PC-Compounds ::= { { id { id cid 9562439 }, 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 }, element { cu, cl, cl, o, n, n, n, n, n, n, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 16 }, aid2 { 2, 3, 15, 6, 13, 14, 7, 17, 11, 11, 16, 12, 16, 15, 25, 26, 12, 15, 18, 19, 20, 21, 22, 23, 24 }, order { single, single, double, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 6, right 11, rtop 12, rbottom 8, 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 }, conformers { { x { { 30306, 10, -4 }, { 38966, 10, -4 }, { 21645, 10, -4 }, { 37921, 10, -4 }, { 12039, 10, -4 }, { 2155, 10, -3 }, { 28981, 10, -4 }, { 41582, 10, -4 }, { 54672, 10, -4 }, { 55242, 10, -4 }, { 38492, 10, -4 }, { 46582, 10, -4 }, { 4608, 10, -4 }, { 996, 10, -3 }, { 46582, 10, -4 }, { 51582, 10, -4 }, { 22839, 10, -4 }, { 459, 10, -4 }, { 0, 10, 0 }, { 8756, 10, -4 }, { 16024, 10, -4 }, { 8671, 10, -4 }, { 3895, 10, -4 }, { 55226, 10, -4 }, { 55242, 10, -4 }, { 60611, 10, -4 } }, y { { 0, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { 60404, 10, -4 }, { 39016, 10, -4 }, { 35925, 10, -4 }, { 42617, 10, -4 }, { 30016, 10, -4 }, { 39526, 10, -4 }, { 60404, 10, -4 }, { 39526, 10, -4 }, { 45404, 10, -4 }, { 32324, 10, -4 }, { 48797, 10, -4 }, { 55404, 10, -4 }, { 30016, 10, -4 }, { 29861, 10, -4 }, { 36932, 10, -4 }, { 28176, 10, -4 }, { 27717, 10, -4 }, { 50086, 10, -4 }, { 54862, 10, -4 }, { 47508, 10, -4 }, { 25, 10, -1 }, { 66604, 10, -4 }, { 57304, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 305, 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 4 }, { 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 2 }, { 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 '00000371C063A0000600000400000000000000000001000000000000 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 "dichlorocopper;(5Z)-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 "dichlorocopper;(5Z)-5-(dimethylaminohydrazinylidene)-4-imi dazolecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "dichlorocopper;(5Z)-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 "dichlorocopper;(5Z)-5-(dimethylaminohydrazinylidene)imidaz ole-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 "bis(chloranyl)copper;(5Z)-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 "dichlorocopper;(5Z)-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/C6H10N6O.2ClH.Cu/c1-12(2)11-10-6-4(5(7)13)8-3-9-6 ;;;/h3,11H,1-2H3,(H2,7,13);2*1H;/q;;;+2/p-2/b10-6-;;;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KMSFWRWTRKCAAV-LSSTYPKMSA-L" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.958911" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C6H10Cl2CuN6O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "316.63" }, { 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.Cl[Cu]Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)N/N=C\1/C(=NC=N1)C(=O)N.Cl[Cu]Cl" }, { 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 { 954, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.958911" } }, count { heavy-atom 16, 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 } } }