PC-Compounds ::= { { id { id cid 68195458 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26 }, aid2 { 14, 15, 8, 11, 13, 17, 18, 25, 26, 12, 13, 36, 16, 18, 9, 12, 27, 10, 28, 29, 11, 30, 31, 32, 33, 34, 35, 14, 37, 38, 16, 39, 40, 17, 20, 19, 21, 22, 41, 42, 43, 23, 44, 24, 45, 25, 46, 25, 47, 48, 49, 50 }, order { single, single, single, single, double, 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, double, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 12, below 27, 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 }, conformers { { x { { 70614, 10, -4 }, { 2309, 10, -3 }, { 50724, 10, -4 }, { 99527, 10, -4 }, { 91437, 10, -4 }, { 48913, 10, -4 }, { 83347, 10, -4 }, { 3309, 10, -3 }, { 3618, 10, -3 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 38968, 10, -4 }, { 54791, 10, -4 }, { 64736, 10, -4 }, { 80559, 10, -4 }, { 86437, 10, -4 }, { 96437, 10, -4 }, { 91437, 10, -4 }, { 91437, 10, -4 }, { 102315, 10, -4 }, { 100097, 10, -4 }, { 82777, 10, -4 }, { 100097, 10, -4 }, { 82777, 10, -4 }, { 91437, 10, -4 }, { 82777, 10, -4 }, { 30275, 10, -4 }, { 41844, 10, -4 }, { 3928, 10, -3 }, { 32239, 10, -4 }, { 23942, 10, -4 }, { 169, 10, -2 }, { 14336, 10, -4 }, { 33396, 10, -4 }, { 40677, 10, -4 }, { 51435, 10, -4 }, { 70309, 10, -4 }, { 63027, 10, -4 }, { 86132, 10, -4 }, { 7885, 10, -3 }, { 107331, 10, -4 }, { 105959, 10, -4 }, { 97299, 10, -4 }, { 105467, 10, -4 }, { 77408, 10, -4 }, { 105467, 10, -4 }, { 77408, 10, -4 }, { 79677, 10, -4 }, { 77408, 10, -4 }, { 85877, 10, -4 } }, y { { 14932, 10, -4 }, { 37112, 10, -4 }, { 12842, 10, -4 }, { -1623, 10, -4 }, { -47501, 10, -4 }, { 30067, 10, -4 }, { -1623, 10, -4 }, { 37112, 10, -4 }, { 46623, 10, -4 }, { 52501, 10, -4 }, { 46623, 10, -4 }, { 29022, 10, -4 }, { 21977, 10, -4 }, { 23023, 10, -4 }, { 15978, 10, -4 }, { 7888, 10, -4 }, { 7888, 10, -4 }, { -7501, 10, -4 }, { -17501, 10, -4 }, { 15978, 10, -4 }, { -22501, 10, -4 }, { -22501, 10, -4 }, { -32501, 10, -4 }, { -32501, 10, -4 }, { -37501, 10, -4 }, { -52501, 10, -4 }, { 31588, 10, -4 }, { 44101, 10, -4 }, { 51992, 10, -4 }, { 57108, 10, -4 }, { 57108, 10, -4 }, { 51992, 10, -4 }, { 44101, 10, -4 }, { 26304, 10, -4 }, { 23062, 10, -4 }, { 35732, 10, -4 }, { 2574, 10, -3 }, { 28982, 10, -4 }, { 18696, 10, -4 }, { 21938, 10, -4 }, { 12334, 10, -4 }, { 20994, 10, -4 }, { 19622, 10, -4 }, { -19401, 10, -4 }, { -19401, 10, -4 }, { -35601, 10, -4 }, { -35601, 10, -4 }, { -47132, 10, -4 }, { -55601, 10, -4 }, { -5787, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 7, 8, 16, 19, 19, 21, 22, 23, 24 }, aid2 { 17, 18, 16, 18, 12, 17, 21, 22, 23, 24, 25, 25 } } } } } }, 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 { 445, 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 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 8 }, { 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 '00000371E07B38004000000000000000000000000001624000003000 0000000000000001C000001E04100000000C1CE5DE06B28692C81448A803A57254048288202F60 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 "2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylsulfany l]-N-(tetrahydrofuran-2-ylmethyl)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 "2-[[2-(4-methoxyphenyl)-5-methyl-4-oxazolyl]methylthio]-N- (2-oxolanylmethyl)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 "2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsul fanyl]-N-(oxolan-2-ylmethyl)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 "2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsul fanyl]-N-(oxolan-2-ylmethyl)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 "2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methylsul fanyl]-N-(oxolan-2-ylmethyl)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 "2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4-yl]methylthio]-N -(tetrahydrofurfuryl)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/C19H24N2O4S/c1-13-17(11-26-12-18(22)20-10-16-4-3- 9-24-16)21-19(25-13)14-5-7-15(23-2)8-6-14/h5-8,16H,3-4,9-12H2,1-2H3,(H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZMBCCRDFMVUWGA-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 { 26, 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 "376.14567842" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H24N2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.5" }, { 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(N=C(O1)C2=CC=C(C=C2)OC)CSCC(=O)NCC3CCCO3" }, { 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(N=C(O1)C2=CC=C(C=C2)OC)CSCC(=O)NCC3CCCO3" }, { 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 { 989, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.14567842" } }, count { heavy-atom 26, 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 } } }