PC-Compounds ::= { { id { id cid 64671071 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 13, 17, 41, 17, 6, 13, 24, 14, 15, 33, 7, 10, 11, 17, 22, 23, 9, 12, 14, 13, 25, 26, 27, 28, 29, 30, 31, 32, 15, 16, 18, 19, 20, 34, 35, 36, 37, 21, 38, 21, 39, 40 }, order { double, single, single, double, 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, double, single, double, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 66353, 10, -4 }, { 95243, 10, -4 }, { 78779, 10, -4 }, { 62781, 10, -4 }, { 46783, 10, -4 }, { 72566, 10, -4 }, { 82351, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 70504, 10, -4 }, { 74628, 10, -4 }, { 3732, 10, -3 }, { 59674, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 85458, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 82557, 10, -4 }, { 88489, 10, -4 }, { 5864, 10, -3 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 76571, 10, -4 }, { 69225, 10, -4 }, { 64437, 10, -4 }, { 68562, 10, -4 }, { 75907, 10, -4 }, { 80695, 10, -4 }, { 48709, 10, -4 }, { 2866, 10, -3 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 97169, 10, -4 } }, y { { -621, 10, -3 }, { 2643, 10, -3 }, { 3181, 10, -3 }, { 10738, 10, -4 }, { -2643, 10, -3 }, { 128, 10, -2 }, { 14862, 10, -4 }, { -10335, 10, -4 }, { -83, 10, -3 }, { 22585, 10, -4 }, { 3015, 10, -4 }, { -13382, 10, -4 }, { 1233, 10, -4 }, { -18382, 10, -4 }, { -23382, 10, -4 }, { -8382, 10, -4 }, { 24367, 10, -4 }, { -18382, 10, -4 }, { -28382, 10, -4 }, { -13382, 10, -4 }, { -23382, 10, -4 }, { 8666, 10, -4 }, { 13989, 10, -4 }, { 15352, 10, -4 }, { 5367, 10, -4 }, { 44, 10, -4 }, { 23864, 10, -4 }, { 28652, 10, -4 }, { 21306, 10, -4 }, { 1736, 10, -4 }, { -3052, 10, -4 }, { 4293, 10, -4 }, { -32323, 10, -4 }, { -2182, 10, -4 }, { -24582, 10, -4 }, { -18382, 10, -4 }, { -12182, 10, -4 }, { -34582, 10, -4 }, { -10282, 10, -4 }, { -26482, 10, -4 }, { 32323, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 8, 12, 12, 15, 16, 19, 20 }, aid2 { 14, 15, 12, 14, 15, 16, 19, 20, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 408, 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 3 }, { 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 3 }, { 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 5 }, { 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 '00000371E07B30000000000000000000000000000001600000003000 0000000000005801F000001E00100800000C88819E0032C8F2C99200A80325F25C008280202102 200899213064980820FAC09591846008669400C8C8071C89C09E80000000000200000000000000 040000000000000000'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 "3-methyl-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]butano ic acid" }, { 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 "3-methyl-3-[[2-(2-methyl-1H-indol-3-yl)-1-oxoethyl]amino]b utanoic acid" }, { 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 "3-methyl-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino ]butanoic acid" }, { 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 "3-methyl-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]butano ic acid" }, { 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 "3-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethanoylamino]butano ic acid" }, { 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 "3-methyl-3-[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]butyri c acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H20N2O3/c1-10-12(11-6-4-5-7-13(11)17-10)8-14(1 9)18-16(2,3)9-15(20)21/h4-7,17H,8-9H2,1-3H3,(H,18,19)(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WZXOSDHFDQFINV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 18, 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 "288.14739250" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H20N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "288.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C2=CC=CC=C2N1)CC(=O)NC(C)(C)CC(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C2=CC=CC=C2N1)CC(=O)NC(C)(C)CC(=O)O" }, { 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 { 822, 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 "288.14739250" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }