PC-Compounds ::= { { id { id cid 6763011 }, 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 }, element { o, n, n, n, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 12, 12, 12, 13, 14, 14, 14 }, aid2 { 11, 3, 8, 12, 4, 15, 10, 11, 14, 16, 9, 13, 10, 13, 24, 25, 10, 11, 17, 18, 19, 20, 21, 22, 23 }, order { double, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 10, rtop 7, rbottom 9, parity any, 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 }, conformers { { x { { 5921, 10, -3 }, { 33328, 10, -4 }, { 42839, 10, -4 }, { 5027, 10, -3 }, { 76531, 10, -4 }, { 75961, 10, -4 }, { 62871, 10, -4 }, { 25896, 10, -4 }, { 67871, 10, -4 }, { 59781, 10, -4 }, { 67871, 10, -4 }, { 31249, 10, -4 }, { 72871, 10, -4 }, { 76531, 10, -4 }, { 44128, 10, -4 }, { 819, 10, -2 }, { 37313, 10, -4 }, { 2996, 10, -3 }, { 25184, 10, -4 }, { 76515, 10, -4 }, { 82731, 10, -4 }, { 76531, 10, -4 }, { 70331, 10, -4 }, { 2, 10, 0 }, { 27186, 10, -4 } }, y { { 12072, 10, -4 }, { -9316, 10, -4 }, { -12407, 10, -4 }, { -5715, 10, -4 }, { 12072, 10, -4 }, { -8806, 10, -4 }, { -18316, 10, -4 }, { -16008, 10, -4 }, { -2928, 10, -4 }, { -8806, 10, -4 }, { 7072, 10, -4 }, { 465, 10, -4 }, { -18316, 10, -4 }, { 22072, 10, -4 }, { -18471, 10, -4 }, { 8972, 10, -4 }, { 1754, 10, -4 }, { 6529, 10, -4 }, { -824, 10, -4 }, { -23332, 10, -4 }, { 22072, 10, -4 }, { 28272, 10, -4 }, { 22072, 10, -4 }, { -14092, 10, -4 }, { -22072, 10, -4 } }, style { annotation { crossed }, aid1 { 4 }, aid2 { 10 } } } } } }, 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 { 318, 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 5 }, { 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 3 }, { 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 3 }, { 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 '00000371C063A0000000000000000000000000000001000000000000 00000000000000000000001E00180000000808018004030002C200002801033134000000010000 000020812800000000080040000400000002000000000000000000000000000000000000000000 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 "5-[[amino(methyl)amino]hydrazono]-N-methyl-imidazole-4-car boxamide" }, { 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 "5-[[amino(methyl)amino]hydrazinylidene]-N-methyl-4-imidazo lecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[[amino(methyl)amino]hydrazinylidene]-N-methylimi dazole-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[[amino(methyl)amino]hydrazinylidene]-N-methylimidazole- 4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[[azanyl(methyl)amino]hydrazinylidene]-N-methyl-imidazol e-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-[[amino(methyl)amino]hydrazono]-N-methyl-imidazole-4-car boxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C6H11N7O/c1-8-6(14)4-5(10-3-9-4)11-12-13(2)7/h3,1 2H,7H2,1-2H3,(H,8,14)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BYIGNVOKEHUFTL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -6, 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 "197.10250800" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C6H11N7O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "197.20" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC(=O)C1=NC=NC1=NNN(C)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CNC(=O)C1=NC=NC1=NNN(C)N" }, { 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 { 108, 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 "197.10250800" } }, count { heavy-atom 14, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }