70679309 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 35 17 11 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 1 9 -1 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 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 1 1 7 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 2 1 1 1 15 13 16 17 34 3 1 16 4 20 15 35 2 1 17 6 18 15 36 2 1 19 4 18 5 22 2 1 20 7 21 16 39 2 1 21 8 23 20 40 2 1 1 5 255 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 2 3.732 5.8084 7.0397 5.855 9.2726 7.4521 9.8428 6.4763 5.1871 9.2215 10.2231 9.685 5.5443 8.7345 7.9902 8.5283 7.5778 6.8335 8.1964 8.8643 6.1656 8.5536 10.4293 5.5443 4.5981 6.1279 11.3798 4.5981 3.732 3.732 2.866 2.866 8.8624 8.7982 9.1176 7.8698 7.0899 7.6071 9.0569 9.8129 9.1447 8.0067 8.171 7.58 10.2568 6.7479 11.1872 11.9692 11.5725 5.7369 9.0288 3.732 2.3291 0.467 1.467 3.8676 0.45 1.2223 2.4535 -1.507 -1.3773 3.1233 1.9666 -3.2783 2.1429 0.4965 -1.3377 0.8072 0.1393 1.7857 2.0963 1.4285 -0.8392 -1.5835 2.1728 -2.534 1.1644 0.2718 -0.033 -0.533 0.8537 -1.033 0.467 -1.533 -0.033 -1.033 0.2005 -0.1247 1.5931 2.6433 2.4789 -0.6466 -0.9942 -0.1102 3.0602 -2.242 -3.0219 -2.1137 -1.8387 -0.533 0.2644 0.6611 1.443 -1.927 -3.8676 -2.153 -1.343 8 8 3 5 6 6 6 5 8 8 8 8 8 8 8 8 14 14 15 16 17 19 20 21 25 25 26 26 29 30 31 32 27 29 13 35 6 5 7 8 26 27 29 30 31 32 33 33 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 712 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3C2004100000000000000000000000016000000034400000000000005801F000001E0250080001AC3EE19E263ECEF2C99600A80335F75C0682882031662408D9A17F6EB81F36F2C5B29FA77828E7D619DFEA17FAF9AF9E00002010020300020000402004060004000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(2S,4S,6R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(2S,4S,6R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]-2-oxanecarboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(2<I>S</I>,4<I>S</I>,6<I>R</I>)-5-acetamido-2-[(5-bromo-4-chloro-1<I>H</I>-indol-3-yl)oxy]-4-hydroxy-6-[(1<I>S</I>,2<I>S</I>)-1,2,3-trihydroxypropyl]oxane-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(2S,4S,6R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(2S,4S,6R)-5-acetamido-2-[(5-bromanyl-4-chloranyl-1H-indol-3-yl)oxy]-4-oxidanyl-6-[(1S,2S)-1,2,3-tris(oxidanyl)propyl]oxane-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(2S,4S,6R)-5-acetamido-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-4-hydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]tetrahydropyran-2-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 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 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MNWWXEDVLXNFDD-YMKIFIKMSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 558.00166 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H21BrClN2NaO9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 559.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)NC1C(CC(OC1C(C(CO)O)O)(C(=O)[O-])OC2=CNC3=C2C(=C(C=C3)Br)Cl)O.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 184 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 558.00166 33 6 5 1 0 0 0 0 2 -1