PC-Compounds ::= { { id { id cid 53249722 }, 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, o, o, 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, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 15, 15, 16, 17, 17, 17, 17, 18, 18, 18, 18 }, aid2 { 12, 33, 14, 34, 19, 41, 20, 42, 19, 20, 8, 9, 10, 11, 12, 13, 21, 22, 23, 24, 25, 26, 27, 28, 29, 15, 14, 30, 16, 16, 31, 32, 19, 35, 36, 37, 20, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, 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 { { 53429, 10, -4 }, { 8807, 10, -3 }, { 76725, 10, -4 }, { 2269, 10, -3 }, { 68064, 10, -4 }, { 1403, 10, -3 }, { 70749, 10, -4 }, { 70749, 10, -4 }, { 70749, 10, -4 }, { 80749, 10, -4 }, { 60749, 10, -4 }, { 62089, 10, -4 }, { 79409, 10, -4 }, { 79409, 10, -4 }, { 62089, 10, -4 }, { 70749, 10, -4 }, { 59404, 10, -4 }, { 5369, 10, -4 }, { 68064, 10, -4 }, { 1403, 10, -3 }, { 76949, 10, -4 }, { 70749, 10, -4 }, { 64549, 10, -4 }, { 80749, 10, -4 }, { 86949, 10, -4 }, { 80749, 10, -4 }, { 60749, 10, -4 }, { 54549, 10, -4 }, { 60749, 10, -4 }, { 84779, 10, -4 }, { 5672, 10, -3 }, { 70749, 10, -4 }, { 48059, 10, -4 }, { 8807, 10, -3 }, { 62504, 10, -4 }, { 54035, 10, -4 }, { 56304, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 82094, 10, -4 }, { 28059, 10, -4 } }, y { { 66569, 10, -4 }, { 46569, 10, -4 }, { 15, 10, -1 }, { 512, 10, -2 }, { 0, 10, 0 }, { 362, 10, -2 }, { 76569, 10, -4 }, { 66569, 10, -4 }, { 86569, 10, -4 }, { 76569, 10, -4 }, { 76569, 10, -4 }, { 61569, 10, -4 }, { 61569, 10, -4 }, { 51569, 10, -4 }, { 51569, 10, -4 }, { 46569, 10, -4 }, { 15, 10, -1 }, { 512, 10, -2 }, { 1, 10, 0 }, { 462, 10, -2 }, { 86569, 10, -4 }, { 92769, 10, -4 }, { 86569, 10, -4 }, { 70369, 10, -4 }, { 76569, 10, -4 }, { 82769, 10, -4 }, { 82769, 10, -4 }, { 76569, 10, -4 }, { 70369, 10, -4 }, { 64669, 10, -4 }, { 48469, 10, -4 }, { 40369, 10, -4 }, { 63469, 10, -4 }, { 40369, 10, -4 }, { 20369, 10, -4 }, { 181, 10, -2 }, { 9631, 10, -4 }, { 56569, 10, -4 }, { 543, 10, -2 }, { 45831, 10, -4 }, { 119, 10, -2 }, { 481, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 12, 13, 14, 15 }, aid2 { 12, 13, 15, 14, 16, 16 } } } } } }, 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 { 179, 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 4 }, { 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 1 }, { 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 '00000371E07038000000000000000000000000000000000000003000 00000000000000010000001A00000800000E04809800320E80000200880220D208000200002020 0008880006088808262282111280700024C011089807C0C0F00F81000100000800000200020000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "acetic acid;2-tert-butylbenzene-1,4-diol" }, { 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 "acetic acid;2-tert-butylbenzene-1,4-diol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "acetic acid;2-tert-butylbenzene-1,4-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "acetic acid;2-tert-butylbenzene-1,4-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-tert-butylbenzene-1,4-diol;ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "acetic acid;2-tert-butylhydroquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C10H14O2.2C2H4O2/c1-10(2,3)8-6-7(11)4-5-9(8)12;2* 1-2(3)4/h4-6,11-12H,1-3H3;2*1H3,(H,3,4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LGZXVUPUMFEWEJ-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 "286.14163842" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C14H22O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.32" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)O.CC(=O)O.CC(C)(C)C1=C(C=CC(=C1)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)O.CC(=O)O.CC(C)(C)C1=C(C=CC(=C1)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 { 115, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "286.14163842" } }, 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 3, tautomers -1 } } }