PC-Compounds ::= { { id { id cid 70060018 }, 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, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118 }, element { o, o, o, o, o, o, o, o, o, o, o, o, n, n, 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, 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, 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, 12, 13, 13, 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, 22, 23, 23, 24, 25, 25, 26, 26, 26, 26, 27, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 38, 38, 38, 38, 39, 39, 40, 40, 40, 40, 41, 41, 42, 42, 43, 43, 43, 43, 44, 44, 45, 45, 46, 46, 46, 47, 47, 48, 48, 49, 49, 50, 50, 52, 52, 53, 53, 58, 58, 59, 59, 60 }, aid2 { 36, 85, 36, 37, 86, 37, 51, 113, 54, 116, 55, 117, 51, 56, 118, 54, 56, 57, 24, 28, 71, 25, 79, 80, 30, 81, 82, 33, 83, 84, 39, 102, 103, 42, 106, 107, 44, 108, 109, 57, 114, 115, 22, 23, 28, 25, 61, 62, 24, 31, 32, 36, 63, 27, 29, 64, 65, 30, 66, 67, 68, 33, 69, 70, 37, 72, 34, 73, 35, 74, 75, 76, 35, 77, 78, 39, 41, 87, 88, 51, 89, 42, 45, 90, 91, 47, 48, 54, 92, 44, 46, 93, 94, 56, 95, 49, 50, 57, 96, 97, 52, 98, 53, 99, 58, 100, 59, 101, 55, 104, 55, 105, 60, 110, 60, 111, 112 }, order { single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, 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, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 25, above 14, top 22, bottom 36, below 63, parity any, type tetrahedral }, tetrahedral { center 30, above 15, top 27, bottom 37, below 72, parity any, type tetrahedral }, tetrahedral { center 39, above 17, top 38, bottom 51, below 89, parity any, type tetrahedral }, tetrahedral { center 42, above 18, top 40, bottom 54, below 92, parity any, type tetrahedral }, tetrahedral { center 44, above 19, top 43, bottom 56, below 95, 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, 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, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118 }, conformers { { x { { 124044, 10, -4 }, { 10758, 10, -3 }, { 40747, 10, -4 }, { 32087, 10, -4 }, { 177312, 10, -4 }, { 109029, 10, -4 }, { 159991, 10, -4 }, { 159991, 10, -4 }, { 113359, 10, -4 }, { 91709, 10, -4 }, { 104699, 10, -4 }, { 96039, 10, -4 }, { 9826, 10, -3 }, { 11783, 10, -3 }, { 14766, 10, -4 }, { 6106, 10, -4 }, { 177312, 10, -4 }, { 109029, 10, -4 }, { 87379, 10, -4 }, { 78718, 10, -4 }, { 9826, 10, -3 }, { 101367, 10, -4 }, { 88798, 10, -4 }, { 88798, 10, -4 }, { 111152, 10, -4 }, { 14766, 10, -4 }, { 23426, 10, -4 }, { 104096, 10, -4 }, { 14766, 10, -4 }, { 23426, 10, -4 }, { 80138, 10, -4 }, { 80138, 10, -4 }, { 6106, 10, -4 }, { 71478, 10, -4 }, { 71478, 10, -4 }, { 114259, 10, -4 }, { 32087, 10, -4 }, { 159991, 10, -4 }, { 168652, 10, -4 }, { 91709, 10, -4 }, { 159991, 10, -4 }, { 100369, 10, -4 }, { 96039, 10, -4 }, { 96039, 10, -4 }, { 91709, 10, -4 }, { 87379, 10, -4 }, { 168652, 10, -4 }, { 151331, 10, -4 }, { 83048, 10, -4 }, { 100369, 10, -4 }, { 168652, 10, -4 }, { 168652, 10, -4 }, { 151331, 10, -4 }, { 100369, 10, -4 }, { 159991, 10, -4 }, { 104699, 10, -4 }, { 87379, 10, -4 }, { 83048, 10, -4 }, { 100369, 10, -4 }, { 91709, 10, -4 }, { 101161, 10, -4 }, { 95229, 10, -4 }, { 109226, 10, -4 }, { 12646, 10, -4 }, { 866, 10, -3 }, { 25547, 10, -4 }, { 29532, 10, -4 }, { 110296, 10, -4 }, { 16887, 10, -4 }, { 20872, 10, -4 }, { 100186, 10, -4 }, { 23426, 10, -4 }, { 80138, 10, -4 }, { 80138, 10, -4 }, { 3985, 10, -4 }, { 0, 10, 0 }, { 66108, 10, -4 }, { 66108, 10, -4 }, { 123897, 10, -4 }, { 115904, 10, -4 }, { 9397, 10, -4 }, { 14766, 10, -4 }, { 736, 10, -4 }, { 11475, 10, -4 }, { 12597, 10, -3 }, { 46116, 10, -4 }, { 157871, 10, -4 }, { 153885, 10, -4 }, { 174021, 10, -4 }, { 89588, 10, -4 }, { 85603, 10, -4 }, { 105738, 10, -4 }, { 98159, 10, -4 }, { 102145, 10, -4 }, { 96039, 10, -4 }, { 85258, 10, -4 }, { 81273, 10, -4 }, { 174021, 10, -4 }, { 145962, 10, -4 }, { 77679, 10, -4 }, { 105738, 10, -4 }, { 182681, 10, -4 }, { 177312, 10, -4 }, { 174021, 10, -4 }, { 145962, 10, -4 }, { 114399, 10, -4 }, { 109029, 10, -4 }, { 82009, 10, -4 }, { 87379, 10, -4 }, { 77679, 10, -4 }, { 105738, 10, -4 }, { 91709, 10, -4 }, { 177312, 10, -4 }, { 78718, 10, -4 }, { 73349, 10, -4 }, { 109029, 10, -4 }, { 154622, 10, -4 }, { 118729, 10, -4 } }, y { { 118574, 10, -4 }, { 123955, 10, -4 }, { 11748, 10, -3 }, { 13248, 10, -3 }, { 13188, 10, -3 }, { 200659, 10, -4 }, { 7188, 10, -3 }, { 13188, 10, -3 }, { 362, 10, -2 }, { 200659, 10, -4 }, { 512, 10, -2 }, { 62, 10, -2 }, { 79345, 10, -4 }, { 99564, 10, -4 }, { 12248, 10, -3 }, { 7748, 10, -3 }, { 11188, 10, -3 }, { 180659, 10, -4 }, { 412, 10, -2 }, { 62, 10, -2 }, { 95439, 10, -4 }, { 104944, 10, -4 }, { 92392, 10, -4 }, { 82392, 10, -4 }, { 107007, 10, -4 }, { 10248, 10, -3 }, { 10748, 10, -3 }, { 87392, 10, -4 }, { 9248, 10, -3 }, { 11748, 10, -3 }, { 97392, 10, -4 }, { 77392, 10, -4 }, { 8748, 10, -3 }, { 92392, 10, -4 }, { 82392, 10, -4 }, { 116512, 10, -4 }, { 12248, 10, -3 }, { 11188, 10, -3 }, { 11688, 10, -3 }, { 180659, 10, -4 }, { 10188, 10, -3 }, { 185659, 10, -4 }, { 262, 10, -2 }, { 362, 10, -2 }, { 170659, 10, -4 }, { 212, 10, -2 }, { 9688, 10, -3 }, { 9688, 10, -3 }, { 165659, 10, -4 }, { 165659, 10, -4 }, { 12688, 10, -3 }, { 8688, 10, -3 }, { 8688, 10, -3 }, { 195659, 10, -4 }, { 8188, 10, -3 }, { 412, 10, -2 }, { 112, 10, -2 }, { 155659, 10, -4 }, { 155659, 10, -4 }, { 150659, 10, -4 }, { 111141, 10, -4 }, { 105818, 10, -4 }, { 101113, 10, -4 }, { 108306, 10, -4 }, { 101403, 10, -4 }, { 101654, 10, -4 }, { 108556, 10, -4 }, { 87392, 10, -4 }, { 86654, 10, -4 }, { 93556, 10, -4 }, { 73451, 10, -4 }, { 12368, 10, -3 }, { 103592, 10, -4 }, { 71192, 10, -4 }, { 93306, 10, -4 }, { 86403, 10, -4 }, { 95492, 10, -4 }, { 79292, 10, -4 }, { 100842, 10, -4 }, { 9367, 10, -3 }, { 11938, 10, -3 }, { 12868, 10, -3 }, { 7438, 10, -3 }, { 7438, 10, -3 }, { 124467, 10, -4 }, { 12058, 10, -3 }, { 117706, 10, -4 }, { 110803, 10, -4 }, { 11998, 10, -3 }, { 186485, 10, -4 }, { 179583, 10, -4 }, { 188759, 10, -4 }, { 20374, 10, -4 }, { 27277, 10, -4 }, { 424, 10, -2 }, { 27026, 10, -4 }, { 20123, 10, -4 }, { 9998, 10, -3 }, { 9998, 10, -3 }, { 168759, 10, -4 }, { 168759, 10, -4 }, { 11498, 10, -3 }, { 10568, 10, -3 }, { 8378, 10, -3 }, { 8378, 10, -3 }, { 183759, 10, -4 }, { 174459, 10, -4 }, { 381, 10, -2 }, { 474, 10, -2 }, { 152559, 10, -4 }, { 152559, 10, -4 }, { 144459, 10, -4 }, { 13808, 10, -3 }, { 0, 10, 0 }, { 93, 10, -2 }, { 206859, 10, -4 }, { 6878, 10, -3 }, { 393, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 21, 21, 23, 23, 24, 25, 30, 31, 32, 34, 39, 41, 41, 42, 44, 45, 45, 47, 48, 49, 50, 52, 53, 58, 59 }, aid2 { 24, 28, 23, 28, 24, 31, 32, 14, 15, 34, 35, 35, 17, 47, 48, 18, 19, 49, 50, 52, 53, 58, 59, 55, 55, 60, 60 } } } } } }, 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 { 825, 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 18 }, { 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 '00000371F07FFC000000000000000000000000000001600000003060 C000000000005801F400001E00100800000C2CC19E043CCEF2C99200A80335F75C008280203122 2008D9A1BE6C980A26F2C2919384700864D011C8D8079CDFF28EA0000000000200004000000000 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 "2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-phenyl-propanoic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxo-pentanoic 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 "2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-phenylpropanoic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic 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 "2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-phenylpropanoic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic 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 "2-amino-3-(4-hydroxyphenyl)propanoic acid;2-amino-3-(1H-indol-3-yl)propanoic acid;2-amino-3-phenylpropanoic acid;2,6-diaminohexanoic acid;2,5-diamino-5-oxopentanoic 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 "2-azanyl-3-(4-hydroxyphenyl)propanoic acid;2-azanyl-3-(1H-indol-3-yl)propanoic acid;2-azanyl-3-phenyl-propanoic acid;2,6-bis(azanyl)hexanoic acid;2,5-bis(azanyl)-5-oxidanylidene-pentanoic 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 "2-amino-3-(4-hydroxyphenyl)propionic acid;2-amino-3-(1H-indol-3-yl)propionic acid;2-amino-3-phenyl-propionic acid;2,6-diaminohexanoic acid;2,5-diamino-5-keto-valeric 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.C9H11NO2.C6H14N2O2.C5H10N2O3/ 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;10-8 (9(11)12)6-7-4-2-1-3-5-7;7-4-2-1-3-5(8)6(9)10;6-3(5(9)10)1-2-4(7)8/h1-4,6,9,13 H,5,12H2,(H,14,15);1-4,8,11H,5,10H2,(H,12,13);1-5,8H,6,10H2,(H,11,12);5H,1-4,7 -8H2,(H,9,10);3H,1-2,6H2,(H2,7,8)(H,9,10)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KYKIZKKEAZMFMW-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 "842.41741932" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C40H58N8O12" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "842.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)CC(C(=O)O)N.C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N. C1=CC(=CC=C1CC(C(=O)O)N)O.C(CCN)CC(C(=O)O)N.C(CC(=O)N)C(C(=O)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 "C1=CC=C(C=C1)CC(C(=O)O)N.C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N. C1=CC(=CC=C1CC(C(=O)O)N)O.C(CCN)CC(C(=O)O)N.C(CC(=O)N)C(C(=O)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 { 422, 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 "842.41741932" } }, count { heavy-atom 60, atom-chiral 5, atom-chiral-def 0, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 5, tautomers -1 } } }