PC-Compounds ::= { { id { id cid 45553364 }, 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 }, 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, 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, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 28, 28 }, aid2 { 2, 3, 8, 18, 21, 25, 29, 10, 10, 11, 14, 17, 21, 43, 29, 12, 16, 30, 13, 31, 32, 15, 33, 34, 15, 35, 36, 37, 38, 17, 39, 40, 41, 42, 19, 20, 22, 44, 23, 45, 25, 24, 46, 24, 47, 26, 27, 48, 49, 50, 28, 51, 29, 52 }, 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, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 16, below 30, parity any, type tetrahedral } }, 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 }, conformers { { x { { 96801, 10, -4 }, { 106801, 10, -4 }, { 86801, 10, -4 }, { 535, 10, -2 }, { 43794, 10, -4 }, { 2, 10, 0 }, { 35823, 10, -4 }, { 96801, 10, -4 }, { 6216, 10, -3 }, { 29945, 10, -4 }, { 88141, 10, -4 }, { 88141, 10, -4 }, { 96801, 10, -4 }, { 105461, 10, -4 }, { 105461, 10, -4 }, { 7948, 10, -3 }, { 7082, 10, -3 }, { 96801, 10, -4 }, { 88141, 10, -4 }, { 105461, 10, -4 }, { 535, 10, -2 }, { 88141, 10, -4 }, { 105461, 10, -4 }, { 96801, 10, -4 }, { 44839, 10, -4 }, { 96801, 10, -4 }, { 35704, 10, -4 }, { 29013, 10, -4 }, { 34013, 10, -4 }, { 88141, 10, -4 }, { 8602, 10, -3 }, { 82035, 10, -4 }, { 100786, 10, -4 }, { 92816, 10, -4 }, { 107582, 10, -4 }, { 111567, 10, -4 }, { 111567, 10, -4 }, { 107582, 10, -4 }, { 75495, 10, -4 }, { 83466, 10, -4 }, { 74805, 10, -4 }, { 66835, 10, -4 }, { 6216, 10, -3 }, { 82771, 10, -4 }, { 11083, 10, -3 }, { 82771, 10, -4 }, { 11083, 10, -3 }, { 90601, 10, -4 }, { 96801, 10, -4 }, { 103001, 10, -4 }, { 34415, 10, -4 }, { 22846, 10, -4 } }, y { { 5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 3, 10, 0 }, { 5055, 10, -4 }, { -7205, 10, -4 }, { -1425, 10, -3 }, { 15, 10, -1 }, { 15, 10, -1 }, { -616, 10, -3 }, { 2, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { 15, 10, -1 }, { 2, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { 2, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { 15, 10, -1 }, { -35, 10, -1 }, { 19067, 10, -4 }, { 11636, 10, -4 }, { 2976, 10, -4 }, { 138, 10, -2 }, { 35826, 10, -4 }, { 28923, 10, -4 }, { 3975, 10, -3 }, { 3975, 10, -3 }, { 14174, 10, -4 }, { 21077, 10, -4 }, { 28923, 10, -4 }, { 35826, 10, -4 }, { 1025, 10, -3 }, { 1025, 10, -3 }, { 2475, 10, -3 }, { 2475, 10, -3 }, { 88, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 }, { 25132, 10, -4 }, { 12284, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 11, 18, 18, 19, 20, 22, 23, 25, 27, 28 }, aid2 { 25, 29, 16, 19, 20, 22, 23, 24, 24, 27, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.05.05" }, 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 { 681, 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 '00000371E07B38004000000000000000000000000001200000003C40 0000000000000001C000001E04144000000C2CC1D804328582D044428902A1525372C208102C22 00288899CE6CCA0E263284F5BF8F3928E4D61198E987BC97020E10000000000000002000000000 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 "5-nitro-N-[2-[1-(p-tolylsulfonyl)-2-piperidyl]ethyl]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-[2-[1-(4-methylphenyl)sulfonyl-2-piperidinyl]ethyl]-5-ni tro-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-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethy l]-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-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-5-ni trofuran-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-[2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]ethyl]-5-ni tro-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 "5-nitro-N-[2-(1-tosyl-2-piperidyl)ethyl]-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/C19H23N3O6S/c1-14-5-7-16(8-6-14)29(26,27)21-13-3- 2-4-15(21)11-12-20-19(23)17-9-10-18(28-17)22(24)25/h5-10,15H,2-4,11-13H2,1H3,( H,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YUMTXNYQELOEBQ-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 { 32, 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 "421.13075664" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H23N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2CCNC(=O)C3=CC=C(O3)[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=CC=C(C=C1)S(=O)(=O)N2CCCCC2CCNC(=O)C3=CC=C(O3)[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 "421.13075664" } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }