PC-Compounds ::= { { id { id cid 68985740 }, 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 }, 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, 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, 7, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 18, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 9, 17, 12, 23, 14, 24, 21, 29, 19, 9, 10, 11, 19, 36, 9, 13, 15, 11, 17, 31, 32, 13, 14, 33, 16, 16, 34, 35, 37, 19, 20, 22, 21, 38, 25, 26, 39, 27, 40, 41, 28, 42, 43, 26, 44, 45, 46, 47, 48, 49, 50, 51, 30, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 62731, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 69978, 10, -4 }, { 32008, 10, -4 }, { 46551, 10, -4 }, { 4783, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 49641, 10, -4 }, { 43763, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 59641, 10, -4 }, { 4602, 10, -3 }, { 41953, 10, -4 }, { 55965, 10, -4 }, { 60033, 10, -4 }, { 40142, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54155, 10, -4 }, { 4421, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 74045, 10, -4 }, { 8399, 10, -3 }, { 38623, 10, -4 }, { 39456, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 53997, 10, -4 }, { 63285, 10, -4 }, { 5961, 10, -3 }, { 33976, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 56676, 10, -4 }, { 40565, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 57101, 10, -4 }, { 63301, 10, -4 }, { 69501, 10, -4 }, { 74478, 10, -4 }, { 68029, 10, -4 }, { 84639, 10, -4 }, { 90157, 10, -4 }, { 83342, 10, -4 } }, y { { -2245, 10, -4 }, { -38123, 10, -4 }, { -48123, 10, -4 }, { 52942, 10, -4 }, { 31536, 10, -4 }, { -2245, 10, -4 }, { 24491, 10, -4 }, { -18123, 10, -4 }, { -8123, 10, -4 }, { 7265, 10, -4 }, { 15355, 10, -4 }, { -33123, 10, -4 }, { -23123, 10, -4 }, { -38123, 10, -4 }, { -23123, 10, -4 }, { -33123, 10, -4 }, { 7265, 10, -4 }, { 41716, 10, -4 }, { 32581, 10, -4 }, { 42762, 10, -4 }, { 51897, 10, -4 }, { 49807, 10, -4 }, { -33123, 10, -4 }, { -53123, 10, -4 }, { 59987, 10, -4 }, { 58942, 10, -4 }, { -38123, 10, -4 }, { -63123, 10, -4 }, { 62078, 10, -4 }, { 63123, 10, -4 }, { 18822, 10, -4 }, { 10896, 10, -4 }, { -20023, 10, -4 }, { -20023, 10, -4 }, { -36223, 10, -4 }, { 25139, 10, -4 }, { 12281, 10, -4 }, { 37746, 10, -4 }, { 49158, 10, -4 }, { -28374, 10, -4 }, { -28374, 10, -4 }, { -542, 10, -2 }, { -47297, 10, -4 }, { 65651, 10, -4 }, { 63958, 10, -4 }, { -32754, 10, -4 }, { -41223, 10, -4 }, { -43493, 10, -4 }, { -63123, 10, -4 }, { -69323, 10, -4 }, { -63123, 10, -4 }, { 68263, 10, -4 }, { 63578, 10, -4 }, { 56957, 10, -4 }, { 63771, 10, -4 }, { 69289, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 8, 8, 10, 12, 12, 14, 15, 18, 18, 20, 21, 22, 25 }, aid2 { 9, 17, 9, 10, 13, 15, 17, 13, 14, 16, 16, 20, 22, 21, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 52, 10, 1 } }, { 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 0000000000000001D000001E00100000000C0CE19E06328692C81440A8032D72D4048288202F62 200888A1BFACD80F66BA84B53B9F392AE6C6119AA987FAFC3ECE20000100000040004000020000 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 "N-[[2-(3,4-diethoxyphenyl)oxazol-4-yl]methyl]-3-ethoxy-ben zamide" }, { 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-[[2-(3,4-diethoxyphenyl)-4-oxazolyl]methyl]-3-ethoxybenz amide" }, { 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-[[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]methyl]- 3-ethoxybenzamide" }, { 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-[[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-ethox ybenzamide" }, { 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-[[2-(3,4-diethoxyphenyl)-1,3-oxazol-4-yl]methyl]-3-ethox y-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-[[2-(3,4-diethoxyphenyl)oxazol-4-yl]methyl]-3-ethoxy-ben zamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H26N2O5/c1-4-27-19-9-7-8-16(12-19)22(26)24-14- 18-15-30-23(25-18)17-10-11-20(28-5-2)21(13-17)29-6-3/h7-13,15H,4-6,14H2,1-3H3, (H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SUKKEERDVSGXKH-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 { 38, 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 "410.18417193" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H26N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "410.5" }, { 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)C2=NC(=CO2)CNC(=O)C3=CC(=CC=C3)OCC)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)C2=NC(=CO2)CNC(=O)C3=CC(=CC=C3)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 "2021.05.07" }, 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 "410.18417193" } }, count { heavy-atom 30, 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 } } }