PC-Compounds ::= { { id { id cid 57863864 }, 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 }, element { s, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 13, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 25, 25, 25 }, aid2 { 9, 13, 10, 12, 14, 23, 25, 11, 14, 17, 8, 12, 24, 9, 10, 26, 27, 18, 16, 28, 29, 15, 14, 30, 31, 19, 20, 24, 32, 33, 34, 35, 36, 37, 38, 39, 21, 40, 22, 41, 23, 42, 23, 43, 44, 45, 46 }, order { single, single, single, single, double, single, single, single, single, single, single, double, triple, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 77414, 10, -4 }, { 106328, 10, -4 }, { 57524, 10, -4 }, { 98238, 10, -4 }, { 55714, 10, -4 }, { 90147, 10, -4 }, { 2, 10, 0 }, { 93238, 10, -4 }, { 8736, 10, -3 }, { 103238, 10, -4 }, { 45768, 10, -4 }, { 98238, 10, -4 }, { 71537, 10, -4 }, { 61591, 10, -4 }, { 98238, 10, -4 }, { 3989, 10, -3 }, { 59781, 10, -4 }, { 109115, 10, -4 }, { 106898, 10, -4 }, { 89577, 10, -4 }, { 106898, 10, -4 }, { 89577, 10, -4 }, { 98238, 10, -4 }, { 29945, 10, -4 }, { 89577, 10, -4 }, { 92932, 10, -4 }, { 85651, 10, -4 }, { 40196, 10, -4 }, { 47477, 10, -4 }, { 77109, 10, -4 }, { 69828, 10, -4 }, { 45463, 10, -4 }, { 38182, 10, -4 }, { 65445, 10, -4 }, { 62303, 10, -4 }, { 54117, 10, -4 }, { 114131, 10, -4 }, { 11276, 10, -3 }, { 104099, 10, -4 }, { 112267, 10, -4 }, { 84208, 10, -4 }, { 112267, 10, -4 }, { 84208, 10, -4 }, { 86477, 10, -4 }, { 84208, 10, -4 }, { 92677, 10, -4 } }, y { { 21581, 10, -4 }, { 5026, 10, -4 }, { 19491, 10, -4 }, { -40852, 10, -4 }, { 36716, 10, -4 }, { 5026, 10, -4 }, { 41671, 10, -4 }, { 14537, 10, -4 }, { 22627, 10, -4 }, { 14537, 10, -4 }, { 35671, 10, -4 }, { -852, 10, -4 }, { 29672, 10, -4 }, { 28626, 10, -4 }, { -10852, 10, -4 }, { 43761, 10, -4 }, { 45852, 10, -4 }, { 22627, 10, -4 }, { -15852, 10, -4 }, { -15852, 10, -4 }, { -25852, 10, -4 }, { -25852, 10, -4 }, { -30852, 10, -4 }, { 42716, 10, -4 }, { -45852, 10, -4 }, { 25345, 10, -4 }, { 28586, 10, -4 }, { 32953, 10, -4 }, { 29711, 10, -4 }, { 3239, 10, -3 }, { 35631, 10, -4 }, { 46479, 10, -4 }, { 49721, 10, -4 }, { 4333, 10, -3 }, { 51516, 10, -4 }, { 48374, 10, -4 }, { 18982, 10, -4 }, { 27643, 10, -4 }, { 26271, 10, -4 }, { -12752, 10, -4 }, { -12752, 10, -4 }, { -28952, 10, -4 }, { -28952, 10, -4 }, { -40482, 10, -4 }, { -48952, 10, -4 }, { -51221, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 8, 15, 15, 19, 20, 21, 22 }, aid2 { 10, 12, 8, 12, 10, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 473, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07B30004000000000000000000000000001600000003000 0000000000000001C000001E04000000000C0CC5DE06B28693081448B807A57254048288202F60 30089821BF4CD80EA6B2E4B53B8F3928E4C611F8A98798FC2ECE20000000000000004000000000 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 "N-(2-cyanoethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4 -yl]methylsulfanyl]-N-methyl-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 "N-(2-cyanoethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-4-oxazol yl]methylthio]-N-methylacetamide" }, { 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 "N-(2-cyanoethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-1 ,3-oxazol-4-yl]methylsulfanyl]-N-methylacetamide" }, { 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 "N-(2-cyanoethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxaz ol-4-yl]methylsulfanyl]-N-methylacetamide" }, { 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 "N-(2-cyanoethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-1,3-oxaz ol-4-yl]methylsulfanyl]-N-methyl-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 "N-(2-cyanoethyl)-2-[[2-(4-methoxyphenyl)-5-methyl-oxazol-4 -yl]methylthio]-N-methyl-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/C18H21N3O3S/c1-13-16(11-25-12-17(22)21(2)10-4-9-1 9)20-18(24-13)14-5-7-15(23-3)8-6-14/h5-8H,4,10-12H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "APNHZQZNZBAZIK-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 { 21, 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 "359.13036271" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H21N3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "359.4" }, { 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)CSCC(=O)N(C)CCC#N" }, { 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)CSCC(=O)N(C)CCC#N" }, { 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 { 105, 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 "359.13036271" } }, count { heavy-atom 25, 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 } } }