PC-Compounds ::= { { id { id cid 16682403 }, 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 { cl, s, n, n, n, c, 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, h, h, h, h, h }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 12, 13, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 37, 6, 9, 10, 19, 20, 7, 8, 14, 35, 36, 8, 11, 9, 13, 16, 15, 11, 17, 21, 13, 14, 18, 22, 15, 23, 17, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, order { single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, 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 { { 40022, 10, -4 }, { 49362, 10, -4 }, { 14061, 10, -4 }, { 49362, 10, -4 }, { 84663, 10, -4 }, { 40702, 10, -4 }, { 58022, 10, -4 }, { 40702, 10, -4 }, { 58022, 10, -4 }, { 22702, 10, -4 }, { 31762, 10, -4 }, { 76022, 10, -4 }, { 66962, 10, -4 }, { 76022, 10, -4 }, { 66962, 10, -4 }, { 31762, 10, -4 }, { 22702, 10, -4 }, { 84663, 10, -4 }, { 5381, 10, -4 }, { 14099, 10, -4 }, { 31834, 10, -4 }, { 6689, 10, -3 }, { 6689, 10, -3 }, { 31834, 10, -4 }, { 17344, 10, -4 }, { 81543, 10, -4 }, { 90021, 10, -4 }, { 87784, 10, -4 }, { 2302, 10, -4 }, { 0, 10, 0 }, { 8461, 10, -4 }, { 20299, 10, -4 }, { 14123, 10, -4 }, { 7899, 10, -4 }, { 84639, 10, -4 }, { 90044, 10, -4 }, { 50022, 10, -4 } }, y { { 0, 10, 0 }, { 52042, 10, -4 }, { 52283, 10, -4 }, { 32042, 10, -4 }, { 52283, 10, -4 }, { 47042, 10, -4 }, { 37042, 10, -4 }, { 37042, 10, -4 }, { 47042, 10, -4 }, { 4725, 10, -3 }, { 52388, 10, -4 }, { 36834, 10, -4 }, { 31695, 10, -4 }, { 4725, 10, -3 }, { 52388, 10, -4 }, { 31695, 10, -4 }, { 36834, 10, -4 }, { 318, 10, -2 }, { 47317, 10, -4 }, { 62283, 10, -4 }, { 58588, 10, -4 }, { 25496, 10, -4 }, { 58588, 10, -4 }, { 25496, 10, -4 }, { 33713, 10, -4 }, { 26443, 10, -4 }, { 2868, 10, -3 }, { 37158, 10, -4 }, { 52698, 10, -4 }, { 44237, 10, -4 }, { 41936, 10, -4 }, { 62259, 10, -4 }, { 68483, 10, -4 }, { 62307, 10, -4 }, { 58483, 10, -4 }, { 49204, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 6, 7, 7, 8, 9, 10, 10, 12, 12, 14, 16 }, aid2 { 6, 9, 7, 8, 11, 9, 13, 16, 15, 11, 17, 13, 14, 15, 17 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 512, 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 0 }, { 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 '00000371E07300004400000000000000000000000000000000003040 80000000000000810000001C04100000000C0881580432C183400008A00324624400820000200A 1008881C186498082022A0919180200460900028C8071080000E10008040200201002001008040 040200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(7-amino-8-methyl-phenothiazin-3-ylidene)-dimethyl-ammoniu m;hydrochloride" }, { 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 "(7-amino-8-methyl-3-phenothiazinylidene)-dimethylammonium; hydrochloride" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;h ydrochloride" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(7-amino-8-methylphenothiazin-3-ylidene)-dimethylazanium;h ydrochloride" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(7-azanyl-8-methyl-phenothiazin-3-ylidene)-dimethyl-azaniu m;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(7-amino-8-methyl-phenothiazin-3-ylidene)-dimethyl-ammoniu m;hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H15N3S.ClH/c1-9-6-13-15(8-11(9)16)19-14-7-10(1 8(2)3)4-5-12(14)17-13;/h4-8,16H,1-3H3;1H/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GEDVVYWLPUPJJZ-UHFFFAOYSA-O" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "306.0831714" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H17ClN3S+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "306.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2.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 { 667, 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 "306.0831714" } }, count { heavy-atom 20, 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 2, tautomers -1 } } }