PC-Compounds ::= { { id { id cid 51396079 }, 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 }, element { s, o, o, o, o, o, o, o, n, 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 }, charge { { aid 6, value -1 }, { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 20, 20, 21, 22, 23, 24, 24, 24 }, aid2 { 3, 4, 10, 12, 19, 21, 18, 23, 11, 11, 13, 18, 29, 23, 21, 14, 15, 16, 17, 16, 25, 17, 26, 27, 28, 19, 20, 22, 30, 22, 31, 24, 32, 33, 34 }, order { double, double, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single } }, stereo { planar { left 10, ltop -1, lbottom 1, right 23, rtop 6, rbottom 24, parity any, type planar } }, 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 }, conformers { { x { { 3732, 10, -3 }, { 3675, 10, -3 }, { 4732, 10, -3 }, { 2732, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 35471, 10, -4 }, { 49483, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 39538, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2057, 10, -3 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 14674, 10, -4 }, { 20016, 10, -4 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { 31307, 10, -4 }, { -29571, 10, -4 }, { 31307, 10, -4 }, { 31307, 10, -4 }, { -8693, 10, -4 }, { 56307, 10, -4 }, { -56307, 10, -4 }, { -46126, 10, -4 }, { -8693, 10, -4 }, { 41307, 10, -4 }, { -47172, 10, -4 }, { 21307, 10, -4 }, { 1307, 10, -4 }, { 16307, 10, -4 }, { 16307, 10, -4 }, { 6307, 10, -4 }, { 6307, 10, -4 }, { -13693, 10, -4 }, { -23693, 10, -4 }, { -29571, 10, -4 }, { -39081, 10, -4 }, { -39081, 10, -4 }, { 46307, 10, -4 }, { 41307, 10, -4 }, { 19407, 10, -4 }, { 19407, 10, -4 }, { 3207, 10, -4 }, { 3207, 10, -4 }, { -11793, 10, -4 }, { -27655, 10, -4 }, { -44097, 10, -4 }, { 35938, 10, -4 }, { 38207, 10, -4 }, { 46676, 10, -4 } }, style { annotation { aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 12, 12, 13, 13, 14, 15, 19, 20, 21 }, aid2 { 19, 21, 23, 14, 15, 16, 17, 16, 17, 20, 22, 22 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 615, 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 8 }, { 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 '00000371C07338004000000000000000000000000001200000003000 0000000000000001C000001E0414400000080C81D00032C582D04442A900A5725372C208102D22 00288819D66CCA0E2632C4B5BF8F3928E4D411D8E987BC17020000040000000000000008000000 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 "N-[4-[(5-nitrofuran-2-carbonyl)amino]phenyl]sulfonylethani midate" }, { 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-[4-[[(5-nitro-2-furanyl)-oxomethyl]amino]phenyl]sulfonyl ethanimidate" }, { 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-[4-[(5-nitrofuran-2-carbonyl)amino]phenyl]sulfony lethanimidate" }, { 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-[4-[(5-nitrofuran-2-carbonyl)amino]phenyl]sulfonylethani midate" }, { 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-[4-[(5-nitrofuran-2-yl)carbonylamino]phenyl]sulfonyletha nimidate" }, { 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-[4-[(5-nitro-2-furoyl)amino]phenyl]sulfonylacetimidate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H11N3O7S/c1-8(17)15-24(21,22)10-4-2-9(3-5-10)1 4-13(18)11-6-7-12(23-11)16(19)20/h2-7H,1H3,(H,14,18)(H,15,17)/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ARLJRHBBHNOZOY-UHFFFAOYSA-M" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 22, 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 "352.02394584" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H10N3O7S-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)[N+](=O)[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 "CC(=NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)[N+](=O)[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 { 166, 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 "352.02394584" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }