, -4 }, { 88901, 10, -4 }, { 80921, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 4195, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 10, 11, 11, 12, 12, 13, 15 }, aid2 { 18, 20, 10, 18, 20, 14, 15, 13, 14, 16, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 38, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C073B0000400000000000000000000000001600000003000 0000000000000001C000001E00180000000C04C19806371E866A1400AA0230F32C0012080B30A0 800DE8002E88988D2EA284311A823A22B4C8110AA80780C0100E20000100000040004000020000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazono]methyl]-2-m ethoxy-phenyl] acetate;hydrochloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "acetic acid [4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methoxyphenyl] ester;hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinyliden e]methyl]-2-methoxyphenyl] acetate;hydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazinylidene]methy l]-2-methoxyphenyl] acetate;hydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[4-[(Z)-[(4-azanyl-1,2,4-triazol-3-yl)hydrazinylidene]meth yl]-2-methoxy-phenyl] ethanoate;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "acetic acid [4-[(Z)-[(4-amino-1,2,4-triazol-3-yl)hydrazono]methyl]-2-methoxy-phenyl] ester;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H14N6O3.ClH/c1-8(19)21-10-4-3-9(5-11(10)20-2)6 -14-16-12-17-15-7-18(12)13;/h3-7H,13H2,1-2H3,(H,16,17);1H/b14-6-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QGUGGJMCXNVSBE-WQMRFYCQSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "326.0894161" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H15ClN6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "326.74" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)OC1=C(C=C(C=C1)C=NNC2=NN=CN2N)OC.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)OC1=C(C=C(C=C1)/C=N\NC2=NN=CN2N)OC.Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 117, 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 "326.0894161" } }, 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 2, tautomers -1 } } }