PC-Compounds ::= { { id { id cid 71721509 }, 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 }, element { 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, 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, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 26, 26, 26, 27, 27, 27, 28, 28, 28, 30, 32, 33, 33, 33 }, aid2 { 21, 25, 25, 29, 76, 29, 32, 9, 10, 44, 25, 28, 67, 26, 32, 72, 11, 12, 34, 13, 14, 35, 15, 36, 37, 16, 38, 39, 17, 40, 41, 18, 42, 43, 19, 45, 46, 19, 47, 48, 20, 49, 50, 20, 51, 52, 53, 54, 55, 56, 22, 23, 24, 57, 58, 59, 60, 61, 62, 63, 64, 65, 27, 29, 66, 30, 68, 69, 31, 70, 71, 31, 33, 73, 74, 75 }, order { single, single, double, 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, 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, triple, single, single, single, single } }, stereo { tetrahedral { center 26, above 8, top 27, bottom 29, below 66, parity any, 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 }, conformers { { x { { 65991, 10, -4 }, { 74651, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 1403, 10, -3 }, { 3568, 10, -3 }, { 57331, 10, -4 }, { 2269, 10, -3 }, { 3568, 10, -3 }, { 4434, 10, -3 }, { 2702, 10, -3 }, { 4434, 10, -3 }, { 53001, 10, -4 }, { 4434, 10, -3 }, { 2702, 10, -3 }, { 4434, 10, -3 }, { 61661, 10, -4 }, { 53001, 10, -4 }, { 3568, 10, -3 }, { 61661, 10, -4 }, { 74651, 10, -4 }, { 83312, 10, -4 }, { 69651, 10, -4 }, { 79651, 10, -4 }, { 65991, 10, -4 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 57331, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 1403, 10, -3 }, { 5369, 10, -4 }, { 4105, 10, -3 }, { 38971, 10, -4 }, { 249, 10, -2 }, { 20914, 10, -4 }, { 50446, 10, -4 }, { 46461, 10, -4 }, { 49016, 10, -4 }, { 56986, 10, -4 }, { 4222, 10, -3 }, { 38235, 10, -4 }, { 30311, 10, -4 }, { 20914, 10, -4 }, { 249, 10, -2 }, { 46461, 10, -4 }, { 50446, 10, -4 }, { 63782, 10, -4 }, { 67767, 10, -4 }, { 56986, 10, -4 }, { 49016, 10, -4 }, { 31695, 10, -4 }, { 39666, 10, -4 }, { 67767, 10, -4 }, { 63782, 10, -4 }, { 80212, 10, -4 }, { 88681, 10, -4 }, { 86412, 10, -4 }, { 64282, 10, -4 }, { 66551, 10, -4 }, { 75021, 10, -4 }, { 85021, 10, -4 }, { 82751, 10, -4 }, { 74282, 10, -4 }, { 3135, 10, -3 }, { 51962, 10, -4 }, { 25244, 10, -4 }, { 2923, 10, -3 }, { 63437, 10, -4 }, { 59451, 10, -4 }, { 2269, 10, -3 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 5404, 10, -3 } }, y { { 1903, 10, -3 }, { 3403, 10, -3 }, { 6903, 10, -3 }, { 8403, 10, -3 }, { 5903, 10, -3 }, { 138779, 10, -4 }, { 3403, 10, -3 }, { 7403, 10, -3 }, { 128779, 10, -4 }, { 143779, 10, -4 }, { 123779, 10, -4 }, { 123779, 10, -4 }, { 138779, 10, -4 }, { 153779, 10, -4 }, { 113779, 10, -4 }, { 113779, 10, -4 }, { 143779, 10, -4 }, { 158779, 10, -4 }, { 108779, 10, -4 }, { 153779, 10, -4 }, { 1403, 10, -3 }, { 903, 10, -3 }, { 5369, 10, -4 }, { 2269, 10, -3 }, { 2903, 10, -3 }, { 6903, 10, -3 }, { 5903, 10, -3 }, { 4403, 10, -3 }, { 7403, 10, -3 }, { 5403, 10, -3 }, { 4903, 10, -3 }, { 6903, 10, -3 }, { 7403, 10, -3 }, { 131879, 10, -4 }, { 146879, 10, -4 }, { 129605, 10, -4 }, { 122702, 10, -4 }, { 122702, 10, -4 }, { 129605, 10, -4 }, { 13403, 10, -3 }, { 13403, 10, -3 }, { 159605, 10, -4 }, { 152702, 10, -4 }, { 141879, 10, -4 }, { 114856, 10, -4 }, { 107953, 10, -4 }, { 107953, 10, -4 }, { 114856, 10, -4 }, { 137953, 10, -4 }, { 144856, 10, -4 }, { 163529, 10, -4 }, { 163529, 10, -4 }, { 10403, 10, -3 }, { 10403, 10, -3 }, { 152702, 10, -4 }, { 159605, 10, -4 }, { 366, 10, -3 }, { 593, 10, -3 }, { 14399, 10, -4 }, { 8469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 1959, 10, -3 }, { 28059, 10, -4 }, { 2579, 10, -3 }, { 7523, 10, -3 }, { 3093, 10, -3 }, { 60106, 10, -4 }, { 53204, 10, -4 }, { 42953, 10, -4 }, { 49856, 10, -4 }, { 8023, 10, -3 }, { 79399, 10, -4 }, { 7713, 10, -3 }, { 6866, 10, -3 }, { 7213, 10, -3 } }, style { annotation { wavy }, aid1 { 26 }, aid2 { 27 } } } } } }, 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 { 555, 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 6 }, { 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 8 }, { 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 '00000371F07B38000000000000000000000000000000000000003060 00000000000000000000001E00100800000C6CC18004020802C006004810019018080000000000 000000818800010200120080200C40000416009000011000000000000000000000000000000000 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 "2-acetamido-6-(tert-butoxycarbonylamino)hex-4-ynoic acid;N-cyclohexylcyclohexanamine" }, { 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 "2-acetamido-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]- 4-hexynoic acid;N-cyclohexylcyclohexanamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4 -ynoic acid;N-cyclohexylcyclohexanamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4 -ynoic acid;N-cyclohexylcyclohexanamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-acetamido-6-[(2-methylpropan-2-yl)oxycarbonylamino]hex-4 -ynoic acid;N-cyclohexylcyclohexanamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-acetamido-6-(tert-butoxycarbonylamino)hex-4-ynoic acid;dicyclohexylamine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H20N2O5.C12H23N/c1-9(16)15-10(11(17)18)7-5-6-8 -14-12(19)20-13(2,3)4;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h10H,7-8H2,1-4H3,(H,1 4,19)(H,15,16)(H,17,18);11-13H,1-10H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LPTMHHUXZJYCMC-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.32027148" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H43N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "465.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)NC(CC#CCNC(=O)OC(C)(C)C)C(=O)O.C1CCC(CC1)NC2CCCCC2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)NC(CC#CCNC(=O)OC(C)(C)C)C(=O)O.C1CCC(CC1)NC2CCCCC2" }, { 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 { 117, 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 "465.32027148" } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }