9576738 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 16 16 8 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 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 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 13 13 13 14 15 15 15 16 16 17 17 18 18 19 20 20 21 22 22 22 23 23 24 24 25 26 27 28 28 29 29 30 31 31 31 19 21 9 10 11 12 18 19 15 39 16 40 17 41 20 44 27 31 14 53 25 26 46 21 16 17 32 18 33 19 34 20 35 36 37 38 22 23 42 43 24 26 25 27 28 45 29 30 47 30 48 49 50 51 52 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 1 1 1 1 15 4 16 17 32 1 1 16 5 15 18 33 1 1 17 6 19 15 34 2 1 18 3 16 20 35 1 1 19 1 17 3 36 2 1 14 -1 9 21 22 1 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 6.8671 4.269 5.135 5.135 3.403 6.8671 2.5369 9.827 5.135 4.769 3.403 3.769 7.2331 6.001 5.135 4.269 6.001 4.269 6.001 3.403 6.8671 7.7331 7.7331 8.5378 8.2272 6.9284 9.5163 8.895 10.1842 9.8735 10.8055 4.5981 4.269 6.001 4.269 6.001 3.8015 3.0044 4.5981 2.866 7.404 7.9451 8.3437 2 6.339 6.8669 8.7024 10.7908 10.2876 10.6776 11.4122 10.9333 4.459 -0.7342 0.7658 -0.7342 -3.7342 -2.7342 -2.7342 -1.2342 1.1926 0.2658 1.6318 1.2658 -0.1002 3.2956 0.7658 -2.7342 -2.2342 -2.2342 -1.2342 -1.2342 -0.7342 0.2658 0.7658 1.7658 2.3494 3.2999 2.3494 2.1432 4.0442 2.8875 3.838 0.9864 -3.0442 -2.8542 -2.8542 -0.6142 -0.6142 -0.2593 -0.2593 -4.0442 -2.4242 -2.4242 0.1832 0.8734 -0.9242 2.1568 3.7959 4.6335 2.7596 4.2995 0.3798 0.8586 1.5931 2.1688 8 8 5 6 6 5 5 8 8 8 8 8 8 8 8 13 13 15 16 17 18 19 23 23 24 24 25 27 28 29 25 26 4 5 6 20 1 24 26 25 27 28 29 30 30 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 733 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3C0060000000000000000000000000016000000034400000000000005801F000001E04140800000C1CE5DE06BEC6F2D99688A0033467443082882031223008D9A03E6C980D36E2E4B19B86702867D019EBE807F0F0E70E80000002000A00000000000400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl] (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxy-ethanimidothioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1<I>Z</I>)-2-(4-methoxy-1<I>H</I>-indol-3-yl)-<I>N</I>-sulfooxyethanimidothioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl] (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxy-ethanimidothioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfoxy-thioacetimidic acid [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IIAGSABLXRZUSE-KYKLFQSUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 478.07158725 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H22N2O10S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 478.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC2=C1C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=CC2=C1C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 225 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 478.07158725 31 5 5 0 1 1 0 0 1 -1