PC-Compounds ::= { { id { id cid 56642955 }, 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, 7, 7, 7, 8, 9, 9, 10, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 18, 19, 19, 20, 21, 22, 22, 22, 23, 24, 24, 24 }, aid2 { 43, 16, 22, 18, 23, 23, 9, 11, 13, 8, 11, 10, 13, 32, 13, 35, 36, 21, 12, 14, 25, 26, 27, 28, 29, 17, 19, 21, 17, 18, 30, 20, 20, 31, 33, 34, 37, 38, 39, 24, 40, 41, 42 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop -1, lbottom 7, right 21, rtop 34, rbottom 15, 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, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 41998, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 48671, 10, -4 }, { 66466, 10, -4 }, { 68158, 10, -4 }, { 48671, 10, -4 }, { 58376, 10, -4 }, { 68546, 10, -4 }, { 4001, 10, -3 }, { 73158, 10, -4 }, { 83103, 10, -4 }, { 57331, 10, -4 }, { 88981, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 81394, 10, -4 }, { 88675, 10, -4 }, { 93997, 10, -4 }, { 92625, 10, -4 }, { 83965, 10, -4 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 48671, 10, -4 }, { 4538, 10, -3 }, { 25981, 10, -4 }, { 74442, 10, -4 }, { 63938, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 3381, 10, -3 }, { 4001, 10, -3 }, { 4621, 10, -3 }, { 51998, 10, -4 } }, y { { 0, 10, 0 }, { 562, 10, -2 }, { 462, 10, -2 }, { 462, 10, -2 }, { 87133, 10, -4 }, { 103224, 10, -4 }, { 862, 10, -2 }, { 101145, 10, -4 }, { 77351, 10, -4 }, { 912, 10, -2 }, { 94564, 10, -4 }, { 93519, 10, -4 }, { 912, 10, -2 }, { 101609, 10, -4 }, { 762, 10, -2 }, { 612, 10, -2 }, { 712, 10, -2 }, { 562, 10, -2 }, { 712, 10, -2 }, { 612, 10, -2 }, { 862, 10, -2 }, { 612, 10, -2 }, { 412, 10, -2 }, { 312, 10, -2 }, { 87559, 10, -4 }, { 90801, 10, -4 }, { 97965, 10, -4 }, { 106625, 10, -4 }, { 105253, 10, -4 }, { 743, 10, -2 }, { 743, 10, -2 }, { 8, 10, 0 }, { 581, 10, -2 }, { 893, 10, -2 }, { 75435, 10, -4 }, { 73202, 10, -4 }, { 66569, 10, -4 }, { 643, 10, -2 }, { 55831, 10, -4 }, { 312, 10, -2 }, { 25, 10, -1 }, { 312, 10, -2 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 15, 15, 16, 16, 18, 19 }, aid2 { 11, 13, 8, 11, 13, 17, 19, 17, 18, 20, 20 } } } } } }, 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 0000000000000001C000001E00180000000C04C19B06331E866A1400AA0232F32C0012880B2020 A01DA8003688988D2EA284391A863A22B4C8130AA80780C0100E20000100000040004000020000 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-5-ethyl-1,2,4-triazol-3-yl)hydrazono]met hyl]-2-methoxy-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-5-ethyl-1,2,4-triazol-3-yl)hydrazinylidene]methyl]-2-methox 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-[(Z)-[(4-amino-5-ethyl-1,2,4-triazol-3-yl)hydraz inylidene]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-5-ethyl-1,2,4-triazol-3-yl)hydrazinylide ne]methyl]-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-5-ethyl-1,2,4-triazol-3-yl)hydrazinylid ene]methyl]-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-5-ethyl-1,2,4-triazol-3-yl)hydrazono]methyl]-2-methoxy-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/c1-4-13-17-19-14(20(13)15)18-16-8- 10-5-6-11(23-9(2)21)12(7-10)22-3;/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 "HOILMFNEAIRWDW-SQIOZQJDSA-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 "CCC1=NN=C(N1N)NN=CC2=CC(=C(C=C2)OC(=O)C)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 "CCC1=NN=C(N1N)N/N=C\C2=CC(=C(C=C2)OC(=O)C)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 "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 } } }