PC-Compound ::= { id { id cid 5311490 }, 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, 88, 89, 90, 91 }, element { o, o, o, o, o, o, o, o, n, n, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 23, 23, 23, 25, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 31, 31, 32, 32, 32, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 39, 41, 41, 42, 42, 43, 43, 43, 44, 44, 45, 47, 47 }, aid2 { 28, 30, 21, 22, 25, 79, 24, 40, 48, 30, 48, 16, 21, 56, 18, 24, 59, 20, 30, 64, 22, 29, 65, 26, 46, 46, 88, 89, 46, 90, 91, 17, 22, 49, 19, 50, 51, 21, 25, 52, 26, 53, 54, 23, 24, 55, 27, 57, 58, 60, 61, 62, 63, 37, 38, 32, 33, 34, 31, 36, 35, 66, 73, 74, 75, 70, 71, 72, 67, 68, 69, 39, 43, 40, 76, 41, 77, 42, 78, 40, 44, 45, 80, 45, 81, 82, 83, 84, 47, 85, 86, 48, 87 }, order { single, single, double, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, 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, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 16, above 9, top 17, bottom 22, below 49, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 10, top 25, bottom 21, below 52, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 11, top 23, bottom 24, below 55, 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, 88, 89, 90, 91 }, conformers { { x { { 3, 10, 0 }, { 81962, 10, -4 }, { 107942, 10, -4 }, { 64641, 10, -4 }, { 55981, 10, -4 }, { 151523, 10, -4 }, { 4732, 10, -3 }, { 169224, 10, -4 }, { 90622, 10, -4 }, { 64641, 10, -4 }, { 3866, 10, -3 }, { 116603, 10, -4 }, { 81962, 10, -4 }, { 73301, 10, -4 }, { 90622, 10, -4 }, { 99282, 10, -4 }, { 99282, 10, -4 }, { 73301, 10, -4 }, { 90622, 10, -4 }, { 4732, 10, -3 }, { 81962, 10, -4 }, { 107942, 10, -4 }, { 4732, 10, -3 }, { 55981, 10, -4 }, { 73301, 10, -4 }, { 90622, 10, -4 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 125263, 10, -4 }, { 3866, 10, -3 }, { 125263, 10, -4 }, { 3, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { 133923, 10, -4 }, { 133923, 10, -4 }, { 3866, 10, -3 }, { 3, 10, 0 }, { 142583, 10, -4 }, { 142583, 10, -4 }, { 3, 10, 0 }, { 2134, 10, -3 }, { 133923, 10, -4 }, { 151523, 10, -4 }, { 2134, 10, -3 }, { 81962, 10, -4 }, { 160583, 10, -4 }, { 160583, 10, -4 }, { 99282, 10, -4 }, { 105388, 10, -4 }, { 101403, 10, -4 }, { 73301, 10, -4 }, { 84516, 10, -4 }, { 88501, 10, -4 }, { 4732, 10, -3 }, { 90622, 10, -4 }, { 53426, 10, -4 }, { 49441, 10, -4 }, { 64641, 10, -4 }, { 75422, 10, -4 }, { 79407, 10, -4 }, { 96728, 10, -4 }, { 92742, 10, -4 }, { 33291, 10, -4 }, { 116603, 10, -4 }, { 119893, 10, -4 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { 2, 10, 0 }, { 138, 10, -2 }, { 2, 10, 0 }, { 238, 10, -2 }, { 3, 10, 0 }, { 362, 10, -2 }, { 133923, 10, -4 }, { 4403, 10, -3 }, { 3, 10, 0 }, { 64641, 10, -4 }, { 3, 10, 0 }, { 1597, 10, -3 }, { 127723, 10, -4 }, { 133923, 10, -4 }, { 140123, 10, -4 }, { 151451, 10, -4 }, { 1597, 10, -3 }, { 165941, 10, -4 }, { 73301, 10, -4 }, { 67932, 10, -4 }, { 90622, 10, -4 }, { 95991, 10, -4 } }, y { { -256, 10, -2 }, { 44, 10, -2 }, { -206, 10, -2 }, { -256, 10, -2 }, { -206, 10, -2 }, { -5253, 10, -4 }, { -256, 10, -2 }, { -5359, 10, -4 }, { -106, 10, -2 }, { -56, 10, -2 }, { -106, 10, -2 }, { -56, 10, -2 }, { 244, 10, -2 }, { 394, 10, -2 }, { 394, 10, -2 }, { -56, 10, -2 }, { 44, 10, -2 }, { -106, 10, -2 }, { 94, 10, -2 }, { -56, 10, -2 }, { -56, 10, -2 }, { -106, 10, -2 }, { 44, 10, -2 }, { -106, 10, -2 }, { -206, 10, -2 }, { 194, 10, -2 }, { 94, 10, -2 }, { -356, 10, -2 }, { -106, 10, -2 }, { -206, 10, -2 }, { -206, 10, -2 }, { -456, 10, -2 }, { -356, 10, -2 }, { -356, 10, -2 }, { -256, 10, -2 }, { -56, 10, -2 }, { 194, 10, -2 }, { 44, 10, -2 }, { -206, 10, -2 }, { -106, 10, -2 }, { 244, 10, -2 }, { 94, 10, -2 }, { -356, 10, -2 }, { -25947, 10, -4 }, { 194, 10, -2 }, { 344, 10, -2 }, { -20808, 10, -4 }, { -10392, 10, -4 }, { -118, 10, -2 }, { 3323, 10, -4 }, { 10226, 10, -4 }, { -44, 10, -2 }, { 10477, 10, -4 }, { 3574, 10, -4 }, { -118, 10, -2 }, { -168, 10, -2 }, { 3323, 10, -4 }, { 10226, 10, -4 }, { 6, 10, -2 }, { -26426, 10, -4 }, { -19523, 10, -4 }, { 18323, 10, -4 }, { 25226, 10, -4 }, { -75, 10, -2 }, { 6, 10, -2 }, { -237, 10, -2 }, { -418, 10, -2 }, { -356, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { -356, 10, -2 }, { -418, 10, -2 }, { -456, 10, -2 }, { -518, 10, -2 }, { -456, 10, -2 }, { 6, 10, -2 }, { 225, 10, -2 }, { -18, 10, -2 }, { -318, 10, -2 }, { 306, 10, -2 }, { 63, 10, -2 }, { -356, 10, -2 }, { -418, 10, -2 }, { -356, 10, -2 }, { -32146, 10, -4 }, { 225, 10, -2 }, { -23929, 10, -4 }, { 456, 10, -2 }, { 363, 10, -2 }, { 456, 10, -2 }, { 363, 10, -2 } }, style { annotation { aromatic, aromatic, wedge-up, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 16, 18, 20, 27, 27, 29, 29, 31, 35, 36, 37, 38, 39, 39, 41, 42, 44, 47 }, aid2 { 40, 48, 9, 10, 11, 37, 38, 31, 36, 35, 39, 40, 41, 42, 40, 44, 45, 45, 47, 48 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 119, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 7 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 16 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07FBC00000000000000000000000000000000000000306080 000000000000814000001E00100800000C6CE1980633CE82C00600A80225D27C00820801212200 0888818E6CC90E7636C4B1BB9E7A28E6F619D8E98798D9B38E8800014200180000100002840030 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "tert-butyl N-[(1S)-1-benzyl-2-[[(1S)-2-[[(1S)-4-guanidino-1-[(5-methyl-2-oxo-chromen-7-y l)carbamoyl]butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-2-oxo-ethyl]carb amate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(5- methyl-2-oxo-1-benzopyran-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxop ropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamic acid tert-butyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(5-methyl-2-oxochrom en-7-yl)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo -3-phenylpropan-2-yl]carbamate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-[bis(azanyl)methylideneamino]-1-[(5-methyl-2-oxid anylidene-chromen-7-yl)amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1- oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-[(1S)-1-benzyl-2-[[(1S)-2-[[(1S)-4-guanidino-1-[(2-keto-5- methyl-chromen-7-yl)carbamoyl]butyl]amino]-2-keto-1-methylol-ethyl]amino]-2-ke to-ethyl]carbamic acid tert-butyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C33H43N7O8/c1-19-15-21(17-26-22(19)12-13-27(42)47-2 6)37-28(43)23(11-8-14-36-31(34)35)38-30(45)25(18-41)39-29(44)24(16-20-9-6-5-7- 10-20)40-32(46)48-33(2,3)4/h5-7,9-10,12-13,15,17,23-25,41H,8,11,14,16,18H2,1-4 H3,(H,37,43)(H,38,45)(H,39,44)(H,40,46)(H4,34,35,36)/t23-,24-,25-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "RBKHOTLLIQRMRT-SDHOMARFSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 14, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 665317311, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C33H43N7O8" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 66573662, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC(=CC2=C1C=CC(=O)O2)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O )C(CC3=CC=CC=C3)NC(=O)OC(C)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=CC(=CC2=C1C=CC(=O)O2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]( CO)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 237, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 665317311, 10, -6 } } }, count { heavy-atom 48, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 480 } }