PC-Compounds ::= { { id { id cid 56279810 }, 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 }, 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, 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, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27 }, aid2 { 2, 3, 8, 17, 16, 23, 27, 10, 10, 14, 15, 16, 18, 37, 24, 12, 13, 16, 28, 14, 29, 30, 15, 31, 32, 33, 34, 35, 36, 19, 20, 23, 38, 39, 21, 40, 22, 41, 24, 42, 24, 43, 25, 26, 44, 27, 45, 46 }, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 2134, 10, -3 }, { 48366, 10, -4 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 4732, 10, -3 }, { 3, 10, 0 }, { 56456, 10, -4 }, { 63147, 10, -4 }, { 58147, 10, -4 }, { 35369, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 4403, 10, -3 }, { 3654, 10, -3 }, { 32554, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 57745, 10, -4 }, { 69313, 10, -4 }, { 60669, 10, -4 } }, y { { -13512, 10, -4 }, { -13512, 10, -4 }, { -13512, 10, -4 }, { 31488, 10, -4 }, { 56433, 10, -4 }, { -58512, 10, -4 }, { -58512, 10, -4 }, { -3512, 10, -4 }, { 31488, 10, -4 }, { -53512, 10, -4 }, { 16488, 10, -4 }, { 11488, 10, -4 }, { 11488, 10, -4 }, { 1488, 10, -4 }, { 1488, 10, -4 }, { 26488, 10, -4 }, { -23512, 10, -4 }, { 41488, 10, -4 }, { -28512, 10, -4 }, { -28512, 10, -4 }, { -38512, 10, -4 }, { -38512, 10, -4 }, { 46488, 10, -4 }, { -43512, 10, -4 }, { 4242, 10, -3 }, { 49852, 10, -4 }, { 58512, 10, -4 }, { 19588, 10, -4 }, { 17314, 10, -4 }, { 10411, 10, -4 }, { 10411, 10, -4 }, { 17314, 10, -4 }, { 2564, 10, -4 }, { -4338, 10, -4 }, { -4338, 10, -4 }, { 2564, 10, -4 }, { 28388, 10, -4 }, { 47314, 10, -4 }, { 40411, 10, -4 }, { -25412, 10, -4 }, { -25412, 10, -4 }, { -41612, 10, -4 }, { -41612, 10, -4 }, { 36356, 10, -4 }, { 49204, 10, -4 }, { 64176, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 17, 17, 19, 20, 21, 22, 23, 25, 26 }, aid2 { 23, 27, 19, 20, 21, 22, 24, 24, 25, 26, 27 } } } } } }, 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 { 628, 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 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 '00000371E07B38004000000000000000000000000001200000003C40 0000000000000001C000001E04144000000D0CE1D00630C582D044428900AD52D370C208102422 002888998E6CCA0E263284B5BB873928E4D61198E9879C11020A00040000000000000008000000 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-(2-furylmethyl)-1-(4-nitrophenyl)sulfonyl-piperidine-4-c arboxamide" }, { 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-(2-furanylmethyl)-1-(4-nitrophenyl)sulfonyl-4-piperidine carboxamide" }, { 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-(furan-2-ylmethyl)-1-(4-nitrophenyl)sulfonylpiper idine-4-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-(furan-2-ylmethyl)-1-(4-nitrophenyl)sulfonylpiperidine-4 -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-(furan-2-ylmethyl)-1-(4-nitrophenyl)sulfonyl-piperidine- 4-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-(2-furfuryl)-1-nosyl-isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H19N3O6S/c21-17(18-12-15-2-1-11-26-15)13-7-9-1 9(10-8-13)27(24,25)16-5-3-14(4-6-16)20(22)23/h1-6,11,13H,7-10,12H2,(H,18,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DZBFANMSCPWQEC-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 { 13, 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 "393.09945651" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H19N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C(=O)NCC2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)[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 "C1CN(CCC1C(=O)NCC2=CC=CO2)S(=O)(=O)C3=CC=C(C=C3)[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 "393.09945651" } }, count { heavy-atom 27, 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 } } }