49849276 -OEChem-04242405142D 64 68 0 0 0 0 0 0 0999 V2000 4.0812 6.3687 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.5640 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.8319 3.9609 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.4000 0.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 17.0339 1.7320 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 16.0339 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.5640 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2690 7.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2690 7.5640 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.0698 3.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 4.7592 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6367 5.3548 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.2038 2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.7000 11.0989 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.1350 6.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 5.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6648 5.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6648 5.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 4.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6648 5.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1648 4.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 5.0640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1648 6.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1648 6.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7397 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.5640 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6057 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4718 4.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6057 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3378 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3378 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4718 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9359 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0698 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6679 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9359 1.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8019 2.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8019 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.6679 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5339 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8548 4.1610 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 3.9440 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8548 6.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4748 6.9669 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8469 7.1009 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.8740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2269 6.0270 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4718 4.9860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0688 2.5560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8747 4.1760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4718 1.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2038 1.7460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3989 1.0560 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8019 3.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8019 0.2460 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.2049 2.6760 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2369 11.4089 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1630 10.7889 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3900 11.6358 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0100 10.5619 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 20 1 0 0 0 0 2 7 1 0 0 0 0 2 8 2 0 0 0 0 2 9 2 0 0 0 0 2 16 1 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 4 43 1 0 0 0 0 5 43 1 0 0 0 0 6 43 1 0 0 0 0 10 37 2 0 0 0 0 11 17 1 0 0 0 0 11 20 2 0 0 0 0 12 22 1 0 0 0 0 12 28 2 0 0 0 0 13 33 1 0 0 0 0 13 37 1 0 0 0 0 13 56 1 0 0 0 0 14 61 1 0 0 0 0 14 62 1 0 0 0 0 14 63 1 0 0 0 0 14 64 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 19 2 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 23 2 0 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 19 29 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 27 1 0 0 0 0 23 44 1 0 0 0 0 24 25 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 52 1 0 0 0 0 32 35 2 0 0 0 0 32 53 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 54 1 0 0 0 0 35 55 1 0 0 0 0 36 37 1 0 0 0 0 36 39 2 0 0 0 0 36 40 1 0 0 0 0 38 41 2 0 0 0 0 38 42 1 0 0 0 0 38 43 1 0 0 0 0 39 41 1 0 0 0 0 39 57 1 0 0 0 0 40 42 2 0 0 0 0 40 58 1 0 0 0 0 41 59 1 0 0 0 0 42 60 1 0 0 0 0 M CHG 2 7 -1 14 1 M END > 49849276 > 1 > 1060 > 11 > 2 > 4 > AAADceB7uYBgAAAAAAAAAAAAAAAAAWLAAAAwYMGAAAAAAFgB/gAAHwQQAAAADAiB3hAywbLIEAqsAyVyVHDD8OBlCjhImD0wZNgIILLglZGEIQxglADoyYcYiACOSAAAgCAEAwCQAAEAQAgGAAAAAAAAAA== > ammonium;6-methyl-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate > ammonium;6-methyl-2-[2-[4-[[oxo-[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate > azanium;6-methyl-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate > azanium;6-methyl-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate > azanium;6-methyl-2-[2-[4-[[4-(trifluoromethyl)phenyl]carbonylamino]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate > ammonium;6-methyl-2-[2-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,3-benzothiazol-6-yl]-1,3-benzothiazole-7-sulfonate > InChI=1S/C29H18F3N3O4S3.H3N/c1-15-2-12-22-24(25(15)42(37,38)39)41-28(35-22)18-7-13-21-23(14-18)40-27(34-21)17-5-10-20(11-6-17)33-26(36)16-3-8-19(9-4-16)29(30,31)32;/h2-14H,1H3,(H,33,36)(H,37,38,39);1H3 > RLGSBKZIYCZXED-UHFFFAOYSA-N > 642.06770317 > C29H21F3N4O4S3 > 642.7 > CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)NC(=O)C6=CC=C(C=C6)C(F)(F)F)S(=O)(=O)[O-].[NH4+] > CC1=C(C2=C(C=C1)N=C(S2)C3=CC4=C(C=C3)N=C(S4)C5=CC=C(C=C5)NC(=O)C6=CC=C(C=C6)C(F)(F)F)S(=O)(=O)[O-].[NH4+] > 178 > 642.06770317 > 0 > 43 > 0 > 0 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 1 15 8 1 20 8 11 17 8 11 20 8 12 22 8 12 28 8 15 16 8 15 17 8 16 19 8 17 24 8 18 23 8 18 26 8 19 25 8 21 22 8 21 23 8 22 27 8 24 25 8 26 27 8 3 21 8 3 28 8 30 31 8 30 32 8 31 34 8 32 35 8 33 34 8 33 35 8 36 39 8 36 40 8 38 41 8 38 42 8 39 41 8 40 42 8 $$$$