PC-Compounds ::= { { id { id cid 45527914 }, 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 { 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 14, 16, 17, 18, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 13, 21, 16, 22, 6, 17, 15, 9, 15, 33, 18, 8, 9, 25, 26, 10, 27, 28, 29, 30, 14, 31, 32, 17, 19, 23, 15, 18, 34, 35, 16, 19, 36, 37, 38, 24, 20, 20, 39, 40, 22, 41, 42, 43, 44, 24, 45, 46 }, order { single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, 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 { { 134039, 10, -4 }, { 134039, 10, -4 }, { 98074, 10, -4 }, { 71537, 10, -4 }, { 57524, 10, -4 }, { 88292, 10, -4 }, { 41701, 10, -4 }, { 35823, 10, -4 }, { 51646, 10, -4 }, { 25878, 10, -4 }, { 107779, 10, -4 }, { 73347, 10, -4 }, { 1251, 10, -2 }, { 2, 10, 0 }, { 67469, 10, -4 }, { 1251, 10, -2 }, { 99119, 10, -4 }, { 83292, 10, -4 }, { 11644, 10, -3 }, { 89984, 10, -4 }, { 1431, 10, -2 }, { 1431, 10, -2 }, { 107779, 10, -4 }, { 11644, 10, -3 }, { 4341, 10, -3 }, { 36128, 10, -4 }, { 34114, 10, -4 }, { 41396, 10, -4 }, { 49937, 10, -4 }, { 57219, 10, -4 }, { 27587, 10, -4 }, { 20305, 10, -4 }, { 55002, 10, -4 }, { 75056, 10, -4 }, { 67774, 10, -4 }, { 14984, 10, -4 }, { 16356, 10, -4 }, { 25016, 10, -4 }, { 11644, 10, -3 }, { 88694, 10, -4 }, { 14519, 10, -3 }, { 149208, 10, -4 }, { 149208, 10, -4 }, { 14519, 10, -3 }, { 10241, 10, -3 }, { 11644, 10, -3 } }, y { { 5252, 10, -4 }, { 25945, 10, -4 }, { -4347, 10, -4 }, { -13946, 10, -4 }, { -3765, 10, -4 }, { -6426, 10, -4 }, { -1081, 10, -3 }, { -189, 10, -2 }, { -11855, 10, -4 }, { -17855, 10, -4 }, { 10598, 10, -4 }, { 328, 10, -3 }, { 10598, 10, -4 }, { -25945, 10, -4 }, { -481, 10, -3 }, { 20598, 10, -4 }, { 5599, 10, -4 }, { 2234, 10, -4 }, { 5599, 10, -4 }, { 9666, 10, -4 }, { 1039, 10, -3 }, { 20807, 10, -4 }, { 20598, 10, -4 }, { 25598, 10, -4 }, { -485, 10, -3 }, { -8092, 10, -4 }, { -2486, 10, -3 }, { -21618, 10, -4 }, { -17815, 10, -4 }, { -14573, 10, -4 }, { -11895, 10, -4 }, { -15137, 10, -4 }, { 1899, 10, -4 }, { 924, 10, -3 }, { 5998, 10, -4 }, { -22301, 10, -4 }, { -30961, 10, -4 }, { -29589, 10, -4 }, { -601, 10, -4 }, { 1573, 10, -3 }, { 4553, 10, -4 }, { 11451, 10, -4 }, { 19746, 10, -4 }, { 26644, 10, -4 }, { 23698, 10, -4 }, { 31798, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 11, 11, 13, 13, 16, 17, 18, 23 }, aid2 { 6, 17, 18, 19, 23, 16, 19, 24, 20, 20, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.05.05" }, 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 { 407, 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 5 }, { 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 7 }, { 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 '00000371E07B38000000000000000000000000000001600000003440 0000000000000091C000001E00140000000C0CE19E06328692D00400A903A57252008208002422 002898A13EECDA0D263A84F59B8639A2E6D6198AE9C7DAFFFEEE20000100000040004000020000 008000000000000000'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-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)isoxazol-3-yl]-N-pe ntyl-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-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isoxazolyl]-N-pe ntylacetamide" }, { 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-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]-< I>N-pentylacetamide" }, { 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-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]-N -pentylacetamide" }, { 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-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-oxazol-3-yl]-N -pentyl-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-amyl-2-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)isoxazol-3-y l]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/C18H22N2O4/c1-2-3-4-7-19-18(21)12-14-11-16(24-20- 14)13-5-6-15-17(10-13)23-9-8-22-15/h5-6,10-11H,2-4,7-9,12H2,1H3,(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 "OXEVFLXQVMYTDY-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 { 28, 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 "330.15795719" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H22N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "330.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCNC(=O)CC1=NOC(=C1)C2=CC3=C(C=C2)OCCO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCNC(=O)CC1=NOC(=C1)C2=CC3=C(C=C2)OCCO3" }, { 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 { 736, 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 "330.15795719" } }, count { heavy-atom 24, 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 } } }