PC-Compounds ::= { { id { id cid 3136342 }, 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 }, element { s, o, o, o, o, o, o, n, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 19, 19, 20, 21 }, aid2 { 3, 4, 9, 11, 17, 20, 18, 10, 10, 12, 18, 26, 29, 30, 20, 13, 14, 15, 16, 15, 22, 16, 23, 24, 25, 18, 19, 21, 27, 21, 28 }, order { double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 49483, 10, -4 }, { 32733, 10, -4 }, { 59483, 10, -4 }, { 39483, 10, -4 }, { 32163, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 49483, 10, -4 }, { 49483, 10, -4 }, { 29945, 10, -4 }, { 49483, 10, -4 }, { 49483, 10, -4 }, { 40823, 10, -4 }, { 58144, 10, -4 }, { 40823, 10, -4 }, { 58144, 10, -4 }, { 40823, 10, -4 }, { 40823, 10, -4 }, { 48913, 10, -4 }, { 35823, 10, -4 }, { 45823, 10, -4 }, { 35454, 10, -4 }, { 63513, 10, -4 }, { 35454, 10, -4 }, { 63513, 10, -4 }, { 54853, 10, -4 }, { 5481, 10, -3 }, { 49467, 10, -4 }, { 54853, 10, -4 }, { 44114, 10, -4 } }, y { { 37257, 10, -4 }, { -23621, 10, -4 }, { 37257, 10, -4 }, { 37257, 10, -4 }, { -2743, 10, -4 }, { -50357, 10, -4 }, { -40176, 10, -4 }, { -2743, 10, -4 }, { 47257, 10, -4 }, { -41222, 10, -4 }, { 27257, 10, -4 }, { 7257, 10, -4 }, { 22257, 10, -4 }, { 22257, 10, -4 }, { 12257, 10, -4 }, { 12257, 10, -4 }, { -17743, 10, -4 }, { -7743, 10, -4 }, { -23621, 10, -4 }, { -33131, 10, -4 }, { -33131, 10, -4 }, { 25357, 10, -4 }, { 25357, 10, -4 }, { 9157, 10, -4 }, { 9157, 10, -4 }, { -5843, 10, -4 }, { -21705, 10, -4 }, { -38147, 10, -4 }, { 50357, 10, -4 }, { 50357, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 11, 11, 12, 12, 13, 14, 17, 19, 20 }, aid2 { 17, 20, 13, 14, 15, 16, 15, 16, 19, 21, 21 } } } } } }, 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 { 503, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 2 }, { 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 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 "2021.10.14" }, value binary '00000371C07338004000000000000000000000000001200000003000 0000000000000001C000001E0414400000080C81D00030C582D044428900A5525372C208102D22 00288819C66CCA0E2632C4B5BF8F3928E4D411D8E987BC17020000040000000000000008000000 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 "5-nitro-N-(4-sulfamoylphenyl)furan-2-carboxamide" }, { 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 "5-nitro-N-(4-sulfamoylphenyl)-2-furancarboxamide" }, { 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 "5-nitro-N-(4-sulfamoylphenyl)furan-2-carboxamide" }, { 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 "5-nitro-N-(4-sulfamoylphenyl)furan-2-carboxamide" }, { 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 "5-nitro-N-(4-sulfamoylphenyl)furan-2-carboxamide" }, { 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 "5-nitro-N-(4-sulfamoylphenyl)-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C11H9N3O6S/c12-21(18,19)8-3-1-7(2-4-8)13-11(15)9- 5-6-10(20-9)14(16)17/h1-6H,(H,13,15)(H2,12,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SAYHLTLNKTVJLR-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 { 9, 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 "311.02120619" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C11H9N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "311.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1NC(=O)C2=CC=C(O2)[N+](=O)[O-])S(=O)(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1NC(=O)C2=CC=C(O2)[N+](=O)[O-])S(=O)(=O)N" }, { 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 { 157, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "311.02120619" } }, 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 } } }