PC-Compounds ::= { { id { id cid 70637348 }, 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, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, 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, 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, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 21, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 31, 31, 32, 32 }, aid2 { 19, 37, 20, 38, 19, 20, 21, 53, 22, 54, 23, 55, 24, 56, 29, 61, 30, 62, 29, 30, 14, 15, 19, 16, 20, 17, 33, 18, 34, 18, 35, 36, 22, 39, 40, 41, 42, 24, 43, 44, 45, 46, 27, 29, 31, 28, 30, 32, 47, 48, 49, 50, 51, 52, 57, 58, 59, 60 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, double, single, single, single, 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, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 5369, 10, -4 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 9673, 10, -3 }, { 70749, 10, -4 }, { 9673, 10, -3 }, { 70749, 10, -4 }, { 70749, 10, -4 }, { 9699, 10, -4 }, { 79409, 10, -4 }, { 1836, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 8807, 10, -3 }, { 79409, 10, -4 }, { 8807, 10, -3 }, { 2702, 10, -3 }, { 9673, 10, -3 }, { 3568, 10, -3 }, { 79409, 10, -4 }, { 1836, 10, -3 }, { 8807, 10, -3 }, { 2702, 10, -3 }, { 1732, 10, -3 }, { 4538, 10, -3 }, { 3135, 10, -3 }, { 4538, 10, -3 }, { 0, 10, 0 }, { 4001, 10, -3 }, { 92055, 10, -4 }, { 84084, 10, -4 }, { 75424, 10, -4 }, { 83395, 10, -4 }, { 92055, 10, -4 }, { 84084, 10, -4 }, { 75424, 10, -4 }, { 83395, 10, -4 }, { 9363, 10, -3 }, { 102099, 10, -4 }, { 9983, 10, -3 }, { 3258, 10, -3 }, { 4105, 10, -3 }, { 3878, 10, -3 }, { 102099, 10, -4 }, { 6538, 10, -3 }, { 102099, 10, -4 }, { 6538, 10, -3 }, { 93439, 10, -4 }, { 827, 10, -2 }, { 32389, 10, -4 }, { 21651, 10, -4 }, { 6538, 10, -3 }, { 433, 10, -3 } }, y { { 70099, 10, -4 }, { 90099, 10, -4 }, { 85099, 10, -4 }, { 90099, 10, -4 }, { 4749, 10, -4 }, { 9749, 10, -4 }, { 39248, 10, -4 }, { 44248, 10, -4 }, { 83998, 10, -4 }, { 15799, 10, -4 }, { 68998, 10, -4 }, { 799, 10, -4 }, { 70099, 10, -4 }, { 75099, 10, -4 }, { 60099, 10, -4 }, { 70099, 10, -4 }, { 55099, 10, -4 }, { 60099, 10, -4 }, { 75099, 10, -4 }, { 85099, 10, -4 }, { 9749, 10, -4 }, { 4749, 10, -4 }, { 44248, 10, -4 }, { 39248, 10, -4 }, { 83998, 10, -4 }, { 15799, 10, -4 }, { 78998, 10, -4 }, { 10799, 10, -4 }, { 78998, 10, -4 }, { 10799, 10, -4 }, { 93998, 10, -4 }, { 25799, 10, -4 }, { 56999, 10, -4 }, { 73199, 10, -4 }, { 48899, 10, -4 }, { 56999, 10, -4 }, { 73199, 10, -4 }, { 96299, 10, -4 }, { 14499, 10, -4 }, { 14499, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 48998, 10, -4 }, { 48998, 10, -4 }, { 34499, 10, -4 }, { 34499, 10, -4 }, { 73628, 10, -4 }, { 75898, 10, -4 }, { 84367, 10, -4 }, { 543, 10, -3 }, { 7699, 10, -4 }, { 16168, 10, -4 }, { 7849, 10, -4 }, { 6649, 10, -4 }, { 42348, 10, -4 }, { 41148, 10, -4 }, { 97098, 10, -4 }, { 97098, 10, -4 }, { 28899, 10, -4 }, { 28899, 10, -4 }, { 80898, 10, -4 }, { 12699, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 14, 15, 16, 17 }, aid2 { 14, 15, 16, 17, 18, 18 } } } } } }, 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 { 267, 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 12 }, { 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 8 }, { 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 6 }, { 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 00000000000000010000001A00000800000C00A09802320880000200880220D208000200002400 000888010008C809363280151080710024C001099987CBC8A08E80000000001000000000000000 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-methylprop-2-enoic acid;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;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-methylprop-2-enoic acid;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-methylprop-2-enoic acid;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-methylprop-2-enoic acid;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;methacrylic acid;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/C8H6O4.2C4H6O2.2C2H6O2/c9-7(10)5-3-1-2-4-6(5)8(11 )12;2*1-3(2)4(5)6;2*3-1-2-4/h1-4H,(H,9,10)(H,11,12);2*1H2,2H3,(H,5,6);2*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 "HTJFRSOXEHFYDE-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 "462.17372639" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H30O12" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "462.4" }, { 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)O.CC(=C)C(=O)O.C1=CC=C(C(=C1)C(=O)O)C(=O)O.C(CO )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)O.CC(=C)C(=O)O.C1=CC=C(C(=C1)C(=O)O)C(=O)O.C(CO )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 { 23, 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 "462.17372639" } }, count { heavy-atom 32, 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 5, tautomers -1 } } }