PC-Compounds ::= { { id { id cid 56642894 }, 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 }, 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, 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, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 22, 23, 24, 24, 24 }, aid2 { 40, 12, 15, 25, 39, 25, 10, 21, 22, 7, 21, 33, 23, 9, 21, 22, 37, 38, 12, 13, 16, 14, 17, 26, 18, 27, 18, 23, 19, 28, 20, 25, 29, 20, 30, 31, 24, 32, 34, 35, 36 }, order { single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 6, right 23, rtop 32, 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 }, conformers { { x { { 69102, 10, -4 }, { 40149, 10, -4 }, { 14738, 10, -4 }, { 6078, 10, -4 }, { 15075, 10, -4 }, { 28924, 10, -4 }, { 38869, 10, -4 }, { 29856, 10, -4 }, { 23165, 10, -4 }, { 7643, 10, -4 }, { 32058, 10, -4 }, { 32058, 10, -4 }, { 23398, 10, -4 }, { 23968, 10, -4 }, { 37058, 10, -4 }, { 40719, 10, -4 }, { 23398, 10, -4 }, { 27058, 10, -4 }, { 40719, 10, -4 }, { 32058, 10, -4 }, { 24856, 10, -4 }, { 1403, 10, -3 }, { 42936, 10, -4 }, { 5369, 10, -4 }, { 14738, 10, -4 }, { 18029, 10, -4 }, { 18072, 10, -4 }, { 46088, 10, -4 }, { 23414, 10, -4 }, { 46088, 10, -4 }, { 32058, 10, -4 }, { 49102, 10, -4 }, { 2528, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 1747, 10, -4 }, { 8932, 10, -4 }, { 9369, 10, -4 }, { 79102, 10, -4 } }, y { { 51644, 10, -4 }, { 48978, 10, -4 }, { 31, 10, -2 }, { 181, 10, -2 }, { 87974, 10, -4 }, { 76759, 10, -4 }, { 75714, 10, -4 }, { 94555, 10, -4 }, { 101986, 10, -4 }, { 81283, 10, -4 }, { 331, 10, -2 }, { 431, 10, -2 }, { 281, 10, -2 }, { 48978, 10, -4 }, { 58488, 10, -4 }, { 281, 10, -2 }, { 181, 10, -2 }, { 58488, 10, -4 }, { 181, 10, -2 }, { 131, 10, -2 }, { 85895, 10, -4 }, { 97919, 10, -4 }, { 66579, 10, -4 }, { 102919, 10, -4 }, { 131, 10, -2 }, { 312, 10, -2 }, { 47062, 10, -4 }, { 312, 10, -2 }, { 63504, 10, -4 }, { 15, 10, -1 }, { 69, 10, -2 }, { 6593, 10, -3 }, { 71743, 10, -4 }, { 108288, 10, -4 }, { 106019, 10, -4 }, { 9755, 10, -3 }, { 83198, 10, -4 }, { 75218, 10, -4 }, { 0, 10, 0 }, { 51644, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 8, 8, 9, 11, 11, 12, 13, 14, 15, 16, 17, 19 }, aid2 { 12, 15, 21, 22, 9, 21, 22, 13, 16, 14, 17, 18, 18, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 476, 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 4 }, { 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 5 }, { 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 '00000371C073B0000400000000000000000000000001624000003000 0000000000000001F000001E00180800000C04C19B04331C866A1640AA02B2F32C0412880B2420 A01DA8013608D88C2EB2843D1A827920B4C81308B98788EEFCEE00000200000000000000040000 000000000000000000'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 "3-[5-[(Z)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazono] methyl]-2-furyl]benzoic acid;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 "3-[5-[(Z)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinyl idene]methyl]-2-furanyl]benzoic acid;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 "3-[5-[(Z)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hyd razinylidene]methyl]furan-2-yl]benzoic acid;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 "3-[5-[(Z)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazinyl idene]methyl]furan-2-yl]benzoic acid;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 "3-[5-[(Z)-[(4-azanyl-5-methyl-1,2,4-triazol-3-yl)hydraziny lidene]methyl]furan-2-yl]benzoic acid;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 "3-[5-[(Z)-[(4-amino-5-methyl-1,2,4-triazol-3-yl)hydrazono] methyl]-2-furyl]benzoic acid;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/C15H14N6O3.ClH/c1-9-18-20-15(21(9)16)19-17-8-12-5 -6-13(24-12)10-3-2-4-11(7-10)14(22)23;/h2-8H,16H2,1H3,(H,19,20)(H,22,23);1H/b1 7-8-;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FKNRSCQQAQKSCH-LIUCOPNQSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.0894161" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H15ClN6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "362.77" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NN=C(N1N)NN=CC2=CC=C(O2)C3=CC(=CC=C3)C(=O)O.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NN=C(N1N)N/N=C\C2=CC=C(O2)C3=CC(=CC=C3)C(=O)O.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 { 132, 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 "362.0894161" } }, count { heavy-atom 25, 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 } } }