PC-Compounds ::= { { id { id cid 57863814 }, 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 }, element { s, o, o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 13, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26 }, aid2 { 3, 4, 9, 10, 15, 17, 14, 25, 26, 12, 14, 35, 11, 17, 11, 27, 28, 14, 29, 30, 15, 13, 31, 32, 16, 33, 34, 19, 20, 36, 37, 18, 21, 22, 38, 39, 40, 41, 42, 43, 23, 44, 24, 45, 25, 46, 25, 47, 48, 49, 50 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, 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, 47, 48, 49, 50 }, conformers { { x { { 77414, 10, -4 }, { 106328, 10, -4 }, { 76369, 10, -4 }, { 7846, 10, -3 }, { 65659, 10, -4 }, { 98238, 10, -4 }, { 51646, 10, -4 }, { 90147, 10, -4 }, { 8736, 10, -3 }, { 67469, 10, -4 }, { 93238, 10, -4 }, { 45768, 10, -4 }, { 35823, 10, -4 }, { 61591, 10, -4 }, { 103238, 10, -4 }, { 29945, 10, -4 }, { 98238, 10, -4 }, { 98238, 10, -4 }, { 109115, 10, -4 }, { 2, 10, 0 }, { 89577, 10, -4 }, { 106898, 10, -4 }, { 89577, 10, -4 }, { 106898, 10, -4 }, { 98238, 10, -4 }, { 89577, 10, -4 }, { 92932, 10, -4 }, { 85651, 10, -4 }, { 61897, 10, -4 }, { 69178, 10, -4 }, { 51341, 10, -4 }, { 44059, 10, -4 }, { 3025, 10, -3 }, { 37532, 10, -4 }, { 49124, 10, -4 }, { 35518, 10, -4 }, { 28236, 10, -4 }, { 114131, 10, -4 }, { 11276, 10, -3 }, { 104099, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 84208, 10, -4 }, { 112267, 10, -4 }, { 84208, 10, -4 }, { 112267, 10, -4 }, { 86477, 10, -4 }, { 84208, 10, -4 }, { 92677, 10, -4 } }, y { { 23149, 10, -4 }, { 6594, 10, -4 }, { 33094, 10, -4 }, { 13204, 10, -4 }, { 3933, 10, -3 }, { -39284, 10, -4 }, { 29149, 10, -4 }, { 6594, 10, -4 }, { 24195, 10, -4 }, { 22104, 10, -4 }, { 16104, 10, -4 }, { 37239, 10, -4 }, { 36194, 10, -4 }, { 30194, 10, -4 }, { 16104, 10, -4 }, { 44284, 10, -4 }, { 716, 10, -4 }, { -9284, 10, -4 }, { 24195, 10, -4 }, { 43239, 10, -4 }, { -14284, 10, -4 }, { -14284, 10, -4 }, { -24284, 10, -4 }, { -24284, 10, -4 }, { -29284, 10, -4 }, { -44284, 10, -4 }, { 26912, 10, -4 }, { 30154, 10, -4 }, { 19386, 10, -4 }, { 16144, 10, -4 }, { 39957, 10, -4 }, { 43199, 10, -4 }, { 33476, 10, -4 }, { 30234, 10, -4 }, { 23485, 10, -4 }, { 47002, 10, -4 }, { 50244, 10, -4 }, { 2055, 10, -3 }, { 2921, 10, -3 }, { 27839, 10, -4 }, { 49405, 10, -4 }, { 42591, 10, -4 }, { 37073, 10, -4 }, { -11184, 10, -4 }, { -11184, 10, -4 }, { -27384, 10, -4 }, { -27384, 10, -4 }, { -38915, 10, -4 }, { -47384, 10, -4 }, { -49653, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 11, 18, 18, 21, 22, 23, 24 }, aid2 { 15, 17, 11, 17, 15, 21, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 54, 10, 1 } }, { 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 6 }, { 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 9 }, { 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 '00000371E07B38004000000000000000000000000001600000003000 0000000000000001C000001E04100000000C0CC5DE06B28692C8144AA803A5725474C288202F60 300898A1BF4CD80E26B2E4B53B8F3928E4D611F8A98798FC2ECE20000000000000004000000000 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 "N-butyl-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methy lsulfonyl]acetamide" }, { 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-butyl-2-[[2-(4-methoxyphenyl)-5-methyl-4-oxazolyl]methyl sulfonyl]acetamide" }, { 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-butyl-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol -4-yl]methylsulfonyl]acetamide" }, { 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-butyl-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]m ethylsulfonyl]acetamide" }, { 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-butyl-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]m ethylsulfonyl]ethanamide" }, { 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-butyl-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methy lsulfonyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H24N2O5S/c1-4-5-10-19-17(21)12-26(22,23)11-16- 13(2)25-18(20-16)14-6-8-15(24-3)9-7-14/h6-9H,4-5,10-12H2,1-3H3,(H,19,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ONACDOXEDOWYHJ-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 "380.14059304" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H24N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCNC(=O)CS(=O)(=O)CC1=C(OC(=N1)C2=CC=C(C=C2)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCNC(=O)CS(=O)(=O)CC1=C(OC(=N1)C2=CC=C(C=C2)OC)C" }, { 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 { 107, 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 "380.14059304" } }, count { heavy-atom 26, 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 } } }