PC-Compounds ::= { { id { id cid 16192912 }, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, element { i, s, s, n, n, c, c, c, c, c, c, c, c, 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, h, h, h, h }, charge { { aid 1, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 7, 8, 13, 26, 6, 7, 10, 11, 14, 23, 8, 9, 12, 15, 13, 18, 20, 29, 30, 12, 19, 31, 17, 16, 22, 17, 32, 21, 24, 33, 26, 34, 21, 35, 36, 37, 38, 39, 27, 40, 41, 42, 43, 25, 44, 27, 28, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 7, ltop 2, lbottom 4, right 12, rtop 11, rbottom 31, parity same, 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, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, conformers { { x { { 52002, 10, -4 }, { 46189, 10, -4 }, { 12036, 10, -4 }, { 32251, 10, -4 }, { 62138, 10, -4 }, { 30158, 10, -4 }, { 42138, 10, -4 }, { 38819, 10, -4 }, { 21498, 10, -4 }, { 25572, 10, -4 }, { 57138, 10, -4 }, { 47138, 10, -4 }, { 21498, 10, -4 }, { 72138, 10, -4 }, { 38819, 10, -4 }, { 77138, 10, -4 }, { 30158, 10, -4 }, { 12036, 10, -4 }, { 62138, 10, -4 }, { 28679, 10, -4 }, { 72138, 10, -4 }, { 77206, 10, -4 }, { 57138, 10, -4 }, { 87553, 10, -4 }, { 9283, 10, -3 }, { 62, 10, -2 }, { 87622, 10, -4 }, { 10283, 10, -3 }, { 21747, 10, -4 }, { 20103, 10, -4 }, { 44038, 10, -4 }, { 44188, 10, -4 }, { 30158, 10, -4 }, { 1011, 10, -3 }, { 59038, 10, -4 }, { 22786, 10, -4 }, { 30605, 10, -4 }, { 34572, 10, -4 }, { 75238, 10, -4 }, { 74044, 10, -4 }, { 51768, 10, -4 }, { 54038, 10, -4 }, { 62507, 10, -4 }, { 90591, 10, -4 }, { 0, 10, 0 }, { 90702, 10, -4 }, { 102854, 10, -4 }, { 10903, 10, -3 }, { 102806, 10, -4 } }, y { { 0, 10, 0 }, { 6609, 10, -3 }, { 85808, 10, -4 }, { 58042, 10, -4 }, { 39691, 10, -4 }, { 6776, 10, -3 }, { 57012, 10, -4 }, { 7276, 10, -3 }, { 7276, 10, -3 }, { 50599, 10, -4 }, { 48351, 10, -4 }, { 48351, 10, -4 }, { 8276, 10, -3 }, { 39691, 10, -4 }, { 8276, 10, -3 }, { 48351, 10, -4 }, { 8776, 10, -3 }, { 69713, 10, -4 }, { 57012, 10, -4 }, { 41094, 10, -4 }, { 57012, 10, -4 }, { 30591, 10, -4 }, { 31031, 10, -4 }, { 48512, 10, -4 }, { 39532, 10, -4 }, { 7776, 10, -3 }, { 30511, 10, -4 }, { 3957, 10, -3 }, { 55478, 10, -4 }, { 47679, 10, -4 }, { 42982, 10, -4 }, { 8586, 10, -3 }, { 9396, 10, -3 }, { 6382, 10, -3 }, { 62381, 10, -4 }, { 39168, 10, -4 }, { 35201, 10, -4 }, { 4302, 10, -3 }, { 62381, 10, -4 }, { 25258, 10, -4 }, { 34131, 10, -4 }, { 25662, 10, -4 }, { 27931, 10, -4 }, { 53917, 10, -4 }, { 7776, 10, -3 }, { 2513, 10, -3 }, { 3337, 10, -3 }, { 39594, 10, -4 }, { 4577, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 6, 6, 8, 9, 9, 11, 13, 14, 14, 15, 16, 16, 18, 19, 22, 24, 25 }, aid2 { 13, 26, 11, 14, 8, 9, 15, 13, 18, 19, 17, 16, 22, 17, 21, 24, 26, 21, 27, 25, 27 } } } } } }, 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 { 579, 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 4 }, { 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 2 }, { 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 '00000371E07B00006002000000000000000000000001624000003C60 80000000000058B1FE00001C04000000000C08C55E04B2C1F30C1008A403246244008380A0610A 3048D83C3864980820E2E0919184200C608000E8C8071080C00E08080280200601001010050040 0C0200000000000000'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 "(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylene]-1-ethy l-thieno[3,2-e][1,3]benzothiazole;iodide" }, { 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 "(2Z)-2-[(1,6-dimethyl-2-quinolin-1-iumyl)methylidene]-1-et hylthieno[3,2-e][1,3]benzothiazole;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 "(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methyliden e]-1-ethylthieno[3,2-e][1,3]benzothiazole;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 "(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-et hylthieno[3,2-e][1,3]benzothiazole;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 "(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-1-et hyl-thieno[3,2-e][1,3]benzothiazole;iodide" }, { 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 "(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylene]-1-ethy l-thieno[3,2-e][1,3]benzothiazole;iodide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H21N2S2.HI/c1-4-25-22(27-21-10-9-20-18(23(21)2 5)11-12-26-20)14-17-7-6-16-13-15(2)5-8-19(16)24(17)3;/h5-14H,4H2,1-3H3;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 "DBDXRHKHWWJLOR-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 "516.01909" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H21IN2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "516.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C(=CC2=[N+](C3=C(C=C2)C=C(C=C3)C)C)SC4=C1C5=C(C=C4)SC= C5.[I-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1/C(=C/C2=[N+](C3=C(C=C2)C=C(C=C3)C)C)/SC4=C1C5=C(C=C4) SC=C5.[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 { 607, 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 "516.01909" } }, count { heavy-atom 28, 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 } } }