69503485 -OEChem-04252405252D 68 68 0 1 0 0 0 0 0999 V2000 5.7935 8.2538 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1472 8.7919 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9859 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5529 11.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8208 5.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8208 11.7387 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5218 1.3100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3878 2.8100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 4.3308 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1722 6.3528 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.5529 9.7387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2538 0.3100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2152 5.9403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 6.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 5.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2690 4.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5044 7.0970 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7988 5.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 4.1356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 5.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5369 4.6356 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8150 8.0476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8208 9.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6868 10.2387 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.8208 8.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1199 1.8100 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 10.2538 1.3100 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.6868 8.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9548 8.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6868 11.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6868 7.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9548 7.2387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1199 2.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8208 6.7387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3878 1.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5053 7.5105 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 6.9782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3118 6.5077 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4188 5.1356 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 3.7415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 6.7556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.5156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.9456 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7789 6.4806 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9796 5.7634 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6088 10.3213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2102 9.6310 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2238 10.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1199 1.1900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7169 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2238 8.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4178 8.5487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9862 8.8431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0898 10.0487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5529 9.1187 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7399 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1199 3.4300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4999 2.8100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2238 6.9287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4178 6.9287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7169 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7908 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5228 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5529 12.3587 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2839 5.4287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9848 1.6200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 55 1 0 0 0 0 2 23 2 0 0 0 0 3 27 1 0 0 0 0 3 65 1 0 0 0 0 4 31 1 0 0 0 0 4 66 1 0 0 0 0 5 35 1 0 0 0 0 5 67 1 0 0 0 0 6 31 2 0 0 0 0 7 36 1 0 0 0 0 7 68 1 0 0 0 0 8 36 2 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 41 1 0 0 0 0 17 10 1 1 0 0 0 10 46 1 0 0 0 0 10 47 1 0 0 0 0 25 11 1 1 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 28 12 1 6 0 0 0 12 63 1 0 0 0 0 12 64 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 31 1 0 0 0 0 25 50 1 0 0 0 0 26 29 2 0 0 0 0 26 30 1 0 0 0 0 27 28 1 0 0 0 0 27 34 1 0 0 0 0 27 51 1 0 0 0 0 28 36 1 0 0 0 0 28 52 1 0 0 0 0 29 32 1 0 0 0 0 29 53 1 0 0 0 0 30 33 2 0 0 0 0 30 54 1 0 0 0 0 32 35 2 0 0 0 0 32 61 1 0 0 0 0 33 35 1 0 0 0 0 33 62 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 69503485 > 1 > 514 > 11 > 9 > 8 > AAADcfB7vAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQCAAADDzhngY+zvLJkgCoAzT3TACCgCAxIiAI2aG+bJgKNvbCkZOEcAhl8BHI2AeY2fKOoAAAAAACAABAAAAAAAQAAAAAAAAAAA== > (2S)-2-amino-3-hydroxy-butanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid > (2S)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid > (2S)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid > (2S)-2-amino-3-hydroxybutanoic acid;(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid > (2S)-2-azanyl-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-azanyl-3-(1H-indol-3-yl)propanoic acid;(2S)-2-azanyl-3-oxidanyl-butanoic acid > (2S)-2-amino-3-hydroxy-butyric acid;(2S)-2-amino-3-(4-hydroxyphenyl)propionic acid;(2S)-2-amino-3-(1H-indol-3-yl)propionic acid > InChI=1S/C11H12N2O2.C9H11NO3.C4H9NO3/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10;10-8(9(12)13)5-6-1-3-7(11)4-2-6;1-2(6)3(5)4(7)8/h1-4,6,9,13H,5,12H2,(H,14,15);1-4,8,11H,5,10H2,(H,12,13);2-3,6H,5H2,1H3,(H,7,8)/t9-;8-;2?,3-/m000/s1 > JKFMKRTWQNFPED-HIOJDTCKSA-N > 504.22201399 > C24H32N4O8 > 504.5 > CC(C(C(=O)O)N)O.C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N.C1=CC(=CC=C1CC(C(=O)O)N)O > CC([C@@H](C(=O)O)N)O.C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O > 246 > 504.22201399 > 0 > 36 > 3 > 1 > 0 > 0 > 0 > 3 > -1 > 1 5 255 > 17 10 5 25 11 5 28 12 6 13 15 8 13 18 8 15 16 8 15 19 8 16 20 8 19 21 8 20 22 8 21 22 8 26 29 8 26 30 8 29 32 8 27 3 3 30 33 8 32 35 8 33 35 8 9 16 8 9 18 8 $$$$