71562642 -OEChem-05082412442D 88 91 0 1 0 0 0 0 0999 V2000 12.3923 0.7500 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -8.2500 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -10.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 10.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 10.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -9.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -2.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 -3.2500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 -1.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -3.7500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -9.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 7.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.6300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -0.1674 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -0.8577 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -5.3326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -4.6423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -2.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -6.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 0.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -6.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -8.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.1300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -7.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 1.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -10.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 5.8326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 5.1423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 6.9400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 8.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 8.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -10.7131 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -11.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3100 -11.7869 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8783 11.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 11.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6383 11.2500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 44 1 0 0 0 0 2 46 1 0 0 0 0 3 35 1 0 0 0 0 19 4 1 6 0 0 0 4 62 1 0 0 0 0 20 5 1 6 0 0 0 5 63 1 0 0 0 0 21 6 1 1 0 0 0 6 64 1 0 0 0 0 22 7 1 1 0 0 0 7 65 1 0 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 9 24 1 0 0 0 0 9 26 1 0 0 0 0 10 32 1 0 0 0 0 10 41 1 0 0 0 0 11 39 2 0 0 0 0 12 45 1 0 0 0 0 12 51 1 0 0 0 0 13 45 2 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 52 2 0 0 0 0 16 33 1 0 0 0 0 16 39 1 0 0 0 0 16 71 1 0 0 0 0 17 37 2 0 0 0 0 17 43 1 0 0 0 0 18 46 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 28 1 0 0 0 0 25 29 2 0 0 0 0 26 27 1 0 0 0 0 26 30 2 0 0 0 0 27 31 2 0 0 0 0 27 66 1 0 0 0 0 28 32 2 0 0 0 0 28 67 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 30 68 1 0 0 0 0 31 36 1 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 33 34 2 0 0 0 0 34 69 1 0 0 0 0 35 36 2 0 0 0 0 36 70 1 0 0 0 0 37 38 1 0 0 0 0 38 40 2 0 0 0 0 38 72 1 0 0 0 0 39 44 1 0 0 0 0 40 42 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 42 43 2 0 0 0 0 42 45 1 0 0 0 0 43 77 1 0 0 0 0 44 78 1 0 0 0 0 44 79 1 0 0 0 0 46 47 1 0 0 0 0 47 48 2 0 0 0 0 47 80 1 0 0 0 0 48 49 1 0 0 0 0 48 81 1 0 0 0 0 49 50 2 0 0 0 0 49 52 1 0 0 0 0 50 82 1 0 0 0 0 51 83 1 0 0 0 0 51 84 1 0 0 0 0 51 85 1 0 0 0 0 53 86 1 0 0 0 0 53 87 1 0 0 0 0 53 88 1 0 0 0 0 M END > 71562642 > 1 > 1170 > 16 > 5 > 19 > AAADcfB/PQBEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHwYQCAAADB7l3i6+z5LIFgioAzX3XACC2CB1L3AI2Dk/b9gPN/vlt5uHeajn1BX76cf4+f+eAGABCAIAGAAAwAIQBAAwAAAAAAAAAA== > methyl 6-[3-[(2R,3R,4R,5R)-6-[2-chloro-5-methoxy-4-[[2-[(5-methoxycarbonyl-2-pyridyl)sulfanyl]acetyl]amino]phenoxy]-2,3,4,5-tetrahydroxy-hexoxy]-5-fluoro-phenyl]pyridine-3-carboxylate > 6-[3-[(2R,3R,4R,5R)-6-[2-chloro-5-methoxy-4-[[2-[(5-methoxycarbonyl-2-pyridinyl)thio]-1-oxoethyl]amino]phenoxy]-2,3,4,5-tetrahydroxyhexoxy]-5-fluorophenyl]-3-pyridinecarboxylic acid methyl ester > methyl 6-[3-[(2R,3R,4R,5R)-6-[2-chloro-5-methoxy-4-[[2-(5-methoxycarbonylpyridin-2-yl)sulfanylacetyl]amino]phenoxy]-2,3,4,5-tetrahydroxyhexoxy]-5-fluorophenyl]pyridine-3-carboxylate > methyl 6-[3-[(2R,3R,4R,5R)-6-[2-chloro-5-methoxy-4-[[2-(5-methoxycarbonylpyridin-2-yl)sulfanylacetyl]amino]phenoxy]-2,3,4,5-tetrahydroxyhexoxy]-5-fluorophenyl]pyridine-3-carboxylate > methyl 6-[3-[(2R,3R,4R,5R)-6-[2-chloranyl-5-methoxy-4-[2-(5-methoxycarbonylpyridin-2-yl)sulfanylethanoylamino]phenoxy]-2,3,4,5-tetrakis(oxidanyl)hexoxy]-5-fluoranyl-phenyl]pyridine-3-carboxylate > 6-[3-[(2R,3R,4R,5R)-6-[4-[[2-[(5-carbomethoxy-2-pyridyl)thio]acetyl]amino]-2-chloro-5-methoxy-phenoxy]-2,3,4,5-tetrahydroxy-hexoxy]-5-fluoro-phenyl]nicotinic acid methyl ester > InChI=1S/C35H35ClFN3O12S/c1-48-29-12-28(23(36)11-25(29)40-30(43)17-53-31-7-5-19(14-39-31)35(47)50-3)52-16-27(42)33(45)32(44)26(41)15-51-22-9-20(8-21(37)10-22)24-6-4-18(13-38-24)34(46)49-2/h4-14,26-27,32-33,41-42,44-45H,15-17H2,1-3H3,(H,40,43)/t26-,27-,32-,33-/m1/s1 > SOVZMJCAUOPPMB-NCDPTZDWSA-N > 2.8 > 775.1614006 > C35H35ClFN3O12S > 776.2 > COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)OC)Cl)OCC(C(C(C(COC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)OC)F)O)O)O)O > COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)OC)Cl)OC[C@H]([C@H]([C@@H]([C@@H](COC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)OC)F)O)O)O)O > 241 > 775.1614006 > 0 > 53 > 4 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 17 37 8 17 43 8 18 46 8 18 50 8 25 28 8 25 29 8 26 27 8 26 30 8 27 31 8 28 32 8 29 34 8 30 35 8 31 36 8 32 33 8 33 34 8 35 36 8 37 38 8 38 40 8 19 4 6 40 42 8 42 43 8 46 47 8 47 48 8 48 49 8 49 50 8 20 5 6 21 6 5 22 7 5 $$$$