PC-Compounds ::= { { id { id cid 70636702 }, 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, 4, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 11, 39, 13, 14, 11, 12, 44, 21, 22, 21, 8, 9, 10, 11, 24, 25, 26, 27, 28, 29, 30, 31, 32, 13, 15, 33, 34, 35, 17, 18, 36, 37, 38, 19, 20, 21, 19, 40, 20, 41, 42, 43, 23, 45, 46, 47, 48, 49 }, order { single, single, single, single, double, single, single, 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 12, above 4, top 13, 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 { { 3135, 10, -3 }, { 7404, 10, -3 }, { 2269, 10, -3 }, { 5672, 10, -3 }, { 827, 10, -2 }, { 6538, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 903, 10, -3 }, { 1903, 10, -3 }, { 2269, 10, -3 }, { 6538, 10, -3 }, { 6538, 10, -3 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 827, 10, -2 }, { 6538, 10, -3 }, { 827, 10, -2 }, { 6538, 10, -3 }, { 7404, 10, -3 }, { 827, 10, -2 }, { 9136, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 14399, 10, -4 }, { 593, 10, -3 }, { 366, 10, -3 }, { 1366, 10, -3 }, { 2213, 10, -3 }, { 24399, 10, -4 }, { 6538, 10, -3 }, { 63259, 10, -4 }, { 59274, 10, -4 }, { 7094, 10, -3 }, { 79409, 10, -4 }, { 7714, 10, -3 }, { 3672, 10, -3 }, { 8807, 10, -3 }, { 6001, 10, -3 }, { 8807, 10, -3 }, { 6001, 10, -3 }, { 5672, 10, -3 }, { 8058, 10, -3 }, { 76594, 10, -4 }, { 9446, 10, -3 }, { 9673, 10, -3 }, { 8826, 10, -3 } }, y { { 453, 10, -2 }, { 262, 10, -2 }, { 603, 10, -2 }, { 62, 10, -2 }, { 712, 10, -2 }, { 712, 10, -2 }, { 453, 10, -2 }, { 403, 10, -2 }, { 5396, 10, -3 }, { 36639, 10, -4 }, { 503, 10, -2 }, { 112, 10, -2 }, { 212, 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 }, { 45669, 10, -4 }, { 372, 10, -2 }, { 3493, 10, -3 }, { 5706, 10, -3 }, { 59329, 10, -4 }, { 5086, 10, -3 }, { 33539, 10, -4 }, { 3127, 10, -3 }, { 39739, 10, -4 }, { 5, 10, -1 }, { 27026, 10, -4 }, { 20123, 10, -4 }, { 831, 10, -4 }, { 31, 10, -2 }, { 11569, 10, -4 }, { 484, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 }, { 543, 10, -2 }, { 543, 10, -2 }, { 0, 10, 0 }, { 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 { 12, 14, 14, 16, 16, 17, 18 }, aid2 { 4, 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 { 288, 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 7 }, { 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 00000000000000010000001A00000800000E14A09802320E80000600880220D208000208002420 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 "2,2-dimethylpropanoic acid;ethyl 4-(2-hydroxypropoxy)benzoate" }, { 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 "2,2-dimethylpropanoic acid;4-(2-hydroxypropoxy)benzoic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,2-dimethylpropanoic acid;ethyl 4-(2-hydroxypropoxy)benzoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,2-dimethylpropanoic acid;ethyl 4-(2-hydroxypropoxy)benzoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,2-dimethylpropanoic acid;ethyl 4-(2-oxidanylpropoxy)benzoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2,2-dimethylpropionic acid;4-(2-hydroxypropoxy)benzoic acid ethyl ester" }, { 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;1-5(2,3)4(6)7/h4-7,9,13H,3,8H2,1-2H3;1-3H3,(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 "WGHATTZUKHLVJZ-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)(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 "CCOC(=O)C1=CC=C(C=C1)OCC(C)O.CC(C)(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 } } }