PC-Compounds ::= { { id { id cid 11522867 }, 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 }, element { p, f, f, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 19, 21, 22, 22, 22 }, aid2 { 4, 5, 7, 15, 15, 15, 36, 37, 20, 21, 12, 21, 30, 20, 31, 32, 12, 13, 23, 24, 20, 25, 16, 17, 15, 18, 19, 18, 26, 19, 27, 28, 29, 22, 33, 34, 35 }, order { single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 9, top 11, bottom 20, below 25, 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, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 5135, 10, -3 }, { 6135, 10, -3 }, { 4135, 10, -3 }, { 5135, 10, -3 }, { 6135, 10, -3 }, { 3403, 10, -3 }, { 4135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 48059, 10, -4 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 4515, 10, -3 }, { 5135, 10, -3 }, { 5755, 10, -3 }, { 5672, 10, -3 }, { 6445, 10, -3 } }, y { { 3345, 10, -3 }, { 2345, 10, -3 }, { 2345, 10, -3 }, { 4345, 10, -3 }, { 3345, 10, -3 }, { -655, 10, -3 }, { 3345, 10, -3 }, { -3155, 10, -3 }, { -3155, 10, -3 }, { -2155, 10, -3 }, { -1655, 10, -3 }, { -2155, 10, -3 }, { -655, 10, -3 }, { 1345, 10, -3 }, { 2345, 10, -3 }, { -155, 10, -3 }, { -155, 10, -3 }, { 845, 10, -3 }, { 845, 10, -3 }, { -1655, 10, -3 }, { -3655, 10, -3 }, { -4655, 10, -3 }, { -22376, 10, -4 }, { -15473, 10, -4 }, { -2465, 10, -3 }, { -465, 10, -3 }, { -465, 10, -3 }, { 1155, 10, -3 }, { 1155, 10, -3 }, { -3465, 10, -3 }, { -1845, 10, -3 }, { -2775, 10, -3 }, { -4655, 10, -3 }, { -5275, 10, -3 }, { -4655, 10, -3 }, { 4655, 10, -3 }, { 38819, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 13, 13, 14, 14, 16, 17 }, aid2 { 11, 16, 17, 18, 19, 18, 19 } } } } } }, 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 { 474, 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 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 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 '00000371C07339820000000000000000000000000000000000003000 00000000000000010000001F08100820000C28C19814320082C000108842215210800200002000 000888818800880860328091319420002096008888071888C08E40000000000000008000000000 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 "[[4-(2-acetamido-3-amino-3-oxo-propyl)phenyl]-difluoro-met hyl]phosphonic 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 "[[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-difluoromethy l]phosphonic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-difluoromethy l]phosphonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[4-(2-acetamido-3-amino-3-oxopropyl)phenyl]-difluoromethy l]phosphonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[4-(2-acetamido-3-azanyl-3-oxidanylidene-propyl)phenyl]-b is(fluoranyl)methyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[[4-(2-acetamido-3-amino-3-keto-propyl)phenyl]-difluoro-me thyl]phosphonic 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/C12H15F2N2O5P/c1-7(17)16-10(11(15)18)6-8-2-4-9(5- 3-8)12(13,14)22(19,20)21/h2-5,10H,6H2,1H3,(H2,15,18)(H,16,17)(H2,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ADQRUBWJOBSRJE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -13, 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 "336.06866491" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C12H15F2N2O5P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.23" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)NC(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)C(=O)N" }, { 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 { 13, 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 "336.06866491" } }, count { heavy-atom 22, 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 } } }