PC-Compound ::= { id { id cid 58918834 }, 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, 82, 83, 84, 85, 86, 87 }, element { p, p, f, f, f, f, o, o, 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, 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, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 25, 28, 28, 29, 29, 30, 30, 30, 32, 33, 34, 34, 35, 35, 36, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 43, 43, 43, 44, 44, 44, 45, 45, 45, 46, 46, 46 }, aid2 { 8, 9, 13, 27, 10, 11, 14, 31, 27, 27, 31, 31, 23, 40, 39, 42, 41, 26, 18, 23, 53, 20, 62, 63, 26, 38, 64, 19, 26, 47, 22, 48, 49, 21, 23, 50, 24, 51, 52, 28, 29, 34, 35, 27, 32, 33, 32, 54, 33, 55, 31, 36, 37, 56, 57, 36, 58, 37, 59, 60, 61, 65, 66, 67, 44, 70, 71, 43, 68, 69, 46, 74, 75, 45, 72, 73, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, order { single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, 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 } }, stereo { tetrahedral { center 18, above 15, top 19, bottom 26, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 16, top 21, bottom 23, below 50, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87 }, conformers { { x { { 54641, 10, -4 }, { 63301, 10, -4 }, { 64641, 10, -4 }, { 44641, 10, -4 }, { 73301, 10, -4 }, { 53301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 64641, 10, -4 }, { 63301, 10, -4 }, { 73301, 10, -4 }, { 3732, 10, -3 }, { 44641, 10, -4 }, { 53301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 69641, 10, -4 }, { 63301, 10, -4 }, { 78301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 79641, 10, -4 }, { 71962, 10, -4 }, { 88301, 10, -4 }, { 5135, 10, -3 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 54641, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 40611, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 70718, 10, -4 }, { 63815, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 72475, 10, -4 }, { 79378, 10, -4 }, { 69501, 10, -4 }, { 63301, 10, -4 }, { 57101, 10, -4 }, { 79641, 10, -4 }, { 85841, 10, -4 }, { 79641, 10, -4 }, { 65762, 10, -4 }, { 71962, 10, -4 }, { 78162, 10, -4 }, { 88301, 10, -4 }, { 94501, 10, -4 }, { 88301, 10, -4 } }, y { { 675, 10, -2 }, { -675, 10, -2 }, { 575, 10, -2 }, { 575, 10, -2 }, { -575, 10, -2 }, { -575, 10, -2 }, { 25, 10, -2 }, { 775, 10, -2 }, { 675, 10, -2 }, { -775, 10, -2 }, { -675, 10, -2 }, { 275, 10, -2 }, { 675, 10, -2 }, { -675, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { -25, 10, -2 }, { -275, 10, -2 }, { 475, 10, -2 }, { 175, 10, -2 }, { 575, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { -475, 10, -2 }, { -575, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { 175, 10, -2 }, { 7616, 10, -3 }, { 825, 10, -2 }, { -7616, 10, -3 }, { -825, 10, -2 }, { 925, 10, -2 }, { 7616, 10, -3 }, { -925, 10, -2 }, { -7616, 10, -3 }, { 94, 10, -2 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { -187, 10, -2 }, { -18577, 10, -4 }, { -11674, 10, -4 }, { -6, 10, -2 }, { 294, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { -144, 10, -2 }, { -237, 10, -2 }, { 63, 10, -2 }, { 22869, 10, -4 }, { 206, 10, -2 }, { 12131, 10, -4 }, { 76674, 10, -4 }, { 83577, 10, -4 }, { 82266, 10, -4 }, { 78281, 10, -4 }, { -83577, 10, -4 }, { -76674, 10, -4 }, { -78281, 10, -4 }, { -82266, 10, -4 }, { 925, 10, -2 }, { 987, 10, -2 }, { 925, 10, -2 }, { 6996, 10, -3 }, { 7616, 10, -3 }, { 8236, 10, -3 }, { -925, 10, -2 }, { -987, 10, -2 }, { -925, 10, -2 }, { -8236, 10, -3 }, { -7616, 10, -3 }, { -6996, 10, -3 } }, style { annotation { wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 18, 20, 22, 22, 24, 24, 25, 25, 28, 29, 30, 30, 34, 35 }, aid2 { 15, 16, 28, 29, 34, 35, 32, 33, 32, 33, 36, 37, 36, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 105, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 13 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 19 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371F07B3DC3000000000000000000000000000000000000306000 000000000000014000001F08100020000C28E19816320082C00110884221521080020000200000 0888818800880860328091319420002096008888071888C08E4000000000000000800000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2S)-2-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl ]-N-[(1S)-1-[[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]methyl]-2-(methylam ino)-2-oxo-ethyl]propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2S)-2-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl ]-N-[(2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(methylamino)-1-o xopropan-2-yl]propanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2S)-2-amino-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl ]-N-[(2S)-3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(methylamino)-1-o xopropan-2-yl]propanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2S)-2-azanyl-3-[4-[diethoxyphosphoryl-bis(fluoranyl)methyl] phenyl]-N-[(2S)-3-[4-[diethoxyphosphoryl-bis(fluoranyl)methyl]phenyl]-1-(methy lamino)-1-oxidanylidene-propan-2-yl]propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "(2S)-2-amino-N-[(1S)-1-[4-[diethoxyphosphoryl(difluoro)methy l]benzyl]-2-keto-2-(methylamino)ethyl]-3-[4-[diethoxyphosphoryl(difluoro)methy l]phenyl]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C29H41F4N3O8P2/c1-6-41-45(39,42-7-2)28(30,31)22-14- 10-20(11-15-22)18-24(34)26(37)36-25(27(38)35-5)19-21-12-16-23(17-13-21)29(32,3 3)46(40,43-8-3)44-9-4/h10-17,24-25H,6-9,18-19,34H2,1-5H3,(H,35,38)(H,36,37)/t2 4-,25-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "SXPTTXBRVSDWGN-DQEYMECFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 697230501, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C29H41F4N3O8P2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 697592277, 10, -6 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOP(=O)(C(C1=CC=C(C=C1)CC(C(=O)NC(CC2=CC=C(C=C2)C(F)(F)P(=O )(OCC)OCC)C(=O)NC)N)(F)F)OCC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCOP(=O)(C(C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CC2=CC=C(C=C2)C (F)(F)P(=O)(OCC)OCC)C(=O)NC)N)(F)F)OCC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 155, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 697230501, 10, -6 } } }, count { heavy-atom 46, 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 4 } }