PC-Compounds ::= { { id { id cid 70637173 }, 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, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 22, 22, 22, 23, 23, 23 }, aid2 { 9, 11, 7, 32, 20, 22, 21, 49, 20, 21, 8, 9, 24, 10, 25, 26, 27, 28, 29, 30, 31, 12, 13, 16, 33, 17, 34, 16, 17, 20, 18, 19, 21, 35, 36, 37, 38, 39, 40, 41, 42, 43, 23, 44, 45, 46, 47, 48 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, 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 7, above 2, top 8, bottom 9, below 24, 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 { { 7404, 10, -3 }, { 5672, 10, -3 }, { 827, 10, -2 }, { 3135, 10, -3 }, { 6538, 10, -3 }, { 2269, 10, -3 }, { 6538, 10, -3 }, { 7404, 10, -3 }, { 6538, 10, -3 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 827, 10, -2 }, { 6538, 10, -3 }, { 7404, 10, -3 }, { 1403, 10, -3 }, { 827, 10, -2 }, { 6538, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 7404, 10, -3 }, { 2269, 10, -3 }, { 827, 10, -2 }, { 9136, 10, -3 }, { 6538, 10, -3 }, { 80146, 10, -4 }, { 7616, 10, -3 }, { 63259, 10, -4 }, { 59274, 10, -4 }, { 6784, 10, -3 }, { 7404, 10, -3 }, { 8024, 10, -3 }, { 5672, 10, -3 }, { 8807, 10, -3 }, { 6001, 10, -3 }, { 866, 10, -3 }, { 8807, 10, -3 }, { 6001, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 783, 10, -3 }, { 1403, 10, -3 }, { 2023, 10, -3 }, { 8058, 10, -3 }, { 76594, 10, -4 }, { 9446, 10, -3 }, { 9673, 10, -3 }, { 8826, 10, -3 }, { 3672, 10, -3 } }, y { { 362, 10, -2 }, { 162, 10, -2 }, { 812, 10, -2 }, { 51385, 10, -4 }, { 812, 10, -2 }, { 66385, 10, -4 }, { 212, 10, -2 }, { 162, 10, -2 }, { 312, 10, -2 }, { 62, 10, -2 }, { 462, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 662, 10, -2 }, { 51385, 10, -4 }, { 612, 10, -2 }, { 612, 10, -2 }, { 56385, 10, -4 }, { 41385, 10, -4 }, { 762, 10, -2 }, { 56385, 10, -4 }, { 912, 10, -2 }, { 962, 10, -2 }, { 15, 10, -1 }, { 15123, 10, -4 }, { 22026, 10, -4 }, { 37026, 10, -4 }, { 30123, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 }, { 1, 10, 0 }, { 481, 10, -2 }, { 481, 10, -2 }, { 48285, 10, -4 }, { 643, 10, -2 }, { 643, 10, -2 }, { 61754, 10, -4 }, { 59485, 10, -4 }, { 51015, 10, -4 }, { 41385, 10, -4 }, { 35185, 10, -4 }, { 41385, 10, -4 }, { 97026, 10, -4 }, { 90123, 10, -4 }, { 90831, 10, -4 }, { 993, 10, -2 }, { 101569, 10, -4 }, { 54485, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 11, 11, 12, 13, 14, 14 }, aid2 { 2, 12, 13, 16, 17, 16, 17 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 278, 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-hydroxybutoxy)benzoate;2-methylpropanoic 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-hydroxybutoxy)benzoic acid ethyl ester;2-methylpropanoic 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-hydroxybutoxy)benzoate;2-methylpropanoic 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-hydroxybutoxy)benzoate;2-methylpropanoic 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-oxidanylbutoxy)benzoate;2-methylpropanoic 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-hydroxybutoxy)benzoic acid ethyl ester;isobutyric 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/C13H18O4.C4H8O2/c1-3-11(14)9-17-12-7-5-10(6-8-12) 13(15)16-4-2;1-3(2)4(5)6/h5-8,11,14H,3-4,9H2,1-2H3;3H,1-2H3,(H,5,6)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GLWZELRIWWJFFU-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 "CCC(COC1=CC=C(C=C1)C(=O)OCC)O.CC(C)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(COC1=CC=C(C=C1)C(=O)OCC)O.CC(C)C(=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 } } }