59958493 -OEChem-03282405442D 58 61 0 1 0 0 0 0 0999 V2000 8.1719 1.3901 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0848 5.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7796 4.7409 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -4.7048 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3672 2.7839 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.6660 -2.7048 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.8000 -3.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -1.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8000 -4.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -3.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -4.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -1.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -2.6701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9061 -4.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5321 -0.2048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -5.7048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -4.2256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2641 1.7952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 0.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3390 2.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8390 2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3981 1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6229 3.4518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8390 3.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8390 2.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8390 3.8592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3390 2.9931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8291 4.4303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 -2.3948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 -1.1222 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 -1.8125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -2.8948 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -4.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0690 -1.5148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -2.0502 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9132 -5.3594 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -5.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 -6.3248 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 -5.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -2.8719 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4643 -4.5377 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0555 0.4029 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4540 -0.2874 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9350 -0.0148 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8612 1.6052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0476 3.6830 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2952 2.9254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 1.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6660 1.9152 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 1.2952 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5290 4.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1490 1.5902 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1490 4.3961 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9590 2.9931 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2126 5.7048 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 23 1 0 0 0 0 2 31 1 0 0 0 0 2 58 1 0 0 0 0 3 31 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 20 2 0 0 0 0 5 22 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 2 0 0 0 0 10 11 2 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 37 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 19 26 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 24 48 1 0 0 0 0 25 31 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M CHG 1 5 1 M END > 59958493 > 1 > 718 > 4 > 1 > 7 > AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFiB9AAAHgQACAAADQjB3gQyybMMEgisAyT2TACD8KBhCjhI2Dy4ZJgKIKLgkbGEIAhggAD4yAcQgMAOgAAAAAACAQAAAAAAAAQCAAAAAAAAAA== > 2-[2-[(1E,3E)-3-ethyl-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid > 2-[2-[(1E,3E)-3-ethyl-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid > 2-[2-[(1E,3E)-3-ethyl-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid > 2-[2-[(1E,3E)-3-ethyl-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid > 2-[2-[(1E,3E)-3-ethyl-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]ethanoic acid > 2-[2-[(1E,3E)-3-ethyl-5-(1-methyl-4H-quinolin-4-yl)penta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid > InChI=1S/C26H26N2O2S/c1-3-19(12-14-20-16-17-27(2)22-9-5-4-8-21(20)22)13-15-25-28(18-26(29)30)23-10-6-7-11-24(23)31-25/h4-13,15-17,20H,3,14,18H2,1-2H3/p+1/b15-13+,19-12+ > ILNSPLWGANQRMF-BCIHEGPSSA-O > 6.9 > 431.17932428 > C26H27N2O2S+ > 431.6 > CCC(=CCC1C=CN(C2=CC=CC=C12)C)C=CC3=[N+](C4=CC=CC=C4S3)CC(=O)O > CC/C(=C\CC1C=CN(C2=CC=CC=C12)C)/C=C/C3=[N+](C4=CC=CC=C4S3)CC(=O)O > 72.7 > 431.17932428 > 1 > 31 > 0 > 1 > 2 > 0 > 0 > 1 > -1 > 1 5 255 > 1 20 8 1 23 8 13 17 8 14 18 8 17 18 8 22 23 8 22 27 8 23 28 8 27 29 8 28 30 8 29 30 8 5 20 8 5 22 8 6 8 3 7 13 8 7 9 8 9 14 8 $$$$