71562206 -OEChem-04252408472D 83 86 0 1 0 0 0 0 0999 V2000 12.3923 0.8450 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 5.8450 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -8.1550 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -3.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -1.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -3.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -0.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 2.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 3.8450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -10.6550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.1550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 10.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 10.3450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -5.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 3.8450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -7.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 7.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -3.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9282 -2.1550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -3.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7942 -1.6550 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0622 -4.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -6.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 0.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -6.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -6.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3301 -7.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -7.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 1.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -8.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -8.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 2.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4641 -9.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -9.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -8.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -9.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 4.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 2.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 5.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -9.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 6.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 7.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 8.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 8.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5263 8.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3923 9.8450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4651 -2.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9282 -1.5350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0622 -3.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -2.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2742 -5.2376 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6728 -4.5473 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5822 -0.0724 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1836 -0.7627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -4.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7942 -4.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 -1.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6592 -3.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6603 -2.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7932 -6.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5991 -6.3450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2573 1.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1962 -8.7750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0632 2.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0010 -9.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1233 4.1550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -10.2750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1951 -7.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 2.8819 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5252 2.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3722 1.8081 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3142 5.9276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9157 5.2373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 -10.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 7.0350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7953 8.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9893 8.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2583 10.9650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 44 1 0 0 0 0 2 46 1 0 0 0 0 3 31 1 0 0 0 0 19 4 1 6 0 0 0 4 61 1 0 0 0 0 20 5 1 6 0 0 0 5 62 1 0 0 0 0 21 6 1 1 0 0 0 6 63 1 0 0 0 0 22 7 1 1 0 0 0 7 64 1 0 0 0 0 8 24 1 0 0 0 0 8 26 1 0 0 0 0 9 34 1 0 0 0 0 9 43 1 0 0 0 0 10 42 2 0 0 0 0 11 45 1 0 0 0 0 11 79 1 0 0 0 0 12 45 2 0 0 0 0 13 51 1 0 0 0 0 13 83 1 0 0 0 0 14 51 2 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 15 60 1 0 0 0 0 16 36 1 0 0 0 0 16 42 1 0 0 0 0 16 71 1 0 0 0 0 17 35 2 0 0 0 0 17 40 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 52 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 54 1 0 0 0 0 22 24 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 30 1 0 0 0 0 26 32 2 0 0 0 0 27 29 2 0 0 0 0 27 65 1 0 0 0 0 28 31 1 0 0 0 0 28 66 1 0 0 0 0 29 33 1 0 0 0 0 29 35 1 0 0 0 0 30 34 2 0 0 0 0 30 67 1 0 0 0 0 31 33 2 0 0 0 0 32 37 1 0 0 0 0 33 68 1 0 0 0 0 34 36 1 0 0 0 0 35 38 1 0 0 0 0 36 37 2 0 0 0 0 37 69 1 0 0 0 0 38 39 2 0 0 0 0 38 70 1 0 0 0 0 39 41 1 0 0 0 0 39 72 1 0 0 0 0 40 41 2 0 0 0 0 40 73 1 0 0 0 0 41 45 1 0 0 0 0 42 44 1 0 0 0 0 43 74 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 44 77 1 0 0 0 0 44 78 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 51 1 0 0 0 0 50 82 1 0 0 0 0 M END > 71562206 > 1 > 1140 > 16 > 8 > 17 > AAADcfB/vQBEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAAAB9AAAHwYQCAAADB7l3i6+z5LIFgioAzX3XACC2CB1L3AI2Lk/b9gPN/vlt5uHeajn1BX7+cf4+e+eAGAASAIAGAAAwACQBAAwAAAAAAAAAA== > 6-[3-[[(2R,3R,4R,5R)-6-[4-[[2-[(5-carboxy-2-pyridyl)sulfanyl]acetyl]amino]-2-chloro-5-methoxy-phenoxy]-2,3,4,5-tetrahydroxy-hexyl]amino]-5-fluoro-phenyl]pyridine-3-carboxylic acid > 6-[3-[[(2R,3R,4R,5R)-6-[4-[[2-[(5-carboxy-2-pyridinyl)thio]-1-oxoethyl]amino]-2-chloro-5-methoxyphenoxy]-2,3,4,5-tetrahydroxyhexyl]amino]-5-fluorophenyl]-3-pyridinecarboxylic acid > 6-[3-[[(2R,3R,4R,5R)-6-[4-[[2-(5-carboxypyridin-2-yl)sulfanylacetyl]amino]-2-chloro-5-methoxyphenoxy]-2,3,4,5-tetrahydroxyhexyl]amino]-5-fluorophenyl]pyridine-3-carboxylic acid > 6-[3-[[(2R,3R,4R,5R)-6-[4-[[2-(5-carboxypyridin-2-yl)sulfanylacetyl]amino]-2-chloro-5-methoxyphenoxy]-2,3,4,5-tetrahydroxyhexyl]amino]-5-fluorophenyl]pyridine-3-carboxylic acid > 6-[3-[[(2R,3R,4R,5R)-6-[4-[2-(5-carboxypyridin-2-yl)sulfanylethanoylamino]-2-chloranyl-5-methoxy-phenoxy]-2,3,4,5-tetrakis(oxidanyl)hexyl]amino]-5-fluoranyl-phenyl]pyridine-3-carboxylic acid > 6-[3-[[(2R,3R,4R,5R)-6-[4-[[2-[(5-carboxy-2-pyridyl)thio]acetyl]amino]-2-chloro-5-methoxy-phenoxy]-2,3,4,5-tetrahydroxy-hexyl]amino]-5-fluoro-phenyl]nicotinic acid > InChI=1S/C33H32ClFN4O11S/c1-49-27-10-26(21(34)9-23(27)39-28(42)15-51-29-5-3-17(12-38-29)33(47)48)50-14-25(41)31(44)30(43)24(40)13-36-20-7-18(6-19(35)8-20)22-4-2-16(11-37-22)32(45)46/h2-12,24-25,30-31,36,40-41,43-44H,13-15H2,1H3,(H,39,42)(H,45,46)(H,47,48)/t24-,25-,30-,31-/m1/s1 > QNMQFPGTWVIRIM-KWINWIPXSA-N > 2.7 > 746.1460849 > C33H32ClFN4O11S > 747.1 > COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)O)Cl)OCC(C(C(C(CNC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)O)F)O)O)O)O > COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)O)Cl)OC[C@H]([C@H]([C@@H]([C@@H](CNC3=CC(=CC(=C3)C4=NC=C(C=C4)C(=O)O)F)O)O)O)O > 266 > 746.1460849 > 0 > 51 > 4 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 17 35 8 17 40 8 18 46 8 18 50 8 25 27 8 25 28 8 26 30 8 26 32 8 27 29 8 28 31 8 29 33 8 30 34 8 31 33 8 32 37 8 34 36 8 35 38 8 36 37 8 38 39 8 39 41 8 19 4 6 40 41 8 46 47 8 47 48 8 48 49 8 49 50 8 20 5 6 21 6 5 22 7 5 $$$$