PC-Compounds ::= { { id { id cid 46255296 }, 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, 53, 54, 55, 56, 57 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 4, 5, 17, 18, 14, 15, 21, 22, 19, 29, 30, 11, 12, 13, 16, 19, 45, 20, 22, 14, 31, 32, 15, 33, 34, 16, 35, 36, 37, 38, 39, 40, 41, 42, 19, 43, 44, 20, 46, 47, 21, 23, 24, 48, 49, 50, 25, 26, 27, 51, 28, 52, 29, 53, 29, 54, 55, 56, 57 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, double, single, single, single, single, single, double, 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, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 83292, 10, -4 }, { 24067, 10, -4 }, { 112206, 10, -4 }, { 82247, 10, -4 }, { 84338, 10, -4 }, { 71537, 10, -4 }, { 104115, 10, -4 }, { 35823, 10, -4 }, { 57524, 10, -4 }, { 96025, 10, -4 }, { 25878, 10, -4 }, { 3989, 10, -3 }, { 41701, 10, -4 }, { 2, 10, 0 }, { 34013, 10, -4 }, { 51646, 10, -4 }, { 73347, 10, -4 }, { 93238, 10, -4 }, { 67469, 10, -4 }, { 99115, 10, -4 }, { 109115, 10, -4 }, { 104115, 10, -4 }, { 114993, 10, -4 }, { 104115, 10, -4 }, { 95455, 10, -4 }, { 112776, 10, -4 }, { 95455, 10, -4 }, { 112776, 10, -4 }, { 104115, 10, -4 }, { 95455, 10, -4 }, { 20305, 10, -4 }, { 27587, 10, -4 }, { 4503, 10, -3 }, { 44197, 10, -4 }, { 36128, 10, -4 }, { 4341, 10, -3 }, { 1486, 10, -3 }, { 15693, 10, -4 }, { 39585, 10, -4 }, { 32304, 10, -4 }, { 57219, 10, -4 }, { 49937, 10, -4 }, { 67774, 10, -4 }, { 75056, 10, -4 }, { 55002, 10, -4 }, { 9881, 10, -3 }, { 91529, 10, -4 }, { 120009, 10, -4 }, { 118637, 10, -4 }, { 109977, 10, -4 }, { 90086, 10, -4 }, { 118145, 10, -4 }, { 90086, 10, -4 }, { 118145, 10, -4 }, { 92355, 10, -4 }, { 90086, 10, -4 }, { 98555, 10, -4 } }, y { { 14537, 10, -4 }, { 51852, 10, -4 }, { -2019, 10, -4 }, { 24482, 10, -4 }, { 4591, 10, -4 }, { 30717, 10, -4 }, { -47897, 10, -4 }, { 35671, 10, -4 }, { 20536, 10, -4 }, { -2019, 10, -4 }, { 34626, 10, -4 }, { 44807, 10, -4 }, { 27581, 10, -4 }, { 42716, 10, -4 }, { 52897, 10, -4 }, { 28626, 10, -4 }, { 13491, 10, -4 }, { 15582, 10, -4 }, { 21581, 10, -4 }, { 7492, 10, -4 }, { 7492, 10, -4 }, { -7897, 10, -4 }, { 15582, 10, -4 }, { -17897, 10, -4 }, { -22897, 10, -4 }, { -22897, 10, -4 }, { -32897, 10, -4 }, { -32897, 10, -4 }, { -37897, 10, -4 }, { -52897, 10, -4 }, { 31908, 10, -4 }, { 28666, 10, -4 }, { 4134, 10, -3 }, { 49267, 10, -4 }, { 24863, 10, -4 }, { 21621, 10, -4 }, { 46183, 10, -4 }, { 38256, 10, -4 }, { 55615, 10, -4 }, { 58857, 10, -4 }, { 31344, 10, -4 }, { 34586, 10, -4 }, { 10773, 10, -4 }, { 7531, 10, -4 }, { 14872, 10, -4 }, { 183, 10, -2 }, { 21542, 10, -4 }, { 11938, 10, -4 }, { 20598, 10, -4 }, { 19226, 10, -4 }, { -19797, 10, -4 }, { -19797, 10, -4 }, { -35997, 10, -4 }, { -35997, 10, -4 }, { -47527, 10, -4 }, { -55997, 10, -4 }, { -58266, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 10, 10, 20, 24, 24, 25, 26, 27, 28 }, aid2 { 21, 22, 20, 22, 21, 25, 26, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 641, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B38004000000000000000000000000001600000003C40 0000000000000001C000001E04100000000C0CE5DE06B28693C8144AA803A5725474C288202F60 300898A1BF4CD80E66B2E4B53B9F3928E4D611F8A98798FC2ECE20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfony l]-N-(2-morpholinoethyl)acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[2-(4-methoxyphenyl)-5-methyl-4-oxazolyl]methylsulfonyl ]-N-[2-(4-morpholinyl)ethyl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsul fonyl]-N-(2-morpholin-4-ylethyl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsul fonyl]-N-(2-morpholin-4-ylethyl)acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsul fonyl]-N-(2-morpholin-4-ylethyl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfony l]-N-(2-morpholinoethyl)acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H27N3O6S/c1-15-18(22-20(29-15)16-3-5-17(27-2)6 -4-16)13-30(25,26)14-19(24)21-7-8-23-9-11-28-12-10-23/h3-6H,7-14H2,1-2H3,(H,21 ,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KJHGWTMMMXQWPQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 6, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "437.16205676" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H27N3O6S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "437.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CS(=O)(=O)CC(=O)NCCN3CCOCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(N=C(O1)C2=CC=C(C=C2)OC)CS(=O)(=O)CC(=O)NCCN3CCOCC3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 119, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "437.16205676" } }, count { heavy-atom 30, 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 } } }