PC-Compounds ::= { { id { id cid 1299 }, 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 }, element { f, o, o, o, o, n, n, n, c, c, c, c, c, c, c, 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, 9, 9, 9, 10, 10, 12, 12, 14 }, aid2 { 14, 13, 23, 11, 13, 15, 9, 11, 12, 10, 20, 21, 11, 15, 22, 10, 16, 17, 13, 18, 14, 19, 15 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 7, top 9, bottom 13, below 18, parity any, type tetrahedral } }, 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 }, conformers { { x { { 25369, 10, -4 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 5672, 10, -3 }, { 25369, 10, -4 } }, y { { 231, 10, -2 }, { -269, 10, -2 }, { 31, 10, -2 }, { -269, 10, -2 }, { 331, 10, -2 }, { 31, 10, -2 }, { -69, 10, -2 }, { 181, 10, -2 }, { -69, 10, -2 }, { -119, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { -219, 10, -2 }, { 181, 10, -2 }, { 231, 10, -2 }, { -12726, 10, -4 }, { -5823, 10, -4 }, { -15, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -7, 10, -2 }, { 212, 10, -2 }, { -331, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 10, 12, 14 }, aid2 { 11, 12, 11, 15, 7, 14, 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 { 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 6 }, { 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 3 }, { 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 '00000371C06339000000000000000000000000000000000000002000 00000000000000000000001F00100800000828C18004010803C00200880001D658008000000000 000000818800408240080000001440000A17220000C00000000000000000000000000000000000 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 "2-amino-3-(5-fluoro-2,4-dioxo-pyrimidin-1-yl)propanoic 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-amino-3-(5-fluoro-2,4-dioxo-1-pyrimidinyl)propanoic 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-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic 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-amino-3-(5-fluoro-2,4-dioxopyrimidin-1-yl)propanoic 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-azanyl-3-[5-fluoranyl-2,4-bis(oxidanylidene)pyrimidin-1- yl]propanoic 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-amino-3-(5-fluoro-2,4-diketo-pyrimidin-1-yl)propionic 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/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/ h1,4H,2,9H2,(H,13,14)(H,10,12,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DBWPFHJYSTVBCZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "217.04988391" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C7H8FN3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "217.15" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=C(C(=O)NC(=O)N1CC(C(=O)O)N)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 { 113, 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 "217.04988391" } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }