PC-Compounds ::= { { id { id cid 68986425 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 24, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 8, 13, 14, 21, 19, 23, 26, 31, 25, 19, 20, 22, 25, 51, 9, 10, 33, 11, 34, 35, 12, 36, 37, 12, 38, 39, 40, 41, 14, 15, 17, 16, 42, 18, 19, 18, 43, 44, 22, 23, 47, 48, 49, 45, 46, 50, 25, 26, 27, 28, 29, 52, 30, 53, 30, 54, 55, 32, 56, 57, 58, 59, 60 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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, 60 }, conformers { { x { { 44487, 10, -4 }, { 61808, 10, -4 }, { 69898, 10, -4 }, { 37364, 10, -4 }, { 39174, 10, -4 }, { 53717, 10, -4 }, { 54997, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 26691, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 61808, 10, -4 }, { 56808, 10, -4 }, { 70468, 10, -4 }, { 5093, 10, -3 }, { 66808, 10, -4 }, { 53187, 10, -4 }, { 49119, 10, -4 }, { 47309, 10, -4 }, { 63132, 10, -4 }, { 51376, 10, -4 }, { 67199, 10, -4 }, { 61321, 10, -4 }, { 31486, 10, -4 }, { 2154, 10, -3 }, { 41026, 10, -4 }, { 40982, 10, -4 }, { 3543, 10, -3 }, { 21675, 10, -4 }, { 29791, 10, -4 }, { 26916, 10, -4 }, { 19336, 10, -4 }, { 14984, 10, -4 }, { 15851, 10, -4 }, { 47778, 10, -4 }, { 75837, 10, -4 }, { 75837, 10, -4 }, { 4579, 10, -3 }, { 46623, 10, -4 }, { 67368, 10, -4 }, { 75837, 10, -4 }, { 73568, 10, -4 }, { 70452, 10, -4 }, { 61163, 10, -4 }, { 66776, 10, -4 }, { 47732, 10, -4 }, { 73365, 10, -4 }, { 63843, 10, -4 }, { 37058, 10, -4 }, { 29777, 10, -4 }, { 20892, 10, -4 }, { 15374, 10, -4 }, { 22189, 10, -4 } }, y { { -41555, 10, -4 }, { -51555, 10, -4 }, { -5677, 10, -4 }, { 45329, 10, -4 }, { 28104, 10, -4 }, { -5677, 10, -4 }, { 21059, 10, -4 }, { -36555, 10, -4 }, { -2661, 10, -3 }, { -40623, 10, -4 }, { -24531, 10, -4 }, { -33191, 10, -4 }, { -36555, 10, -4 }, { -41555, 10, -4 }, { -26555, 10, -4 }, { -21555, 10, -4 }, { -36555, 10, -4 }, { -26555, 10, -4 }, { -11555, 10, -4 }, { 3833, 10, -4 }, { -56555, 10, -4 }, { 11923, 10, -4 }, { 3833, 10, -4 }, { 38284, 10, -4 }, { 29149, 10, -4 }, { 46374, 10, -4 }, { 3933, 10, -3 }, { 5551, 10, -3 }, { 48465, 10, -4 }, { 56555, 10, -4 }, { 53419, 10, -4 }, { 52374, 10, -4 }, { -33178, 10, -4 }, { -2661, 10, -3 }, { -20444, 10, -4 }, { -44267, 10, -4 }, { -45992, 10, -4 }, { -18634, 10, -4 }, { -22009, 10, -4 }, { -29547, 10, -4 }, { -37799, 10, -4 }, { -23455, 10, -4 }, { -39655, 10, -4 }, { -23455, 10, -4 }, { 1539, 10, -3 }, { 7463, 10, -4 }, { -61925, 10, -4 }, { -59655, 10, -4 }, { -51186, 10, -4 }, { 8849, 10, -4 }, { 21707, 10, -4 }, { 34314, 10, -4 }, { 60526, 10, -4 }, { 49113, 10, -4 }, { 62219, 10, -4 }, { 56137, 10, -4 }, { 59379, 10, -4 }, { 5854, 10, -3 }, { 51726, 10, -4 }, { 46208, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 13, 13, 14, 15, 16, 17, 20, 24, 24, 26, 27, 28, 29 }, aid2 { 19, 23, 19, 20, 14, 15, 17, 16, 18, 18, 23, 26, 27, 28, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 585, 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 9 }, { 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 '00000371E07B38000000000000000000000000000001E20000003060 0000000000000001D000001E00100000000C1CE19E06328692C81440A8032D72D4048288202F62 200888A1BFACD80F66BE84B53B9F396AE6E6119AA987FAFC3ECE20000100000840004000020000 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-[[2-[3-(cyclopentoxy)-4-methoxy-phenyl]oxazol-4-yl]methy l]-2-ethoxy-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-[[2-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxazolyl]methyl ]-2-ethoxybenzamide" }, { 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-cyclopentyloxy-4-methoxyphenyl)-1,3-oxazol -4-yl]methyl]-2-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-cyclopentyloxy-4-methoxyphenyl)-1,3-oxazol-4-yl]m ethyl]-2-ethoxybenzamide" }, { 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-cyclopentyloxy-4-methoxy-phenyl)-1,3-oxazol-4-yl] methyl]-2-ethoxy-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-(cyclopentoxy)-4-methoxy-phenyl]oxazol-4-yl]methy l]-2-ethoxy-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/C25H28N2O5/c1-3-30-21-11-7-6-10-20(21)24(28)26-15 -18-16-31-25(27-18)17-12-13-22(29-2)23(14-17)32-19-8-4-5-9-19/h6-7,10-14,16,19 H,3-5,8-9,15H2,1-2H3,(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 "OPVJGVILMRLGNU-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 { 44, 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 "436.19982200" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H28N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "436.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=CC=C1C(=O)NCC2=COC(=N2)C3=CC(=C(C=C3)OC)OC4CCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC1=CC=CC=C1C(=O)NCC2=COC(=N2)C3=CC(=C(C=C3)OC)OC4CCCC4" }, { 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 "436.19982200" } }, count { heavy-atom 32, 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 } } }