0 B9R0.7 CC(C)C(=O)NCC(=O)O CHEBI:70979 [0,0,0,0,0,0|1,0,2]=3 1 B9R0.7 CC(C)C(=O)NCC(=O)[O-] CHEBI:133610 [0,0,0,0,0,0|1,0,3]=4 2 B9R0.7 C[C@@H](C(=O)NCC(=O)O)N CHEBI:73757 [0,0,0,0,0,0|1,0,2]=3 3 B9R0.7 C[C@@H](C(=O)NCC(=O)[O-])[NH3+] CHEBI:73786 [0,0,0,0,0,0|1,0,3]=4 4 B9R0.7 C[C@H](C(=O)NCC(=O)O)N CHEBI:73836 [0,0,0,0,0,0|1,0,2]=3 5 B8R0.8 C[C@@H]([C@H](CCC=O)O)O CHEBI:32485 [1,0,0,0,0,0|1,1,1]=4 6 B8R0.8 C[C@H]([C@H](CCC=O)O)O CHEBI:30941 [1,0,0,0,0,0|1,1,1]=4 7 B8R0.9 C(C(=O)NCC(=O)O)N CHEBI:17201 [1,0,0,0,0,0|1,0,2]=4 8 B8R0.9 C(CC(=O)O)C(=O)CN CHEBI:132969 [1,0,0,0,0,0|2,0,1]=4 9 B8R0.9 C(CC(=O)O)C(=O)CN CHEBI:17549 [1,0,0,0,0,0|2,0,1]=4 10 B8R0.9 C(CC(=O)O)C(=O)C[NH3+] CHEBI:132970 [1,0,0,0,0,0|2,0,1]=4 11 B8R0.9 CCC(=O)NCC(=O)O CHEBI:89836 [1,0,0,0,0,0|0,0,2]=3 12 B8R0.9 CCC(=O)NCC(=O)[O-] CHEBI:132936 [1,0,0,0,0,0|0,0,3]=4 13 B8R0.9 COC(=O)CCC(=O)O CHEBI:75146 [1,0,0,0,0,0|2,0,1]=4 14 B8R0.28 CC(CCCC(=O)O)O CHEBI:131434 [1,0,0,0,0,0|1,1,1]=4 15 B8R0.28 C[C@H](CCCC(=O)O)O CHEBI:78842 [1,0,0,0,0,0|1,1,1]=4 16 B10R0.57 C([C@@H](C(=O)NCC(=O)O)N)O CHEBI:74814 [0,1,0,0,0,0|1,0,2]=4 17 B10R0.57 C([C@@H](C(=O)NCC(=O)O)N)S CHEBI:4047 [0,1,0,0,0,0|1,0,2]=4 18 B10R0.57 CCC(C)C(=O)NCC(=O)O CHEBI:86366 [0,1,0,0,0,0|1,0,2]=4 19 B10R0.93 C[C@@H](C(=O)N[C@@H](C)C(=O)O)N CHEBI:72816 [0,1,0,0,0,0|1,0,2]=4 20 B10R0.93 C[C@H](C(=O)N[C@H](C)C(=O)O)N CHEBI:16576 [0,1,0,0,0,0|1,0,2]=4 21 B10R0.93 C[C@H](C(=O)O[C@H](C)C(=O)O)N CHEBI:61163 [0,1,0,0,0,0|2,0,1]=4 22 B8R0.23 CC(C)C(=O)CC(=O)O CHEBI:29024 [0,0,0,0,1,0|1,0,1]=3 23 B8R0.23 CC(C)C(=O)CC(=O)[O-] CHEBI:62222 [0,0,0,0,1,0|1,0,2]=4 24 B8R0.23 CC(C)C(CC(=O)O)N CHEBI:72772 [0,0,0,0,1,0|2,0,1]=4 25 B8R0.23 CC(C)[C@@H](CC(=O)O)N CHEBI:15604 [0,0,0,0,1,0|2,0,1]=4 26 B8R0.23 CC(C)[C@H](CC(=O)O)N CHEBI:86261 [0,0,0,0,1,0|2,0,1]=4 27 B10R0.96 CC(C)CC(=O)NCC(=O)O CHEBI:70984 [0,0,0,0,0,1|1,0,2]=4 28 B7R0.4 CCCCCC(=O)O CHEBI:30776 [2,0,0,0,0,0|1,0,1]=4 29 B7R0.4 CC\C=C/CC(=O)O CHEBI:49284 [2,0,0,0,0,0|1,0,0]=3 30 B7R0.4 CC\C=C\CC(=O)C CHEBI:87582 [2,0,0,0,0,0|2,0,0]=4 31 B7R0.4 CC\C=C\CC(=O)O CHEBI:49283 [2,0,0,0,0,0|1,0,0]=3 32 B7R0.4 CC\C=C\CC(=O)O CHEBI:49285 [2,0,0,0,0,0|1,0,0]=3 33 B7R0.4 C\C=C/CCC(=O)O CHEBI:38357 [2,0,0,0,0,0|1,0,1]=4 34 B7R0.4 C\C=C\CCC(=O)O CHEBI:38355 [2,0,0,0,0,0|1,0,1]=4 35 B7R0.4 C\C=C\CCC(=O)O CHEBI:38356 [2,0,0,0,0,0|1,0,1]=4 36 B7R0.6 C(C(=O)O)NC(=O)O CHEBI:87757 [2,0,0,0,0,0|0,1,1]=4 37 B7R0.6 C(CC(=O)O)C(=O)O CHEBI:15741 [2,0,0,0,0,0|1,1,0]=4 38 B7R0.6 CC(=O)CCC(=O)O CHEBI:45630 [2,0,0,0,0,0|1,0,1]=4 39 B7R0.6 CC(=O)NCC(=O)O CHEBI:40410 [2,0,0,0,0,0|0,0,2]=4 40 B7R0.6 C[C@H](CCC(=O)O)O CHEBI:79019 [2,0,0,0,0,0|1,0,1]=4 41 B9R0.48 C(CN)C(=O)NCC(=O)O CHEBI:73834 [1,1,0,0,0,0|0,0,2]=4 42 B9R0.48 CCCC(=O)NCC(=O)O CHEBI:89963 [1,1,0,0,0,0|0,0,2]=4 43 B9R0.79 CC(C(C(C(=O)O)O)O)O CHEBI:131364 [0,1,0,0,1,0|0,1,1]=4 44 B7R0.2 C(C(CN)O)C(=O)O CHEBI:16080 [1,0,0,0,1,0|1,0,1]=4 45 B7R0.2 C(C(CO)O)C(=O)O CHEBI:86371 [1,0,0,0,1,0|0,1,1]=4 46 B7R0.2 CCC(=O)CC(=O)O CHEBI:27401 [1,0,0,0,1,0|0,0,1]=3 47 B7R0.2 CCC(=O)CC(=O)[O-] CHEBI:20177 [1,0,0,0,1,0|0,0,2]=4 48 B7R0.16 CC(=C(C(=O)O)O)C CHEBI:132177 [0,0,0,0,2,0|1,0,1]=4 49 B7R0.16 CC(C(C(=O)O)O)O CHEBI:86347 [0,0,0,0,2,0|0,1,1]=4 50 B7R0.16 CC(C)C(=O)C(=O)O CHEBI:16530 [0,0,0,0,2,0|1,0,1]=4 51 B7R0.16 CC(C)C(C(=O)O)O CHEBI:60645 [0,0,0,0,2,0|1,0,1]=4 52 B7R0.16 CC(C)[C@@H](C(=O)O)O CHEBI:60631 [0,0,0,0,2,0|1,0,1]=4 53 B7R0.16 CC(C)[C@H](C(=O)O)O CHEBI:46415 [0,0,0,0,2,0|1,0,1]=4 54 B7R0.16 C[C@H]([C@@H](C(=O)O)O)O CHEBI:86391 [0,0,0,0,2,0|0,1,1]=4