PC-Compounds ::= { { id { id cid 70503026 }, 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 }, element { o, o, o, o, 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, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19 }, aid2 { 8, 12, 10, 20, 19, 20, 6, 8, 21, 22, 11, 23, 24, 9, 10, 25, 26, 27, 28, 13, 29, 30, 31, 32, 33, 34, 35, 15, 16, 36, 37, 38, 17, 18, 19, 17, 39, 18, 40, 41, 42, 20 }, order { single, 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, double, single, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 30781, 10, -4 }, { 34766, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 } }, y { { -275, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 425, 10, -2 }, { -325, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { -575, 10, -2 }, { -175, 10, -2 }, { 575, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { -48326, 10, -4 }, { -41423, 10, -4 }, { -41674, 10, -4 }, { -48577, 10, -4 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { -26674, 10, -4 }, { -33577, 10, -4 }, { 41674, 10, -4 }, { 48577, 10, -4 }, { 26674, 10, -4 }, { 33577, 10, -4 }, { -575, 10, -2 }, { -637, 10, -2 }, { -575, 10, -2 }, { 575, 10, -2 }, { 637, 10, -2 }, { 575, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 14, 14, 15, 16 }, aid2 { 15, 16, 17, 18, 17, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 293, 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 4 }, { 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 0 }, { 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 '00000371E07838000000000000000000000000000000000000003000 00000000000000010000001A00000000000C04A09802320E800004008802A0D208020208002420 000888014608C80C263284351E823920A4C01108A98788CCA0CE20000000000000004000000000 000000000000000000'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 "butyl 2-(4-butoxyphenyl)-2-oxo-acetate" }, { 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-(4-butoxyphenyl)-2-oxoacetic acid butyl ester" }, { 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 "butyl 2-(4-butoxyphenyl)-2-oxoacetate" }, { 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 "butyl 2-(4-butoxyphenyl)-2-oxoacetate" }, { 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 "butyl 2-(4-butoxyphenyl)-2-oxidanylidene-ethanoate" }, { 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 "2-(4-butoxyphenyl)-2-keto-acetic acid butyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H22O4/c1-3-5-11-19-14-9-7-13(8-10-14)15(17)16( 18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GLXRHKRYUJPAPU-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 { 41, 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 "278.15180918" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H22O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCOC1=CC=C(C=C1)C(=O)C(=O)OCCCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCOC1=CC=C(C=C1)C(=O)C(=O)OCCCC" }, { 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 { 526, 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 "278.15180918" } }, count { heavy-atom 20, 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 } } }