PC-Compounds ::= { { id { id cid 650772 }, 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 }, element { o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 13, 13, 13, 14, 15, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 16, 21, 12, 17, 24, 18, 25, 14, 15, 16, 10, 12, 14, 11, 12, 15, 11, 13, 16, 27, 28, 29, 17, 18, 19, 20, 22, 30, 23, 31, 26, 32, 33, 24, 34, 25, 35, 36, 37, 38, 39, 40 }, order { single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 36942, 10, -4 }, { 79575, 10, -4 }, { 59003, 10, -4 }, { 7168, 10, -3 }, { 82797, 10, -4 }, { 53314, 10, -4 }, { 42294, 10, -4 }, { 66974, 10, -4 }, { 61974, 10, -4 }, { 56974, 10, -4 }, { 53884, 10, -4 }, { 70064, 10, -4 }, { 51096, 10, -4 }, { 72852, 10, -4 }, { 61974, 10, -4 }, { 44374, 10, -4 }, { 68785, 10, -4 }, { 70634, 10, -4 }, { 73785, 10, -4 }, { 7977, 10, -3 }, { 27431, 10, -4 }, { 67093, 10, -4 }, { 86461, 10, -4 }, { 57958, 10, -4 }, { 81461, 10, -4 }, { 2, 10, 0 }, { 56112, 10, -4 }, { 47452, 10, -4 }, { 4608, 10, -3 }, { 79951, 10, -4 }, { 81059, 10, -4 }, { 22546, 10, -4 }, { 30342, 10, -4 }, { 68382, 10, -4 }, { 92627, 10, -4 }, { 52589, 10, -4 }, { 83983, 10, -4 }, { 24149, 10, -4 }, { 15392, 10, -4 }, { 15851, 10, -4 } }, y { { -1362, 10, -4 }, { -8053, 10, -4 }, { 23852, 10, -4 }, { -35786, 10, -4 }, { 11593, 10, -4 }, { -25841, 10, -4 }, { -17834, 10, -4 }, { 4548, 10, -4 }, { -10841, 10, -4 }, { 4548, 10, -4 }, { -4963, 10, -4 }, { -4963, 10, -4 }, { 12638, 10, -4 }, { 12638, 10, -4 }, { -20841, 10, -4 }, { -8053, 10, -4 }, { 21773, 10, -4 }, { -25841, 10, -4 }, { 30434, 10, -4 }, { -21773, 10, -4 }, { -4452, 10, -4 }, { 37865, 10, -4 }, { -29205, 10, -4 }, { 33798, 10, -4 }, { -37865, 10, -4 }, { 2239, 10, -4 }, { 16282, 10, -4 }, { 17654, 10, -4 }, { 8994, 10, -4 }, { 31082, 10, -4 }, { -15709, 10, -4 }, { -8269, 10, -4 }, { -9926, 10, -4 }, { 4393, 10, -3 }, { -28557, 10, -4 }, { 36898, 10, -4 }, { -43529, 10, -4 }, { 6847, 10, -4 }, { 6388, 10, -4 }, { -2368, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 8, 8, 9, 9, 10, 17, 18, 19, 20, 22, 23 }, aid2 { 17, 24, 18, 25, 10, 12, 11, 12, 11, 19, 20, 22, 23, 24, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 672, 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 7 }, { 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 0 }, { 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 5 }, { 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 '00000371C07B38000000000000000000000000000001224400000000 0000000000000001E000001E0000000000080CA19002330C830004408800ADD2D8028208002420 00088801C60CC88E263284B53F871928ECC53398A9C69817020000000000000000000000000000 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 "ethyl 1,3-bis(furan-2-carbonyl)-5-methyl-2-oxo-imidazole-4-carboxylate" }, { 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 "1,3-bis[2-furanyl(oxo)methyl]-5-methyl-2-oxo-4-imidazoleca rboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 1,3-bis(furan-2-carbonyl)-5-methyl-2-oxoimidazole-4-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 1,3-bis(furan-2-carbonyl)-5-methyl-2-oxoimidazole-4-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 1,3-bis(furan-2-ylcarbonyl)-5-methyl-2-oxidanylidene-imidazole-4-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1,3-bis(2-furoyl)-2-keto-5-methyl-4-imidazoline-4-carboxyl ic acid ethyl 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/C17H14N2O7/c1-3-24-16(22)13-10(2)18(14(20)11-6-4- 8-25-11)17(23)19(13)15(21)12-7-5-9-26-12/h4-9H,3H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "HAPFPNSMGAADOQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.08010079" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H14N2O7" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=C(N(C(=O)N1C(=O)C2=CC=CO2)C(=O)C3=CC=CO3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=C(N(C(=O)N1C(=O)C2=CC=CO2)C(=O)C3=CC=CO3)C" }, { 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 { 11, 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 "358.08010079" } }, count { heavy-atom 26, 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 1, tautomers -1 } } }