PC-Compounds ::= { { id { id cid 4845973 }, 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 { s, o, o, o, o, o, o, n, n, n, 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 6, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 4, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 25, 25, 26, 26 }, aid2 { 2, 3, 8, 17, 24, 27, 23, 10, 10, 11, 12, 22, 23, 44, 27, 13, 28, 29, 14, 30, 31, 15, 32, 33, 16, 34, 35, 16, 36, 37, 38, 39, 18, 19, 20, 40, 21, 41, 22, 42, 22, 43, 24, 25, 26, 45, 27, 46 }, order { double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 3732, 10, -3 }, { 2732, 10, -3 }, { 4732, 10, -3 }, { 3675, 10, -3 }, { 2, 10, 0 }, { 35471, 10, -4 }, { 49483, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 39538, 10, -4 }, { 28311, 10, -4 }, { 4633, 10, -3 }, { 26086, 10, -4 }, { 48555, 10, -4 }, { 3232, 10, -3 }, { 4232, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2057, 10, -3 }, { 2366, 10, -3 }, { 3366, 10, -3 }, { 22111, 10, -4 }, { 26931, 10, -4 }, { 4771, 10, -3 }, { 5253, 10, -3 }, { 2222, 10, -3 }, { 205, 10, -2 }, { 54141, 10, -4 }, { 52421, 10, -4 }, { 337, 10, -2 }, { 26734, 10, -4 }, { 47906, 10, -4 }, { 40941, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 14674, 10, -4 }, { 20016, 10, -4 } }, y { { 27854, 10, -4 }, { 27854, 10, -4 }, { 27854, 10, -4 }, { -33024, 10, -4 }, { -12146, 10, -4 }, { -5976, 10, -3 }, { -4958, 10, -3 }, { 37854, 10, -4 }, { -12146, 10, -4 }, { -50625, 10, -4 }, { 42193, 10, -4 }, { 42193, 10, -4 }, { 51942, 10, -4 }, { 51942, 10, -4 }, { 5976, 10, -3 }, { 5976, 10, -3 }, { 17854, 10, -4 }, { 12854, 10, -4 }, { 12854, 10, -4 }, { 2854, 10, -4 }, { 2854, 10, -4 }, { -2146, 10, -4 }, { -17146, 10, -4 }, { -27146, 10, -4 }, { -33024, 10, -4 }, { -42535, 10, -4 }, { -42535, 10, -4 }, { 42193, 10, -4 }, { 36148, 10, -4 }, { 36148, 10, -4 }, { 42193, 10, -4 }, { 56789, 10, -4 }, { 49252, 10, -4 }, { 49252, 10, -4 }, { 56789, 10, -4 }, { 65805, 10, -4 }, { 6245, 10, -3 }, { 6245, 10, -3 }, { 65805, 10, -4 }, { 15954, 10, -4 }, { 15954, 10, -4 }, { -246, 10, -4 }, { -246, 10, -4 }, { -15246, 10, -4 }, { -31108, 10, -4 }, { -4755, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 17, 17, 18, 19, 20, 21, 24, 25, 26 }, aid2 { 24, 27, 18, 19, 20, 21, 22, 22, 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 { 628, 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 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 '00000371E07B38004000000000000000000000000001200000003000 0000058000000001C000001E0414400000080CC1D00430C582D044428900A5525372C208102D22 00288819CE6CCA0E2632C4B5BF8F3928E4D411D8E987BC17020000040000000000000008000000 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 "N-[4-(azepan-1-ylsulfonyl)phenyl]-5-nitro-furan-2-carboxam ide" }, { 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 "N-[4-(1-azepanylsulfonyl)phenyl]-5-nitro-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 "N-[4-(azepan-1-ylsulfonyl)phenyl]-5-nitrofuran-2-ca rboxamide" }, { 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 "N-[4-(azepan-1-ylsulfonyl)phenyl]-5-nitrofuran-2-carboxami de" }, { 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 "N-[4-(azepan-1-ylsulfonyl)phenyl]-5-nitro-furan-2-carboxam ide" }, { 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 "N-[4-(azepan-1-ylsulfonyl)phenyl]-5-nitro-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/C17H19N3O6S/c21-17(15-9-10-16(26-15)20(22)23)18-1 3-5-7-14(8-6-13)27(24,25)19-11-3-1-2-4-12-19/h5-10H,1-4,11-12H2,(H,18,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XDGCGGTUARSZLB-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 { 27, 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 "393.09945651" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H19N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "393.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O) [O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O) [O-]" }, { 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 { 134, 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 "393.09945651" } }, count { heavy-atom 27, 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 } } }