PC-Compounds ::= { { id { id cid 56279554 }, 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, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 26, 27 }, aid2 { 2, 3, 8, 16, 17, 20, 27, 10, 10, 14, 15, 11, 17, 37, 24, 12, 13, 28, 14, 29, 30, 15, 31, 32, 33, 34, 35, 36, 18, 19, 20, 21, 38, 22, 39, 23, 24, 40, 24, 41, 25, 26, 27, 42, 43, 44, 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, double, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 4732, 10, -3 }, { 3057, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3, 10, 0 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 3866, 10, -3 }, { 2134, 10, -3 }, { 3866, 10, -3 }, { 4675, 10, -3 }, { 3, 10, 0 }, { 4366, 10, -3 }, { 56261, 10, -4 }, { 3366, 10, -3 }, { 35369, 10, -4 }, { 44766, 10, -4 }, { 40781, 10, -4 }, { 19219, 10, -4 }, { 15234, 10, -4 }, { 40781, 10, -4 }, { 44766, 10, -4 }, { 15234, 10, -4 }, { 19219, 10, -4 }, { 24631, 10, -4 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 1597, 10, -3 }, { 4403, 10, -3 }, { 47304, 10, -4 }, { 54345, 10, -4 }, { 62158, 10, -4 }, { 58177, 10, -4 }, { 30016, 10, -4 } }, y { { -12694, 10, -4 }, { -12694, 10, -4 }, { -12694, 10, -4 }, { 27306, 10, -4 }, { 48184, 10, -4 }, { -57694, 10, -4 }, { -57694, 10, -4 }, { -2694, 10, -4 }, { 27306, 10, -4 }, { -52694, 10, -4 }, { 17306, 10, -4 }, { 12306, 10, -4 }, { 12306, 10, -4 }, { 2306, 10, -4 }, { 2306, 10, -4 }, { -22694, 10, -4 }, { 32306, 10, -4 }, { -27694, 10, -4 }, { -27694, 10, -4 }, { 42306, 10, -4 }, { -37694, 10, -4 }, { -37694, 10, -4 }, { 48184, 10, -4 }, { -42694, 10, -4 }, { 57694, 10, -4 }, { 45094, 10, -4 }, { 57694, 10, -4 }, { 20406, 10, -4 }, { 11229, 10, -4 }, { 18132, 10, -4 }, { 18132, 10, -4 }, { 11229, 10, -4 }, { -352, 10, -3 }, { 3382, 10, -4 }, { 3382, 10, -4 }, { -352, 10, -3 }, { 30406, 10, -4 }, { -24594, 10, -4 }, { -24594, 10, -4 }, { -40794, 10, -4 }, { -40794, 10, -4 }, { 6271, 10, -3 }, { 39197, 10, -4 }, { 43178, 10, -4 }, { 5099, 10, -3 }, { 6271, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 16, 16, 18, 19, 20, 21, 22, 23, 25 }, aid2 { 20, 27, 18, 19, 21, 22, 23, 24, 24, 25, 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 { 643, 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 '00000371E07B38004000000000000000000000000001200000003C40 0000000000000001C000001E04144000000C2CE1D80632C582D044428902AD52D372C208102422 00288899CE6CCA0E263284F5BF873928E4D61198E9879817020A00040000000000000008000000 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 "3-methyl-N-[1-(4-nitrophenyl)sulfonyl-4-piperidyl]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 "3-methyl-N-[1-(4-nitrophenyl)sulfonyl-4-piperidinyl]-2-fur ancarboxamide" }, { 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 "3-methyl-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl ]furan-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 "3-methyl-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]furan- 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 "3-methyl-N-[1-(4-nitrophenyl)sulfonylpiperidin-4-yl]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 "3-methyl-N-(1-nosyl-4-piperidyl)-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/C17H19N3O6S/c1-12-8-11-26-16(12)17(21)18-13-6-9-1 9(10-7-13)27(24,25)15-4-2-14(3-5-15)20(22)23/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,1 8,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZTDWFAYEFMQSAJ-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 "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 "CC1=C(OC=C1)C(=O)NC2CCN(CC2)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 "CC1=C(OC=C1)C(=O)NC2CCN(CC2)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 } } }