PC-Compounds ::= { { id { id cid 5486829 }, 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 }, element { o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 19, 21, 21, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 24, 26, 31, 51, 31, 32, 52, 32, 11, 19, 35, 18, 20, 38, 20, 47, 48, 23, 49, 50, 12, 14, 16, 17, 14, 15, 18, 22, 20, 21, 19, 25, 23, 33, 34, 24, 27, 28, 36, 37, 26, 40, 31, 39, 26, 29, 41, 30, 42, 32, 43, 44, 30, 45, 46 }, order { double, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 23, above 10, top 17, bottom 31, below 39, 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 }, conformers { { x { { 67837, 10, -4 }, { 50517, 10, -4 }, { 25893, 10, -4 }, { 31274, 10, -4 }, { 111743, 10, -4 }, { 95279, 10, -4 }, { 75884, 10, -4 }, { 85959, 10, -4 }, { 101796, 10, -4 }, { 44904, 10, -4 }, { 67837, 10, -4 }, { 5979, 10, -3 }, { 76497, 10, -4 }, { 67837, 10, -4 }, { 85959, 10, -4 }, { 62837, 10, -4 }, { 50284, 10, -4 }, { 76497, 10, -4 }, { 72837, 10, -4 }, { 91796, 10, -4 }, { 89066, 10, -4 }, { 59177, 10, -4 }, { 42841, 10, -4 }, { 67837, 10, -4 }, { 57837, 10, -4 }, { 59177, 10, -4 }, { 77837, 10, -4 }, { 98851, 10, -4 }, { 62837, 10, -4 }, { 72837, 10, -4 }, { 33336, 10, -4 }, { 101958, 10, -4 }, { 45405, 10, -4 }, { 53205, 10, -4 }, { 81778, 10, -4 }, { 8886, 10, -3 }, { 82928, 10, -4 }, { 87886, 10, -4 }, { 38227, 10, -4 }, { 53807, 10, -4 }, { 51637, 10, -4 }, { 84037, 10, -4 }, { 99057, 10, -4 }, { 104989, 10, -4 }, { 59737, 10, -4 }, { 75937, 10, -4 }, { 104896, 10, -4 }, { 104896, 10, -4 }, { 40289, 10, -4 }, { 50797, 10, -4 }, { 2, 10, 0 }, { 113669, 10, -4 } }, y { { -36309, 10, -4 }, { -26309, 10, -4 }, { 1667, 10, -3 }, { 207, 10, -4 }, { 14873, 10, -4 }, { 20254, 10, -4 }, { 9527, 10, -4 }, { -24357, 10, -4 }, { -16309, 10, -4 }, { 22884, 10, -4 }, { 3691, 10, -4 }, { 9527, 10, -4 }, { -11309, 10, -4 }, { -6309, 10, -4 }, { -8262, 10, -4 }, { 18989, 10, -4 }, { 642, 10, -3 }, { -21309, 10, -4 }, { 18989, 10, -4 }, { -16309, 10, -4 }, { 1243, 10, -4 }, { -11309, 10, -4 }, { 13098, 10, -4 }, { -26309, 10, -4 }, { 27649, 10, -4 }, { -21309, 10, -4 }, { 27649, 10, -4 }, { 3305, 10, -4 }, { 36309, 10, -4 }, { 36309, 10, -4 }, { 9992, 10, -4 }, { 1281, 10, -3 }, { 2595, 10, -4 }, { 951, 10, -4 }, { 7601, 10, -4 }, { 744, 10, -3 }, { 2117, 10, -4 }, { -3025, 10, -3 }, { 17239, 10, -4 }, { -8209, 10, -4 }, { 27649, 10, -4 }, { 27649, 10, -4 }, { -2891, 10, -4 }, { 2432, 10, -4 }, { 41679, 10, -4 }, { 41679, 10, -4 }, { -21679, 10, -4 }, { -1094, 10, -3 }, { 27024, 10, -4 }, { 2481, 10, -3 }, { 14744, 10, -4 }, { 20766, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 11, 12, 13, 13, 15, 16, 16, 19, 23, 25, 27, 29 }, aid2 { 11, 19, 18, 20, 12, 16, 15, 18, 20, 19, 25, 27, 10, 29, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 844, 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 8 }, { 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 6 }, { 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 7 }, { 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 '00000371E07BB800000000000000000000000000000162C000003040 0000000000005801FC00001E00100800000C2CC19E0431F8F2C99200A803A6F26C00828029A702 200899A1B064D88A20FAC095B1846108649002C8C92798D9F39E80000000000200000000000000 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-[2-[2-amino-3-(2-carboxyethyl)-6,7-dioxo-1H-indo l-4-yl]-1H-indol-3-yl]propanoic 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-[2-[2-amino-3-(2-carboxyethyl)-6,7-dioxo-1H-indo l-4-yl]-1H-indol-3-yl]propanoic 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-[2-[2-amino-3-(2-carboxyethyl)-6,7-dioxo-1H-indol-4-yl]-1H-indol-3-yl]propanoic 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-[2-[2-amino-3-(2-carboxyethyl)-6,7-dioxo-1H-indo l-4-yl]-1H-indol-3-yl]propanoic 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-[2-[2-azanyl-3-(3-hydroxy-3-oxopropyl)-6,7-bis( oxidanylidene)-1H-indol-4-yl]-1H-indol-3-yl]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 "2-amino-3-[2-[2-amino-3-(2-carboxyethyl)-6,7-diketo-1H-ind ol-4-yl]-1H-indol-3-yl]propionic 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/C22H20N4O6/c23-13(22(31)32)7-11-9-3-1-2-4-14(9)25 -18(11)12-8-15(27)20(30)19-17(12)10(21(24)26-19)5-6-16(28)29/h1-4,8,13,25-26H, 5-7,23-24H2,(H,28,29)(H,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XUQUDEQWGUKCGE-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 { -2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "436.13828437" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20N4O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "436.4" }, { 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=C2C(=C1)C(=C(N2)C3=CC(=O)C(=O)C4=C3C(=C(N4)N)CCC(=O) O)CC(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=C2C(=C1)C(=C(N2)C3=CC(=O)C(=O)C4=C3C(=C(N4)N)CCC(=O) O)CC(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 { 192, 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 "436.13828437" } }, count { heavy-atom 32, 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 } } }