PC-Compounds ::= { { id { id cid 31747373 }, 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 }, element { s, f, f, f, 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 9, value -1 }, { aid 13, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 7, 7, 8, 9, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 22, 23, 24, 24, 25, 26 }, aid2 { 5, 6, 11, 14, 21, 21, 21, 23, 25, 22, 13, 13, 17, 27, 18, 22, 34, 25, 15, 16, 19, 30, 20, 31, 21, 28, 29, 19, 20, 32, 33, 23, 24, 26, 35, 26, 36 }, order { double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 49483, 10, -4 }, { 58144, 10, -4 }, { 68144, 10, -4 }, { 48144, 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 }, { 49483, 10, -4 }, { 58144, 10, -4 }, { 40823, 10, -4 }, { 58144, 10, -4 }, { 49483, 10, -4 }, { 58144, 10, -4 }, { 40823, 10, -4 }, { 58144, 10, -4 }, { 40823, 10, -4 }, { 40823, 10, -4 }, { 48913, 10, -4 }, { 35823, 10, -4 }, { 45823, 10, -4 }, { 44114, 10, -4 }, { 60264, 10, -4 }, { 64249, 10, -4 }, { 63513, 10, -4 }, { 35454, 10, -4 }, { 63513, 10, -4 }, { 35454, 10, -4 }, { 54853, 10, -4 }, { 5481, 10, -3 }, { 49467, 10, -4 } }, y { { 26307, 10, -4 }, { 61307, 10, -4 }, { 51307, 10, -4 }, { 51307, 10, -4 }, { 26307, 10, -4 }, { 26307, 10, -4 }, { -34571, 10, -4 }, { -13693, 10, -4 }, { -61307, 10, -4 }, { -51126, 10, -4 }, { 36307, 10, -4 }, { -13693, 10, -4 }, { -52172, 10, -4 }, { 16307, 10, -4 }, { 11307, 10, -4 }, { 11307, 10, -4 }, { 41307, 10, -4 }, { -3693, 10, -4 }, { 1307, 10, -4 }, { 1307, 10, -4 }, { 51307, 10, -4 }, { -18693, 10, -4 }, { -28693, 10, -4 }, { -34571, 10, -4 }, { -44081, 10, -4 }, { -44081, 10, -4 }, { 39407, 10, -4 }, { 35481, 10, -4 }, { 42384, 10, -4 }, { 14407, 10, -4 }, { 14407, 10, -4 }, { -1793, 10, -4 }, { -1793, 10, -4 }, { -16793, 10, -4 }, { -32655, 10, -4 }, { -49097, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 14, 14, 15, 16, 18, 18, 23, 24, 25 }, aid2 { 23, 25, 15, 16, 19, 20, 19, 20, 24, 26, 26 } } } } } }, 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 { 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 "2021.10.14" }, value ival 10 }, { 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 2 }, { 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 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 "2021.10.14" }, value binary '00000371C07339804000000000000000000000000001200000003000 0000000000000001C000001F0414400000080CC1D01430C582D044428900A5525372C208102D22 00288899C66CCA0E2632C4B5BF8F3928E4D411D8E987BC17020000040000000000000008000000 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 "5-nitro-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]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 "2021.10.14" }, value sval "5-nitro-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-2-fura ncarboxamide" }, { 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 "5-nitro-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl] furan-2-carboxamide" }, { 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 "5-nitro-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]furan-2 -carboxamide" }, { 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 "5-nitro-N-[4-[2,2,2-tris(fluoranyl)ethylsulfamoyl]phenyl]f uran-2-carboxamide" }, { 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 "5-nitro-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]-2-fura mide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H10F3N3O6S/c14-13(15,16)7-17-26(23,24)9-3-1-8( 2-4-9)18-12(20)10-5-6-11(25-10)19(21)22/h1-6,17H,7H2,(H,18,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "QQPNSKBODIQZOS-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 { 24, 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 "393.02424071" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H10F3N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "393.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1NC(=O)C2=CC=C(O2)[N+](=O)[O-])S(=O)(=O)NCC(F)( F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=CC=C1NC(=O)C2=CC=C(O2)[N+](=O)[O-])S(=O)(=O)NCC(F)( F)F" }, { 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 { 143, 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 "393.02424071" } }, 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 } } }