0 B6R0.1 CCC(C)CCO YMDB01428 [1,0,0,0,0,0|0,0,1]=2 1 B6R0.2 CC(C)CC(=O)O YMDB01606 [1,0,0,0,0,0|0,0,0]=1 2 B6R0.2 CC(O)CC(=O)O YMDB01561 [1,0,0,0,0,0|1,0,0]=2 3 B6R0.2 O=C(O)CC(=O)O YMDB01566 [1,0,0,0,0,0|2,0,1]=4 4 B6R0.4 CCCCC(=O)O YMDB01484 [1,0,0,0,0,0|0,0,0]=1 5 B6R0.4 CCCCC(C)O YMDB01793 [1,0,0,0,0,0|1,0,1]=3 6 B6R0.4 CCCOC(C)=O YMDB01390 [1,0,0,0,0,0|2,0,0]=3 7 B6R0.4 NCCCC(=O)O YMDB00335 [1,0,0,0,0,0|1,0,0]=2 8 B6R0.4 O=CCCC(=O)O YMDB00236 [1,0,0,0,0,0|1,0,1]=3 9 B8R0.2 CCC(C)C(C)C(=O)[O-] YMDB01749 [0,1,0,0,0,0|0,0,1]=2 10 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O YMDB00853 [0,1,0,0,0,0|0,0,0]=1 11 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O YMDB01571 [0,1,0,0,0,0|0,0,0]=1 12 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [0,1,0,0,0,0|0,0,1]=2 13 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O YMDB00038 [0,1,0,0,0,0|0,0,0]=1 14 B8R0.2 N[C@H](C(=O)O)[C@H](O)CO YMDB00494 [0,1,0,0,0,0|2,0,0]=3 15 B8R0.23 N[C@@H](CC(=O)O)C(=O)O YMDB00896 [0,1,0,0,0,0|2,0,1]=4 16 B8R0.23 O=C(O)C[C@H](O)C(=O)O YMDB00280 [0,1,0,0,0,0|2,0,1]=4 17 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [0,0,0,1,0,0|2,0,0]=3 18 B8R1.18 CC1OC(C)C(C)O1 YMDB01362 [0,0,0,1,0,0|2,0,1]=4 19 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,0,0,0,1,0|1,0,0]=2 20 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,0,0,0,1,0|1,0,1]=3 21 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,0,0,0,1,0|2,0,1]=4 22 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,0,0,0,1,0|0,0,0]=1 23 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,0,0,0,1,0|1,0,0]=2 24 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,0,0,0,1,0|1,0,0]=2 25 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,0,0,0,1,0|1,0,0]=2 26 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [0,0,0,0,1,0|2,0,1]=4 27 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [0,0,0,0,1,0|2,0,0]=3 28 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [0,0,0,0,1,0|2,0,0]=3 29 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [0,0,0,0,1,0|2,0,0]=3 30 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [0,0,0,0,1,0|2,0,0]=3 31 B6R0.3 O=C(O)C(O)CO YMDB02321 [0,0,0,0,1,0|2,0,0]=3 32 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [0,0,0,0,1,0|2,0,0]=3 33 B8R0.9 CCC(C)COC(C)=O YMDB00568 [0,0,0,0,0,1|1,0,0]=2 34 B8R0.9 N#CC(N)CCC(=O)O YMDB00784 [0,0,0,0,0,1|2,0,1]=4 35 B8R0.9 NCC(=O)CCC(=O)O YMDB00083 [0,0,0,0,0,1|2,0,1]=4 36 B5R0.1 CC(C)CC=O YMDB00499 [2,0,0,0,0,0|0,0,0]=2 37 B5R0.1 CC(C)CCO YMDB00570 [2,0,0,0,0,0|0,0,1]=3 38 B5R0.1 CCCC(=O)O YMDB01392 [2,0,0,0,0,0|0,0,0]=2 39 B5R0.1 CCCC([O-])=S YMDB01781 [2,0,0,0,0,0|0,1,1]=4 40 B5R0.1 CCOC(C)=O YMDB00569 [2,0,0,0,0,0|2,0,0]=4 41 B5R0.1 NCCC(=O)O YMDB00195 [2,0,0,0,0,0|1,0,0]=3 42 B5R0.2 CCCCCO YMDB01470 [2,0,0,0,0,0|0,0,1]=3 43 B5R0.2 CSCCC=O YMDB01466 [2,0,0,0,0,0|1,0,0]=3 44 B5R0.2 CSCCCO YMDB01427 [2,0,0,0,0,0|1,0,1]=4 45 B5R0.2 NCCCC=O YMDB00587 [2,0,0,0,0,0|1,0,0]=3 46 B5R0.3 CCC(C)C=O YMDB00485 [2,0,0,0,0,0|0,0,0]=2 47 B5R0.3 CCC(C)CO YMDB00567 [2,0,0,0,0,0|0,0,0]=2 48 B5R0.3 CCC(O)CO YMDB02307 [2,0,0,0,0,0|1,0,0]=3 49 B5R0.3 O=C[C@H](O)CO YMDB00575 [2,0,0,0,0,0|2,0,0]=4 50 B5R0.3 OCC(O)CO YMDB00283 [2,0,0,0,0,0|2,0,0]=4 51 B7R0.7 CCCC(S)CCO YMDB01417 [1,1,0,0,0,0|1,0,1]=4 52 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [1,1,0,0,0,0|1,0,0]=3 53 B7R0.9 C[N+](C)(C)CC(=O)[O-] YMDB01516 [1,1,0,0,0,0|1,0,1]=4 54 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [1,1,0,0,0,0|1,0,1]=4 55 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [1,1,0,0,0,0|0,0,1]=3 56 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [1,1,0,0,0,0|0,0,0]=2 57 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [1,1,0,0,0,0|0,0,0]=2 58 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [1,1,0,0,0,0|0,0,0]=2 59 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [1,1,0,0,0,0|1,0,0]=3 60 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [1,1,0,0,0,0|1,0,0]=3 61 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [1,1,0,0,0,0|1,0,0]=3 62 B7R0.4 CCCCCC(=O)O YMDB01424 [1,1,0,0,0,0|0,0,0]=2 63 B7R0.4 CCCCCC(C)=O YMDB01337 [1,1,0,0,0,0|1,0,0]=3 64 B7R0.4 CCCCCC(C)O YMDB01343 [1,1,0,0,0,0|1,0,1]=4 65 B7R0.6 CC(=O)OCC(C)C YMDB00572 [1,1,0,0,0,0|2,0,0]=4 66 B7R0.6 CC(=O)OCC(C)C YMDB01589 [1,1,0,0,0,0|2,0,0]=4 67 B7R0.6 O=C(O)CCC(=O)O YMDB00338 [1,1,0,0,0,0|1,0,1]=4 68 B7R0.15 CC=C(CC)C(=O)[O-] YMDB01379 [0,1,0,0,1,0|0,0,2]=4 69 B9R0.7 CC(CCC(=O)O)C(=O)O YMDB01573 [0,1,0,0,0,1|1,0,1]=4 70 B9R0.48 CCOC(=O)CCC(=O)O YMDB01402 [0,1,0,0,0,1|1,0,1]=4 71 B9R0.27 [C@@H](O)(C(=O)CO)[C@H](O)CO YMDB00161 [0,2,0,0,0,0|2,0,0]=4 72 B9R0.32 CC(C)(CO)C(=O)C(=O)O YMDB00093 [0,2,0,0,0,0|1,0,1]=4 73 B9R0.32 CC(C)(CO)[C@@H](O)C(=O)O YMDB00376 [0,2,0,0,0,0|1,0,0]=3 74 B9R0.32 CC[C@@](C)(O)[C@@H](O)C(=O)O YMDB00068 [0,2,0,0,0,0|0,0,0]=2 75 B9R0.32 CC[C@@](C)(O)[C@@H](O)C(=O)[O-] YMDB01091 [0,2,0,0,0,0|0,0,1]=3 76 B9R0.58 C[C@@](O)(CCO)CC(=O)O YMDB00707 [0,2,0,0,0,0|0,0,0]=2 77 B9R0.11 CC(O)(CC(=O)O)C(=O)O YMDB01584 [0,2,0,0,0,0|1,0,1]=4 78 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 YMDB00723 [0,0,0,1,0,1|2,0,0]=4 79 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 YMDB00107 [0,0,0,1,0,1|1,0,1]=4 80 B9R1.125 CCC1(C)N=C(C)CS1 YMDB01595 [0,0,0,1,0,1|2,0,0]=4 81 B9R1.37 CC1=C(O)C(=O)OC1C YMDB01572 [0,1,0,1,0,0|0,0,2]=4 82 B5R0.5 CC(=O)C(=O)O YMDB00175 [1,0,0,0,1,0|1,0,1]=4 83 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,0,0,0,1,0|2,0,0]=4 84 B5R0.5 CC(C)C(=O)O YMDB01320 [1,0,0,0,1,0|0,0,0]=2 85 B5R0.5 CC(C)C(C)O YMDB01346 [1,0,0,0,1,0|1,0,1]=4 86 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,0,0,0,1,0|1,0,0]=3 87 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,0,0,0,1,0|1,0,0]=3 88 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,0,0,0,1,0|1,0,0]=3 89 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,0,0,0,1,0|1,0,0]=3