PC-Compounds ::= { { id { id cid 11309913 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21 }, element { cl, cl, n, n, n, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 2, value -1 }, { aid 3, value 1 }, { aid 4, value 1 } } }, bonds { aid1 { 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 9, 10 }, aid2 { 9, 10, 16, 17, 7, 18, 19, 20, 8, 10, 7, 8, 11, 12, 13, 14, 9, 15, 21 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 51691, 10, -4 }, { 51691, 10, -4 }, { 17704, 10, -4 }, { 5016, 10, -4 }, { 22704, 10, -4 }, { 6826, 10, -4 }, { 10894, 10, -4 }, { 12704, 10, -4 }, { 9614, 10, -4 }, { 25794, 10, -4 }, { 1686, 10, -4 }, { 252, 10, -3 }, { 16034, 10, -4 }, { 15201, 10, -4 }, { 3718, 10, -4 }, { 1406, 10, -3 }, { 21348, 10, -4 }, { 1372, 10, -4 }, { 10032, 10, -4 }, { 0, 10, 0 }, { 31691, 10, -4 } }, y { { 10368, 10, -4 }, { 35368, 10, -4 }, { 5016, 10, -4 }, { 4572, 10, -3 }, { 20404, 10, -4 }, { 28494, 10, -4 }, { 3763, 10, -3 }, { 20404, 10, -4 }, { 10894, 10, -4 }, { 10894, 10, -4 }, { 31962, 10, -4 }, { 24035, 10, -4 }, { 34163, 10, -4 }, { 4209, 10, -3 }, { 8978, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 50736, 10, -4 }, { 49364, 10, -4 }, { 42076, 10, -4 }, { 8978, 10, -4 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 126, 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 3 }, { 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 2 }, { 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 '00000371C06300000600000000000000000000000001000000000000 00000000000000000000001C00100000000808C10004010002C00000A000044764000000012002 000100800800080000000041000000000010000000000000000000000000000000000000000000 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 "2-(1H-imidazol-1-ium-4-yl)ethylammonium;dichloride" }, { 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 "2-(1H-imidazol-1-ium-4-yl)ethylammonium;dichloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(1H-imidazol-1-ium-4-yl)ethylazanium;dichloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(1H-imidazol-1-ium-4-yl)ethylazanium;dichloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(1H-imidazol-1-ium-4-yl)ethylazanium;dichloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(1H-imidazol-1-ium-4-yl)ethylammonium;dichloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H ,7,8);2*1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PPZMYIBUHIPZOS-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 "183.0330028" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C5H11Cl2N3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "184.06" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=C(N=C[NH2+]1)CC[NH3+].[Cl-].[Cl-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=C(N=C[NH2+]1)CC[NH3+].[Cl-].[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 { 566, 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 "183.0330028" } }, count { heavy-atom 10, 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 3, tautomers -1 } } }