PC-Compounds ::= { { id { id cid 9415908 }, 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 }, 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, 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, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 21, 22, 23, 23, 24, 25 }, aid2 { 2, 3, 8, 13, 22, 24, 21, 10, 10, 11, 12, 18, 21, 40, 24, 16, 26, 27, 17, 28, 29, 14, 15, 19, 30, 20, 31, 32, 33, 34, 35, 36, 37, 19, 20, 38, 39, 22, 23, 25, 41, 25, 42 }, order { double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { 49483, 10, -4 }, { 59483, 10, -4 }, { 39483, 10, -4 }, { 32733, 10, -4 }, { 32163, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 49483, 10, -4 }, { 49483, 10, -4 }, { 29945, 10, -4 }, { 58144, 10, -4 }, { 40823, 10, -4 }, { 49483, 10, -4 }, { 40823, 10, -4 }, { 58144, 10, -4 }, { 58144, 10, -4 }, { 40823, 10, -4 }, { 49483, 10, -4 }, { 40823, 10, -4 }, { 58144, 10, -4 }, { 40823, 10, -4 }, { 40823, 10, -4 }, { 48913, 10, -4 }, { 35823, 10, -4 }, { 45823, 10, -4 }, { 60264, 10, -4 }, { 64249, 10, -4 }, { 34717, 10, -4 }, { 38702, 10, -4 }, { 35454, 10, -4 }, { 63513, 10, -4 }, { 64344, 10, -4 }, { 58144, 10, -4 }, { 51944, 10, -4 }, { 47023, 10, -4 }, { 40823, 10, -4 }, { 34623, 10, -4 }, { 35454, 10, -4 }, { 63513, 10, -4 }, { 54853, 10, -4 }, { 5481, 10, -3 }, { 49467, 10, -4 } }, y { { 31307, 10, -4 }, { 31307, 10, -4 }, { 31307, 10, -4 }, { -29571, 10, -4 }, { -8693, 10, -4 }, { -56307, 10, -4 }, { -46126, 10, -4 }, { 41307, 10, -4 }, { -8693, 10, -4 }, { -47172, 10, -4 }, { 46307, 10, -4 }, { 46307, 10, -4 }, { 21307, 10, -4 }, { 16307, 10, -4 }, { 16307, 10, -4 }, { 56307, 10, -4 }, { 56307, 10, -4 }, { 1307, 10, -4 }, { 6307, 10, -4 }, { 6307, 10, -4 }, { -13693, 10, -4 }, { -23693, 10, -4 }, { -29571, 10, -4 }, { -39081, 10, -4 }, { -39081, 10, -4 }, { 40481, 10, -4 }, { 47384, 10, -4 }, { 47384, 10, -4 }, { 40481, 10, -4 }, { 19407, 10, -4 }, { 19407, 10, -4 }, { 56307, 10, -4 }, { 62507, 10, -4 }, { 56307, 10, -4 }, { 56307, 10, -4 }, { 62507, 10, -4 }, { 56307, 10, -4 }, { 3207, 10, -4 }, { 3207, 10, -4 }, { -11793, 10, -4 }, { -27655, 10, -4 }, { -44097, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 13, 13, 14, 15, 18, 18, 22, 23, 24 }, aid2 { 22, 24, 14, 15, 19, 20, 19, 20, 23, 25, 25 } } } } } }, 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 { 573, 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 6 }, { 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 '00000371E07338004000000000000000000000000001200000003000 0000000000000001C000001E0414400000080CC1D00432C582D044428900A5525372C208102D22 00288819CE6CCA0E2632C4B5BF8F3928E4D411D8E987BC17020000040000000000000008000000 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-(diethylsulfamoyl)phenyl]-5-nitro-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 "2021.05.07" }, value sval "N-[4-(diethylsulfamoyl)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 "2021.05.07" }, value sval "N-[4-(diethylsulfamoyl)phenyl]-5-nitrofuran-2-carbo xamide" }, { 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-(diethylsulfamoyl)phenyl]-5-nitrofuran-2-carboxamide" }, { 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-(diethylsulfamoyl)phenyl]-5-nitro-furan-2-carboxamide" }, { 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-(diethylsulfamoyl)phenyl]-5-nitro-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/C15H17N3O6S/c1-3-17(4-2)25(22,23)12-7-5-11(6-8-12 )16-15(19)13-9-10-14(24-13)18(20)21/h5-10H,3-4H2,1-2H3,(H,16,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TUZZIZOPQOMWIH-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 { 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 "367.08380644" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H17N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCN(CC)S(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=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 "CCN(CC)S(=O)(=O)C1=CC=C(C=C1)NC(=O)C2=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 { 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 "367.08380644" } }, count { heavy-atom 25, 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 } } }