PC-Compounds ::= { { id { id cid 4840582 }, 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 }, 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, 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, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25 }, aid2 { 2, 3, 8, 16, 23, 26, 22, 10, 10, 11, 12, 19, 22, 41, 26, 13, 27, 28, 14, 29, 30, 15, 31, 32, 15, 33, 34, 35, 36, 17, 18, 19, 37, 20, 38, 21, 21, 39, 40, 23, 24, 25, 42, 26, 43 }, 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, double, double, single, single, single, single, double, 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 }, conformers { { x { { 7082, 10, -3 }, { 8082, 10, -3 }, { 6082, 10, -3 }, { 43794, 10, -4 }, { 6216, 10, -3 }, { 2, 10, 0 }, { 35823, 10, -4 }, { 7082, 10, -3 }, { 535, 10, -2 }, { 29945, 10, -4 }, { 7948, 10, -3 }, { 6216, 10, -3 }, { 7948, 10, -3 }, { 6216, 10, -3 }, { 7082, 10, -3 }, { 7082, 10, -3 }, { 6216, 10, -3 }, { 7948, 10, -3 }, { 6216, 10, -3 }, { 7948, 10, -3 }, { 7082, 10, -3 }, { 535, 10, -2 }, { 44839, 10, -4 }, { 35704, 10, -4 }, { 29013, 10, -4 }, { 34013, 10, -4 }, { 81601, 10, -4 }, { 85586, 10, -4 }, { 56054, 10, -4 }, { 60039, 10, -4 }, { 85586, 10, -4 }, { 81601, 10, -4 }, { 60039, 10, -4 }, { 56054, 10, -4 }, { 74805, 10, -4 }, { 66835, 10, -4 }, { 5679, 10, -3 }, { 8485, 10, -3 }, { 8485, 10, -3 }, { 7082, 10, -3 }, { 4813, 10, -3 }, { 34415, 10, -4 }, { 22846, 10, -4 } }, y { { 22125, 10, -4 }, { 22125, 10, -4 }, { 22125, 10, -4 }, { -3282, 10, -3 }, { -22875, 10, -4 }, { -4508, 10, -3 }, { -52125, 10, -4 }, { 32125, 10, -4 }, { -7875, 10, -4 }, { -44035, 10, -4 }, { 37125, 10, -4 }, { 37125, 10, -4 }, { 47125, 10, -4 }, { 47125, 10, -4 }, { 52125, 10, -4 }, { 12125, 10, -4 }, { 7125, 10, -4 }, { 7125, 10, -4 }, { -2875, 10, -4 }, { -2875, 10, -4 }, { -7875, 10, -4 }, { -17875, 10, -4 }, { -22875, 10, -4 }, { -18808, 10, -4 }, { -26239, 10, -4 }, { -34899, 10, -4 }, { 31299, 10, -4 }, { 38202, 10, -4 }, { 38202, 10, -4 }, { 31299, 10, -4 }, { 46048, 10, -4 }, { 52951, 10, -4 }, { 52951, 10, -4 }, { 46048, 10, -4 }, { 56874, 10, -4 }, { 56874, 10, -4 }, { 10225, 10, -4 }, { 10225, 10, -4 }, { -5975, 10, -4 }, { -14075, 10, -4 }, { -4775, 10, -4 }, { -12743, 10, -4 }, { -25591, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 16, 16, 17, 18, 19, 20, 23, 24, 25 }, aid2 { 23, 26, 17, 18, 19, 20, 21, 21, 24, 25, 26 } } } } } }, 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 { 623, 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 "2021.05.07" }, 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 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 "2021.05.07" }, value binary '00000371E07B38004000000000000000000000000001200000003C40 0000000000000001C000001E0414400000080CC1D00430C582D044428900A5525372C208102D22 00288819CE6CCA0E2632C4B5BF8F392CE4D411D8E987BC17020000000000200000000000000040 000000000000000000'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 "5-nitro-N-[3-(1-piperidylsulfonyl)phenyl]furan-2-carboxami de" }, { 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 "5-nitro-N-[3-(1-piperidinylsulfonyl)phenyl]-2-furancarboxa mide" }, { 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 "5-nitro-N-(3-piperidin-1-ylsulfonylphenyl)furan-2-c arboxamide" }, { 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 "5-nitro-N-(3-piperidin-1-ylsulfonylphenyl)furan-2-carboxam ide" }, { 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 "5-nitro-N-(3-piperidin-1-ylsulfonylphenyl)furan-2-carboxam ide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "5-nitro-N-(3-piperidinosulfonylphenyl)-2-furamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H17N3O6S/c20-16(14-7-8-15(25-14)19(21)22)17-12 -5-4-6-13(11-12)26(23,24)18-9-2-1-3-10-18/h4-8,11H,1-3,9-10H2,(H,17,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JLZOTRINRSGRLQ-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 { 23, 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 "379.08380644" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H17N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "379.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCN(CC1)S(=O)(=O)C2=CC=CC(=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 "2021.05.07" }, value sval "C1CCN(CC1)S(=O)(=O)C2=CC=CC(=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 "2021.05.07" }, value fval { 134, 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 "379.08380644" } }, count { heavy-atom 26, 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 } } }