70575597 -OEChem-04232417452D 68 65 0 1 0 0 0 0 0999 V2000 7.9409 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9720 11.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2400 11.0500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 3.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 5.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 2.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 8.7525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 7.2525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.9720 9.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 2.7525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 8.2525 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6730 1.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.4050 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8070 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2400 9.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1060 9.5500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2400 8.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3740 7.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1060 7.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1060 10.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3740 6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1060 6.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2400 6.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.7525 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2690 4.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 4.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 8.7525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 8.2525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0950 0.7731 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9420 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7150 1.8469 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1590 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5390 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9190 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1360 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2099 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0279 9.6326 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6294 8.9423 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1060 8.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8370 7.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6429 7.8600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5090 9.3600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9720 8.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8370 6.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6429 6.2400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2400 5.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6675 4.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8705 4.7275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9720 11.6700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 4.0625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.9425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5335 9.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7365 9.2275 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 8.5625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0010 7.6325 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 8.4425 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 52 1 0 0 0 0 2 19 2 0 0 0 0 3 25 1 0 0 0 0 3 59 1 0 0 0 0 4 25 2 0 0 0 0 5 31 1 0 0 0 0 5 62 1 0 0 0 0 6 32 1 0 0 0 0 6 63 1 0 0 0 0 7 31 2 0 0 0 0 8 32 2 0 0 0 0 9 34 1 0 0 0 0 9 68 1 0 0 0 0 10 34 2 0 0 0 0 16 11 1 6 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 21 12 1 1 0 0 0 12 50 1 0 0 0 0 12 51 1 0 0 0 0 29 13 1 1 0 0 0 13 60 1 0 0 0 0 13 61 1 0 0 0 0 14 33 1 0 0 0 0 14 66 1 0 0 0 0 14 67 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 49 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 28 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > 70575597 > 1 > 419 > 14 > 9 > 9 > AAADcfB7vAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADSjBmAQyCIBAAgCIAiDSCAACAAAgAAAIiIGAAIgKIDqAkRGAYAAmkAAIiAfbyKCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > 2-aminoacetic acid;(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methyl-butanoic acid;(2S)-2-amino-3-phenyl-propanoic acid > 2-aminoacetic acid;(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid > 2-aminoacetic acid;(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid > 2-aminoacetic acid;(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-amino-3-phenylpropanoic acid > (2S)-2-azanylbutanedioic acid;2-azanylethanoic acid;(2S)-2-azanyl-3-methyl-butanoic acid;(2S)-2-azanyl-3-phenyl-propanoic acid > 2-aminoacetic acid;(2S)-2-amino-3-methyl-butyric acid;(2S)-2-amino-3-phenyl-propionic acid;(2S)-2-aminosuccinic acid > InChI=1S/C9H11NO2.C5H11NO2.C4H7NO4.C2H5NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-3(2)4(6)5(7)8;5-2(4(8)9)1-3(6)7;3-1-2(4)5/h1-5,8H,6,10H2,(H,11,12);3-4H,6H2,1-2H3,(H,7,8);2H,1,5H2,(H,6,7)(H,8,9);1,3H2,(H,4,5)/t8-;4-;2-;/m000./s1 > NPNUEKSCQJFROR-SKUKVMHYSA-N > 490.22749329 > C20H34N4O10 > 490.5 > CC(C)C(C(=O)O)N.C1=CC=C(C=C1)CC(C(=O)O)N.C(C(C(=O)O)N)C(=O)O.C(C(=O)O)N > CC(C)[C@@H](C(=O)O)N.C1=CC=C(C=C1)C[C@@H](C(=O)O)N.C([C@@H](C(=O)O)N)C(=O)O.C(C(=O)O)N > 291 > 490.22749329 > 0 > 34 > 3 > 0 > 0 > 0 > 0 > 4 > -1 > 1 5 255 > 16 11 6 21 12 5 29 13 5 22 23 8 22 24 8 23 26 8 24 27 8 26 28 8 27 28 8 $$$$