PC-Compounds ::= { { id { id cid 43790308 }, 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, n, n, n, 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 }, charge { { aid 5, value -1 }, { aid 9, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 18, 19, 19, 21, 21, 21 }, aid2 { 3, 4, 8, 10, 17, 20, 9, 9, 11, 12, 24, 21, 29, 20, 13, 14, 15, 16, 17, 22, 23, 15, 25, 16, 26, 27, 28, 18, 19, 30, 20, 31, 32, 33, 34 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { 3675, 10, -3 }, { 3618, 10, -3 }, { 4675, 10, -3 }, { 2675, 10, -3 }, { 34901, 10, -4 }, { 48913, 10, -4 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 38968, 10, -4 }, { 3675, 10, -3 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 2309, 10, -3 }, { 3309, 10, -3 }, { 45411, 10, -4 }, { 2597, 10, -3 }, { 21984, 10, -4 }, { 4212, 10, -3 }, { 22721, 10, -4 }, { 5078, 10, -3 }, { 22721, 10, -4 }, { 5078, 10, -3 }, { 31381, 10, -4 }, { 14103, 10, -4 }, { 19446, 10, -4 }, { 48511, 10, -4 }, { 5078, 10, -3 }, { 42311, 10, -4 } }, y { { 36307, 10, -4 }, { -24571, 10, -4 }, { 36307, 10, -4 }, { 36307, 10, -4 }, { -51307, 10, -4 }, { -41126, 10, -4 }, { -3693, 10, -4 }, { 46307, 10, -4 }, { -42172, 10, -4 }, { 26307, 10, -4 }, { 6307, 10, -4 }, { -8693, 10, -4 }, { 21307, 10, -4 }, { 21307, 10, -4 }, { 11307, 10, -4 }, { 11307, 10, -4 }, { -18693, 10, -4 }, { -24571, 10, -4 }, { -34081, 10, -4 }, { -34081, 10, -4 }, { 51307, 10, -4 }, { -2867, 10, -4 }, { -977, 10, -3 }, { -6793, 10, -4 }, { 24407, 10, -4 }, { 24407, 10, -4 }, { 8207, 10, -4 }, { 8207, 10, -4 }, { 49407, 10, -4 }, { -22655, 10, -4 }, { -39097, 10, -4 }, { 45938, 10, -4 }, { 54407, 10, -4 }, { 56676, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 10, 10, 11, 11, 13, 14, 17, 18, 19 }, aid2 { 17, 20, 13, 14, 15, 16, 15, 16, 18, 19, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2009.07.13" }, 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 { 451, 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 2 }, { 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 5 }, { 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 0000000000000001C000001E0414400000080CC1D00432C582D044428900A5525370C208102D22 002888998E6CCA0E2632C4B5BB8F3928E4D011D8E987BC11020000040000000000000008000000 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-methyl-4-[(5-nitro-2-furyl)methylamino]benzenesulfonamide" }, { 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-methyl-4-[(5-nitro-2-furanyl)methylamino]benzenesulfonam ide" }, { 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-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzenes ulfonamide" }, { 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-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzenesulfonam 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 "N-methyl-4-[(5-nitrofuran-2-yl)methylamino]benzenesulfonam 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 "N-methyl-4-[(5-nitro-2-furyl)methylamino]benzenesulfonamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H13N3O5S/c1-13-21(18,19)11-5-2-9(3-6-11)14-8-1 0-4-7-12(20-10)15(16)17/h2-7,13-14H,8H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SEXVKWOOCPQEFA-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 { 16, 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 "311.05759170" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H13N3O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "311.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CNS(=O)(=O)C1=CC=C(C=C1)NCC2=CC=C(O2)[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 "CNS(=O)(=O)C1=CC=C(C=C1)NCC2=CC=C(O2)[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 { 126, 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 "311.05759170" } }, 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 } } }