PC-Compounds ::= { { id { id cid 57000902 }, 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 }, element { p, f, f, o, o, o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 33, 34, 35, 36, 38, 38, 38 }, aid2 { 7, 8, 9, 37, 37, 37, 22, 27, 36, 77, 78, 21, 22, 24, 23, 27, 62, 26, 36, 69, 14, 15, 18, 39, 16, 40, 41, 17, 42, 43, 19, 44, 45, 19, 46, 47, 20, 48, 49, 50, 51, 21, 52, 53, 54, 55, 23, 25, 56, 57, 58, 59, 29, 60, 61, 27, 28, 63, 30, 64, 65, 66, 67, 68, 31, 32, 34, 70, 35, 71, 34, 35, 37, 72, 73, 38, 74, 75, 76 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 23, above 11, top 22, bottom 25, below 56, parity clockwise, type tetrahedral }, tetrahedral { center 26, above 12, top 28, bottom 27, below 63, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 54641, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 75252, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 49272, 10, -4 }, { 57741, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 39781, 10, -4 }, { 45981, 10, -4 }, { 52181, 10, -4 }, { 3732, 10, -3 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 6001, 10, -3 }, { 67741, 10, -4 } }, y { { 6595, 10, -3 }, { 5595, 10, -3 }, { 5595, 10, -3 }, { -1405, 10, -3 }, { -405, 10, -3 }, { 95, 10, -3 }, { 7595, 10, -3 }, { 6595, 10, -3 }, { 6595, 10, -3 }, { -2905, 10, -3 }, { -405, 10, -3 }, { 1595, 10, -3 }, { -5905, 10, -3 }, { -6405, 10, -3 }, { -6405, 10, -3 }, { -7405, 10, -3 }, { -7405, 10, -3 }, { -4905, 10, -3 }, { -7905, 10, -3 }, { -4405, 10, -3 }, { -3405, 10, -3 }, { -1905, 10, -3 }, { -1405, 10, -3 }, { -3405, 10, -3 }, { -1905, 10, -3 }, { 1095, 10, -3 }, { 95, 10, -3 }, { 1595, 10, -3 }, { -2905, 10, -3 }, { 2595, 10, -3 }, { 3095, 10, -3 }, { 3095, 10, -3 }, { 4595, 10, -3 }, { 4095, 10, -3 }, { 4095, 10, -3 }, { 1095, 10, -3 }, { 5595, 10, -3 }, { 1595, 10, -3 }, { -5595, 10, -3 }, { -65127, 10, -4 }, { -58224, 10, -4 }, { -58224, 10, -4 }, { -65127, 10, -4 }, { -79876, 10, -4 }, { -72973, 10, -4 }, { -72973, 10, -4 }, { -79876, 10, -4 }, { -50127, 10, -4 }, { -43224, 10, -4 }, { -83799, 10, -4 }, { -83799, 10, -4 }, { -42973, 10, -4 }, { -49876, 10, -4 }, { -35127, 10, -4 }, { -28224, 10, -4 }, { -1095, 10, -3 }, { -28681, 10, -4 }, { -3715, 10, -3 }, { -39419, 10, -4 }, { -13224, 10, -4 }, { -20127, 10, -4 }, { -95, 10, -3 }, { 1715, 10, -3 }, { 10124, 10, -4 }, { 17027, 10, -4 }, { -2905, 10, -3 }, { -3525, 10, -3 }, { -2905, 10, -3 }, { 2215, 10, -3 }, { 2785, 10, -3 }, { 2785, 10, -3 }, { 4405, 10, -3 }, { 4405, 10, -3 }, { 21319, 10, -4 }, { 1905, 10, -3 }, { 10581, 10, -4 }, { 7905, 10, -3 }, { 71319, 10, -4 } }, style { annotation { wedge-up, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 23, 26, 30, 30, 31, 32, 33, 33 }, aid2 { 11, 12, 31, 32, 34, 35, 34, 35 } } } } } }, 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 { 841, 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 8 }, { 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 13 }, { 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 '00000371F07B39820000000000000000000000000000000000003060 00000000000000010000001F08100820000D28C19814320083C000108842215210800200002000 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-acetamido-3-[[(1R)-1-[3-cyclohexylpropyl(methy l)carbamoyl]propyl]amino]-3-oxo-propyl]phenyl]-difluoro-methyl]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-acetamido-3-[[(2R)-1-[3-cyclohexylpropyl(methy l)amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]-difluoromethyl]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-acetamido-3-[[(2R)-1-[3-cyclohex ylpropyl(methyl)amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]phenyl]-difluorometh yl]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-acetamido-3-[[(2R)-1-[3-cyclohexylpropyl(methy l)amino]-1-oxobutan-2-yl]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-[(2S)-2-acetamido-3-[[(2R)-1-[3-cyclohexylpropyl(methy l)amino]-1-oxidanylidene-butan-2-yl]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-[(2S)-2-acetamido-3-[[(1R)-1-[3-cyclohexylpropyl(methy l)carbamoyl]propyl]amino]-3-keto-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/C26H40F2N3O6P/c1-4-22(25(34)31(3)16-8-11-19-9-6-5 -7-10-19)30-24(33)23(29-18(2)32)17-20-12-14-21(15-13-20)26(27,28)38(35,36)37/h 12-15,19,22-23H,4-11,16-17H2,1-3H3,(H,29,32)(H,30,33)(H2,35,36,37)/t22-,23+/m1 /s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "QPFJPSMUHTYLAF-PKTZIBPZSA-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 "559.26227933" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H40F2N3O6P" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "559.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCC(C(=O)N(C)CCCC1CCCCC1)NC(=O)C(CC2=CC=C(C=C2)C(F)(F)P(=O )(O)O)NC(=O)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC[C@H](C(=O)N(C)CCCC1CCCCC1)NC(=O)[C@H](CC2=CC=C(C=C2)C(F )(F)P(=O)(O)O)NC(=O)C" }, { 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 { 136, 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 "559.26227933" } }, count { heavy-atom 38, 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 -1 } } }