54601949 -OEChem-04252416552D 56 57 0 0 0 0 0 0 0999 V2000 6.0546 0.0000 0.0000 I 0 5 0 0 0 0 0 0 0 0 0 0 3.2152 5.1575 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.2988 3.3642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2988 6.8283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7988 2.4982 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7988 7.6943 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2988 5.0962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 6.7670 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.7988 4.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7988 5.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2988 5.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7988 5.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 7.7175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7988 4.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7988 5.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7988 4.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7988 5.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2988 5.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7988 5.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 4.2302 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7988 5.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2988 5.0962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8580 8.4618 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2988 3.3642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2988 6.8283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2162 4.0182 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9065 3.6196 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9065 6.5728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2162 6.1743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0728 7.4255 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9084 8.2054 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3814 4.4422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6912 4.8408 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6912 5.3517 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3814 5.7502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 3.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1088 6.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1088 6.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4888 3.6933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4888 6.4992 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.5822 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 4.5593 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.3422 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3195 8.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 8.9233 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3966 8.0477 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.7722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.1523 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6088 2.8272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6088 7.3652 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 13 1 0 0 0 0 2 15 1 0 0 0 0 3 30 1 0 0 0 0 3 55 1 0 0 0 0 4 31 1 0 0 0 0 4 56 1 0 0 0 0 5 30 2 0 0 0 0 6 31 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 17 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 24 2 0 0 0 0 13 21 1 0 0 0 0 14 27 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 26 2 0 0 0 0 16 30 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 31 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 19 23 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 20 25 1 0 0 0 0 21 25 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 28 1 0 0 0 0 24 47 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 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M CHG 2 1 -1 8 1 M END > 54601949 > 1 > 588 > 7 > 2 > 10 > AAADceB7OABAAgAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAjB3gQyybMMEgisAyTyTACD8KBhCjhI2D04ZJgIIKrgkZGEYAhigADoyAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA== > 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propanoic acid;iodide > 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid;iodide > 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid;iodide > 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid;iodide > 3-[[4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-(3-hydroxy-3-oxopropyl)amino]propanoic acid;iodide > 3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propionic acid;iodide > InChI=1S/C23H24N2O4S.HI/c1-2-25-19-5-3-4-6-20(19)30-21(25)12-9-17-7-10-18(11-8-17)24(15-13-22(26)27)16-14-23(28)29;/h3-12H,2,13-16H2,1H3,(H-,26,27,28,29);1H > MQYVTSDCNWFPDQ-UHFFFAOYSA-N > 552.05798 > C23H25IN2O4S > 552.4 > CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(CCC(=O)O)CCC(=O)O.[I-] > CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N(CCC(=O)O)CCC(=O)O.[I-] > 110 > 552.05798 > 0 > 31 > 0 > 0 > 1 > 0 > 0 > 2 > -1 > 1 5 255 > 11 18 8 11 19 8 12 15 8 12 24 8 15 26 8 18 22 8 19 23 8 2 13 8 2 15 8 20 22 8 20 23 8 24 28 8 26 29 8 28 29 8 8 12 8 8 13 8 $$$$