PC-Compounds ::= { { id { id cid 16045267 }, 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 }, element { o, o, o, o, o, o, o, o, o, 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, 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, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 31, 32, 33, 33, 33, 34, 34, 34, 35, 35, 35, 36, 37, 37, 37, 39, 39, 39 }, aid2 { 21, 23, 18, 26, 19, 60, 20, 61, 27, 69, 30, 37, 30, 31, 38, 16, 31, 50, 17, 54, 55, 13, 23, 32, 36, 32, 36, 38, 78, 79, 17, 18, 40, 22, 41, 24, 42, 20, 21, 43, 23, 44, 27, 45, 25, 46, 47, 48, 25, 49, 30, 28, 29, 51, 52, 53, 33, 56, 57, 34, 58, 59, 35, 62, 63, 64, 65, 66, 67, 68, 70, 71, 72, 38, 39, 73, 74, 75, 76, 77 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, double, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 10, top 18, bottom 17, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 11, top 22, bottom 16, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 2, top 16, bottom 24, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 3, top 20, bottom 21, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 4, top 23, bottom 19, below 44, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 1, top 19, bottom 27, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 23, above 1, top 12, bottom 20, below 48, 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 }, conformers { { x { { 30298, 10, -4 }, { 98026, 10, -4 }, { 1133, 10, -3 }, { 4608, 10, -4 }, { 43031, 10, -4 }, { 106686, 10, -4 }, { 124006, 10, -4 }, { 98026, 10, -4 }, { 43031, 10, -4 }, { 115346, 10, -4 }, { 132667, 10, -4 }, { 22208, 10, -4 }, { 30298, 10, -4 }, { 17208, 10, -4 }, { 29019, 10, -4 }, { 115346, 10, -4 }, { 124006, 10, -4 }, { 106686, 10, -4 }, { 17208, 10, -4 }, { 14118, 10, -4 }, { 27208, 10, -4 }, { 124006, 10, -4 }, { 22208, 10, -4 }, { 106686, 10, -4 }, { 115346, 10, -4 }, { 89365, 10, -4 }, { 33086, 10, -4 }, { 80705, 10, -4 }, { 89365, 10, -4 }, { 115346, 10, -4 }, { 106686, 10, -4 }, { 14118, 10, -4 }, { 72045, 10, -4 }, { 80705, 10, -4 }, { 106686, 10, -4 }, { 27208, 10, -4 }, { 106686, 10, -4 }, { 33086, 10, -4 }, { 98026, 10, -4 }, { 120716, 10, -4 }, { 129376, 10, -4 }, { 106686, 10, -4 }, { 11085, 10, -4 }, { 13148, 10, -4 }, { 33332, 10, -4 }, { 126127, 10, -4 }, { 130112, 10, -4 }, { 27732, 10, -4 }, { 101317, 10, -4 }, { 120716, 10, -4 }, { 89365, 10, -4 }, { 27514, 10, -4 }, { 34795, 10, -4 }, { 138036, 10, -4 }, { 132667, 10, -4 }, { 8469, 10, -3 }, { 7672, 10, -3 }, { 91486, 10, -4 }, { 95471, 10, -4 }, { 13852, 10, -4 }, { 0, 10, 0 }, { 8222, 10, -4 }, { 68945, 10, -4 }, { 66676, 10, -4 }, { 75145, 10, -4 }, { 77605, 10, -4 }, { 75336, 10, -4 }, { 83805, 10, -4 }, { 46676, 10, -4 }, { 112886, 10, -4 }, { 106686, 10, -4 }, { 100486, 10, -4 }, { 108806, 10, -4 }, { 112792, 10, -4 }, { 94926, 10, -4 }, { 92656, 10, -4 }, { 101126, 10, -4 }, { 32663, 10, -4 }, { 22853, 10, -4 } }, y { { 28311, 10, -4 }, { 55369, 10, -4 }, { 1071, 10, -3 }, { 31401, 10, -4 }, { 11756, 10, -4 }, { 20369, 10, -4 }, { 20369, 10, -4 }, { 65369, 10, -4 }, { 66622, 10, -4 }, { 65369, 10, -4 }, { 55369, 10, -4 }, { 44189, 10, -4 }, { 50067, 10, -4 }, { 59577, 10, -4 }, { 76803, 10, -4 }, { 55369, 10, -4 }, { 50369, 10, -4 }, { 50369, 10, -4 }, { 188, 10, -2 }, { 28311, 10, -4 }, { 188, 10, -2 }, { 40369, 10, -4 }, { 34189, 10, -4 }, { 40369, 10, -4 }, { 35369, 10, -4 }, { 50369, 10, -4 }, { 1071, 10, -3 }, { 55369, 10, -4 }, { 40369, 10, -4 }, { 25369, 10, -4 }, { 70369, 10, -4 }, { 50067, 10, -4 }, { 50369, 10, -4 }, { 35369, 10, -4 }, { 80369, 10, -4 }, { 59577, 10, -4 }, { 10369, 10, -4 }, { 67668, 10, -4 }, { 5369, 10, -4 }, { 58469, 10, -4 }, { 47269, 10, -4 }, { 56569, 10, -4 }, { 1977, 10, -3 }, { 34435, 10, -4 }, { 1977, 10, -3 }, { 34543, 10, -4 }, { 41446, 10, -4 }, { 37004, 10, -4 }, { 37269, 10, -4 }, { 68469, 10, -4 }, { 56569, 10, -4 }, { 7992, 10, -4 }, { 475, 10, -3 }, { 52269, 10, -4 }, { 61569, 10, -4 }, { 60119, 10, -4 }, { 60119, 10, -4 }, { 34543, 10, -4 }, { 41446, 10, -4 }, { 5046, 10, -4 }, { 27253, 10, -4 }, { 48151, 10, -4 }, { 55739, 10, -4 }, { 47269, 10, -4 }, { 45, 10, -1 }, { 40739, 10, -4 }, { 32269, 10, -4 }, { 3, 10, 0 }, { 674, 10, -3 }, { 80369, 10, -4 }, { 86569, 10, -4 }, { 80369, 10, -4 }, { 4543, 10, -4 }, { 11446, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 81819, 10, -4 }, { 77451, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, wedge-up, wedge-up, wedge-up, wedge-up, wedge-down, wedge-down }, aid1 { 12, 12, 13, 14, 14, 16, 17, 18, 19, 20, 21, 23 }, aid2 { 13, 32, 36, 32, 36, 10, 11, 2, 3, 4, 27, 12 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 722, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07BBC000000000000000000000000000001624000002000 00000000000000018000001E00180800000C3CE18306071806C81600AA0223F33C0010800B3280 A0154881880048835C1200A9201F50000F9E029B2183FCF9239000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydro furan-2-yl]-1,2,4-triazole-3-carboxamide;ethyl (3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexene-1-carboxylate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxy-1-cyclohex enecarboxylic acid ethyl ester;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-tria zole-3-carboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy -5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexe ne-1-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-y l]-1,2,4-triazole-3-carboxamide;ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "ethyl (3R,4R,5S)-4-acetamido-5-azanyl-3-pentan-3-yloxy-cyclohexene-1-carboxylate;1- [(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole- 3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(3R,4R,5S)-4-acetamido-5-amino-3-(1-ethylpropoxy)cyclohexe ne-1-carboxylic acid ethyl ester;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-t riazole-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H28N2O4.C8H12N4O5/c1-5-12(6-2)22-14-9-11(16(20 )21-7-3)8-13(17)15(14)18-10(4)19;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8 /h9,12-15H,5-8,17H2,1-4H3,(H,18,19);2-5,8,13-15H,1H2,(H2,9,16)/t13-,14+,15+;3- ,4-,5-,8-/m01/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VIWNRGQNQIIMGZ-NQBMNGILSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "556.28567687" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H40N6O9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "556.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(CC)OC1C=C(CC(C1NC(=O)C)N)C(=O)OCC.C1=NC(=NN1C2C(C(C(O2 )CO)O)O)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)OCC.C1=NC( =NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 234, 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 "556.28567687" } }, count { heavy-atom 39, atom-chiral 7, atom-chiral-def 7, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }