PC-Compounds ::= { { id { id cid 70626643 }, 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, 63, 64, 65, 66, 67, 68, 69, 70 }, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36 }, aid2 { 13, 17, 14, 18, 15, 27, 16, 28, 19, 57, 20, 58, 27, 28, 31, 69, 32, 70, 31, 32, 15, 37, 38, 16, 39, 40, 41, 42, 43, 44, 19, 45, 46, 20, 47, 48, 49, 50, 51, 52, 22, 23, 31, 24, 32, 25, 53, 26, 54, 26, 55, 56, 29, 30, 33, 35, 34, 36, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, double, 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, double, single, single, single, single, single, double, 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, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 3135, 10, -3 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 2702, 10, -3 }, { 61661, 10, -4 }, { 3568, 10, -3 }, { 4434, 10, -3 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 48671, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 4434, 10, -3 }, { 53001, 10, -4 }, { 4434, 10, -3 }, { 61661, 10, -4 }, { 53001, 10, -4 }, { 61661, 10, -4 }, { 65991, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 3568, 10, -3 }, { 53001, 10, -4 }, { 83312, 10, -4 }, { 83312, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 10044, 10, -4 }, { 18015, 10, -4 }, { 38971, 10, -4 }, { 6703, 10, -3 }, { 53001, 10, -4 }, { 6703, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 80212, 10, -4 }, { 88681, 10, -4 }, { 86412, 10, -4 }, { 80212, 10, -4 }, { 88681, 10, -4 }, { 86412, 10, -4 }, { 80021, 10, -4 }, { 69282, 10, -4 }, { 80021, 10, -4 }, { 69282, 10, -4 }, { 21651, 10, -4 }, { 61661, 10, -4 } }, y { { 1, 10, 0 }, { 581, 10, -2 }, { 15, 10, -1 }, { 631, 10, -2 }, { 15, 10, -1 }, { 631, 10, -2 }, { 0, 10, 0 }, { 481, 10, -2 }, { 1174, 10, -2 }, { 1374, 10, -2 }, { 1324, 10, -2 }, { 1374, 10, -2 }, { 15, 10, -1 }, { 631, 10, -2 }, { 1, 10, 0 }, { 581, 10, -2 }, { 15, 10, -1 }, { 631, 10, -2 }, { 1, 10, 0 }, { 581, 10, -2 }, { 1174, 10, -2 }, { 1224, 10, -2 }, { 1074, 10, -2 }, { 1174, 10, -2 }, { 1024, 10, -2 }, { 1074, 10, -2 }, { 1, 10, 0 }, { 581, 10, -2 }, { 15, 10, -1 }, { 631, 10, -2 }, { 1224, 10, -2 }, { 1324, 10, -2 }, { 1, 10, 0 }, { 581, 10, -2 }, { 25, 10, -1 }, { 731, 10, -2 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 6785, 10, -3 }, { 6785, 10, -3 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5335, 10, -3 }, { 5335, 10, -3 }, { 1975, 10, -3 }, { 1975, 10, -3 }, { 6785, 10, -3 }, { 6785, 10, -3 }, { 5251, 10, -4 }, { 5251, 10, -4 }, { 5335, 10, -3 }, { 5335, 10, -3 }, { 1043, 10, -2 }, { 1205, 10, -2 }, { 962, 10, -2 }, { 1043, 10, -2 }, { 119, 10, -2 }, { 6, 10, 0 }, { 4631, 10, -4 }, { 69, 10, -2 }, { 15369, 10, -4 }, { 52731, 10, -4 }, { 55, 10, -1 }, { 63469, 10, -4 }, { 281, 10, -2 }, { 281, 10, -2 }, { 762, 10, -2 }, { 762, 10, -2 }, { 1205, 10, -2 }, { 1436, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 21, 22, 23, 24, 25 }, aid2 { 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 33, 10, 1 } }, { 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 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 16 }, { 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 '00000371F0783C000000000000000000000000000000000000003000 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 "2-(2-hydroxyethoxy)ethyl 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 "2-methyl-2-propenoic acid 2-(2-hydroxyethoxy)ethyl 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 "2-(2-hydroxyethoxy)ethyl 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 "2-(2-hydroxyethoxy)ethyl 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 "2-(2-hydroxyethyloxy)ethyl 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 "2-methylacrylic acid 2-(2-hydroxyethoxy)ethyl 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/C8H6O4.2C8H14O4/c9-7(10)5-3-1-2-4-6(5)8(11)12;2*1 -7(2)8(10)12-6-5-11-4-3-9/h1-4H,(H,9,10)(H,11,12);2*9H,1,3-6H2,2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RFEWKJZQRXOKIU-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 "514.20502652" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H34O12" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "514.5" }, { 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)OCCOCCO.CC(=C)C(=O)OCCOCCO.C1=CC=C(C(=C1)C(=O)O )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 "CC(=C)C(=O)OCCOCCO.CC(=C)C(=O)OCCOCCO.C1=CC=C(C(=C1)C(=O)O )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 { 186, 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 "514.20502652" } }, count { heavy-atom 36, 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 } } }