0 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.5 CCCC(O)C(=O)O YMDB01559 [0,0,0,0,0,0|1,0,0]=1 2 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.5 NC(CCS)C(=O)O YMDB00371 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.5 N[C@@H](CC=O)C(=O)O YMDB00034 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [0,0,0,0,0,0|2,0,0]=2 7 B6R0.1 CCC(C)CCO YMDB01428 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.3 CC(CN)C(=O)O YMDB01560 [1,0,0,0,0,0|1,0,0]=2 9 B6R0.3 CCC(=O)C(=O)O YMDB00071 [1,0,0,0,0,0|1,0,1]=3 10 B6R0.3 CCC(=O)C(C)=O YMDB01434 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.3 CCC(C)C(=O)O YMDB01587 [1,0,0,0,0,0|0,0,0]=1 12 B6R0.3 CCC(O)C(=O)O YMDB00441 [1,0,0,0,0,0|1,0,0]=2 13 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [1,0,0,0,0,0|1,0,0]=2 14 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [1,0,0,0,0,0|1,0,0]=2 15 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [1,0,0,0,0,0|2,0,0]=3 17 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [1,0,0,0,0,0|2,0,0]=3 20 B6R0.3 O=C(O)C(O)CO YMDB02321 [1,0,0,0,0,0|2,0,0]=3 21 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [1,0,0,0,0,0|2,0,0]=3 22 B6R0.4 CCCCC(=O)O YMDB01484 [1,0,0,0,0,0|0,0,0]=1 23 B6R0.4 CCCCC(C)O YMDB01793 [1,0,0,0,0,0|1,0,1]=3 24 B6R0.4 CCCOC(C)=O YMDB01390 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.4 NCCCC(=O)O YMDB00335 [1,0,0,0,0,0|1,0,0]=2 26 B6R0.4 O=CCCC(=O)O YMDB00236 [1,0,0,0,0,0|1,0,1]=3 27 B8R0.2 CCC(C)C(C)C(=O)[O-] YMDB01749 [0,1,0,0,0,0|0,0,1]=2 28 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O YMDB00853 [0,1,0,0,0,0|1,0,0]=2 29 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O YMDB01571 [0,1,0,0,0,0|1,0,0]=2 30 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [0,1,0,0,0,0|1,0,1]=3 31 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O YMDB00038 [0,1,0,0,0,0|1,0,0]=2 32 B8R0.2 N[C@H](C(=O)O)[C@H](O)CO YMDB00494 [0,1,0,0,0,0|2,0,0]=3 33 B8R0.8 CCCC[C@H](N)C(=O)O YMDB01001 [0,1,0,0,0,0|1,0,0]=2 34 B8R0.8 CSCCC(=O)C(=O)O YMDB00421 [0,1,0,0,0,0|1,0,1]=3 35 B8R0.8 CSCC[C@@H](N)C(=O)O YMDB00816 [0,1,0,0,0,0|1,0,0]=2 36 B8R0.8 CSCC[C@H](N)C(=O)O YMDB00318 [0,1,0,0,0,0|1,0,0]=2 37 B8R0.8 NCCC[C@H](N)C(=O)O YMDB00353 [0,1,0,0,0,0|1,0,0]=2 38 B8R0.8 N[C@@H](CCC=O)C(=O)O YMDB00918 [0,1,0,0,0,0|1,0,1]=3 39 B8R0.23 CC(=O)N[C@@H](C)C(=O)O YMDB01758 [0,1,0,0,0,0|1,0,1]=3 40 B8R0.23 CC(=O)N[C@H](C)C(=O)O YMDB00855 [0,1,0,0,0,0|1,0,1]=3 41 B8R0.23 CC(C)CC(=O)C(=O)O YMDB00388 [0,1,0,0,0,0|1,0,1]=3 42 B8R0.23 CC(C)CC(O)C(=O)O YMDB02318 [0,1,0,0,0,0|1,0,0]=2 43 B8R0.23 CC(C)C[C@@H](N)C(=O)O YMDB00997 [0,1,0,0,0,0|1,0,0]=2 44 B8R0.23 CC(C)C[C@H](N)C(=O)O YMDB00387 [0,1,0,0,0,0|1,0,0]=2 45 B8R0.23 NC(=O)C[C@@H](N)C(=O)O YMDB00849 [0,1,0,0,0,0|2,0,1]=4 46 B8R0.23 NC(=O)C[C@H](N)C(=O)O YMDB00226 [0,1,0,0,0,0|2,0,1]=4 47 B8R0.23 N[C@@H](CC(=O)O)C(=O)O YMDB00896 [0,1,0,0,0,0|2,0,1]=4 48 B8R0.23 O=C(O)C[C@H](O)C(=O)O YMDB00280 [0,1,0,0,0,0|2,0,1]=4 49 B8R1.7 CC(=O)C1=NCCC1 YMDB01451 [0,0,0,1,0,0|2,0,1]=4 50 B8R1.7 O=C(O)C1CCC=N1 YMDB00243 [0,0,0,1,0,0|1,0,1]=3 51 B8R1.7 O=C(O)[C@@H]1CCCN1 YMDB00378 [0,0,0,1,0,0|1,0,0]=2 52 B8R1.7 O=C(O)[C@H]1CCCN1 YMDB00903 [0,0,0,1,0,0|1,0,0]=2 53 B8R1.18 CC1OC(C)C(C)O1 YMDB01362 [0,0,0,1,0,0|2,0,1]=4 54 B5R0.1 CC(C)CCO YMDB00570 [2,0,0,0,0,0|1,0,1]=4 55 B5R0.1 CCCC(=O)O YMDB01392 [2,0,0,0,0,0|0,0,0]=2 56 B5R0.1 CCCC([O-])=S YMDB01781 [2,0,0,0,0,0|0,1,1]=4 57 B5R0.1 CCOC(C)=O YMDB00569 [2,0,0,0,0,0|1,0,1]=4 58 B5R0.1 NCCC(=O)O YMDB00195 [2,0,0,0,0,0|1,0,0]=3 59 B5R0.2 CCCCCO YMDB01470 [2,0,0,0,0,0|0,0,1]=3 60 B5R0.2 CSCCC=O YMDB01466 [2,0,0,0,0,0|1,0,0]=3 61 B5R0.2 CSCCCO YMDB01427 [2,0,0,0,0,0|1,0,1]=4 62 B5R0.2 NCCCC=O YMDB00587 [2,0,0,0,0,0|1,0,0]=3 63 B5R0.3 CCC(C)C=O YMDB00485 [2,0,0,0,0,0|0,0,0]=2 64 B5R0.3 CCC(C)CO YMDB00567 [2,0,0,0,0,0|0,0,1]=3 65 B5R0.3 CCC(O)CO YMDB02307 [2,0,0,0,0,0|1,0,1]=4 66 B5R0.3 O=C[C@H](O)CO YMDB00575 [2,0,0,0,0,0|2,0,0]=4 67 B5R0.5 CC(=O)C(=O)O YMDB00175 [2,0,0,0,0,0|1,0,1]=4 68 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [2,0,0,0,0,0|2,0,0]=4 69 B5R0.5 CC(C)C(=O)O YMDB01320 [2,0,0,0,0,0|0,0,0]=2 70 B5R0.5 CC(C)C(C)O YMDB01346 [2,0,0,0,0,0|1,0,1]=4 71 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [2,0,0,0,0,0|1,0,0]=3 72 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [2,0,0,0,0,0|1,0,0]=3 73 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [2,0,0,0,0,0|1,0,0]=3 74 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [2,0,0,0,0,0|1,0,0]=3 75 B7R0.7 CCCC(S)CCO YMDB01417 [1,1,0,0,0,0|1,0,1]=4 76 B7R0.12 C\C=C(/C=O)CSC YMDB01485 [1,1,0,0,0,0|1,0,1]=4 77 B7R0.15 CC=C(CC)C(=O)[O-] YMDB01379 [1,1,0,0,0,0|0,0,2]=4 78 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [1,1,0,0,0,0|1,0,1]=4 79 B7R0.16 CC(C(=O)O)C(=O)O YMDB01567 [1,1,0,0,0,0|1,0,1]=4 80 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [1,1,0,0,0,0|1,0,1]=4 81 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [1,1,0,0,0,0|1,0,0]=3 82 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [1,1,0,0,0,0|1,0,0]=3 83 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [1,1,0,0,0,0|1,0,0]=3 84 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [1,1,0,0,0,0|1,0,0]=3 85 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [1,1,0,0,0,0|1,0,0]=3 86 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [1,1,0,0,0,0|1,0,0]=3 87 B7R0.4 CCCCCC(=O)O YMDB01424 [1,1,0,0,0,0|0,0,0]=2 88 B7R0.4 CCCCCC(C)=O YMDB01337 [1,1,0,0,0,0|1,0,0]=3 89 B7R0.4 CCCCCC(C)O YMDB01343 [1,1,0,0,0,0|1,0,1]=4 90 B7R0.6 CC(=O)OCC(C)C YMDB00572 [1,1,0,0,0,0|2,0,0]=4 91 B7R0.6 CC(=O)OCC(C)C YMDB01589 [1,1,0,0,0,0|2,0,0]=4 92 B7R0.6 O=C(O)CCC(=O)O YMDB00338 [1,1,0,0,0,0|1,0,1]=4 93 B9R0.58 C[C@@](O)(CCO)CC(=O)O YMDB00707 [0,1,0,0,0,1|1,0,0]=3 94 B9R0.27 [C@@H](O)(C(=O)CO)[C@H](O)CO YMDB00161 [0,2,0,0,0,0|2,0,0]=4 95 B9R0.32 CC(C)(CO)[C@@H](O)C(=O)O YMDB00376 [0,2,0,0,0,0|2,0,0]=4 96 B9R0.32 CC[C@@](C)(O)[C@@H](O)C(=O)O YMDB00068 [0,2,0,0,0,0|1,0,0]=3 97 B9R0.32 CC[C@@](C)(O)[C@@H](O)C(=O)[O-] YMDB01091 [0,2,0,0,0,0|1,0,1]=4 98 B9R0.35 CCCC(O)C(=O)OCC YMDB01403 [0,2,0,0,0,0|1,0,0]=3 99 B9R0.7 CC(=O)OC[C@H](N)C(=O)O YMDB00652 [0,2,0,0,0,0|1,0,1]=4 100 B9R0.7 CC(CCC(=O)O)C(=O)O YMDB01573 [0,2,0,0,0,0|0,0,1]=3 101 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O YMDB00347 [0,2,0,0,0,0|1,0,0]=3 102 B9R0.7 C[S@@](=O)CC[C@H](N)C(=O)O YMDB00035 [0,2,0,0,0,0|1,0,0]=3 103 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O YMDB00990 [0,2,0,0,0,0|1,0,1]=4 104 B9R0.7 NC(=O)CC[C@H](N)C(=O)O YMDB00002 [0,2,0,0,0,0|1,0,1]=4 105 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O YMDB00271 [0,2,0,0,0,0|1,0,1]=4 106 B9R0.7 O=C(O)CCC(O)C(=O)O YMDB00059 [0,2,0,0,0,0|1,0,1]=4 107 B9R0.42 N[C@@H](C[C@@H](O)C=O)C(=O)O YMDB00720 [0,2,0,0,0,0|1,0,1]=4 108 B9R0.47 NC(CCCC=O)C(=O)O YMDB00346 [0,2,0,0,0,0|1,0,0]=3 109 B9R0.47 NCCCC[C@H](N)C(=O)O YMDB00330 [0,2,0,0,0,0|1,0,0]=3 110 B9R0.47 N[C@@H](CCCC=O)C(=O)O YMDB00721 [0,2,0,0,0,0|1,0,0]=3 111 B9R0.11 CC(O)(CC(=O)O)C(=O)O YMDB01584 [0,2,0,0,0,0|1,0,1]=4 112 B9R0.39 CC(=O)NC(CO)C(=O)O YMDB00810 [0,2,0,0,0,0|1,0,1]=4 113 B9R0.39 CC(=O)N[C@H](CS)C(=O)O YMDB00820 [0,2,0,0,0,0|1,0,1]=4 114 B7R1.1 OCC1CCCC1 YMDB01361 [1,0,0,1,0,0|0,0,1]=3 115 B7R1.4 CC1SCCC1=O YMDB01467 [1,0,0,1,0,0|1,0,0]=3 116 B9R1.3 CC1=C(O)C(=O)CCO1 YMDB01673 [0,1,0,1,0,0|1,0,1]=4 117 B9R1.37 CC1=C(O)C(=O)C(C)O1 YMDB01694 [0,1,0,1,0,0|1,0,1]=4 118 B9R1.6 O=C(O)C1CCCCN1 YMDB01675 [0,1,0,1,0,0|0,0,0]=2 119 B9R1.35 O=C(O)C1CC(O)C=N1 YMDB00718 [0,1,0,1,0,0|1,0,1]=4 120 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 YMDB00723 [0,1,0,1,0,0|1,0,0]=3 121 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 YMDB00107 [0,1,0,1,0,0|1,0,1]=4