PC-Compounds ::= { { id { id cid 60159362 }, 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 }, element { s, s, o, o, o, o, o, o, o, n, n, n, n, 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 }, charge { { aid 6, value -1 }, { aid 13, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 8, 8, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 27, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 3, 4, 10, 20, 23, 28, 19, 13, 13, 29, 30, 29, 16, 18, 19, 23, 41, 23, 27, 26, 15, 16, 19, 32, 17, 33, 34, 35, 36, 18, 37, 38, 39, 40, 21, 22, 24, 42, 25, 43, 26, 44, 26, 45, 28, 29, 46, 31, 47, 48, 49, 50, 51 }, order { double, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 15, top 16, bottom 19, below 32, 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 }, conformers { { x { { 93454, 10, -4 }, { 66428, 10, -4 }, { 103454, 10, -4 }, { 83454, 10, -4 }, { 67473, 10, -4 }, { 102114, 10, -4 }, { 84793, 10, -4 }, { 35823, 10, -4 }, { 37634, 10, -4 }, { 93454, 10, -4 }, { 76133, 10, -4 }, { 58338, 10, -4 }, { 93454, 10, -4 }, { 84793, 10, -4 }, { 93454, 10, -4 }, { 84793, 10, -4 }, { 102114, 10, -4 }, { 102114, 10, -4 }, { 76133, 10, -4 }, { 93454, 10, -4 }, { 84793, 10, -4 }, { 102114, 10, -4 }, { 67473, 10, -4 }, { 84793, 10, -4 }, { 102114, 10, -4 }, { 93454, 10, -4 }, { 51646, 10, -4 }, { 56646, 10, -4 }, { 41701, 10, -4 }, { 25878, 10, -4 }, { 2, 10, 0 }, { 84793, 10, -4 }, { 97439, 10, -4 }, { 89468, 10, -4 }, { 78688, 10, -4 }, { 82673, 10, -4 }, { 10822, 10, -3 }, { 104234, 10, -4 }, { 104234, 10, -4 }, { 10822, 10, -3 }, { 81502, 10, -4 }, { 79424, 10, -4 }, { 107483, 10, -4 }, { 79424, 10, -4 }, { 107483, 10, -4 }, { 54124, 10, -4 }, { 20305, 10, -4 }, { 27587, 10, -4 }, { 25016, 10, -4 }, { 16356, 10, -4 }, { 14984, 10, -4 } }, y { { -8727, 10, -4 }, { 46218, 10, -4 }, { -8727, 10, -4 }, { -8727, 10, -4 }, { 16273, 10, -4 }, { -53727, 10, -4 }, { -53727, 10, -4 }, { 46682, 10, -4 }, { 29456, 10, -4 }, { 1273, 10, -4 }, { 31273, 10, -4 }, { 32206, 10, -4 }, { -48727, 10, -4 }, { 16273, 10, -4 }, { 21273, 10, -4 }, { 6273, 10, -4 }, { 16273, 10, -4 }, { 6273, 10, -4 }, { 21273, 10, -4 }, { -18727, 10, -4 }, { -23727, 10, -4 }, { -23727, 10, -4 }, { 36273, 10, -4 }, { -33727, 10, -4 }, { -33727, 10, -4 }, { -38727, 10, -4 }, { 39637, 10, -4 }, { 48297, 10, -4 }, { 38592, 10, -4 }, { 45637, 10, -4 }, { 53727, 10, -4 }, { 22473, 10, -4 }, { 26023, 10, -4 }, { 26022, 10, -4 }, { 735, 10, -3 }, { 447, 10, -4 }, { 15196, 10, -4 }, { 22099, 10, -4 }, { 447, 10, -4 }, { 735, 10, -3 }, { 34373, 10, -4 }, { -20627, 10, -4 }, { -20627, 10, -4 }, { -36827, 10, -4 }, { -36827, 10, -4 }, { 53961, 10, -4 }, { 42919, 10, -4 }, { 39677, 10, -4 }, { 57371, 10, -4 }, { 58743, 10, -4 }, { 50083, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 12, 12, 14, 20, 20, 21, 22, 24, 25, 27 }, aid2 { 23, 28, 23, 27, 19, 21, 22, 24, 25, 26, 26, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 775, 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 10 }, { 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 7 }, { 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 '00000371E07BB8006000000000000000000000000001600000003C40 0000000000000001C000001E04144000000D08E5D606B3D992D8540AAD0125F27F74C2F0B9670A 3929881D986CCA8A243AA0F9B987200068910298E8A71801000C00040000000000000008000000 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 "ethyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]thiazole-4-carboxyla te" }, { 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 "2-[[[1-(4-nitrophenyl)sulfonyl-3-piperidinyl]-oxomethyl]am ino]-4-thiazolecarboxylic acid ethyl ester" }, { 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 "ethyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3-thiazole-4-carb oxylate" }, { 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 "ethyl 2-[[1-(4-nitrophenyl)sulfonylpiperidine-3-carbonyl]amino]-1,3-thiazole-4-carb oxylate" }, { 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 "ethyl 2-[[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]carbonylamino]-1,3-thiazole-4-car boxylate" }, { 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 "2-[(1-nosylnipecotoyl)amino]thiazole-4-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H20N4O7S2/c1-2-29-17(24)15-11-30-18(19-15)20-1 6(23)12-4-3-9-21(10-12)31(27,28)14-7-5-13(6-8-14)22(25)26/h5-8,11-12H,2-4,9-10 H2,1H3,(H,19,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LJJDQWXNYYKMED-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 { 21, 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 "468.07734134" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H20N4O7S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "468.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)C1=CSC(=N1)NC(=O)C2CCCN(C2)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 "CCOC(=O)C1=CSC(=N1)NC(=O)C2CCCN(C2)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 { 188, 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 "468.07734134" } }, count { heavy-atom 31, 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 } } }