PC-Compounds ::= { { id { id cid 16746584 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 24, 24, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 31, 31, 31, 32 }, aid2 { 14, 15, 15, 22, 29, 21, 29, 30, 13, 21, 43, 23, 32, 64, 24, 30, 63, 25, 32, 12, 13, 33, 34, 16, 17, 35, 15, 36, 18, 19, 20, 37, 38, 39, 40, 41, 42, 44, 45, 46, 47, 48, 49, 50, 51, 52, 23, 26, 27, 28, 25, 29, 31, 53, 30, 54, 55, 56, 57, 58, 59, 60, 61, 62, 65, 66, 67, 68 }, order { single, single, double, single, single, double, double, double, 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, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 7, top 11, bottom 15, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 9, top 31, bottom 29, below 53, 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 }, conformers { { x { { 103668, 10, -4 }, { 112328, 10, -4 }, { 34863, 10, -4 }, { 77687, 10, -4 }, { 46453, 10, -4 }, { 66668, 10, -4 }, { 95008, 10, -4 }, { 94438, 10, -4 }, { 61316, 10, -4 }, { 81348, 10, -4 }, { 86348, 10, -4 }, { 86348, 10, -4 }, { 95008, 10, -4 }, { 112328, 10, -4 }, { 103668, 10, -4 }, { 77687, 10, -4 }, { 95008, 10, -4 }, { 120989, 10, -4 }, { 107328, 10, -4 }, { 117328, 10, -4 }, { 86348, 10, -4 }, { 27431, 10, -4 }, { 86348, 10, -4 }, { 51805, 10, -4 }, { 78258, 10, -4 }, { 2, 10, 0 }, { 2074, 10, -3 }, { 34123, 10, -4 }, { 44374, 10, -4 }, { 68747, 10, -4 }, { 49726, 10, -4 }, { 91348, 10, -4 }, { 80242, 10, -4 }, { 84227, 10, -4 }, { 80978, 10, -4 }, { 100377, 10, -4 }, { 80787, 10, -4 }, { 72318, 10, -4 }, { 74587, 10, -4 }, { 98108, 10, -4 }, { 100377, 10, -4 }, { 91908, 10, -4 }, { 100377, 10, -4 }, { 124089, 10, -4 }, { 126358, 10, -4 }, { 117889, 10, -4 }, { 112698, 10, -4 }, { 104228, 10, -4 }, { 101959, 10, -4 }, { 111959, 10, -4 }, { 120428, 10, -4 }, { 122698, 10, -4 }, { 53094, 10, -4 }, { 15851, 10, -4 }, { 15392, 10, -4 }, { 24149, 10, -4 }, { 25348, 10, -4 }, { 16592, 10, -4 }, { 16133, 10, -4 }, { 29515, 10, -4 }, { 38271, 10, -4 }, { 3873, 10, -3 }, { 62604, 10, -4 }, { 100334, 10, -4 }, { 5579, 10, -3 }, { 48437, 10, -4 }, { 43661, 10, -4 }, { 94992, 10, -4 } }, y { { 25226, 10, -4 }, { 10226, 10, -4 }, { -24764, 10, -4 }, { 226, 10, -4 }, { -37635, 10, -4 }, { -778, 10, -3 }, { 226, 10, -4 }, { -20652, 10, -4 }, { -24253, 10, -4 }, { -30162, 10, -4 }, { 15226, 10, -4 }, { 25226, 10, -4 }, { 10226, 10, -4 }, { 30226, 10, -4 }, { 15226, 10, -4 }, { 30226, 10, -4 }, { 30226, 10, -4 }, { 35226, 10, -4 }, { 38886, 10, -4 }, { 21566, 10, -4 }, { -4774, 10, -4 }, { -31455, 10, -4 }, { -14774, 10, -4 }, { -21163, 10, -4 }, { -20652, 10, -4 }, { -38146, 10, -4 }, { -24024, 10, -4 }, { -38886, 10, -4 }, { -27854, 10, -4 }, { -17562, 10, -4 }, { -11381, 10, -4 }, { -30162, 10, -4 }, { 16303, 10, -4 }, { 94, 10, -2 }, { 22126, 10, -4 }, { 7126, 10, -4 }, { 35596, 10, -4 }, { 33326, 10, -4 }, { 24857, 10, -4 }, { 24857, 10, -4 }, { 33326, 10, -4 }, { 35596, 10, -4 }, { -2874, 10, -4 }, { 29857, 10, -4 }, { 38326, 10, -4 }, { 40596, 10, -4 }, { 41986, 10, -4 }, { 44256, 10, -4 }, { 35786, 10, -4 }, { 18466, 10, -4 }, { 16197, 10, -4 }, { 24666, 10, -4 }, { -27227, 10, -4 }, { -33539, 10, -4 }, { -42295, 10, -4 }, { -42754, 10, -4 }, { -19875, 10, -4 }, { -19416, 10, -4 }, { -28172, 10, -4 }, { -43035, 10, -4 }, { -43494, 10, -4 }, { -34738, 10, -4 }, { -30317, 10, -4 }, { -18736, 10, -4 }, { -10092, 10, -4 }, { -5317, 10, -4 }, { -1267, 10, -3 }, { -35178, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, wedge-down }, aid1 { 8, 8, 10, 10, 13, 23, 24 }, aid2 { 23, 32, 25, 32, 7, 25, 9 } } } } } }, 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 { 696, 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 7 }, { 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 3 }, { 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 12 }, { 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 '00000371F07BB8000000000000000000000000000001600000000000 00000000000000018000001E00100000000D6CC19604079816C99400A80105F17C0080802D9710 A0015981A8544082481A40C8201701884C1602D001608D00000C00000000000000000000000000 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 "tert-butyl (2S)-2-[[4-[[(1S)-2-tert-butoxy-1-methyl-2-oxo-ethyl]carbamoyl]-1H-imidazole- 5-carbonyl]amino]-4-methyl-pentanoate" }, { 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 "(2S)-4-methyl-2-[[[4-[[[(2S)-1-[(2-methylpropan-2-yl)oxy]- 1-oxopropan-2-yl]amino]-oxomethyl]-1H-imidazol-5-yl]-oxomethyl]amino]pentanoic acid tert-butyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopr opan-2-yl]carbamoyl]-1H-imidazole-5-carbonyl]amino]pentanoate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carb amoyl]-1H-imidazole-5-carbonyl]amino]pentanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "tert-butyl (2S)-4-methyl-2-[[4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-propa n-2-yl]carbamoyl]-1H-imidazol-5-yl]carbonylamino]pentanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2S)-2-[[4-[[(1S)-2-tert-butoxy-2-keto-1-methyl-ethyl]carb amoyl]-1H-imidazole-5-carbonyl]amino]-4-methyl-valeric acid tert-butyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H36N4O6/c1-12(2)10-14(20(30)32-22(7,8)9)26-18( 28)16-15(23-11-24-16)17(27)25-13(3)19(29)31-21(4,5)6/h11-14H,10H2,1-9H3,(H,23, 24)(H,25,27)(H,26,28)/t13-,14-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BHEFHSCQSORRQM-KBPBESRZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 32, 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 "452.26348488" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H36N4O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CC(C(=O)OC(C)(C)C)NC(=O)C1=C(N=CN1)C(=O)NC(C)C(=O)OC( C)(C)C" }, { 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)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)N[C@@H](CC(C) C)C(=O)OC(C)(C)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 { 14, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.26348488" } }, count { heavy-atom 32, 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 } } }