PC-Compounds ::= { { id { id cid 69679532 }, 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, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 33, 33, 33, 34, 34, 34, 36, 36, 36, 36, 37, 37, 38, 38, 39, 39, 40, 40, 41, 41, 41, 42, 42, 44, 44, 45, 45, 47, 47, 47, 49, 49, 49, 50, 50 }, aid2 { 32, 76, 32, 35, 77, 35, 41, 91, 43, 92, 46, 93, 43, 48, 94, 48, 50, 100, 51, 101, 51, 23, 25, 56, 24, 63, 64, 29, 71, 72, 37, 82, 83, 42, 89, 90, 49, 98, 99, 21, 22, 25, 24, 52, 53, 23, 26, 28, 32, 54, 55, 30, 57, 29, 33, 34, 58, 31, 59, 35, 60, 31, 61, 62, 65, 66, 67, 68, 69, 70, 37, 38, 73, 74, 43, 75, 39, 40, 44, 78, 45, 79, 42, 47, 80, 48, 81, 46, 84, 46, 85, 86, 87, 88, 50, 51, 95, 96, 97 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, 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, double, single, single, single, single, double, double, 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, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 24, above 15, top 21, bottom 32, below 54, parity clockwise, type tetrahedral }, tetrahedral { center 29, above 16, top 27, bottom 35, below 60, parity clockwise, type tetrahedral }, tetrahedral { center 37, above 17, top 36, bottom 43, below 75, parity clockwise, type tetrahedral }, tetrahedral { center 41, above 5, top 42, bottom 47, below 80, parity any, type tetrahedral }, tetrahedral { center 42, above 18, top 41, bottom 48, below 81, parity clockwise, type tetrahedral }, tetrahedral { center 49, above 19, top 50, bottom 51, below 95, 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, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101 }, conformers { { x { { 180015, 10, -4 }, { 163552, 10, -4 }, { 62079, 10, -4 }, { 70739, 10, -4 }, { 9672, 10, -3 }, { 9239, 10, -3 }, { 7507, 10, -3 }, { 7507, 10, -3 }, { 62079, 10, -4 }, { 70739, 10, -4 }, { 5369, 10, -4 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 154232, 10, -4 }, { 173802, 10, -4 }, { 794, 10, -2 }, { 9239, 10, -3 }, { 794, 10, -2 }, { 5369, 10, -4 }, { 154232, 10, -4 }, { 157339, 10, -4 }, { 14477, 10, -3 }, { 14477, 10, -3 }, { 167124, 10, -4 }, { 160068, 10, -4 }, { 136109, 10, -4 }, { 8806, 10, -3 }, { 136109, 10, -4 }, { 794, 10, -2 }, { 127449, 10, -4 }, { 127449, 10, -4 }, { 17023, 10, -3 }, { 9672, 10, -3 }, { 8806, 10, -3 }, { 70739, 10, -4 }, { 7507, 10, -3 }, { 8373, 10, -3 }, { 7507, 10, -3 }, { 8373, 10, -3 }, { 66409, 10, -4 }, { 8806, 10, -3 }, { 794, 10, -2 }, { 8373, 10, -3 }, { 8373, 10, -3 }, { 66409, 10, -4 }, { 7507, 10, -3 }, { 8806, 10, -3 }, { 70739, 10, -4 }, { 1403, 10, -3 }, { 1403, 10, -3 }, { 2269, 10, -3 }, { 157133, 10, -4 }, { 1512, 10, -2 }, { 165198, 10, -4 }, { 166268, 10, -4 }, { 156158, 10, -4 }, { 136109, 10, -4 }, { 8806, 10, -3 }, { 136109, 10, -4 }, { 7403, 10, -3 }, { 12208, 10, -3 }, { 12208, 10, -3 }, { 179869, 10, -4 }, { 171876, 10, -4 }, { 9362, 10, -3 }, { 10209, 10, -3 }, { 9982, 10, -3 }, { 9426, 10, -3 }, { 8806, 10, -3 }, { 8186, 10, -3 }, { 7403, 10, -3 }, { 84769, 10, -4 }, { 72949, 10, -4 }, { 68964, 10, -4 }, { 89099, 10, -4 }, { 181941, 10, -4 }, { 5671, 10, -3 }, { 89099, 10, -4 }, { 6104, 10, -3 }, { 8806, 10, -3 }, { 7403, 10, -3 }, { 97759, 10, -4 }, { 9239, 10, -3 }, { 89099, 10, -4 }, { 6104, 10, -3 }, { 9426, 10, -3 }, { 8806, 10, -3 }, { 8186, 10, -3 }, { 7403, 10, -3 }, { 84769, 10, -4 }, { 10209, 10, -3 }, { 9239, 10, -3 }, { 697, 10, -2 }, { 5671, 10, -3 }, { 866, 10, -3 }, { 1615, 10, -3 }, { 20135, 10, -4 }, { 0, 10, 0 }, { 5369, 10, -4 }, { 5369, 10, -4 }, { 3672, 10, -3 } }, y { { 109685, 10, -4 }, { 115066, 10, -4 }, { 6739, 10, -3 }, { 8239, 10, -3 }, { 131, 10, -2 }, { 171681, 10, -4 }, { 111681, 10, -4 }, { 171681, 10, -4 }, { 131, 10, -2 }, { 281, 10, -2 }, { 7704, 10, -3 }, { 9204, 10, -3 }, { 10704, 10, -3 }, { 70455, 10, -4 }, { 90674, 10, -4 }, { 5739, 10, -3 }, { 151681, 10, -4 }, { 31, 10, -2 }, { 9704, 10, -3 }, { 8655, 10, -3 }, { 96055, 10, -4 }, { 83503, 10, -4 }, { 73503, 10, -4 }, { 98117, 10, -4 }, { 78503, 10, -4 }, { 88503, 10, -4 }, { 7239, 10, -3 }, { 68503, 10, -4 }, { 6739, 10, -3 }, { 83503, 10, -4 }, { 73503, 10, -4 }, { 107623, 10, -4 }, { 6739, 10, -3 }, { 8239, 10, -3 }, { 7239, 10, -3 }, { 151681, 10, -4 }, { 156681, 10, -4 }, { 141681, 10, -4 }, { 136681, 10, -4 }, { 136681, 10, -4 }, { 181, 10, -2 }, { 131, 10, -2 }, { 166681, 10, -4 }, { 126681, 10, -4 }, { 126681, 10, -4 }, { 121681, 10, -4 }, { 281, 10, -2 }, { 181, 10, -2 }, { 9204, 10, -3 }, { 8204, 10, -3 }, { 9704, 10, -3 }, { 102252, 10, -4 }, { 96929, 10, -4 }, { 92224, 10, -4 }, { 78503, 10, -4 }, { 64562, 10, -4 }, { 94703, 10, -4 }, { 6619, 10, -3 }, { 62303, 10, -4 }, { 6429, 10, -3 }, { 86603, 10, -4 }, { 70403, 10, -4 }, { 91953, 10, -4 }, { 84781, 10, -4 }, { 62021, 10, -4 }, { 6429, 10, -3 }, { 7276, 10, -3 }, { 8239, 10, -3 }, { 8859, 10, -3 }, { 8239, 10, -3 }, { 5429, 10, -3 }, { 5429, 10, -3 }, { 157507, 10, -4 }, { 150604, 10, -4 }, { 159781, 10, -4 }, { 115578, 10, -4 }, { 7049, 10, -3 }, { 139781, 10, -4 }, { 139781, 10, -4 }, { 119, 10, -2 }, { 1, 10, 0 }, { 154781, 10, -4 }, { 145481, 10, -4 }, { 123581, 10, -4 }, { 123581, 10, -4 }, { 281, 10, -2 }, { 343, 10, -2 }, { 281, 10, -2 }, { 0, 10, 0 }, { 0, 10, 0 }, { 162, 10, -2 }, { 177881, 10, -4 }, { 108581, 10, -4 }, { 162, 10, -2 }, { 8894, 10, -3 }, { 76214, 10, -4 }, { 83117, 10, -4 }, { 9394, 10, -3 }, { 10324, 10, -3 }, { 7084, 10, -3 }, { 9514, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, wedge-down, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, wavy, wedge-down, aromatic, aromatic, wedge-down }, aid1 { 14, 14, 20, 20, 22, 22, 23, 24, 26, 28, 29, 30, 37, 38, 38, 39, 40, 41, 42, 44, 45, 49 }, aid2 { 23, 25, 22, 25, 23, 26, 28, 15, 30, 31, 16, 31, 17, 39, 40, 44, 45, 5, 18, 46, 46, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 677, 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 18 }, { 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 14 }, { 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 12 }, { 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 '00000371F07FBC000000000000000000000000000001600000003060 0000000000005801F400001E00100800000D3CE19E063ECEF2C99200A80334F74C008280203122 2008D9A1BE6C980A36F6C2919384700865F011C8D80798D9F28EA0000000000200004000000000 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 "(2S)-2-amino-3-hydroxy-butanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxy-propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-methyl-butanoic 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 "(2S)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic 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 "(2S)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic 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 "(2S)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-hydroxypropanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid;(2S)-2-amino-3-methylbutanoic 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 "(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-azanyl-3-(1H-indol-3-yl)propanoic acid;(2S)-2-azanyl-3-methyl-butanoic acid;(2S)-2-azanyl-3-oxidanyl-butanoic acid;(2S)-2-azanyl-3-oxidanyl-propanoic 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 "(2S)-2-amino-3-hydroxy-butyric acid;(2S)-2-amino-3-(4-hydroxyphenyl)propionic acid;(2S)-2-amino-3-hydroxy-propionic acid;(2S)-2-amino-3-(1H-indol-3-yl)propionic acid;(2S)-2-amino-3-methyl-butyric 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/C11H12N2O2.C9H11NO3.C5H11NO2.C4H9NO3.C3H7NO3/c12- 9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-3(2)4( 6)5(7)8;1-2(6)3(5)4(7)8;4-2(1-5)3(6)7/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,8,11H, 5,10H2,(H,12,13);3-4H,6H2,1-2H3,(H,7,8);2-3,6H,5H2,1H3,(H,7,8);2,5H,1,4H2,(H,6 ,7)/t9-;8-;4-;2?,3-;2-/m00000/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MGPREUYGQDJJHU-JHNFVEGWSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "726.34358567" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C32H50N6O13" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "726.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)C(C(=O)O)N.CC(C(C(=O)O)N)O.C1=CC=C2C(=C1)C(=CN2)CC(C( =O)O)N.C1=CC(=CC=C1CC(C(=O)O)N)O.C(C(C(=O)O)N)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)[C@@H](C(=O)O)N.CC([C@@H](C(=O)O)N)O.C1=CC=C2C(=C1)C( =CN2)C[C@@H](C(=O)O)N.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O.C([C@@H](C(=O)O)N)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 { 393, 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 "726.34358567" } }, count { heavy-atom 51, atom-chiral 6, atom-chiral-def 5, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 5, tautomers -1 } } }