PC-Compounds ::= { { id { id cid 70637032 }, 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 }, element { o, o, o, o, o, o, 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, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 12, 14, 11, 43, 13, 44, 13, 21, 22, 21, 8, 9, 10, 24, 13, 25, 26, 27, 28, 29, 30, 31, 32, 12, 15, 33, 34, 35, 17, 18, 36, 37, 38, 19, 20, 21, 19, 39, 20, 40, 41, 42, 23, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, double, single, single, double, 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, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 15, 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 }, conformers { { x { { 827, 10, -2 }, { 6538, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 9136, 10, -3 }, { 7404, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 3135, 10, -3 }, { 827, 10, -2 }, { 827, 10, -2 }, { 827, 10, -2 }, { 9136, 10, -3 }, { 7404, 10, -3 }, { 9136, 10, -3 }, { 7404, 10, -3 }, { 827, 10, -2 }, { 9136, 10, -3 }, { 100021, 10, -4 }, { 866, 10, -3 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 7404, 10, -3 }, { 7192, 10, -3 }, { 67934, 10, -4 }, { 796, 10, -2 }, { 8807, 10, -3 }, { 858, 10, -2 }, { 9673, 10, -3 }, { 68671, 10, -4 }, { 9673, 10, -3 }, { 68671, 10, -4 }, { 6538, 10, -3 }, { 4538, 10, -3 }, { 8924, 10, -3 }, { 85255, 10, -4 }, { 103121, 10, -4 }, { 10539, 10, -3 }, { 96921, 10, -4 } }, y { { 262, 10, -2 }, { 62, 10, -2 }, { 537, 10, -2 }, { 387, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 487, 10, -2 }, { 537, 10, -2 }, { 537, 10, -2 }, { 387, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 487, 10, -2 }, { 362, 10, -2 }, { 62, 10, -2 }, { 562, 10, -2 }, { 412, 10, -2 }, { 412, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 662, 10, -2 }, { 812, 10, -2 }, { 862, 10, -2 }, { 456, 10, -2 }, { 5845, 10, -3 }, { 5845, 10, -3 }, { 59069, 10, -4 }, { 568, 10, -2 }, { 48331, 10, -4 }, { 387, 10, -2 }, { 325, 10, -2 }, { 387, 10, -2 }, { 5, 10, -1 }, { 27026, 10, -4 }, { 20123, 10, -4 }, { 831, 10, -4 }, { 31, 10, -2 }, { 11569, 10, -4 }, { 381, 10, -2 }, { 381, 10, -2 }, { 543, 10, -2 }, { 543, 10, -2 }, { 0, 10, 0 }, { 506, 10, -2 }, { 87026, 10, -4 }, { 80123, 10, -4 }, { 80831, 10, -4 }, { 893, 10, -2 }, { 91569, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 14, 14, 16, 16, 17, 18 }, aid2 { 2, 17, 18, 19, 20, 19, 20 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 276, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07838000000000000000000000000000000000000003000 00000000000000010000001A00000800000D14A09802320E80000600880220D208000208002420 000888010608C80D363284351A827920A4C0110BA98788EC2CCE20000000000000004000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4-(2-hydroxypropoxy)benzoate;3-methylbutanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(2-hydroxypropoxy)benzoic acid ethyl ester;3-methylbutanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4-(2-hydroxypropoxy)benzoate;3-methylbutanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4-(2-hydroxypropoxy)benzoate;3-methylbutanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 4-(2-oxidanylpropoxy)benzoate;3-methylbutanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-(2-hydroxypropoxy)benzoic acid ethyl ester;3-methylbutyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C12H16O4.C5H10O2/c1-3-15-12(14)10-4-6-11(7-5-10)1 6-8-9(2)13;1-4(2)3-5(6)7/h4-7,9,13H,3,8H2,1-2H3;4H,3H2,1-2H3,(H,6,7)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HUVNPRGBUPJRBX-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "326.17293854" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H26O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "326.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=CC=C(C=C1)OCC(C)O.CC(C)CC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=CC=C(C=C1)OCC(C)O.CC(C)CC(=O)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 931, 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 "326.17293854" } }, count { heavy-atom 23, 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 2, tautomers -1 } } }