PC-Compounds ::= { { id { id cid 70637199 }, 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 }, element { o, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 18, 18, 18, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25 }, aid2 { 18, 21, 16, 37, 17, 38, 19, 41, 16, 17, 21, 24, 46, 25, 47, 11, 12, 16, 13, 17, 14, 26, 15, 27, 15, 28, 29, 19, 30, 31, 32, 33, 21, 22, 23, 34, 35, 36, 39, 40, 25, 42, 43, 44, 45 }, order { single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, 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, 43, 44, 45, 46, 47 }, conformers { { x { { 8807, 10, -3 }, { 70749, 10, -4 }, { 10539, 10, -3 }, { 62089, 10, -4 }, { 79409, 10, -4 }, { 8807, 10, -3 }, { 9673, 10, -3 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 8807, 10, -3 }, { 9673, 10, -3 }, { 8807, 10, -3 }, { 10539, 10, -3 }, { 9673, 10, -3 }, { 10539, 10, -3 }, { 79409, 10, -4 }, { 9673, 10, -3 }, { 79409, 10, -4 }, { 70749, 10, -4 }, { 10539, 10, -3 }, { 9673, 10, -3 }, { 11405, 10, -3 }, { 10539, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 827, 10, -2 }, { 110759, 10, -4 }, { 9673, 10, -3 }, { 110759, 10, -4 }, { 75424, 10, -4 }, { 83395, 10, -4 }, { 74734, 10, -4 }, { 66764, 10, -4 }, { 11095, 10, -3 }, { 11942, 10, -3 }, { 11715, 10, -3 }, { 6538, 10, -3 }, { 10539, 10, -3 }, { 110759, 10, -4 }, { 100021, 10, -4 }, { 5672, 10, -3 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 0, 10, 0 }, { 3672, 10, -3 } }, y { { 15, 10, -1 }, { 693, 10, -2 }, { 893, 10, -2 }, { 1, 10, 0 }, { 843, 10, -2 }, { 893, 10, -2 }, { 0, 10, 0 }, { 5025, 10, -3 }, { 4525, 10, -3 }, { 693, 10, -2 }, { 743, 10, -2 }, { 593, 10, -2 }, { 693, 10, -2 }, { 543, 10, -2 }, { 593, 10, -2 }, { 743, 10, -2 }, { 843, 10, -2 }, { 1, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 25, 10, -1 }, { 4525, 10, -3 }, { 5025, 10, -3 }, { 562, 10, -2 }, { 724, 10, -2 }, { 481, 10, -2 }, { 562, 10, -2 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 4631, 10, -4 }, { 69, 10, -2 }, { 15369, 10, -4 }, { 724, 10, -2 }, { 955, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { 131, 10, -2 }, { 405, 10, -2 }, { 405, 10, -2 }, { 55, 10, -1 }, { 55, 10, -1 }, { 4715, 10, -3 }, { 4835, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 11, 12, 13, 14 }, aid2 { 11, 12, 13, 14, 15, 15 } } } } } }, 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 { 301, 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 9 }, { 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 5 }, { 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 '00000371E0783C000000000000000000000000000000000000003000 00000000000000010000001A00000800000C00A09802320880000600880220D208000200002400 000888010008C809363280351082710024C0010BB987CBC8A08E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethylene glycol;2-hydroxyethyl 2-methylprop-2-enoate;phthalic 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 "ethane-1,2-diol;2-methyl-2-propenoic acid 2-hydroxyethyl ester;phthalic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethane-1,2-diol;2-hydroxyethyl 2-methylprop-2-enoate;phthalic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethane-1,2-diol;2-hydroxyethyl 2-methylprop-2-enoate;phthalic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethane-1,2-diol;2-hydroxyethyl 2-methylprop-2-enoate;phthalic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethylene glycol;2-methylacrylic acid 2-hydroxyethyl ester;phthalic 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/C8H6O4.C6H10O3.C2H6O2/c9-7(10)5-3-1-2-4-6(5)8(11) 12;1-5(2)6(8)9-4-3-7;3-1-2-4/h1-4H,(H,9,10)(H,11,12);7H,1,3-4H2,2H3;3-4H,1-2H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DBFRMXZDAQKENK-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 "358.12638228" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H22O9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=C)C(=O)OCCO.C1=CC=C(C(=C1)C(=O)O)C(=O)O.C(CO)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=C)C(=O)OCCO.C1=CC=C(C(=C1)C(=O)O)C(=O)O.C(CO)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 { 162, 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 "358.12638228" } }, count { heavy-atom 25, 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 } } }