PC-Compounds ::= { { id { id cid 59875021 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, element { p, p, f, f, f, f, o, o, o, o, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 13, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 36, 36, 37, 37, 37, 38, 39, 40, 40, 41, 41, 43, 43, 43, 44, 45 }, aid2 { 10, 11, 12, 42, 13, 14, 15, 46, 42, 42, 46, 46, 27, 28, 35, 78, 79, 80, 81, 21, 28, 54, 25, 27, 59, 23, 64, 65, 35, 74, 75, 36, 76, 77, 22, 27, 47, 29, 48, 49, 24, 28, 50, 26, 51, 52, 30, 35, 53, 31, 55, 56, 33, 34, 32, 57, 58, 36, 60, 61, 40, 41, 38, 62, 39, 63, 66, 67, 38, 39, 42, 68, 69, 44, 70, 45, 71, 44, 45, 46, 72, 73 }, order { single, single, double, single, single, single, double, single, single, 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, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 21, above 16, top 22, bottom 27, below 47, parity any, type tetrahedral }, tetrahedral { center 23, above 18, top 24, bottom 28, below 50, parity any, type tetrahedral }, tetrahedral { center 25, above 17, top 30, bottom 35, below 53, 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, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81 }, conformers { { x { { 77331, 10, -4 }, { 68671, 10, -4 }, { 87331, 10, -4 }, { 67331, 10, -4 }, { 58671, 10, -4 }, { 78671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 87331, 10, -4 }, { 67331, 10, -4 }, { 68671, 10, -4 }, { 58671, 10, -4 }, { 78671, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 94651, 10, -4 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 63301, 10, -4 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 4269, 10, -3 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 827, 10, -2 }, { 6001, 10, -3 }, { 27924, 10, -4 }, { 31909, 10, -4 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 827, 10, -2 }, { 40135, 10, -4 }, { 3615, 10, -3 }, { 63301, 10, -4 }, { 9136, 10, -3 }, { 2866, 10, -3 }, { 3403, 10, -3 }, { 19264, 10, -4 }, { 23249, 10, -4 }, { 63301, 10, -4 }, { 9136, 10, -3 }, { 54641, 10, -4 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 827, 10, -2 }, { 100021, 10, -4 }, { 94651, 10, -4 }, { 2, 10, 0 }, { 30739, 10, -4 }, { 827, 10, -2 }, { 90431, 10, -4 }, { 63301, 10, -4 }, { 55571, 10, -4 } }, y { { 675, 10, -2 }, { -675, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { -575, 10, -2 }, { -575, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -275, 10, -2 }, { 775, 10, -2 }, { 675, 10, -2 }, { 675, 10, -2 }, { -775, 10, -2 }, { -675, 10, -2 }, { -675, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { -125, 10, -2 }, { 575, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { -175, 10, -2 }, { 425, 10, -2 }, { -275, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { -175, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 575, 10, -2 }, { -475, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -575, 10, -2 }, { 94, 10, -2 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 113, 10, -2 }, { 26423, 10, -4 }, { 33326, 10, -4 }, { -94, 10, -2 }, { 237, 10, -2 }, { 33577, 10, -4 }, { 26674, 10, -4 }, { -11674, 10, -4 }, { -18577, 10, -4 }, { 6, 10, -2 }, { 41423, 10, -4 }, { 48326, 10, -4 }, { 294, 10, -2 }, { 294, 10, -2 }, { 156, 10, -2 }, { 63, 10, -2 }, { 48577, 10, -4 }, { 41674, 10, -4 }, { 456, 10, -2 }, { 456, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { -156, 10, -2 }, { -63, 10, -2 }, { 606, 10, -2 }, { 606, 10, -2 }, { 806, 10, -2 }, { 72869, 10, -4 }, { -806, 10, -2 }, { -72869, 10, -4 } }, style { annotation { wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 21, 23, 25, 29, 29, 32, 32, 33, 34, 37, 37, 40, 41, 43, 43 }, aid2 { 22, 18, 30, 33, 34, 40, 41, 38, 39, 38, 39, 44, 45, 44, 45 } } } } } }, 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 { 114, 10, 1 } }, { 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 15 }, { 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 9 }, { 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 17 }, { 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 '00000371F07BBDC30000000000000000000000000000000000003060 00000000000000014000001F08100820000C28C19814300082C000108842215210800200002000 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-[3-amino-2-[[2-(2,6-diaminohexanoylamino)-3-[4-[difluo ro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxo-propyl]phenyl]-difluoro-meth yl]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-[3-amino-2-[[2-[(2,6-diamino-1-oxohexyl)amino]-3-[4-[d ifluoro(phosphono)methyl]phenyl]-1-oxopropyl]amino]-3-oxopropyl]phenyl]-difluo romethyl]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-[3-amino-2-[[2-(2,6-diaminohexanoylamino)-3-[4-[difluo ro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]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-[3-amino-2-[[2-(2,6-diaminohexanoylamino)-3-[4-[difluo ro(phosphono)methyl]phenyl]propanoyl]amino]-3-oxopropyl]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-[3-azanyl-2-[[2-[2,6-bis(azanyl)hexanoylamino]-3-[4-[b is(fluoranyl)-phosphono-methyl]phenyl]propanoyl]amino]-3-oxidanylidene-propyl] phenyl]-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-[3-amino-2-[[2-(2,6-diaminohexanoylamino)-3-[4-[difluo ro(phosphono)methyl]phenyl]propanoyl]amino]-3-keto-propyl]phenyl]-difluoro-met hyl]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/C26H35F4N5O9P2/c27-25(28,45(39,40)41)17-8-4-15(5- 9-17)13-20(22(33)36)34-24(38)21(35-23(37)19(32)3-1-2-12-31)14-16-6-10-18(11-7- 16)26(29,30)46(42,43)44/h4-11,19-21H,1-3,12-14,31-32H2,(H2,33,36)(H,34,38)(H,3 5,37)(H2,39,40,41)(H2,42,43,44)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MNRZXOGJSVTHRZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { -61, 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 "699.18461435" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H35F4N5O9P2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "699.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC=C1CC(C(=O)N)NC(=O)C(CC2=CC=C(C=C2)C(F)(F)P(=O)(O )O)NC(=O)C(CCCCN)N)C(F)(F)P(=O)(O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC(=CC=C1CC(C(=O)N)NC(=O)C(CC2=CC=C(C=C2)C(F)(F)P(=O)(O )O)NC(=O)C(CCCCN)N)C(F)(F)P(=O)(O)O" }, { 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 { 268, 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 "699.18461435" } }, count { heavy-atom 46, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }