PC-Compounds ::= { { id { id cid 16196818 }, 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 }, element { cl, s, s, o, n, n, 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 }, charge { { aid 4, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26 }, aid2 { 27, 23, 27, 11, 18, 7, 14, 17, 8, 11, 31, 11, 18, 12, 13, 13, 16, 21, 12, 16, 22, 28, 29, 15, 30, 19, 24, 32, 20, 33, 23, 20, 34, 35, 36, 37, 38, 39, 40, 41, 25, 42, 43, 44, 26, 45, 27, 46 }, order { single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single } }, stereo { planar { left 7, ltop 5, lbottom 11, right 18, rtop 23, rbottom 4, 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 }, conformers { { x { { 26443, 10, -4 }, { 2923, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 45411, 10, -4 }, { 4232, 10, -3 }, { 3232, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 63301, 10, -4 }, { 31951, 10, -4 }, { 3732, 10, -3 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 51307, 10, -4 }, { 45965, 10, -4 } }, y { { 41739, 10, -4 }, { 24139, 10, -4 }, { -11739, 10, -4 }, { 3261, 10, -4 }, { 8261, 10, -4 }, { -11739, 10, -4 }, { 3261, 10, -4 }, { -21739, 10, -4 }, { -36739, 10, -4 }, { -36739, 10, -4 }, { -6739, 10, -4 }, { -26739, 10, -4 }, { -26739, 10, -4 }, { 3261, 10, -4 }, { 8261, 10, -4 }, { -41739, 10, -4 }, { 18261, 10, -4 }, { 8261, 10, -4 }, { 18261, 10, -4 }, { 23261, 10, -4 }, { -41739, 10, -4 }, { -41739, 10, -4 }, { 18261, 10, -4 }, { 3261, 10, -4 }, { 24139, 10, -4 }, { 33649, 10, -4 }, { 33649, 10, -4 }, { -23639, 10, -4 }, { -23639, 10, -4 }, { -2939, 10, -4 }, { -8639, 10, -4 }, { -47939, 10, -4 }, { 21361, 10, -4 }, { 21361, 10, -4 }, { 29461, 10, -4 }, { -47109, 10, -4 }, { -44839, 10, -4 }, { -3637, 10, -3 }, { -3637, 10, -3 }, { -44839, 10, -4 }, { -47109, 10, -4 }, { -2109, 10, -4 }, { 161, 10, -4 }, { 863, 10, -3 }, { 22223, 10, -4 }, { 38665, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 5, 8, 8, 9, 9, 10, 10, 14, 15, 17, 19, 23, 25, 26 }, aid2 { 23, 27, 14, 17, 12, 13, 13, 16, 12, 16, 15, 19, 20, 20, 25, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 56, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { 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 "2021.10.14" }, value binary '00000371E07B20006400000000000000000000000001200000003C40 0000000000000001F000001E06100000000C0EC1DA243EC193CC1008A402346744008380A0312F 3948D838386E980866E2E1939194300864D001E8C8079080400E00000240000000000000048000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-1-(5-chloro-2-thienyl)-3-(3,5-dimethylanilino)-2-(3-me thylpyridin-1-ium-1-yl)-3-thioxo-prop-1-en-1-olate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-1-(5-chloro-2-thiophenyl)-3-(3,5-dimethylanilino)-2-(3 -methyl-1-pyridin-1-iumyl)-3-sulfanylidene-1-propen-1-olate" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-1-(5-chlorothiophen-2-yl)-3-(3,5-dimethylanilin o)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-1-(5-chlorothiophen-2-yl)-3-(3,5-dimethylanilino)-2-(3 -methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-1-(5-chloranylthiophen-2-yl)-3-[(3,5-dimethylphenyl)am ino]-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylidene-prop-1-en-1-olate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(E)-1-(5-chloro-2-thienyl)-3-(3,5-dimethylanilino)-2-(3-me thylpyridin-1-ium-1-yl)-3-thioxo-prop-1-en-1-olate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H19ClN2OS2/c1-13-5-4-8-24(12-13)19(20(25)17-6- 7-18(22)27-17)21(26)23-16-10-14(2)9-15(3)11-16/h4-12H,1-3H3,(H-,23,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JKURGCXLPXFNFT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 71, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "414.0627333" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H19ClN2OS2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "415.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C[N+](=CC=C1)C(=C(C2=CC=C(S2)Cl)[O-])C(=S)NC3=CC(=CC(= C3)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C[N+](=CC=C1)/C(=C(\C2=CC=C(S2)Cl)/[O-])/C(=S)NC3=CC(= CC(=C3)C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 993, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "414.0627333" } }, count { heavy-atom 27, 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 1, tautomers -1 } } }