PC-Compounds ::= { { id { id cid 70679360 }, 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 }, 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, 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, 19, 19, 19, 21, 21, 22, 22, 23, 23, 23, 24, 25, 27, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 31, 32, 33, 33, 33 }, aid2 { 6, 7, 9, 26, 26, 26, 18, 20, 59, 60, 29, 32, 15, 20, 37, 18, 27, 41, 19, 29, 45, 30, 57, 58, 16, 18, 34, 17, 35, 36, 21, 22, 20, 28, 38, 24, 39, 25, 40, 24, 25, 26, 42, 43, 31, 32, 44, 46, 47, 48, 30, 33, 49, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, double, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 11, top 16, bottom 18, below 34, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 13, top 28, bottom 20, below 38, parity counterclockwise, type tetrahedral }, tetrahedral { center 27, above 12, top 31, bottom 32, below 44, parity clockwise, type tetrahedral }, tetrahedral { center 30, above 14, top 33, bottom 29, below 49, parity counterclockwise, 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 }, conformers { { x { { 71962, 10, -4 }, { 81962, 10, -4 }, { 61962, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 81962, 10, -4 }, { 71962, 10, -4 }, { 61962, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 68671, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 57932, 10, -4 }, { 77331, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 45981, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 3732, 10, -3 }, { 85991, 10, -4 }, { 60201, 10, -4 }, { 57932, 10, -4 }, { 66401, 10, -4 }, { 94651, 10, -4 }, { 4352, 10, -3 }, { 3732, 10, -3 }, { 3112, 10, -3 }, { 2866, 10, -3 }, { 101042, 10, -4 }, { 103312, 10, -4 }, { 94842, 10, -4 }, { 94651, 10, -4 }, { 83913, 10, -4 }, { 77331, 10, -4 }, { 85062, 10, -4 } }, y { { 5, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 1, 10, 0 }, { -15, 10, -1 }, { 6, 10, 0 }, { 5, 10, 0 }, { -5, 10, 0 }, { 5, 10, 0 }, { 0, 10, 0 }, { -15, 10, -1 }, { -5, 10, -1 }, { -35, 10, -1 }, { -6, 10, 0 }, { -5, 10, -1 }, { 0, 10, 0 }, { 1, 10, 0 }, { 0, 10, 0 }, { -3, 10, 0 }, { -2, 10, 0 }, { 15, 10, -1 }, { 15, 10, -1 }, { 3, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { 0, 10, 0 }, { -35, 10, -1 }, { -45, 10, -1 }, { -5, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -45, 10, -1 }, { -81, 10, -2 }, { -5826, 10, -4 }, { 1077, 10, -4 }, { -181, 10, -2 }, { -269, 10, -2 }, { 119, 10, -2 }, { 119, 10, -2 }, { -112, 10, -2 }, { 281, 10, -2 }, { 281, 10, -2 }, { -62, 10, -2 }, { -319, 10, -2 }, { -29631, 10, -4 }, { -381, 10, -2 }, { -40369, 10, -4 }, { -531, 10, -2 }, { 1, 10, 0 }, { 162, 10, -2 }, { 1, 10, 0 }, { -112, 10, -2 }, { -50369, 10, -4 }, { -419, 10, -2 }, { -39631, 10, -4 }, { -631, 10, -2 }, { -631, 10, -2 }, { 631, 10, -2 }, { 55369, 10, -4 } }, style { annotation { wedge-down, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-down }, aid1 { 15, 17, 17, 19, 21, 22, 23, 23, 27, 30 }, aid2 { 11, 21, 22, 13, 24, 25, 24, 25, 12, 14 } } } } } }, 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 { 771, 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 10 }, { 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 6 }, { 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 11 }, { 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 '00000371E07BB9820000000000000000000000000000000000003000 00000000000000010000001F08100820000C28E19816320082C000108842295290800200002000 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-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propano yl]amino]-3-[[(1S)-1-methyl-2-oxo-ethyl]amino]-3-oxo-propyl]phenyl]-difluoro-m ethyl]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-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-oxopropyl]amino]-1-o xopropyl]amino]-3-oxo-3-[[(2S)-1-oxopropan-2-yl]amino]propyl]phenyl]-difluorom ethyl]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-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopr opanoyl]amino]propanoyl]amino]-3-oxo-3-[[(2S)-1-oxopropan-2-yl]amino]pr opyl]phenyl]-difluoromethyl]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-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propano yl]amino]-3-oxo-3-[[(2S)-1-oxopropan-2-yl]amino]propyl]phenyl]-difluoromethyl] 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-[(2S)-2-[[(2S)-2-[[(2S)-2-azanylpropanoyl]amino]propan oyl]amino]-3-oxidanylidene-3-[[(2S)-1-oxidanylidenepropan-2-yl]amino]propyl]ph enyl]-bis(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-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propano yl]amino]-3-keto-3-[[(1S)-2-keto-1-methyl-ethyl]amino]propyl]phenyl]-difluoro- methyl]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/C19H27F2N4O7P/c1-10(9-26)23-18(29)15(25-17(28)12( 3)24-16(27)11(2)22)8-13-4-6-14(7-5-13)19(20,21)33(30,31)32/h4-7,9-12,15H,8,22H 2,1-3H3,(H,23,29)(H,24,27)(H,25,28)(H2,30,31,32)/t10-,11-,12-,15-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XBGHQDDUJVMEII-ASHKBJFXSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -35, 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 "492.15854253" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H27F2N4O7P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "492.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C=O)NC(=O)C(CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)NC(=O)C(C)NC (=O)C(C)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[C@@H](C=O)NC(=O)[C@H](CC1=CC=C(C=C1)C(F)(F)P(=O)(O)O)NC( =O)[C@H](C)NC(=O)[C@H](C)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 { 188, 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 "492.15854253" } }, count { heavy-atom 33, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }