PC-Compounds ::= { { id { id cid 51143212 }, 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, 4, 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, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 23, 24, 25, 25, 26, 26 }, aid2 { 2, 3, 8, 16, 24, 27, 23, 10, 10, 11, 12, 19, 23, 44, 27, 13, 28, 29, 14, 30, 31, 15, 32, 33, 15, 34, 35, 36, 37, 17, 18, 20, 21, 19, 38, 22, 22, 39, 40, 41, 42, 43, 24, 25, 26, 45, 27, 46 }, order { double, double, single, single, single, single, double, 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, double, single, single, double, single, single, 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 }, conformers { { x { { 3732, 10, -3 }, { 4732, 10, -3 }, { 2732, 10, -3 }, { 72437, 10, -4 }, { 45981, 10, -4 }, { 94951, 10, -4 }, { 93141, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 89073, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 64347, 10, -4 }, { 74128, 10, -4 }, { 79128, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3732, 10, -3 }, { 6001, 10, -3 }, { 59739, 10, -4 }, { 7665, 10, -3 } }, y { { 13512, 10, -4 }, { 13512, 10, -4 }, { 13512, 10, -4 }, { -2742, 10, -3 }, { -31488, 10, -4 }, { -41897, 10, -4 }, { -24671, 10, -4 }, { 23512, 10, -4 }, { -16488, 10, -4 }, { -33807, 10, -4 }, { 28512, 10, -4 }, { 28512, 10, -4 }, { 38512, 10, -4 }, { 38512, 10, -4 }, { 43512, 10, -4 }, { 3512, 10, -4 }, { -1488, 10, -4 }, { -1488, 10, -4 }, { -11488, 10, -4 }, { -11488, 10, -4 }, { 3512, 10, -4 }, { -16488, 10, -4 }, { -26488, 10, -4 }, { -31488, 10, -4 }, { -41433, 10, -4 }, { -43512, 10, -4 }, { -34852, 10, -4 }, { 22686, 10, -4 }, { 29589, 10, -4 }, { 29589, 10, -4 }, { 22686, 10, -4 }, { 37436, 10, -4 }, { 44338, 10, -4 }, { 44338, 10, -4 }, { 37436, 10, -4 }, { 48262, 10, -4 }, { 48262, 10, -4 }, { 1612, 10, -4 }, { -14588, 10, -4 }, { 8882, 10, -4 }, { 6612, 10, -4 }, { -1857, 10, -4 }, { -22688, 10, -4 }, { -13388, 10, -4 }, { -45582, 10, -4 }, { -49176, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 16, 16, 17, 18, 19, 20, 24, 25, 26 }, aid2 { 24, 27, 17, 18, 20, 19, 22, 22, 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 { 653, 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 0000000000000001C000001E04144000000C0CC1D80432C582D044428902A5525372C208102D22 00288819CE6CCA0E2632C4B5BF8F392CE4D411D8E987BC97020E08000000200400001000000040 080000000000000000'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-methyl-3-(1-piperidylsulfonyl)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-methyl-3-(1-piperidinylsulfonyl)phenyl]-5-nitro-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 "N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-5-nitro 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 "N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-5-nitrofuran-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-methyl-3-piperidin-1-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-methyl-3-piperidinosulfonyl-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/C17H19N3O6S/c1-12-5-6-13(18-17(21)14-7-8-16(26-14 )20(22)23)11-15(12)27(24,25)19-9-3-2-4-10-19/h5-8,11H,2-4,9-10H2,1H3,(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 "OIPLRFRTYZKUGA-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 { 27, 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(C=C(C=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-])S(=O)(=O)N3CC CCC3" }, { 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(C=C(C=C1)NC(=O)C2=CC=C(O2)[N+](=O)[O-])S(=O)(=O)N3CC CCC3" }, { 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 } } }