PC-Compounds ::= { { id { id cid 52940457 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, 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, c, c, c, c, c, h, h, h, h, h, h, h, h, 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, 5, 5, 6, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 29, 29, 30, 30 }, aid2 { 2, 3, 8, 21, 27, 28, 31, 10, 10, 18, 19, 26, 27, 54, 31, 12, 13, 14, 15, 16, 32, 33, 17, 34, 35, 18, 36, 37, 19, 38, 39, 20, 40, 41, 20, 42, 43, 44, 45, 46, 47, 48, 49, 22, 23, 24, 50, 25, 51, 26, 52, 26, 53, 28, 29, 30, 55, 31, 56 }, order { double, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 32163, 10, -4 }, { 42163, 10, -4 }, { 22163, 10, -4 }, { 49483, 10, -4 }, { 32733, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 32163, 10, -4 }, { 32163, 10, -4 }, { 29945, 10, -4 }, { 32163, 10, -4 }, { 40823, 10, -4 }, { 23503, 10, -4 }, { 40823, 10, -4 }, { 23503, 10, -4 }, { 40823, 10, -4 }, { 23503, 10, -4 }, { 40823, 10, -4 }, { 23503, 10, -4 }, { 32163, 10, -4 }, { 32163, 10, -4 }, { 23503, 10, -4 }, { 40823, 10, -4 }, { 23503, 10, -4 }, { 40823, 10, -4 }, { 32163, 10, -4 }, { 40823, 10, -4 }, { 40823, 10, -4 }, { 48913, 10, -4 }, { 45823, 10, -4 }, { 35823, 10, -4 }, { 46929, 10, -4 }, { 42944, 10, -4 }, { 21382, 10, -4 }, { 17397, 10, -4 }, { 42944, 10, -4 }, { 46929, 10, -4 }, { 17397, 10, -4 }, { 21382, 10, -4 }, { 42944, 10, -4 }, { 46929, 10, -4 }, { 17397, 10, -4 }, { 21382, 10, -4 }, { 46929, 10, -4 }, { 42944, 10, -4 }, { 21382, 10, -4 }, { 17397, 10, -4 }, { 28178, 10, -4 }, { 36148, 10, -4 }, { 18133, 10, -4 }, { 46192, 10, -4 }, { 18133, 10, -4 }, { 46192, 10, -4 }, { 26794, 10, -4 }, { 5481, 10, -3 }, { 49467, 10, -4 } }, y { { -18807, 10, -4 }, { -18807, 10, -4 }, { -18807, 10, -4 }, { 21193, 10, -4 }, { 42071, 10, -4 }, { 68807, 10, -4 }, { 58626, 10, -4 }, { -28807, 10, -4 }, { 21193, 10, -4 }, { 59672, 10, -4 }, { -48807, 10, -4 }, { -53807, 10, -4 }, { -53807, 10, -4 }, { -43807, 10, -4 }, { -43807, 10, -4 }, { -63807, 10, -4 }, { -63807, 10, -4 }, { -33807, 10, -4 }, { -33807, 10, -4 }, { -68807, 10, -4 }, { -8807, 10, -4 }, { -3807, 10, -4 }, { -3807, 10, -4 }, { 6193, 10, -4 }, { 6193, 10, -4 }, { 11193, 10, -4 }, { 26193, 10, -4 }, { 36193, 10, -4 }, { 42071, 10, -4 }, { 51581, 10, -4 }, { 51581, 10, -4 }, { -54884, 10, -4 }, { -47981, 10, -4 }, { -47981, 10, -4 }, { -54884, 10, -4 }, { -49633, 10, -4 }, { -4273, 10, -3 }, { -4273, 10, -3 }, { -49633, 10, -4 }, { -69633, 10, -4 }, { -6273, 10, -3 }, { -6273, 10, -3 }, { -69633, 10, -4 }, { -34884, 10, -4 }, { -27981, 10, -4 }, { -27981, 10, -4 }, { -34884, 10, -4 }, { -73556, 10, -4 }, { -73556, 10, -4 }, { -6907, 10, -4 }, { -6907, 10, -4 }, { 9293, 10, -4 }, { 9293, 10, -4 }, { 24293, 10, -4 }, { 40155, 10, -4 }, { 56597, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 21, 21, 22, 23, 24, 25, 28, 29, 30 }, aid2 { 28, 31, 22, 23, 24, 25, 26, 26, 29, 30, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 753, 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 '00000371E07B38004000000000000000000000000001200000003C60 8000000000000001C000001E04144000000E0CC1D00430C582D044428900A5525372C208102D22 00288819CE6CCA0E2632C4B5BF8F3928E4D411D8E987BC97C20F00040000000000000008000000 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-(3-azaspiro[5.5]undecan-3-ylsulfonyl)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-(3-azaspiro[5.5]undecan-3-ylsulfonyl)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-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5 -nitrofuran-2-carboxamide" }, { 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-(3-azaspiro[5.5]undecan-3-ylsulfonyl)phenyl]-5-nitrof uran-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-(3-azaspiro[5.5]undecan-3-ylsulfonyl)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-(3-azaspiro[5.5]undecan-3-ylsulfonyl)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/C21H25N3O6S/c25-20(18-8-9-19(30-18)24(26)27)22-16 -4-6-17(7-5-16)31(28,29)23-14-12-21(13-15-23)10-2-1-3-11-21/h4-9H,1-3,10-15H2, (H,22,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IZEYMPOIFOEGMN-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 { 46, 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 "447.14640670" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H25N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "447.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2(CC1)CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4=CC=C(O4) [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 "C1CCC2(CC1)CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)NC(=O)C4=CC=C(O4) [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 "447.14640670" } }, count { heavy-atom 31, 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 } } }