PC-Compounds ::= { { id { id cid 56642971 }, 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, 38, 39, 40, 41, 42, 43 }, element { cl, o, o, o, n, n, n, n, n, n, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 14, 15, 15, 16, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24 }, aid2 { 43, 11, 20, 13, 23, 23, 10, 17, 18, 7, 17, 31, 19, 9, 17, 18, 38, 39, 13, 14, 14, 15, 19, 16, 25, 16, 26, 27, 21, 28, 22, 29, 30, 32, 33, 34, 35, 36, 37, 24, 40, 41, 42 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 6, right 19, rtop 12, rbottom 28, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 108199, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 74081, 10, -4 }, { 65991, 10, -4 }, { 57331, 10, -4 }, { 57901, 10, -4 }, { 60991, 10, -4 }, { 83592, 10, -4 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 65991, 10, -4 }, { 70991, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 76869, 10, -4 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 5404, 10, -3 }, { 4001, 10, -3 }, { 25981, 10, -4 }, { 627, 10, -2 }, { 50791, 10, -4 }, { 54776, 10, -4 }, { 7136, 10, -3 }, { 71853, 10, -4 }, { 80513, 10, -4 }, { 81885, 10, -4 }, { 54871, 10, -4 }, { 48671, 10, -4 }, { 42471, 10, -4 }, { 88199, 10, -4 }, { 84881, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 118199, 10, -4 } }, y { { 49847, 10, -4 }, { 83494, 10, -4 }, { 73494, 10, -4 }, { 58494, 10, -4 }, { 22617, 10, -4 }, { 38494, 10, -4 }, { 43494, 10, -4 }, { 22617, 10, -4 }, { 13106, 10, -4 }, { 25707, 10, -4 }, { 73494, 10, -4 }, { 58494, 10, -4 }, { 68494, 10, -4 }, { 68494, 10, -4 }, { 53494, 10, -4 }, { 58494, 10, -4 }, { 28494, 10, -4 }, { 13106, 10, -4 }, { 53494, 10, -4 }, { 88494, 10, -4 }, { 5016, 10, -4 }, { 98494, 10, -4 }, { 68494, 10, -4 }, { 73494, 10, -4 }, { 71594, 10, -4 }, { 47294, 10, -4 }, { 55395, 10, -4 }, { 56594, 10, -4 }, { 82668, 10, -4 }, { 89571, 10, -4 }, { 41594, 10, -4 }, { 1372, 10, -4 }, { 0, 10, 0 }, { 866, 10, -3 }, { 98494, 10, -4 }, { 104694, 10, -4 }, { 98494, 10, -4 }, { 21558, 10, -4 }, { 31771, 10, -4 }, { 78864, 10, -4 }, { 76594, 10, -4 }, { 68125, 10, -4 }, { 49847, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 9, 11, 11, 12, 12, 13, 15 }, aid2 { 17, 18, 9, 17, 18, 13, 14, 14, 15, 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 { 421, 10, 0 } }, { 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 7 }, { 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 '00000371E073B0000400000000000000000000000001600000003000 0000000000000001C000001E00180000000C04E19B06331E866A1400AA0232F32C0012880B2020 A01DA8003688988D2EA284391A823A22B4C8130AA80780C0100E20000100000040004000020000 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-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazono]me thyl]-2-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-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-ethox yphenyl] 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-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydra zinylidene]methyl]-2-ethoxyphenyl] 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-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinylid ene]methyl]-2-ethoxyphenyl] 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-[(E)-[(4-azanyl-5-methyl-1,2,4-triazol-3-yl)hydrazinyli dene]methyl]-2-ethoxy-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-[(E)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazono]methyl]-2-ethoxy-phen yl] 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/C14H18N6O3.ClH/c1-4-22-13-7-11(5-6-12(13)23-10(3) 21)8-16-18-14-19-17-9(2)20(14)15;/h5-8H,4,15H2,1-3H3,(H,18,19);1H/b16-8+;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RETDGYFISCEZRO-OHGISNTKSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.1207162" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H19ClN6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.79" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=CC(=C1)C=NNC2=NN=C(N2N)C)OC(=O)C.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=CC(=C1)/C=N/NC2=NN=C(N2N)C)OC(=O)C.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 "354.1207162" } }, count { heavy-atom 24, 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 } } }