PC-Compounds ::= { { id { id cid 3241379 }, 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 }, element { s, s, s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 20, 20, 20, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 5, 6, 8, 16, 16, 18, 21, 23, 15, 20, 15, 13, 14, 21, 24, 11, 12, 15, 29, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 17, 19, 38, 19, 21, 39, 22, 40, 41, 42, 43, 44, 24, 25, 26, 27, 45, 28, 46, 28, 47, 48 }, order { double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, double, single, single, 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, 47, 48 }, conformers { { x { { 86097, 10, -4 }, { 68497, 10, -4 }, { 46783, 10, -4 }, { 127594, 10, -4 }, { 91975, 10, -4 }, { 8022, 10, -3 }, { 117413, 10, -4 }, { 94188, 10, -4 }, { 46783, 10, -4 }, { 110368, 10, -4 }, { 101232, 10, -4 }, { 111413, 10, -4 }, { 93142, 10, -4 }, { 103323, 10, -4 }, { 118458, 10, -4 }, { 78007, 10, -4 }, { 78007, 10, -4 }, { 62619, 10, -4 }, { 68497, 10, -4 }, { 135684, 10, -4 }, { 52619, 10, -4 }, { 144819, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 116032, 10, -4 }, { 96773, 10, -4 }, { 104699, 10, -4 }, { 117373, 10, -4 }, { 114131, 10, -4 }, { 87182, 10, -4 }, { 90424, 10, -4 }, { 107783, 10, -4 }, { 99856, 10, -4 }, { 83023, 10, -4 }, { 66581, 10, -4 }, { 131224, 10, -4 }, { 139151, 10, -4 }, { 147341, 10, -4 }, { 150483, 10, -4 }, { 142297, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 6289, 10, -4 }, { 9077, 10, -4 }, { 25215, 10, -4 }, { -13155, 10, -4 }, { 1438, 10, -3 }, { -1801, 10, -4 }, { -27167, 10, -4 }, { 412, 10, -4 }, { 912, 10, -3 }, { -11344, 10, -4 }, { -15412, 10, -4 }, { -1399, 10, -4 }, { -9534, 10, -4 }, { 4479, 10, -4 }, { -17222, 10, -4 }, { 12167, 10, -4 }, { 22167, 10, -4 }, { 17167, 10, -4 }, { 25257, 10, -4 }, { -19032, 10, -4 }, { 17167, 10, -4 }, { -14965, 10, -4 }, { 22167, 10, -4 }, { 12167, 10, -4 }, { 27167, 10, -4 }, { 7167, 10, -4 }, { 22167, 10, -4 }, { 12167, 10, -4 }, { -8822, 10, -4 }, { -19718, 10, -4 }, { -20552, 10, -4 }, { -3108, 10, -4 }, { 4174, 10, -4 }, { -7825, 10, -4 }, { -15106, 10, -4 }, { 8786, 10, -4 }, { 9619, 10, -4 }, { 25812, 10, -4 }, { 31154, 10, -4 }, { -23339, 10, -4 }, { -24172, 10, -4 }, { -20629, 10, -4 }, { -12443, 10, -4 }, { -9301, 10, -4 }, { 33367, 10, -4 }, { 967, 10, -4 }, { 25267, 10, -4 }, { 9067, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 3, 9, 9, 16, 17, 18, 23, 23, 24, 25, 26, 27 }, aid2 { 16, 18, 21, 23, 21, 24, 17, 19, 19, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 661, 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 8 }, { 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 0 }, { 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 '00000371E07B38006000000000000000000000000001624000003C40 0000000000005801FC00001E04004000000D08E1D60632C9B208140AAC0124F24C70C3F1B0610A 3848983D3864980820B2E09191862008648000E8C8073400000A00000000000001000000000000 000200000000000000'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 1-[[5-(1,3-benzothiazol-2-yl)-2-thienyl]sulfonyl]piperidine-4-carboxylate" }, { 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 "1-[[5-(1,3-benzothiazol-2-yl)-2-thiophenyl]sulfonyl]-4-pip eridinecarboxylic 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 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate" }, { 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 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate" }, { 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 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate" }, { 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 "1-[[5-(1,3-benzothiazol-2-yl)-2-thienyl]sulfonyl]isonipeco tic 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/C19H20N2O4S3/c1-2-25-19(22)13-9-11-21(12-10-13)28 (23,24)17-8-7-16(26-17)18-20-14-5-3-4-6-15(14)27-18/h3-8,13H,2,9-12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PFJDENDHABSGHV-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "436.05852064" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H20N2O4S3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "436.6" }, { 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)C1CCN(CC1)S(=O)(=O)C2=CC=C(S2)C3=NC4=CC=CC=C4S3" }, { 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)C1CCN(CC1)S(=O)(=O)C2=CC=C(S2)C3=NC4=CC=CC=C4S3" }, { 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 { 141, 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 "436.05852064" } }, count { heavy-atom 28, 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 } } }