PC-Compounds ::= { { id { id cid 16195072 }, 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 }, element { i, s, s, 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 }, charge { { aid 1, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16 }, aid2 { 6, 7, 11, 16, 5, 7, 9, 6, 10, 8, 13, 11, 14, 15, 17, 18, 12, 19, 12, 20, 21, 22, 23, 16, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 31141, 10, -4 }, { 32251, 10, -4 }, { 12036, 10, -4 }, { 46189, 10, -4 }, { 38819, 10, -4 }, { 30158, 10, -4 }, { 42138, 10, -4 }, { 21498, 10, -4 }, { 55974, 10, -4 }, { 38819, 10, -4 }, { 21498, 10, -4 }, { 30158, 10, -4 }, { 47138, 10, -4 }, { 12036, 10, -4 }, { 62652, 10, -4 }, { 62, 10, -2 }, { 61238, 10, -4 }, { 53661, 10, -4 }, { 44188, 10, -4 }, { 30158, 10, -4 }, { 41768, 10, -4 }, { 50238, 10, -4 }, { 52507, 10, -4 }, { 1011, 10, -3 }, { 58038, 10, -4 }, { 66793, 10, -4 }, { 67267, 10, -4 }, { 0, 10, 0 } }, y { { 0, 10, 0 }, { 3999, 10, -3 }, { 67756, 10, -4 }, { 48038, 10, -4 }, { 54709, 10, -4 }, { 49709, 10, -4 }, { 3896, 10, -3 }, { 54709, 10, -4 }, { 501, 10, -2 }, { 64709, 10, -4 }, { 64709, 10, -4 }, { 69709, 10, -4 }, { 303, 10, -2 }, { 51661, 10, -4 }, { 42657, 10, -4 }, { 59709, 10, -4 }, { 53376, 10, -4 }, { 55853, 10, -4 }, { 67809, 10, -4 }, { 75909, 10, -4 }, { 272, 10, -2 }, { 2493, 10, -3 }, { 334, 10, -2 }, { 45768, 10, -4 }, { 38516, 10, -4 }, { 38042, 10, -4 }, { 46798, 10, -4 }, { 59709, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 6, 8, 8, 10, 11, 14 }, aid2 { 6, 7, 11, 16, 5, 7, 6, 10, 8, 11, 14, 12, 12, 16 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 246, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07200006002000000000000000000000001624000003000 0000000000005801FE00001C04000000000C08C55E04B2C1F30C1008A4032462440083F0A0610A 3848D83C3864980820A2E09091842008608000E8C8071080800E00040040400401000008008080 080200000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-ethyl-2-methyl-thieno[2,3-g][1,3]benzothiazol-3-ium;iodi de" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-ethyl-2-methylthieno[2,3-g][1,3]benzothiazol-3-ium;iodide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-ethyl-2-methylthieno[2,3-g][1,3]benzothiazol-3-ium;iodide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-ethyl-2-methylthieno[2,3-g][1,3]benzothiazol-3-ium;iodide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-ethyl-2-methyl-thieno[2,3-g][1,3]benzothiazol-3-ium;iodi de" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-ethyl-2-methyl-thieno[2,3-g][1,3]benzothiazol-3-ium;iodi de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H12NS2.HI/c1-3-13-8(2)15-12-9-6-7-14-11(9)5-4- 10(12)13;/h4-7H,3H2,1-2H3;1H/q+1;/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GAGZXRGECPOTCL-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "360.94559" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H12INS2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[N+]1=C(SC2=C1C=CC3=C2C=CS3)C.[I-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[N+]1=C(SC2=C1C=CC3=C2C=CS3)C.[I-]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 604, 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 "360.94559" } }, count { heavy-atom 16, 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 } } }