PC-Compounds ::= { { id { id cid 46374265 }, 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, 58, 59 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 12, 16, 9, 18, 9, 19, 13, 14, 23, 28, 17, 10, 17, 35, 11, 14, 10, 30, 31, 32, 12, 13, 33, 34, 20, 15, 21, 22, 17, 36, 37, 26, 38, 39, 27, 40, 41, 42, 43, 44, 24, 45, 25, 46, 24, 25, 47, 48, 49, 50, 51, 52, 53, 54, 29, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, 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, 58, 59 }, conformers { { x { { 83292, 10, -4 }, { 35823, 10, -4 }, { 49836, 10, -4 }, { 112206, 10, -4 }, { 104115, 10, -4 }, { 63402, 10, -4 }, { 61591, 10, -4 }, { 96025, 10, -4 }, { 45768, 10, -4 }, { 51646, 10, -4 }, { 99115, 10, -4 }, { 93238, 10, -4 }, { 109115, 10, -4 }, { 104115, 10, -4 }, { 104115, 10, -4 }, { 77414, 10, -4 }, { 67469, 10, -4 }, { 29945, 10, -4 }, { 43958, 10, -4 }, { 114993, 10, -4 }, { 95455, 10, -4 }, { 112776, 10, -4 }, { 104115, 10, -4 }, { 95455, 10, -4 }, { 112776, 10, -4 }, { 2, 10, 0 }, { 48025, 10, -4 }, { 95455, 10, -4 }, { 95455, 10, -4 }, { 42124, 10, -4 }, { 46074, 10, -4 }, { 53355, 10, -4 }, { 9881, 10, -3 }, { 91529, 10, -4 }, { 64113, 10, -4 }, { 82987, 10, -4 }, { 75706, 10, -4 }, { 35518, 10, -4 }, { 28236, 10, -4 }, { 38818, 10, -4 }, { 39651, 10, -4 }, { 120009, 10, -4 }, { 118637, 10, -4 }, { 109977, 10, -4 }, { 90086, 10, -4 }, { 118145, 10, -4 }, { 90086, 10, -4 }, { 118145, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 53689, 10, -4 }, { 50547, 10, -4 }, { 42361, 10, -4 }, { 93335, 10, -4 }, { 89349, 10, -4 }, { 89255, 10, -4 }, { 95455, 10, -4 }, { 101655, 10, -4 } }, y { { 14446, 10, -4 }, { 35581, 10, -4 }, { 45762, 10, -4 }, { -2109, 10, -4 }, { -47987, 10, -4 }, { 12356, 10, -4 }, { 29581, 10, -4 }, { -2109, 10, -4 }, { 36626, 10, -4 }, { 28536, 10, -4 }, { 7401, 10, -4 }, { 15491, 10, -4 }, { 7401, 10, -4 }, { -7987, 10, -4 }, { -17987, 10, -4 }, { 22536, 10, -4 }, { 21491, 10, -4 }, { 43671, 10, -4 }, { 53852, 10, -4 }, { 15491, 10, -4 }, { -22987, 10, -4 }, { -22987, 10, -4 }, { -37987, 10, -4 }, { -32987, 10, -4 }, { -32987, 10, -4 }, { 42626, 10, -4 }, { 62987, 10, -4 }, { -52987, 10, -4 }, { -62987, 10, -4 }, { 41642, 10, -4 }, { 25818, 10, -4 }, { 22576, 10, -4 }, { 18209, 10, -4 }, { 21451, 10, -4 }, { 35245, 10, -4 }, { 25254, 10, -4 }, { 28496, 10, -4 }, { 46389, 10, -4 }, { 49631, 10, -4 }, { 57319, 10, -4 }, { 49392, 10, -4 }, { 11847, 10, -4 }, { 20507, 10, -4 }, { 19136, 10, -4 }, { -19887, 10, -4 }, { -19887, 10, -4 }, { -36087, 10, -4 }, { -36087, 10, -4 }, { 48792, 10, -4 }, { 41978, 10, -4 }, { 3646, 10, -3 }, { 60465, 10, -4 }, { 68651, 10, -4 }, { 65509, 10, -4 }, { -47161, 10, -4 }, { -54064, 10, -4 }, { -62987, 10, -4 }, { -69187, 10, -4 }, { -62987, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 8, 8, 11, 15, 15, 21, 22, 23, 23 }, aid2 { 13, 14, 11, 14, 13, 21, 22, 24, 25, 24, 25 } } } } } }, 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 { 456, 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 7 }, { 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 13 }, { 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 '00000371E07B38004000000000000000000000000001600000003000 0000000000000001C000001E04100000000C0CF5DE07B28E92C81448A803A57254048288202F60 300898A1BF4CD81E26B2E4B53BAF3928E4D611FCA98798FC2ECE20000000000000004000000000 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-(2,2-diethoxyethyl)-2-[[2-(4-ethoxyphenyl)-5-methyl-oxaz ol-4-yl]methylsulfanyl]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-(2,2-diethoxyethyl)-2-[[2-(4-ethoxyphenyl)-5-methyl-4-ox azolyl]methylthio]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 "N-(2,2-diethoxyethyl)-2-[[2-(4-ethoxyphenyl)-5-meth yl-1,3-oxazol-4-yl]methylsulfanyl]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 "N-(2,2-diethoxyethyl)-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3- oxazol-4-yl]methylsulfanyl]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 "N-(2,2-diethoxyethyl)-2-[[2-(4-ethoxyphenyl)-5-methyl-1,3- oxazol-4-yl]methylsulfanyl]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-(2,2-diethoxyethyl)-2-[(5-methyl-2-p-phenetyl-oxazol-4-y l)methylthio]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/C21H30N2O5S/c1-5-25-17-10-8-16(9-11-17)21-23-18(1 5(4)28-21)13-29-14-19(24)22-12-20(26-6-2)27-7-3/h8-11,20H,5-7,12-14H2,1-4H3,(H ,22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "IIHQFWJYUSBNCG-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 { 32, 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 "422.18754324" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H30N2O5S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "422.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NCC(OCC)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=CC=C(C=C1)C2=NC(=C(O2)C)CSCC(=O)NCC(OCC)OCC" }, { 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 { 108, 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 "422.18754324" } }, count { heavy-atom 29, 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 } } }