PC-Compounds ::= { { id { id cid 67086967 }, 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, 44, 45, 46 }, element { o, o, n, n, n, n, n, n, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 25, 26 }, aid2 { 23, 24, 5, 17, 18, 6, 19, 20, 7, 27, 8, 28, 15, 16, 15, 25, 16, 26, 21, 25, 22, 26, 23, 43, 44, 24, 45, 46, 21, 22, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 23, 24, 41, 42 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 5, right 15, rtop 9, rbottom 21, parity any, type planar }, planar { left 8, ltop -1, lbottom 6, right 16, rtop 10, rbottom 22, 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, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 37921, 10, -4 }, { 37921, 10, -4 }, { 12039, 10, -4 }, { 12039, 10, -4 }, { 2155, 10, -3 }, { 2155, 10, -3 }, { 28981, 10, -4 }, { 28981, 10, -4 }, { 41582, 10, -4 }, { 41582, 10, -4 }, { 54672, 10, -4 }, { 54672, 10, -4 }, { 55242, 10, -4 }, { 55242, 10, -4 }, { 38492, 10, -4 }, { 38492, 10, -4 }, { 4608, 10, -4 }, { 996, 10, -3 }, { 4608, 10, -4 }, { 996, 10, -3 }, { 46582, 10, -4 }, { 46582, 10, -4 }, { 46582, 10, -4 }, { 46582, 10, -4 }, { 51582, 10, -4 }, { 51582, 10, -4 }, { 22839, 10, -4 }, { 22839, 10, -4 }, { 459, 10, -4 }, { 0, 10, 0 }, { 8756, 10, -4 }, { 16024, 10, -4 }, { 8671, 10, -4 }, { 3895, 10, -4 }, { 459, 10, -4 }, { 0, 10, 0 }, { 8756, 10, -4 }, { 16024, 10, -4 }, { 8671, 10, -4 }, { 3895, 10, -4 }, { 55226, 10, -4 }, { 55226, 10, -4 }, { 55242, 10, -4 }, { 60611, 10, -4 }, { 55242, 10, -4 }, { 60611, 10, -4 } }, y { { 35404, 10, -4 }, { 97009, 10, -4 }, { 14016, 10, -4 }, { 7562, 10, -3 }, { 10925, 10, -4 }, { 7253, 10, -3 }, { 17617, 10, -4 }, { 79221, 10, -4 }, { 5016, 10, -4 }, { 6662, 10, -3 }, { 14526, 10, -4 }, { 76131, 10, -4 }, { 35404, 10, -4 }, { 97009, 10, -4 }, { 14526, 10, -4 }, { 76131, 10, -4 }, { 7324, 10, -4 }, { 23797, 10, -4 }, { 68928, 10, -4 }, { 85401, 10, -4 }, { 20404, 10, -4 }, { 82009, 10, -4 }, { 30404, 10, -4 }, { 92009, 10, -4 }, { 5016, 10, -4 }, { 6662, 10, -3 }, { 4861, 10, -4 }, { 66465, 10, -4 }, { 11932, 10, -4 }, { 3176, 10, -4 }, { 2717, 10, -4 }, { 25086, 10, -4 }, { 29862, 10, -4 }, { 22508, 10, -4 }, { 73536, 10, -4 }, { 6478, 10, -3 }, { 64321, 10, -4 }, { 8669, 10, -3 }, { 91466, 10, -4 }, { 84112, 10, -4 }, { 0, 10, 0 }, { 61604, 10, -4 }, { 41604, 10, -4 }, { 32304, 10, -4 }, { 103209, 10, -4 }, { 93909, 10, -4 } }, style { annotation { crossed, crossed }, aid1 { 7, 8 }, aid2 { 15, 16 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 302, 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 8 }, { 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 4 }, { 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 6 }, { 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 '00000371E073F0000000000000000000000000000001020000000000 00000000000000000000001E001800000008080180040300024200002801033134000000010000 000020012800000000080040000000000000000000000000000000000000000000000000000000 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-(dimethylaminohydrazono)imidazole-4-carboxamide" }, { 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-(dimethylaminohydrazinylidene)-4-imidazolecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-(dimethylaminohydrazinylidene)imidazole-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-(dimethylaminohydrazinylidene)imidazole-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-(dimethylaminohydrazinylidene)imidazole-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-(dimethylaminohydrazono)imidazole-4-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/2C6H10N6O/c2*1-12(2)11-10-6-4(5(7)13)8-3-9-6/h2*3 ,11H,1-2H3,(H2,7,13)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PLJQZUMPNWOTMD-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.18321793" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H20N12O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)NN=C1C(=NC=N1)C(=O)N.CN(C)NN=C1C(=NC=N1)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)NN=C1C(=NC=N1)C(=O)N.CN(C)NN=C1C(=NC=N1)C(=O)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 { 191, 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 "364.18321793" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 2, tautomers -1 } } }