PC-Compounds ::= { { id { id cid 24818183 }, 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, 60, 61, 62 }, element { 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, 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, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 18, 20, 13, 26, 15, 28, 7, 22, 14, 8, 14, 34, 23, 9, 10, 33, 11, 12, 35, 36, 37, 13, 38, 17, 39, 15, 16, 17, 18, 21, 40, 24, 20, 22, 23, 41, 42, 25, 43, 29, 30, 27, 44, 27, 45, 31, 46, 47, 48, 32, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, 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 } }, stereo { tetrahedral { center 8, above 6, top 9, bottom 10, below 33, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 80622, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 84282, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 94282, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 81192, 10, -4 }, { 97372, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 71681, 10, -4 }, { 106883, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 94651, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 73597, 10, -4 }, { 65785, 10, -4 }, { 69765, 10, -4 }, { 108799, 10, -4 }, { 112779, 10, -4 }, { 104967, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 } }, y { { 15, 10, -1 }, { -2, 10, 0 }, { -3, 10, 0 }, { -15388, 10, -4 }, { 3, 10, 0 }, { 15, 10, -1 }, { -15388, 10, -4 }, { 1, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -15, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { 3, 10, 0 }, { -15, 10, -1 }, { 25, 10, -1 }, { -0, 10, 0 }, { 1, 10, 0 }, { 4, 10, 0 }, { -5878, 10, -4 }, { -5878, 10, -4 }, { 3, 10, 0 }, { 45, 10, -1 }, { -15, 10, -1 }, { 4, 10, 0 }, { -35, 10, -1 }, { -2788, 10, -4 }, { -2788, 10, -4 }, { -2, 10, 0 }, { -45, 10, -1 }, { 162, 10, -2 }, { 119, 10, -2 }, { 20369, 10, -4 }, { 181, 10, -2 }, { 9631, 10, -4 }, { -19, 10, -2 }, { -19, 10, -2 }, { -181, 10, -2 }, { 8923, 10, -4 }, { 15826, 10, -4 }, { 431, 10, -2 }, { 269, 10, -2 }, { 512, 10, -2 }, { -1025, 10, -3 }, { -1025, 10, -3 }, { 431, 10, -2 }, { -36077, 10, -4 }, { -29174, 10, -4 }, { 3109, 10, -4 }, { -872, 10, -4 }, { -8684, 10, -4 }, { -8684, 10, -4 }, { -872, 10, -4 }, { 3109, 10, -4 }, { -14631, 10, -4 }, { -231, 10, -2 }, { -25369, 10, -4 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 8, 9, 9, 11, 12, 13, 15, 16, 16, 18, 19, 19, 21, 24, 25 }, aid2 { 7, 22, 23, 10, 11, 12, 13, 17, 15, 17, 18, 21, 24, 22, 23, 25, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 577, 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 10 }, { 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 '00000371E07B38000000000000000000000000000001600000003060 0000000000000001D000001E00140000000C2CE19E06328692D00400A903A57252008208002420 002898A13ECCDA0D273E84B59B8639EAE7F6198AE9C7B8D8B38E20000100000840004000020000 108000000000000000'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 "N-[1-(3,4-diethoxyphenyl)ethyl]-2-[(3,5-dimethylisoxazol-4 -yl)methoxy]benzamide" }, { 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 "N-[1-(3,4-diethoxyphenyl)ethyl]-2-[(3,5-dimethyl-4-isoxazo lyl)methoxy]benzamide" }, { 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 "N-[1-(3,4-diethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1, 2-oxazol-4-yl)methoxy]benzamide" }, { 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 "N-[1-(3,4-diethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazo l-4-yl)methoxy]benzamide" }, { 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 "N-[1-(3,4-diethoxyphenyl)ethyl]-2-[(3,5-dimethyl-1,2-oxazo l-4-yl)methoxy]benzamide" }, { 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-[1-(3,4-diethoxyphenyl)ethyl]-2-[(3,5-dimethylisoxazol-4 -yl)methoxy]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H30N2O5/c1-6-29-23-13-12-19(14-24(23)30-7-2)16 (3)26-25(28)20-10-8-9-11-22(20)31-15-21-17(4)27-32-18(21)5/h8-14,16H,6-7,15H2, 1-5H3,(H,26,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UCHBSORTJGWPLP-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 { 45, 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 "438.21547206" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H30N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "438.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C(C=C1)C(C)NC(=O)C2=CC=CC=C2OCC3=C(ON=C3C)C)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=C(C=C(C=C1)C(C)NC(=O)C2=CC=CC=C2OCC3=C(ON=C3C)C)OCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 828, 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 "438.21547206" } }, count { heavy-atom 32, 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 } } }