PC-Compound ::= { id { id cid 16212368 }, 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 }, element { zn, cl, cl, cl, cl, cl, cl, 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 }, charge { { aid 6, value -1 }, { aid 7, value -1 }, { aid 8, value 1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 8, 8, 9, 9, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25 }, aid2 { 4, 5, 23, 22, 10, 14, 11, 15, 14, 16, 19, 15, 17, 18, 20, 21, 23, 27, 22, 26, 31, 32, 33, 28, 29, 30, 24, 35, 25, 34, 25, 24, 37, 36 }, order { single, single, single, single, triple, single, triple, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { 866, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 4579, 10, -3 }, { 3732, 10, -3 }, { 3959, 10, -3 }, { 4579, 10, -3 }, { 3732, 10, -3 }, { 3959, 10, -3 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 7404, 10, -3 } }, y { { 525, 10, -2 }, { 0, 10, 0 }, { 65, 10, -1 }, { 575, 10, -2 }, { 575, 10, -2 }, { 45, 10, -1 }, { 11, 10, 0 }, { 4, 10, 0 }, { 105, 10, -1 }, { 45, 10, -1 }, { 11, 10, 0 }, { 25, 10, -1 }, { 9, 10, 0 }, { 3, 10, 0 }, { 95, 10, -1 }, { 15, 10, -1 }, { 8, 10, 0 }, { 95, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { 9, 10, 0 }, { 75, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { 8, 10, 0 }, { 769, 10, -2 }, { 119, 10, -2 }, { 35369, 10, -4 }, { 331, 10, -2 }, { 24631, 10, -4 }, { 100369, 10, -4 }, { 981, 10, -2 }, { 89631, 10, -4 }, { 931, 10, -2 }, { 281, 10, -2 }, { 769, 10, -2 }, { 119, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 13, 13, 14, 15, 16, 17, 20, 21, 22, 23 }, aid2 { 14, 16, 15, 17, 20, 21, 23, 22, 24, 25, 25, 24 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 163, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 0 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371C0738000070000020000000000000000000000000000306000 000000000000014000001C02080000000C0A81182032C080000000800224424000820000200700 08880000668808202281939180200060800008C8071080000E0000402000020000000080400004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-chloro-2-methyl-benzenediazonium;dichlorozinc;dichloride" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-chloro-2-methylbenzenediazonium;dichlorozinc;dichloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-chloro-2-methylbenzenediazonium;dichlorozinc;dichloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "bis(chloranyl)zinc;4-chloranyl-2-methyl-benzenediazonium;dic hloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "4-chloro-2-methyl-benzenediazonium;dichlorozinc;dichloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/2C7H6ClN2.4ClH.Zn/c2*1-5-4-6(8)2-3-7(5)10-9;;;;;/h2 *2-4H,1H3;4*1H;/q2*+1;;;;;+2/p-4" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "RIIVFDKBXXMYRL-UHFFFAOYSA-J" }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 511845505, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C14H12Cl6N4Zn" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 51436988, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C=CC(=C1)Cl)[N+]#N.CC1=C(C=CC(=C1)Cl)[N+]#N.[Cl-].[Cl- ].Cl[Zn]Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC1=C(C=CC(=C1)Cl)[N+]#N.CC1=C(C=CC(=C1)Cl)[N+]#N.[Cl-].[Cl- ].Cl[Zn]Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 563, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 509848455, 10, -6 } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 5, tautomers 1 } }