PC-Compounds ::= { { id { id cid 16187754 }, 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, n, n, 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, h, h }, charge { { aid 1, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26 }, aid2 { 6, 8, 5, 6, 11, 7, 9, 12, 8, 15, 10, 10, 14, 16, 13, 19, 27, 21, 28, 29, 23, 30, 31, 17, 22, 17, 32, 20, 33, 18, 34, 35, 20, 26, 24, 36, 37, 38, 39, 40, 25, 41, 42, 43, 44, 25, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 6, ltop 2, lbottom 3, right 10, rtop 27, rbottom 7, parity opposite, 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 { { 49957, 10, -4 }, { 67076, 10, -4 }, { 59029, 10, -4 }, { 32018, 10, -4 }, { 68747, 10, -4 }, { 57998, 10, -4 }, { 40678, 10, -4 }, { 73747, 10, -4 }, { 23358, 10, -4 }, { 49338, 10, -4 }, { 51586, 10, -4 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 73747, 10, -4 }, { 83747, 10, -4 }, { 32018, 10, -4 }, { 88747, 10, -4 }, { 14418, 10, -4 }, { 83747, 10, -4 }, { 53648, 10, -4 }, { 14418, 10, -4 }, { 23358, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 98747, 10, -4 }, { 49338, 10, -4 }, { 45833, 10, -4 }, { 4831, 10, -3 }, { 34138, 10, -4 }, { 38124, 10, -4 }, { 46047, 10, -4 }, { 70647, 10, -4 }, { 86847, 10, -4 }, { 32018, 10, -4 }, { 1449, 10, -3 }, { 86847, 10, -4 }, { 59715, 10, -4 }, { 54927, 10, -4 }, { 47582, 10, -4 }, { 1449, 10, -3 }, { 20258, 10, -4 }, { 17988, 10, -4 }, { 26458, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 98747, 10, -4 }, { 104947, 10, -4 }, { 98747, 10, -4 } }, y { { 0, 10, 0 }, { 46483, 10, -4 }, { 60421, 10, -4 }, { 45534, 10, -4 }, { 62513, 10, -4 }, { 50534, 10, -4 }, { 50534, 10, -4 }, { 53853, 10, -4 }, { 50534, 10, -4 }, { 45534, 10, -4 }, { 671, 10, -2 }, { 35534, 10, -4 }, { 60534, 10, -4 }, { 60534, 10, -4 }, { 71174, 10, -4 }, { 53853, 10, -4 }, { 65534, 10, -4 }, { 62513, 10, -4 }, { 45187, 10, -4 }, { 71174, 10, -4 }, { 76885, 10, -4 }, { 65881, 10, -4 }, { 30534, 10, -4 }, { 50326, 10, -4 }, { 60742, 10, -4 }, { 62513, 10, -4 }, { 39334, 10, -4 }, { 69412, 10, -4 }, { 61836, 10, -4 }, { 29708, 10, -4 }, { 36611, 10, -4 }, { 63634, 10, -4 }, { 76543, 10, -4 }, { 48484, 10, -4 }, { 71734, 10, -4 }, { 38988, 10, -4 }, { 76543, 10, -4 }, { 75606, 10, -4 }, { 82952, 10, -4 }, { 78163, 10, -4 }, { 7208, 10, -3 }, { 35903, 10, -4 }, { 27434, 10, -4 }, { 25165, 10, -4 }, { 47205, 10, -4 }, { 63863, 10, -4 }, { 56313, 10, -4 }, { 62513, 10, -4 }, { 68713, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 8, 9, 9, 13, 13, 14, 15, 16, 18, 19, 22, 24 }, aid2 { 7, 9, 8, 15, 14, 16, 13, 19, 17, 22, 17, 20, 18, 20, 24, 25, 25 } } } } } }, 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 { 49, 10, 1 } }, { 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 3 }, { 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 '00000371E07B00004002000000000000000000000001600000003C60 80000000000058B1F400001C04000000000C08C15E0432C1F30C1008A00324624400828020610A 3008D83C3864980820E2E09191842008608000C8C8071080800E08000080000201001000010000 040200000000000000'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 "(2E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylene]-6-m ethyl-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 "(2E)-3-ethyl-2-[(1-ethyl-2-quinolin-1-iumyl)methylidene]-6 -methyl-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 "(2E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methyli dene]-6-methyl-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 "(2E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6 -methyl-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 "(2E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6 -methyl-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 "(2E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylene]-6-m ethyl-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/C22H23N2S.HI/c1-4-23-18(12-11-17-8-6-7-9-19(17)23 )15-22-24(5-2)20-13-10-16(3)14-21(20)25-22;/h6-15H,4-5H2,1-3H3;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 "UOHMZCIULLCGBK-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 "474.06267" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23IN2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "474.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN1C2=C(C=C(C=C2)C)SC1=CC3=[N+](C4=CC=CC=C4C=C3)CC.[I-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN\1C2=C(C=C(C=C2)C)S/C1=C/C3=[N+](C4=CC=CC=C4C=C3)CC.[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 { 324, 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 "474.06267" } }, count { heavy-atom 26, 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 } } }