PC-Compounds ::= { { id { id cid 69218831 }, 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 }, element { s, o, o, o, 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 }, charge { { aid 4, value -1 }, { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 6, 9, 13, 19, 15, 20, 5, 6, 7, 8, 9, 12, 10, 11, 14, 13, 21, 16, 22, 17, 23, 15, 18, 24, 16, 25, 18, 26, 27, 28, 29, 30, 31, 32, 33 }, order { single, single, single, single, single, single, single, double, single, single, single, double, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 46783, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 64519, 10, -4 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 80719, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 92619, 10, -4 }, { 98819, 10, -4 }, { 92619, 10, -4 }, { 92249, 10, -4 }, { 100719, 10, -4 }, { 102988, 10, -4 } }, y { { -11824, 10, -4 }, { 13544, 10, -4 }, { -3776, 10, -4 }, { 13776, 10, -4 }, { 4271, 10, -4 }, { -3776, 10, -4 }, { 1224, 10, -4 }, { -3776, 10, -4 }, { -8776, 10, -4 }, { 4884, 10, -4 }, { -12436, 10, -4 }, { 6224, 10, -4 }, { 4884, 10, -4 }, { -13776, 10, -4 }, { -3776, 10, -4 }, { -12436, 10, -4 }, { 1224, 10, -4 }, { -8776, 10, -4 }, { 13544, 10, -4 }, { -12436, 10, -4 }, { 10253, 10, -4 }, { -17806, 10, -4 }, { 12424, 10, -4 }, { -19976, 10, -4 }, { -17806, 10, -4 }, { 4324, 10, -4 }, { -11876, 10, -4 }, { 7344, 10, -4 }, { 13544, 10, -4 }, { 19744, 10, -4 }, { -15536, 10, -4 }, { -17806, 10, -4 }, { -9337, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 5, 7, 7, 8, 8, 9, 10, 11, 12, 13, 14, 15, 17 }, aid2 { 6, 9, 6, 7, 9, 12, 10, 11, 14, 13, 16, 17, 15, 18, 16, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 33, 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 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 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 '00000371C07230004000000000000000000000000001600000003060 0000000000005801F400001E04040000000C0C81DE0232C7B2181408A4032462440083F8A0612A 3868983C36EC9A0D26A2E4B19B84302A64C011EAE807B0D0120E20000100000041004000020000 008200000000000000'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 "2-(3,4-dimethoxyphenyl)-3-oxido-1,3-benzothiazol-3-ium" }, { 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 "2-(3,4-dimethoxyphenyl)-3-oxido-1,3-benzothiazol-3-ium" }, { 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 "2-(3,4-dimethoxyphenyl)-3-oxido-1,3-benzothiazol-3-ium" }, { 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 "2-(3,4-dimethoxyphenyl)-3-oxido-1,3-benzothiazol-3-ium" }, { 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 "2-(3,4-dimethoxyphenyl)-3-oxidanidyl-1,3-benzothiazol-3-ium" }, { 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 "2-(3,4-dimethoxyphenyl)-3-oxido-1,3-benzothiazol-3-ium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H13NO3S/c1-18-12-8-7-10(9-13(12)19-2)15-16(17) 11-5-3-4-6-14(11)20-15/h3-9H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RSRURNUZIDQULO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "287.06161445" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H13NO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "287.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=[N+](C3=CC=CC=C3S2)[O-])OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=[N+](C3=CC=CC=C3S2)[O-])OC" }, { 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 { 722, 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 "287.06161445" } }, 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 1, tautomers -1 } } }