0 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,0,0,0,0,0|1,0,2]=3 1 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,0,0,0,0,0|1,0,1]=2 2 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,0,0,0,0,0|0,0,2]=2 4 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,0,0,0,0,0|1,0,2]=3 5 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,0,0,0,0,0|1,0,2]=3 6 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,0,0,0,0,0|1,0,2]=3 7 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [0,0,0,0,0,0|2,0,1]=3 8 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [0,0,0,0,0,0|2,0,2]=4 9 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [0,0,0,0,0,0|2,0,2]=4 10 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [0,0,0,0,0,0|2,0,2]=4 11 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [0,0,0,0,0,0|2,0,2]=4 12 B6R0.3 O=C(O)C(O)CO YMDB02321 [0,0,0,0,0,0|2,0,2]=4 13 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [0,0,0,0,0,0|2,0,2]=4 14 B5R0.1 CCCC(=O)O YMDB01392 [1,0,0,0,0,0|0,0,2]=3 15 B5R0.1 CCOC(C)=O YMDB00569 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.1 NCCC(=O)O YMDB00195 [1,0,0,0,0,0|1,0,2]=4 17 B5R0.3 CCC(C)C=O YMDB00485 [1,0,0,0,0,0|0,0,2]=3 18 B5R0.3 CCC(C)CO YMDB00567 [1,0,0,0,0,0|0,0,3]=4 19 B5R0.5 CC(=O)C(=O)O YMDB00175 [1,0,0,0,0,0|1,0,0]=2 20 B5R0.5 CC(=O)C(C)=O YMDB00367 [1,0,0,0,0,0|2,0,0]=3 21 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,0,0,0,0,0|2,0,1]=4 22 B5R0.5 CC(C)C(=O)O YMDB01320 [1,0,0,0,0,0|0,0,1]=2 23 B5R0.5 CC(C)C(C)O YMDB01346 [1,0,0,0,0,0|1,0,2]=4 24 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,0,0,0,0,0|1,0,1]=3 25 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,0,0,0,0,0|1,0,1]=3 26 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,0,0,0,0,0|1,0,1]=3 27 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,0,0,0,0,0|1,0,1]=3 28 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,1,0,0,0,0|2,0,1]=4 29 B7R0.5 CCCC(O)C(=O)O YMDB01559 [0,1,0,0,0,0|1,0,2]=4 30 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [0,1,0,0,0,0|1,0,2]=4 31 B7R0.5 NC(CCS)C(=O)O YMDB00371 [0,1,0,0,0,0|1,0,2]=4 32 B7R0.5 N[C@@H](CC=O)C(=O)O YMDB00034 [0,1,0,0,0,0|2,0,1]=4 33 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [0,1,0,0,0,0|1,0,2]=4 34 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [0,1,0,0,0,0|1,0,2]=4 35 B7R0.15 CC=C(CC)C(=O)[O-] YMDB01379 [0,1,0,0,0,0|0,0,1]=2 36 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,1,0,0,0,0|1,0,1]=3 37 B7R0.16 CC(C(=O)O)C(=O)O YMDB01567 [0,1,0,0,0,0|1,0,1]=3 38 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,1,0,0,0,0|1,0,1]=3 39 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,1,0,0,0,0|1,0,2]=4 40 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,1,0,0,0,0|1,0,2]=4 41 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,1,0,0,0,0|1,0,2]=4 42 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [0,1,0,0,0,0|1,0,2]=4 43 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [0,1,0,0,0,0|1,0,2]=4 44 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [0,1,0,0,0,0|1,0,2]=4 45 B7R1.4 CC1=C(S)C=CO1 YMDB01443 [0,0,0,1,0,0|2,0,1]=4 46 B7R1.4 CC1SCCC1=O YMDB01467 [0,0,0,1,0,0|2,0,1]=4 47 B4R0.1 CC(=O)C=O YMDB00170 [2,0,0,0,0,0|1,0,0]=3 48 B4R0.1 CC(=O)CN YMDB00892 [2,0,0,0,0,0|1,0,1]=4 49 B4R0.1 CC(C)C=O YMDB00482 [2,0,0,0,0,0|0,0,1]=3 50 B4R0.1 CC(C)CO YMDB00573 [2,0,0,0,0,0|0,0,2]=4 51 B4R0.1 CCC(=O)O YMDB00857 [2,0,0,0,0,0|0,0,1]=3 52 B4R0.1 CN(C)C=O YMDB01396 [2,0,0,0,0,0|1,0,0]=3 53 B4R0.1 C[C@@H](O)C=O YMDB00111 [2,0,0,0,0,0|1,0,1]=4 54 B4R0.1 C[C@H](O)C=O YMDB00167 [2,0,0,0,0,0|1,0,1]=4 55 B4R0.1 NCC(=O)O YMDB00016 [2,0,0,0,0,0|1,0,1]=4 56 B4R0.1 O=C(O)CO YMDB00807 [2,0,0,0,0,0|1,0,1]=4 57 B4R0.1 O=CC(=O)O YMDB00033 [2,0,0,0,0,0|1,0,0]=3 58 B4R0.2 CCOC=O YMDB01684 [2,0,0,0,0,0|1,0,1]=4 59 B6R0.1 CCCC(=O)OC YMDB01743 [1,1,0,0,0,0|0,0,2]=4 60 B6R0.2 CC(C)CC(=O)O YMDB01606 [1,1,0,0,0,0|0,0,2]=4 61 B6R0.2 CC(O)CC(=O)O YMDB01561 [1,1,0,0,0,0|0,0,2]=4 62 B6R0.2 NC(=O)NC(=O)O YMDB00124 [1,1,0,0,0,0|2,0,0]=4 63 B6R0.2 O=C(O)CC(=O)O YMDB01566 [1,1,0,0,0,0|1,0,1]=4 64 B6R0.4 CCCCC(=O)O YMDB01484 [1,1,0,0,0,0|0,0,2]=4 65 B6R0.4 NCCCC(=O)O YMDB00335 [1,1,0,0,0,0|0,0,2]=4 66 B6R0.4 O=CCCC(=O)O YMDB00236 [1,1,0,0,0,0|1,0,1]=4 67 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O YMDB00853 [0,1,0,0,0,1|0,0,2]=4 68 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O YMDB01571 [0,1,0,0,0,1|0,0,2]=4 69 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [0,1,0,0,0,1|0,0,2]=4 70 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O YMDB00038 [0,1,0,0,0,1|0,0,2]=4 71 B8R0.23 C=C(CC(=O)O)C(=O)O YMDB00716 [0,1,0,0,0,1|1,0,1]=4 72 B8R0.23 N=C(CC(=O)O)C(=O)O YMDB00596 [0,1,0,0,0,1|2,0,0]=4 73 B8R0.23 O=C(O)CC(=O)C(=O)O YMDB00235 [0,1,0,0,0,1|2,0,0]=4 74 B8R0.3 CCOC(=O)C(C)CC YMDB01353 [0,2,0,0,0,0|0,0,2]=4 75 B8R0.8 CSCCC(=O)C(=O)O YMDB00421 [0,2,0,0,0,0|1,0,1]=4 76 B8R0.37 CC(=O)C(C)(O)C(=O)O YMDB00394 [0,2,0,0,0,0|0,0,1]=3 77 B8R0.37 CC(=O)[C@](C)(O)C(=O)O YMDB00177 [0,2,0,0,0,0|0,0,1]=3 78 B6R1.2 O=C1CCCO1 YMDB01418 [1,0,0,1,0,0|0,0,2]=4 79 B8R1.4 CC1=CC=CC(O)=C1 YMDB01730 [0,0,0,1,0,1|1,0,1]=4 80 B8R1.5 CC1=CC=CC=C1O YMDB01457 [0,1,0,1,0,0|1,0,1]=4 81 B8R1.7 CC(=O)C1=NCCC1 YMDB01451 [0,1,0,1,0,0|1,0,1]=4 82 B8R1.7 CC(=O)C1=NCCS1 YMDB01448 [0,1,0,1,0,0|2,0,0]=4 83 B8R1.7 O=C(O)C1CCC=N1 YMDB00243 [0,1,0,1,0,0|0,0,1]=3 84 B8R1.7 O=C(O)[C@@H]1CCCN1 YMDB00378 [0,1,0,1,0,0|0,0,2]=4 85 B8R1.7 O=C(O)[C@H]1CCCN1 YMDB00903 [0,1,0,1,0,0|0,0,2]=4 86 B8R1.11 CSC1=C(C)OC=C1 YMDB01452 [0,1,0,1,0,0|1,0,1]=4 87 B8R1.50 CC1=C(O)C(=O)CC1 YMDB01663 [0,1,0,1,0,0|0,0,1]=3