0 B5R0.5 CC(=O)C(=O)O YMDB00175 [0,0,0,0,0,0|0,0,2]=2 1 B5R0.5 CC(=O)C(C)=O YMDB00367 [0,0,0,0,0,0|1,0,2]=3 2 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [0,0,0,0,0,0|1,0,0]=1 3 B5R0.5 CC(C)C(=O)O YMDB01320 [0,0,0,0,0,0|1,0,0]=1 4 B5R0.5 CC(C)C(C)O YMDB01346 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.5 CC(O)C(C)O YMDB01407 [0,0,0,0,0,0|1,0,1]=2 6 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [0,0,0,0,0,0|1,0,0]=1 7 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [0,0,0,0,0,0|0,0,0]=0 8 B5R0.5 C[C@@H](O)[C@@H](C)O YMDB00413 [0,0,0,0,0,0|1,0,1]=2 9 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [0,0,0,0,0,0|1,0,0]=1 10 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [0,0,0,0,0,0|0,0,0]=0 11 B4R0.1 CC(=O)C=O YMDB00170 [1,0,0,0,0,0|0,0,2]=3 12 B4R0.1 CC(=O)CN YMDB00892 [1,0,0,0,0,0|2,0,0]=3 13 B4R0.1 CC(C)C=O YMDB00482 [1,0,0,0,0,0|1,0,0]=2 14 B4R0.1 CC(C)CO YMDB00573 [1,0,0,0,0,0|1,0,1]=3 15 B4R0.1 CC(O)CO YMDB01405 [1,0,0,0,0,0|0,0,1]=2 16 B4R0.1 CCC(=O)O YMDB00857 [1,0,0,0,0,0|0,0,0]=1 17 B4R0.1 CN(C)C=O YMDB01396 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.1 C[C@@H](O)C=O YMDB00111 [1,0,0,0,0,0|0,0,0]=1 19 B4R0.1 C[C@H](O)C=O YMDB00167 [1,0,0,0,0,0|0,0,0]=1 20 B4R0.1 NCC(=O)O YMDB00016 [1,0,0,0,0,0|1,0,0]=2 21 B4R0.1 O=C(O)CO YMDB00807 [1,0,0,0,0,0|0,0,0]=1 22 B4R0.1 O=CC(=O)O YMDB00033 [1,0,0,0,0,0|0,0,2]=3 23 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,1,0,0,0,0|1,0,0]=2 24 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,1,0,0,0,0|0,0,2]=3 25 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,1,0,0,0,0|1,0,2]=4 26 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,1,0,0,0,0|1,0,0]=2 27 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,1,0,0,0,0|0,0,0]=1 28 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,1,0,0,0,0|1,0,0]=2 29 B6R0.3 COC(=O)C(C)C YMDB01748 [0,1,0,0,0,0|1,0,0]=2 30 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,1,0,0,0,0|0,0,0]=1 31 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [0,1,0,0,0,0|1,0,1]=3 32 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [0,1,0,0,0,0|1,0,0]=2 33 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [0,1,0,0,0,0|1,0,0]=2 34 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [0,1,0,0,0,0|1,0,0]=2 35 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [0,1,0,0,0,0|1,0,0]=2 36 B6R0.3 O=C(O)C(O)CO YMDB02321 [0,1,0,0,0,0|0,0,0]=1 37 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [0,1,0,0,0,0|0,0,0]=1 38 B6R0.7 CC(O)C(C)(C)C YMDB01341 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,0,0,0,0,1|1,0,0]=2 40 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,0,0,0,0,1|0,0,0]=1 41 B6R0.2 NC(=O)NC(=O)O YMDB00124 [0,0,0,0,0,1|1,0,2]=4 42 B6R0.2 O=C(O)CC(=O)O YMDB01566 [0,0,0,0,0,1|1,0,1]=3 43 B3R0.1 C#CCO YMDB01377 [2,0,0,0,0,0|1,0,1]=4 44 B3R0.1 C=CC=O YMDB00812 [2,0,0,0,0,0|0,0,2]=4 45 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|0,0,0]=2 46 B3R0.1 CCCO YMDB01395 [2,0,0,0,0,0|0,0,1]=3 47 B3R0.1 NCC=O YMDB00771 [2,0,0,0,0,0|1,0,0]=3 48 B3R0.1 NCCO YMDB00009 [2,0,0,0,0,0|1,0,1]=4 49 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|0,0,0]=2 50 B3R0.1 OCCO YMDB01564 [2,0,0,0,0,0|0,0,1]=3 51 B3R0.2 CC(=O)O YMDB00056 [2,0,0,0,0,0|0,0,0]=2 52 B3R0.2 CC(C)O YMDB01718 [2,0,0,0,0,0|0,0,1]=3 53 B3R0.2 CC(N)=O YMDB01563 [2,0,0,0,0,0|1,0,0]=3 54 B3R0.2 NC(N)=O YMDB00003 [2,0,0,0,0,0|2,0,0]=4 55 B3R0.2 O=C(O)O YMDB00382 [2,0,0,0,0,0|0,0,0]=2 56 B5R0.1 CC(C)CC=O YMDB00499 [1,1,0,0,0,0|1,0,0]=3 57 B5R0.1 CC(C)CCO YMDB00570 [1,1,0,0,0,0|1,0,1]=4 58 B5R0.1 CCCC(=O)O YMDB01392 [1,1,0,0,0,0|0,0,0]=2 59 B5R0.1 CCCC([O-])=S YMDB01781 [1,1,0,0,0,0|0,1,1]=4 60 B5R0.1 CCOC(C)=O YMDB00569 [1,1,0,0,0,0|1,0,0]=3 61 B5R0.1 NCCC(=O)O YMDB00195 [1,1,0,0,0,0|0,0,0]=2 62 B5R0.3 CCC(C)C=O YMDB00485 [1,1,0,0,0,0|1,0,0]=3 63 B5R0.3 CCC(C)CO YMDB00567 [1,1,0,0,0,0|1,0,1]=4 64 B5R0.3 CCC(O)CO YMDB02307 [1,1,0,0,0,0|0,0,1]=3 65 B5R0.3 O=C(CO)CO YMDB00018 [1,1,0,0,0,0|0,0,0]=2 66 B5R0.3 O=C[C@H](O)CO YMDB00575 [1,1,0,0,0,0|0,0,0]=2 67 B5R0.3 OCC(O)CO YMDB00283 [1,1,0,0,0,0|0,0,1]=3 68 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [0,1,0,0,0,1|1,1,0]=4 69 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,1,0,0,0,1|0,0,2]=4 70 B7R0.16 CC(C(=O)O)C(=O)O YMDB01567 [0,1,0,0,0,1|1,0,1]=4 71 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,1,0,0,0,1|1,0,0]=3 72 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,1,0,0,0,1|1,0,0]=3 73 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,1,0,0,0,1|1,0,0]=3 74 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,1,0,0,0,1|1,0,0]=3 75 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [0,1,0,0,0,1|0,0,0]=2 76 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [0,1,0,0,0,1|0,0,0]=2 77 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [0,1,0,0,0,1|0,0,0]=2 78 B7R0.5 C=C(C)C(=O)OCC YMDB01685 [0,2,0,0,0,0|1,0,1]=4 79 B7R0.5 CCCC(O)C(=O)O YMDB01559 [0,2,0,0,0,0|0,0,0]=2 80 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [0,2,0,0,0,0|1,0,0]=3 81 B7R0.5 CCOC(=O)C(C)O YMDB01429 [0,2,0,0,0,0|0,0,0]=2 82 B7R0.5 NC(CCS)C(=O)O YMDB00371 [0,2,0,0,0,0|1,0,0]=3 83 B7R0.5 N[C@@H](CC=O)C(=O)O YMDB00034 [0,2,0,0,0,0|1,0,0]=3 84 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [0,2,0,0,0,0|1,0,0]=3 85 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [0,2,0,0,0,0|1,0,0]=3 86 B7R0.10 CCC(=O)C(O)CC YMDB00804 [0,2,0,0,0,0|1,0,0]=3 87 B7R1.4 CC1SCCC1=O YMDB01467 [0,1,0,1,0,0|1,1,0]=4 88 B7R0.6 CC(=O)OCC(C)C YMDB00572 [0,0,0,0,0,2|2,0,0]=4 89 B7R0.6 CC(=O)OCC(C)C YMDB01589 [0,0,0,0,0,2|2,0,0]=4 90 B7R0.6 O=C(O)CCC(=O)O YMDB00338 [0,0,0,0,0,2|1,0,1]=4 91 B7R0.6 O=C(O)\C=C\C(=O)O YMDB00101 [0,0,0,0,0,2|1,0,1]=4