PC-Compounds ::= { { id { id cid 5310447 }, 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 }, element { s, o, o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21 }, aid2 { 9, 15, 11, 16, 12, 16, 17, 19, 18, 21, 20, 10, 15, 15, 20, 30, 10, 13, 14, 12, 13, 14, 22, 23, 24, 25, 18, 26, 27, 28, 29, 20, 21, 31 }, order { single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 62081, 10, -4 }, { 25836, 10, -4 }, { 25836, 10, -4 }, { 97917, 10, -4 }, { 107917, 10, -4 }, { 77917, 10, -4 }, { 62081, 10, -4 }, { 77917, 10, -4 }, { 52619, 10, -4 }, { 52619, 10, -4 }, { 35298, 10, -4 }, { 35298, 10, -4 }, { 43958, 10, -4 }, { 43958, 10, -4 }, { 67917, 10, -4 }, { 2, 10, 0 }, { 107917, 10, -4 }, { 112917, 10, -4 }, { 92917, 10, -4 }, { 82917, 10, -4 }, { 97917, 10, -4 }, { 43958, 10, -4 }, { 43958, 10, -4 }, { 15391, 10, -4 }, { 15391, 10, -4 }, { 113743, 10, -4 }, { 10684, 10, -3 }, { 117667, 10, -4 }, { 117667, 10, -4 }, { 81017, 10, -4 }, { 94817, 10, -4 } }, y { { 11708, 10, -4 }, { 11708, 10, -4 }, { -4387, 10, -4 }, { 366, 10, -3 }, { -1366, 10, -3 }, { -1366, 10, -3 }, { -4387, 10, -4 }, { 366, 10, -3 }, { 866, 10, -3 }, { -134, 10, -3 }, { 866, 10, -3 }, { -134, 10, -3 }, { 1366, 10, -3 }, { -634, 10, -3 }, { 366, 10, -3 }, { 366, 10, -3 }, { 366, 10, -3 }, { -5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -1366, 10, -3 }, { 1986, 10, -3 }, { -1254, 10, -3 }, { 7808, 10, -4 }, { -487, 10, -4 }, { 5781, 10, -4 }, { 9766, 10, -4 }, { -8985, 10, -4 }, { -1015, 10, -4 }, { 903, 10, -3 }, { -1903, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 9, 9, 10, 11, 11, 12 }, aid2 { 9, 15, 10, 15, 10, 13, 14, 12, 13, 14 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 46, 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 7 }, { 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 1 }, { 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 '00000371C07338004000000000000000000000000001624000003040 0000000000005801F000001E0410000000080CA1D60331DFB2C81408AC012572740283F8A9612A 3941983C76ECD89F26A2E4B89FA7302A6EC11B5EE8A7B050030000C00006000041000180000C00 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 "N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,3-dihydro- 1,4-dioxine-5-carboxamide" }, { 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 "N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,3-dihydro- 1,4-dioxin-5-carboxamide" }, { 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 "N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,3-d ihydro-1,4-dioxine-5-carboxamide" }, { 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 "N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,3-dihydro- 1,4-dioxine-5-carboxamide" }, { 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 "N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,3-dihydro- 1,4-dioxine-5-carboxamide" }, { 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 "N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2,3-dihydro- p-dioxin-5-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H10N2O5S/c16-12(10-5-17-1-2-18-10)15-13-14-7-3 -8-9(20-6-19-8)4-11(7)21-13/h3-5H,1-2,6H2,(H,14,15,16)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZLBALECABDZFAP-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 { 19, 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 "306.03104260" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H10N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "306.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC(=CO1)C(=O)NC2=NC3=CC4=C(C=C3S2)OCO4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COC(=CO1)C(=O)NC2=NC3=CC4=C(C=C3S2)OCO4" }, { 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 { 107, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "306.03104260" } }, count { heavy-atom 21, 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 } } }