54273315 -OEChem-04242421252D 59 62 0 1 0 0 0 0 0999 V2000 2.0000 2.0198 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.5443 0.2151 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 12.1279 -2.4443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 -1.5783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 0.1538 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 5.5443 1.8245 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.1279 -0.7123 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 12.1279 1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6279 0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1279 1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -0.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 2.7750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 -0.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1279 1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6279 -1.5783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 -0.7123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1279 1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6279 0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 0.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6279 1.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.6279 0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8335 2.9812 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.5198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6279 1.8858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6279 0.1538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1279 1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4379 -0.1753 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2356 1.6304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5453 1.2318 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -1.3323 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7479 -0.7123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 -0.0923 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8344 3.3947 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 2.8624 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 -1.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4379 1.5567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8179 -1.2492 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8179 1.5567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4379 1.5567 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 2.6398 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3179 -0.3832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.6002 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3179 2.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3179 -0.3832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9613 2.3746 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4401 3.1091 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7056 3.5879 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 0.2098 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9379 2.4227 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.9379 -0.3832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.7479 1.0198 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8179 -2.9812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 19 1 0 0 0 0 3 59 1 0 0 0 0 4 19 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 15 2 0 0 0 0 10 24 1 0 0 0 0 11 22 1 0 0 0 0 12 26 2 0 0 0 0 12 27 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 28 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 25 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 17 21 2 0 0 0 0 17 43 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 3 0 0 0 22 46 1 0 0 0 0 23 48 1 0 0 0 0 24 29 2 0 0 0 0 24 47 1 0 0 0 0 25 30 2 0 0 0 0 25 49 1 0 0 0 0 26 31 1 0 0 0 0 26 50 1 0 0 0 0 27 32 2 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 33 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 M CHG 1 6 1 M END > 54273315 > 1 > 663 > 4 > 1 > 8 > AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgYACAAADCrB3iQyybMMEgisAyTyTACD8KBhDzhI2D24ZpgKIKLhk7GEYAhggAD4yAcQgAAOCAIAAAIAAQAQBAAABAACAAAAAAAAAA== > 2-[N-benzyl-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propanoic acid > 2-[4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-(phenylmethyl)anilino]propanoic acid > 2-[N-benzyl-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid > 2-[N-benzyl-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid > 2-[[4-[2-(5-chloranyl-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-(phenylmethyl)amino]propanoic acid > 2-[N-benzyl-4-[2-(5-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propionic acid > InChI=1S/C27H25ClN2O2S/c1-3-29-24-17-22(28)12-15-25(24)33-26(29)16-11-20-9-13-23(14-10-20)30(19(2)27(31)32)18-21-7-5-4-6-8-21/h4-17,19H,3,18H2,1-2H3/p+1 > MGKSXAHPNHOKRZ-UHFFFAOYSA-O > 7.4 > 477.1403519 > C27H26ClN2O2S+ > 478.0 > CC[N+]1=C(SC2=C1C=C(C=C2)Cl)C=CC3=CC=C(C=C3)N(CC4=CC=CC=C4)C(C)C(=O)O > CC[N+]1=C(SC2=C1C=C(C=C2)Cl)C=CC3=CC=C(C=C3)N(CC4=CC=CC=C4)C(C)C(=O)O > 72.7 > 477.1403519 > 1 > 33 > 0 > 1 > 0 > 1 > 0 > 1 > -1 > 1 5 255 > 10 15 8 10 24 8 12 26 8 12 27 8 15 25 8 16 20 8 17 21 8 18 20 8 18 21 8 2 11 8 2 15 8 22 23 1 24 29 8 25 30 8 26 31 8 27 32 8 29 30 8 31 33 8 32 33 8 6 10 8 6 11 8 7 13 3 9 16 8 9 17 8 $$$$