PC-Compounds ::= { { id { id cid 70679309 }, 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 }, element { br, cl, na, o, o, o, o, o, o, o, o, o, n, n, 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 }, charge { { aid 3, value 1 }, { aid 9, value -1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 21, 21, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 30, 31, 31, 32, 33 }, aid2 { 32, 30, 9, 16, 19, 19, 25, 17, 42, 20, 45, 21, 46, 22, 22, 23, 52, 24, 15, 24, 41, 27, 29, 51, 16, 17, 34, 20, 35, 18, 36, 19, 37, 38, 22, 21, 39, 23, 40, 43, 44, 28, 26, 27, 29, 30, 47, 48, 49, 50, 31, 32, 33, 53, 33, 54 }, order { single, single, ionic, single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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, double, double, single, single, single, single, single, single, double, double, single, single, single } }, stereo { tetrahedral { center 15, above 13, top 16, bottom 17, below 34, parity any, type tetrahedral }, tetrahedral { center 16, above 4, top 20, bottom 15, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 6, top 18, bottom 15, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 19, above 4, top 18, bottom 5, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 20, above 7, top 21, bottom 16, below 39, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 8, top 23, bottom 20, below 40, parity counterclockwise, 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 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 58084, 10, -4 }, { 70397, 10, -4 }, { 5855, 10, -3 }, { 92726, 10, -4 }, { 74521, 10, -4 }, { 98428, 10, -4 }, { 64763, 10, -4 }, { 51871, 10, -4 }, { 92215, 10, -4 }, { 102231, 10, -4 }, { 9685, 10, -3 }, { 55443, 10, -4 }, { 87345, 10, -4 }, { 79902, 10, -4 }, { 85283, 10, -4 }, { 75778, 10, -4 }, { 68335, 10, -4 }, { 81964, 10, -4 }, { 88643, 10, -4 }, { 61656, 10, -4 }, { 85536, 10, -4 }, { 104293, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 113798, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 88624, 10, -4 }, { 87982, 10, -4 }, { 91176, 10, -4 }, { 78698, 10, -4 }, { 70899, 10, -4 }, { 76071, 10, -4 }, { 90569, 10, -4 }, { 98129, 10, -4 }, { 91447, 10, -4 }, { 80067, 10, -4 }, { 8171, 10, -3 }, { 758, 10, -2 }, { 102568, 10, -4 }, { 67479, 10, -4 }, { 111872, 10, -4 }, { 119692, 10, -4 }, { 115725, 10, -4 }, { 57369, 10, -4 }, { 90288, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { 467, 10, -3 }, { 1467, 10, -3 }, { 38676, 10, -4 }, { 45, 10, -2 }, { 12223, 10, -4 }, { 24535, 10, -4 }, { -1507, 10, -3 }, { -13773, 10, -4 }, { 31233, 10, -4 }, { 19666, 10, -4 }, { -32783, 10, -4 }, { 21429, 10, -4 }, { 4965, 10, -4 }, { -13377, 10, -4 }, { 8072, 10, -4 }, { 1393, 10, -4 }, { 17857, 10, -4 }, { 20963, 10, -4 }, { 14285, 10, -4 }, { -8392, 10, -4 }, { -15835, 10, -4 }, { 21728, 10, -4 }, { -2534, 10, -3 }, { 11644, 10, -4 }, { 2718, 10, -4 }, { -33, 10, -3 }, { -533, 10, -3 }, { 8537, 10, -4 }, { -1033, 10, -3 }, { 467, 10, -3 }, { -1533, 10, -3 }, { -33, 10, -3 }, { -1033, 10, -3 }, { 2005, 10, -4 }, { -1247, 10, -4 }, { 15931, 10, -4 }, { 26433, 10, -4 }, { 24789, 10, -4 }, { -6466, 10, -4 }, { -9942, 10, -4 }, { -1102, 10, -4 }, { 30602, 10, -4 }, { -2242, 10, -3 }, { -30219, 10, -4 }, { -21137, 10, -4 }, { -18387, 10, -4 }, { -533, 10, -3 }, { 2644, 10, -4 }, { 6611, 10, -4 }, { 1443, 10, -3 }, { -1927, 10, -3 }, { -38676, 10, -4 }, { -2153, 10, -3 }, { -1343, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, wedge-up, wedge-down, wedge-down, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 17, 19, 20, 21, 25, 25, 26, 26, 29, 30, 31, 32 }, aid2 { 27, 29, 13, 35, 6, 5, 7, 8, 26, 27, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 712, 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 9 }, { 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 '00000371E07B3C200410000000000000000000000001600000003440 0000000000005801F000001E0250080001AC3EE19E263ECEF2C99600A80335F75C068288203166 2408D9A17F6EB81F36F2C5B29FA77828E7D619DFEA17FAF9AF9E00002010020300020000402004 060004000000000000'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 "sodium;(2S,4S,6R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indo l-3-yl)oxy]-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carb oxylate" }, { 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 "sodium;(2S,4S,6R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indo l-3-yl)oxy]-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]-2-oxanecarboxylate" }, { 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 "sodium;(2S,4S,6R)-5-acetamido-2-[(5-b romo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-6-[(1S,2S)-1,2 ,3-trihydroxypropyl]oxane-2-carboxylate" }, { 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 "sodium;(2S,4S,6R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indo l-3-yl)oxy]-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate" }, { 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 "sodium;(2S,4S,6R)-5-acetamido-2-[(5-bromanyl-4-chloranyl-1 H-indol-3-yl)oxy]-4-oxidanyl-6-[(1S,2S)-1,2,3-tris(oxidanyl)propyl]oxane-2-car boxylate" }, { 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 "sodium;(2S,4S,6R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indo l-3-yl)oxy]-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carb oxylate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H22BrClN2O9.Na/c1-7(25)23-15-10(26)4-19(18(29) 30,32-17(15)16(28)11(27)6-24)31-12-5-22-9-3-2-8(20)14(21)13(9)12;/h2-3,5,10-11 ,15-17,22,24,26-28H,4,6H2,1H3,(H,23,25)(H,29,30);/q;+1/p-1/t10-,11-,15?,16-,17 +,19+;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MNWWXEDVLXNFDD-YMKIFIKMSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "558.00166" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H21BrClN2NaO9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "559.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)[O-])OC2=CNC3=C2C(=C(C=C 3)Br)Cl)O.[Na+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)NC1[C@H](C[C@@](O[C@H]1[C@H]([C@H](CO)O)O)(C(=O)[O-] )OC2=CNC3=C2C(=C(C=C3)Br)Cl)O.[Na+]" }, { 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 { 184, 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 "558.00166" } }, count { heavy-atom 33, 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 2, tautomers -1 } } }