168900 -OEChem-05231316292D 70 70 0 0 0 0 0 0 0999 V2000 8.8070 3.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.1800 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.5369 8.1800 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 11.7400 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 5.6200 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 7.0749 3.6200 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 6.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3070 6.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3070 4.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 5.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 7.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3070 4.7540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3070 6.4860 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 4.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 7.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 8.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 9.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 2.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2089 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 1.1200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 2.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 0.6200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 6.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 6.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.1800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 7.6800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8850 5.5374 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2836 6.2277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8896 6.6981 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1993 7.0966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7244 4.5419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4146 4.1434 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7289 5.7026 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3304 5.0123 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3070 4.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9270 4.7540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3070 5.3740 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3070 7.1060 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6870 6.4860 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3070 5.8660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0759 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 7.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5380 3.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0759 8.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 8.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 9.7400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4779 0.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 3.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0329 2.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1170 2.0831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3439 2.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4970 3.1569 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0749 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 6.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8059 4.8700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.0600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4779 12.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 12.0500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 34 1 0 0 0 0 3 34 2 0 0 0 0 4 69 1 0 0 0 0 4 70 1 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 5 10 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 6 51 1 0 0 0 0 7 11 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 14 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 15 18 1 0 0 0 0 15 49 1 0 0 0 0 16 19 2 0 0 0 0 16 50 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 24 2 0 0 0 0 22 26 1 0 0 0 0 23 27 2 0 0 0 0 23 55 1 0 0 0 0 24 27 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 29 64 1 0 0 0 0 30 32 2 0 0 0 0 30 65 1 0 0 0 0 31 33 2 0 0 0 0 31 66 1 0 0 0 0 32 33 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 M CHG 2 2 -1 5 1 M END > 168900 > 1 > 473 > 4 > 2 > 7 > AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQCAAADAjBmAQyyIPAAACIAiXSWACCAAAlAAAIiAGITMgIZjLAlbGUMQhk1AHIyYeYyGCOAAACAAACAAAAAAQAAAQAAAAAAAAAAA== > benzyl-[2-(2,6-dimethylanilino)-2-oxo-ethyl]-diethyl-ammonium;benzoate;hydrate > [2-(2,6-dimethylanilino)-2-oxoethyl]-diethyl-(phenylmethyl)ammonium;benzoate;hydrate > benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium;benzoate;hydrate > [2-[(2,6-dimethylphenyl)amino]-2-oxidanylidene-ethyl]-diethyl-(phenylmethyl)azanium;benzoate;hydrate > benzyl-[2-(2,6-dimethylanilino)-2-keto-ethyl]-diethyl-ammonium;benzoate;hydrate > InChI=1S/C21H28N2O.C7H6O2.H2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4;8-7(9)6-4-2-1-3-5-6;/h7-14H,5-6,15-16H2,1-4H3;1-5H,(H,8,9);1H2 > YYMVPVZYUYQSJE-UHFFFAOYSA-N > 464.267508 > C28H36N2O4 > 464.59644 > CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-].O > CC[N+](CC)(CC1=CC=CC=C1)CC(=O)NC2=C(C=CC=C2C)C.C1=CC=C(C=C1)C(=O)[O-].O > 70.2 > 464.267508 > 0 > 34 > 0 > 0 > 0 > 0 > 0 > 3 > 3 > 1 5 255 > 11 15 8 11 16 8 15 18 8 16 19 8 17 21 8 17 22 8 18 20 8 19 20 8 21 23 8 22 24 8 23 27 8 24 27 8 28 29 8 28 30 8 29 31 8 30 32 8 31 33 8 32 33 8 $$$$