PC-Compounds ::= { { id { id cid 70637067 }, 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 }, element { o, o, o, o, o, o, 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, 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, 12, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 24, 24, 24, 25, 25, 25 }, aid2 { 13, 16, 11, 43, 14, 49, 14, 18, 23, 23, 8, 9, 10, 14, 26, 27, 28, 29, 30, 31, 32, 33, 34, 12, 13, 35, 15, 36, 37, 38, 39, 40, 41, 42, 19, 20, 21, 22, 23, 24, 25, 44, 21, 45, 22, 46, 47, 48, 50, 51, 52, 53, 54, 55 }, 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, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 35, 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, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 7404, 10, -3 }, { 5672, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 827, 10, -2 }, { 6538, 10, -3 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 903, 10, -3 }, { 1903, 10, -3 }, { 6538, 10, -3 }, { 7404, 10, -3 }, { 6538, 10, -3 }, { 2269, 10, -3 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 7404, 10, -3 }, { 827, 10, -2 }, { 827, 10, -2 }, { 6538, 10, -3 }, { 827, 10, -2 }, { 6538, 10, -3 }, { 7404, 10, -3 }, { 9136, 10, -3 }, { 7404, 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 }, { 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 }, { 8807, 10, -3 }, { 6001, 10, -3 }, { 8807, 10, -3 }, { 6001, 10, -3 }, { 3672, 10, -3 }, { 9446, 10, -3 }, { 9673, 10, -3 }, { 8826, 10, -3 }, { 7714, 10, -3 }, { 68671, 10, -4 }, { 7094, 10, -3 } }, y { { 362, 10, -2 }, { 162, 10, -2 }, { 503, 10, -2 }, { 653, 10, -2 }, { 812, 10, -2 }, { 812, 10, -2 }, { 503, 10, -2 }, { 453, 10, -2 }, { 5896, 10, -3 }, { 41639, 10, -4 }, { 212, 10, -2 }, { 162, 10, -2 }, { 312, 10, -2 }, { 553, 10, -2 }, { 62, 10, -2 }, { 462, 10, -2 }, { 662, 10, -2 }, { 912, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 762, 10, -2 }, { 962, 10, -2 }, { 962, 10, -2 }, { 50669, 10, -4 }, { 422, 10, -2 }, { 3993, 10, -3 }, { 6206, 10, -3 }, { 64329, 10, -4 }, { 5586, 10, -3 }, { 38539, 10, -4 }, { 3627, 10, -3 }, { 44739, 10, -4 }, { 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 }, { 881, 10, -2 }, { 481, 10, -2 }, { 481, 10, -2 }, { 643, 10, -2 }, { 643, 10, -2 }, { 534, 10, -2 }, { 90831, 10, -4 }, { 993, 10, -2 }, { 101569, 10, -4 }, { 101569, 10, -4 }, { 993, 10, -2 }, { 90831, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 16, 16, 17, 17, 19, 20 }, aid2 { 2, 19, 20, 21, 22, 21, 22 } } } } } }, 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 { 323, 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 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;isopropyl 4-(2-hydroxybutoxy)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-hydroxybutoxy)benzoic acid propan-2-yl 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;propan-2-yl 4-(2-hydroxybutoxy)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;propan-2-yl 4-(2-hydroxybutoxy)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;propan-2-yl 4-(2-oxidanylbutoxy)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-hydroxybutoxy)benzoic acid isopropyl 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/C14H20O4.C5H10O2/c1-4-12(15)9-17-13-7-5-11(6-8-13 )14(16)18-10(2)3;1-5(2,3)4(6)7/h5-8,10,12,15H,4,9H2,1-3H3;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 "KNQKIYUIKITAND-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 "354.20423867" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H30O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.4" }, { 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)OC(C)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 "CCC(COC1=CC=C(C=C1)C(=O)OC(C)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 "354.20423867" } }, count { heavy-atom 25, 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 } } }