PC-Compounds ::= { { id { id cid 15080570 }, 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 }, element { o, o, o, o, o, n, n, 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 } }, 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, 16, 16, 16, 17, 18, 20, 20, 20 }, aid2 { 8, 14, 14, 15, 40, 15, 18, 12, 18, 33, 14, 16, 34, 9, 10, 11, 21, 22, 23, 24, 25, 26, 27, 28, 29, 13, 15, 30, 17, 31, 32, 19, 35, 36, 19, 20, 37, 38, 39 }, 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, triple, single, single, single, single } }, stereo { tetrahedral { center 12, above 6, top 13, bottom 15, below 30, 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 }, conformers { { x { { 80622, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 84282, 10, -4 }, { 94282, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 94842, 10, -4 }, { 103312, 10, -4 }, { 101042, 10, -4 }, { 78913, 10, -4 }, { 81182, 10, -4 }, { 89651, 10, -4 }, { 99651, 10, -4 }, { 97382, 10, -4 }, { 88913, 10, -4 }, { 45981, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 3732, 10, -3 }, { 66592, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 68671, 10, -4 } }, y { { -2567, 10, -3 }, { -1067, 10, -3 }, { 2433, 10, -3 }, { 3933, 10, -3 }, { 1433, 10, -3 }, { 2933, 10, -3 }, { -1067, 10, -3 }, { -3067, 10, -3 }, { -3567, 10, -3 }, { -3933, 10, -3 }, { -2201, 10, -3 }, { 2433, 10, -3 }, { 1433, 10, -3 }, { -1567, 10, -3 }, { 2933, 10, -3 }, { -67, 10, -3 }, { 933, 10, -3 }, { 2433, 10, -3 }, { 433, 10, -3 }, { 2933, 10, -3 }, { -41039, 10, -4 }, { -3877, 10, -3 }, { -303, 10, -2 }, { -3623, 10, -3 }, { -447, 10, -2 }, { -4243, 10, -3 }, { -2511, 10, -3 }, { -1664, 10, -3 }, { -1891, 10, -3 }, { 3053, 10, -3 }, { 15407, 10, -4 }, { 8504, 10, -4 }, { 3553, 10, -3 }, { -1377, 10, -3 }, { -1746, 10, -4 }, { 5156, 10, -4 }, { 347, 10, -2 }, { 3243, 10, -3 }, { 23961, 10, -4 }, { 2743, 10, -3 } }, style { annotation { wavy }, aid1 { 12 }, aid2 { 13 } } } } } }, 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 { 439, 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 5 }, { 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 6 }, { 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 '00000371E07338000000000000000000000000000000000000000000 00000000000000000000001E00100800000C6CC18004020802C006004810019018080000000000 000000818800010200100000200C40000416009000000000000000000000000000000000000000 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" }, { 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" }, { 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" }, { 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" }, { 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" }, { 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" }, { 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/c1-9(16)15-10(11(17)18)7-5-6-8-14-12(1 9)20-13(2,3)4/h10H,7-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VAKUHIGNTRXKOL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 4, 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 "284.13722174" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H20N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "284.31" }, { 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" }, { 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" }, { 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 { 105, 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 "284.13722174" } }, count { heavy-atom 20, 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 1, tautomers -1 } } }