PC-Compounds ::= { { id { id cid 70145826 }, 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 }, element { f, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 22, 24, 25 }, aid2 { 24, 21, 53, 21, 22, 23, 22, 23, 54, 23, 25, 55, 9, 10, 26, 27, 11, 28, 29, 12, 30, 31, 13, 32, 33, 14, 34, 35, 15, 36, 37, 16, 38, 39, 17, 40, 41, 18, 42, 43, 19, 44, 45, 20, 46, 47, 21, 48, 49, 50, 51, 52, 24, 25, 56 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 48671, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 48671, 10, -4 }, { 83312, 10, -4 }, { 65991, 10, -4 }, { 74651, 10, -4 }, { 74651, 10, -4 }, { 65991, 10, -4 }, { 83312, 10, -4 }, { 57331, 10, -4 }, { 91972, 10, -4 }, { 48671, 10, -4 }, { 100632, 10, -4 }, { 4001, 10, -3 }, { 109292, 10, -4 }, { 3135, 10, -3 }, { 117953, 10, -4 }, { 2269, 10, -3 }, { 126613, 10, -4 }, { 1403, 10, -3 }, { 57331, 10, -4 }, { 74651, 10, -4 }, { 57331, 10, -4 }, { 65991, 10, -4 }, { 78637, 10, -4 }, { 70666, 10, -4 }, { 62006, 10, -4 }, { 69976, 10, -4 }, { 79326, 10, -4 }, { 87297, 10, -4 }, { 61316, 10, -4 }, { 53346, 10, -4 }, { 95957, 10, -4 }, { 87987, 10, -4 }, { 44685, 10, -4 }, { 52656, 10, -4 }, { 96647, 10, -4 }, { 104617, 10, -4 }, { 43996, 10, -4 }, { 36025, 10, -4 }, { 113278, 10, -4 }, { 105307, 10, -4 }, { 27365, 10, -4 }, { 35335, 10, -4 }, { 113967, 10, -4 }, { 121938, 10, -4 }, { 26675, 10, -4 }, { 18705, 10, -4 }, { 129713, 10, -4 }, { 131982, 10, -4 }, { 123513, 10, -4 }, { 0, 10, 0 }, { 65991, 10, -4 }, { 80021, 10, -4 }, { 65991, 10, -4 } }, y { { 262, 10, -2 }, { 674, 10, -2 }, { 524, 10, -2 }, { 62, 10, -2 }, { 62, 10, -2 }, { 62, 10, -2 }, { 212, 10, -2 }, { 674, 10, -2 }, { 624, 10, -2 }, { 624, 10, -2 }, { 674, 10, -2 }, { 674, 10, -2 }, { 624, 10, -2 }, { 624, 10, -2 }, { 674, 10, -2 }, { 674, 10, -2 }, { 624, 10, -2 }, { 624, 10, -2 }, { 674, 10, -2 }, { 674, 10, -2 }, { 624, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 212, 10, -2 }, { 262, 10, -2 }, { 7215, 10, -3 }, { 7215, 10, -3 }, { 5765, 10, -3 }, { 5765, 10, -3 }, { 5765, 10, -3 }, { 5765, 10, -3 }, { 7215, 10, -3 }, { 7215, 10, -3 }, { 7215, 10, -3 }, { 7215, 10, -3 }, { 5765, 10, -3 }, { 5765, 10, -3 }, { 5765, 10, -3 }, { 5765, 10, -3 }, { 7215, 10, -3 }, { 7215, 10, -3 }, { 7215, 10, -3 }, { 7215, 10, -3 }, { 5765, 10, -3 }, { 5765, 10, -3 }, { 5765, 10, -3 }, { 5765, 10, -3 }, { 7215, 10, -3 }, { 7215, 10, -3 }, { 62031, 10, -4 }, { 705, 10, -2 }, { 72769, 10, -4 }, { 643, 10, -2 }, { 0, 10, 0 }, { 243, 10, -2 }, { 324, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 22, 24 }, aid2 { 22, 23, 23, 25, 24, 25 } } } } } }, 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 { 354, 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 5 }, { 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 3 }, { 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 12 }, { 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 '00000371E07B39000000000000000000000000000000000000002000 00000000000000000000001F00100800000800C18004030802C00200880001D658008000000000 000000810800408000120000000040000C07220000C188C8A08000000000000000000000000000 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 "5-fluoro-1H-pyrimidine-2,4-dione;tetradecanoic 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 "5-fluoro-1H-pyrimidine-2,4-dione;tetradecanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-fluoro-1H-pyrimidine-2,4-dione;tetradecanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-fluoro-1H-pyrimidine-2,4-dione;tetradecanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-fluoranyl-1H-pyrimidine-2,4-dione;tetradecanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5-fluorouracil;myristic 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/C14H28O2.C4H3FN2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13 -14(15)16;5-2-1-6-4(9)7-3(2)8/h2-13H2,1H3,(H,15,16);1H,(H2,6,7,8,9)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WDQCVSKYDPYZKV-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 "358.22678564" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H31FN2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "358.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCC(=O)O.C1=C(C(=O)NC(=O)N1)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCCCCCCCCCCCCC(=O)O.C1=C(C(=O)NC(=O)N1)F" }, { 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 { 955, 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 "358.22678564" } }, 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 2, tautomers -1 } } }