51865777 -OEChem-03282413022D 64 66 0 1 0 0 0 0 0999 V2000 6.8357 -1.4290 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3402 1.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2947 -5.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0267 -6.0168 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5823 3.6716 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 4.7579 2.0536 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2177 -1.4290 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5768 3.7762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5878 3.5671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 4.6662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1646 2.9672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9836 4.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 4.3761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5642 5.0729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9781 4.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3958 5.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3457 1.2446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3848 5.7078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8025 6.4123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7970 6.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 0.3310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5267 -0.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5267 -0.4780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0267 -2.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0267 -3.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1607 -3.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8927 -3.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1607 -4.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8927 -4.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0267 -5.0168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4286 -4.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8927 -6.5168 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6471 3.0550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2124 4.2778 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0305 3.2953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7587 2.9711 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 4.6229 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6278 5.2678 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6786 2.6205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5953 3.4132 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 4.7406 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 4.8777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4984 4.0117 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8164 5.6393 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9978 5.3251 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3121 4.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1413 1.9888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3425 4.2927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7792 5.4339 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0014 5.7726 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4381 6.9139 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0492 7.0832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4249 0.6777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 -0.1149 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8911 0.0236 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6238 -3.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4297 -3.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4297 -4.8268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7386 -3.9799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -4.2068 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1186 -5.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5827 -7.0538 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4297 -6.8268 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2027 -5.9799 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 17 2 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 30 1 0 0 0 0 4 32 1 0 0 0 0 8 5 1 6 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 6 47 1 0 0 0 0 7 22 1 0 0 0 0 7 24 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 18 1 0 0 0 0 15 48 1 0 0 0 0 16 19 2 0 0 0 0 16 49 1 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M CHG 1 5 1 M END > 51865777 > 1 > 557 > 5 > 2 > 11 > AAADcfB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADCzF3gayh5PIFAisAyVyVACC+KBhKjgIiLU+rJgNZrqk9RuUMCpk1hGqqAew0JIOIAABAAAAQABAAAIAAACAAAAAAAAAAA== > [(1R)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-1-phenyl-ethyl]-diethyl-ammonium > [(1R)-2-[[2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-oxoethyl]amino]-1-phenylethyl]-diethylammonium > [(1R)-2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-1-phenylethyl]-diethylazanium > [(1R)-2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-1-phenylethyl]-diethylazanium > [(1R)-2-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanoylamino]-1-phenyl-ethyl]-diethyl-azanium > [(1R)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-1-phenyl-ethyl]-diethyl-ammonium > InChI=1S/C25H31N3O3S/c1-5-28(6-2)21(18-10-8-7-9-11-18)16-26-24(29)15-20-17-32-25(27-20)19-12-13-22(30-3)23(14-19)31-4/h7-14,17,21H,5-6,15-16H2,1-4H3,(H,26,29)/p+1/t21-/m0/s1 > WPXWJHTYQBAARB-NRFANRHFSA-O > 4.1 > 454.21643806 > C25H32N3O3S+ > 454.6 > CC[NH+](CC)C(CNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3 > CC[NH+](CC)[C@@H](CNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3 > 93.1 > 454.21643806 > 1 > 32 > 1 > 0 > 0 > 0 > 0 > 1 > -1 > 1 5 255 > 1 23 8 1 24 8 12 15 8 12 16 8 15 18 8 16 19 8 18 20 8 19 20 8 22 23 8 25 26 8 25 27 8 26 28 8 27 29 8 28 30 8 29 30 8 8 5 6 7 22 8 7 24 8 $$$$