6216380 -OEChem-06201300532D 62 65 0 0 0 0 0 0 0999 V2000 4.6783 0.5363 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 16.2619 3.1956 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16.6279 1.8296 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 14.8959 2.8296 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 -1.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -2.8665 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 3.1956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 2.3296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 -1.1345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.0732 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.7619 0.5976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 -1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 1.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7619 -1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 -0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -2.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7619 -1.1345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.7315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7619 2.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.7685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2619 -0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7619 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2619 -0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2619 1.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2619 1.4636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2619 -0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7619 0.5976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2619 -0.2685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7619 2.3296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2619 -3.7326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 0.1990 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2368 0.9961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 -1.6714 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 1.8621 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7869 1.0650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 -2.5375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 0.2685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5719 0.2685 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3515 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.8885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 0.5415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.0785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3695 0.3421 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6793 -0.0564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9519 2.0005 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4519 1.1345 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9519 -0.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3819 0.5976 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.5719 -0.8054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7249 -3.4226 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9519 -4.2695 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7988 -4.0426 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5719 3.7326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 38 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 23 1 0 0 0 0 5 30 1 0 0 0 0 6 22 1 0 0 0 0 6 39 1 0 0 0 0 7 27 1 0 0 0 0 7 62 1 0 0 0 0 8 27 2 0 0 0 0 9 32 2 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 16 27 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 25 2 0 0 0 0 19 26 2 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 24 2 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 47 1 0 0 0 0 25 28 1 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 28 29 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 33 34 2 0 0 0 0 33 36 1 0 0 0 0 33 38 1 0 0 0 0 34 54 1 0 0 0 0 35 37 1 0 0 0 0 35 56 1 0 0 0 0 36 37 2 0 0 0 0 36 57 1 0 0 0 0 37 58 1 0 0 0 0 39 59 1 0 0 0 0 39 60 1 0 0 0 0 39 61 1 0 0 0 0 M END > 6216380 > 1 > 873 > 10 > 2 > 10 > AAADceB7OYBAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHwQQCAAADAyh3hIyz7LIFgisAyXyXAKD+KBhKjhImD127JgPJrLksZ+HeCrk1BH66AeY0RIOIAABQAAAQQBAAAKAAACCAAAAAAAAAA== > (E)-4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pent-4-enoic acid > (E)-4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]-4-pentenoic acid > (E)-4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]phenyl]pent-4-enoic acid > (E)-4-(1,3-benzothiazol-2-yl)-5-[3-methoxy-4-[2-oxidanylidene-2-[[3-(trifluoromethyl)phenyl]amino]ethoxy]phenyl]pent-4-enoic acid > (E)-4-(1,3-benzothiazol-2-yl)-5-[4-[2-keto-2-[3-(trifluoromethyl)anilino]ethoxy]-3-methoxy-phenyl]pent-4-enoic acid > InChI=1S/C28H23F3N2O5S/c1-37-23-14-17(13-18(10-12-26(35)36)27-33-21-7-2-3-8-24(21)39-27)9-11-22(23)38-16-25(34)32-20-6-4-5-19(15-20)28(29,30)31/h2-9,11,13-15H,10,12,16H2,1H3,(H,32,34)(H,35,36)/b18-13+ > JUMLYFZJIACGKY-QGOAFFKASA-N > 6.4 > 556.127978 > C28H23F3N2O5S > 556.55283 > COC1=C(C=CC(=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC(=C4)C(F)(F)F > COC1=C(C=CC(=C1)/C=C(\CCC(=O)O)/C2=NC3=CC=CC=C3S2)OCC(=O)NC4=CC=CC(=C4)C(F)(F)F > 126 > 556.127978 > 0 > 39 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 1 5 255 > 1 14 8 1 18 8 10 14 8 10 19 8 17 20 8 17 21 8 18 19 8 18 25 8 19 26 8 20 22 8 21 24 8 22 23 8 23 24 8 25 28 8 26 29 8 28 29 8 31 34 8 31 35 8 33 34 8 33 36 8 35 37 8 36 37 8 $$$$