PC-Compound ::= { id { id cid 44462921 }, 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 }, element { p, f, f, o, o, o, o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 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, 22, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 29, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 7, 8, 9, 30, 30, 30, 21, 24, 31, 62, 63, 32, 15, 21, 45, 18, 31, 48, 23, 32, 53, 24, 54, 55, 16, 24, 35, 17, 36, 37, 19, 38, 39, 20, 21, 40, 23, 41, 42, 22, 43, 44, 25, 26, 46, 47, 28, 49, 29, 50, 28, 29, 30, 51, 52, 33, 34, 56, 57, 58, 59, 60, 61 }, order { single, single, double, single, single, single, double, double, double, single, single, 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, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 11, top 16, bottom 24, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 12, top 20, bottom 21, below 40, parity clockwise, 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, 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 }, conformers { { x { { 54641, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 6001, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 45981, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 6001, 10, -3 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 3732, 10, -3 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 23291, 10, -4 }, { 68671, 10, -4 }, { 57932, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 6001, 10, -3 }, { 67741, 10, -4 } }, y { { 5845, 10, -3 }, { 4845, 10, -3 }, { 4845, 10, -3 }, { -1155, 10, -3 }, { -2155, 10, -3 }, { -655, 10, -3 }, { 6845, 10, -3 }, { 5845, 10, -3 }, { 5845, 10, -3 }, { -7155, 10, -3 }, { -1155, 10, -3 }, { 845, 10, -3 }, { -5655, 10, -3 }, { -3655, 10, -3 }, { -2155, 10, -3 }, { -2655, 10, -3 }, { -3655, 10, -3 }, { 345, 10, -3 }, { -4155, 10, -3 }, { 845, 10, -3 }, { -655, 10, -3 }, { 1845, 10, -3 }, { -5155, 10, -3 }, { -2655, 10, -3 }, { 2345, 10, -3 }, { 2345, 10, -3 }, { 3845, 10, -3 }, { 3345, 10, -3 }, { 3345, 10, -3 }, { 4845, 10, -3 }, { 345, 10, -3 }, { -6655, 10, -3 }, { 845, 10, -3 }, { -7155, 10, -3 }, { -1845, 10, -3 }, { -20724, 10, -4 }, { -27627, 10, -4 }, { -42376, 10, -4 }, { -35473, 10, -4 }, { 965, 10, -3 }, { -35724, 10, -4 }, { -42627, 10, -4 }, { 2624, 10, -4 }, { 9527, 10, -4 }, { -845, 10, -3 }, { -57376, 10, -4 }, { -50473, 10, -4 }, { 1465, 10, -3 }, { 2035, 10, -3 }, { 2035, 10, -3 }, { 3655, 10, -3 }, { 3655, 10, -3 }, { -5345, 10, -3 }, { -3965, 10, -3 }, { -3965, 10, -3 }, { 13819, 10, -4 }, { 1155, 10, -3 }, { 3081, 10, -4 }, { -66181, 10, -4 }, { -7465, 10, -3 }, { -76919, 10, -4 }, { 7155, 10, -3 }, { 63819, 10, -4 } }, style { annotation { wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 18, 22, 22, 25, 26, 27, 27 }, aid2 { 11, 12, 25, 26, 28, 29, 28, 29 } } } } } }, 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 "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 785, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 13 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07BB982000000000000000000000000000000000000300000 000000000000010000001F08100820000C28C19814320082C00010884221521080020000200000 0888818800880860328091319420002096008888071888C08E4000000000000000800000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[[4-[(2S)-2-acetamido-3-[[(1S)-5-acetamido-1-carbamoyl-penty l]amino]-3-oxo-propyl]phenyl]-difluoro-methyl]phosphonic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[[4-[(2S)-2-acetamido-3-[[(2S)-6-acetamido-1-amino-1-oxohexa n-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[[4-[(2S)-2-acetamido-3-[[(2S)-6-acetamido-1-amino-1-oxohexa n-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]phosphonic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[[4-[(2S)-2-acetamido-3-[[(2S)-6-acetamido-1-azanyl-1-oxidan ylidene-hexan-2-yl]amino]-3-oxidanylidene-propyl]phenyl]-bis(fluoranyl)methyl] phosphonic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[[4-[(2S)-2-acetamido-3-[[(1S)-5-acetamido-1-carbamoyl-penty l]amino]-3-keto-propyl]phenyl]-difluoro-methyl]phosphonic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "InChI=1S/C20H29F2N4O7P/c1-12(27)24-10-4-3-5-16(18(23)29)26-1 9(30)17(25-13(2)28)11-14-6-8-15(9-7-14)20(21,22)34(31,32)33/h6-9,16-17H,3-5,10 -11H2,1-2H3,(H2,23,29)(H,24,27)(H,25,28)(H,26,30)(H2,31,32,33)/t16-,17-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.02.08" }, value sval "WNWRSXVTZWXJTI-IRXDYDNUSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { -1, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 506174192, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C20H29F2N4O7P" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 506437428, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=O)NCCCCC(C(=O)N)NC(=O)C(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)N C(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(=O)NCCCC[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=C(C=C1)C(F)(F)P( =O)(O)O)NC(=O)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 188, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 506174192, 10, -6 } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 24 } }