0 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,0,0,0,0,0|2,0,0]=2 4 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,0,0,0,0,0|1,0,0]=1 6 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,0,0,0,0,0|1,1,0]=2 7 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [0,0,0,0,0,0|0,1,1]=2 8 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [0,0,0,0,0,0|0,1,0]=1 9 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [0,0,0,0,0,0|0,0,0]=0 10 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [0,0,0,0,0,0|0,1,0]=1 11 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [0,0,0,0,0,0|0,0,0]=0 12 B6R0.3 O=C(O)C(O)CO YMDB02321 [0,0,0,0,0,0|1,1,0]=2 13 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [0,0,0,0,0,0|1,1,0]=2 14 B5R0.1 CC(C)=CCS YMDB01604 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.1 CCCC(=O)O YMDB01392 [1,0,0,0,0,0|1,0,0]=2 16 B5R0.1 CCCC([O-])=S YMDB01781 [1,0,0,0,0,0|1,1,1]=4 17 B5R0.1 CCOC(C)=O YMDB00569 [1,0,0,0,0,0|3,0,0]=4 18 B5R0.1 NCCC(=O)O YMDB00195 [1,0,0,0,0,0|1,0,0]=2 19 B5R0.3 CCC(C)C=O YMDB00485 [1,0,0,0,0,0|2,0,0]=3 20 B5R0.3 CCC(C)CO YMDB00567 [1,0,0,0,0,0|2,0,1]=4 21 B5R0.3 CCC(O)CO YMDB02307 [1,0,0,0,0,0|2,0,1]=4 22 B5R0.3 O=C[C@H](O)CO YMDB00575 [1,0,0,0,0,0|1,1,0]=3 23 B5R0.3 OCC(O)CO YMDB00283 [1,0,0,0,0,0|1,1,1]=4 24 B5R0.5 CC(=O)C(=O)O YMDB00175 [1,0,0,0,0,0|1,0,1]=3 25 B5R0.5 CC(=O)C(C)=O YMDB00367 [1,0,0,0,0,0|2,0,1]=4 26 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,0,0,0,0,0|2,0,0]=3 27 B5R0.5 CC(C)C(=O)O YMDB01320 [1,0,0,0,0,0|1,0,0]=2 28 B5R0.5 CC(C)C(C)O YMDB01346 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.5 CC(O)C(C)O YMDB01407 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,0,0,0,0,0|0,0,0]=1 31 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,0,0,0,0,0|1,0,0]=2 32 B5R0.5 C[C@@H](O)[C@@H](C)O YMDB00413 [1,0,0,0,0,0|2,0,1]=4 33 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,0,0,0,0,0|0,0,0]=1 34 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,0,0,0,0,0|1,0,0]=2 35 B7R0.5 CCCC(O)C(=O)O YMDB01559 [0,1,0,0,0,0|2,0,0]=3 36 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [0,1,0,0,0,0|1,0,0]=2 37 B7R0.5 NC(CCS)C(=O)O YMDB00371 [0,1,0,0,0,0|0,0,0]=1 38 B7R0.5 N[C@@H](CC=O)C(=O)O YMDB00034 [0,1,0,0,0,0|0,1,0]=2 39 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [0,1,0,0,0,0|0,1,0]=2 40 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [0,1,0,0,0,0|0,0,0]=1 41 B7R0.10 CCC(=O)C(O)CC YMDB00804 [0,1,0,0,0,0|3,0,0]=4 42 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,1,0,0,0,0|0,1,1]=3 43 B7R0.16 CC(C(=O)O)C(=O)O YMDB01567 [0,1,0,0,0,0|1,1,1]=4 44 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,1,0,0,0,0|2,0,1]=4 45 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,1,0,0,0,0|2,0,0]=3 46 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,1,0,0,0,0|1,0,0]=2 47 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,1,0,0,0,0|1,0,0]=2 48 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [0,1,0,0,0,0|0,1,0]=2 49 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [0,1,0,0,0,0|0,1,0]=2 50 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [0,1,0,0,0,0|0,1,0]=2 51 B4R0.1 CC(=O)C=O YMDB00170 [2,0,0,0,0,0|1,0,1]=4 52 B4R0.1 CC(=O)CN YMDB00892 [2,0,0,0,0,0|1,0,0]=3 53 B4R0.1 CC(C)C=O YMDB00482 [2,0,0,0,0,0|1,0,0]=3 54 B4R0.1 CC(C)CO YMDB00573 [2,0,0,0,0,0|1,0,1]=4 55 B4R0.1 CC(O)CO YMDB01405 [2,0,0,0,0,0|1,0,1]=4 56 B4R0.1 CCC(=O)O YMDB00857 [2,0,0,0,0,0|0,0,0]=2 57 B4R0.1 CN(C)C=O YMDB01396 [2,0,0,0,0,0|2,0,0]=4 58 B4R0.1 C[C@@H](O)C=O YMDB00111 [2,0,0,0,0,0|1,0,0]=3 59 B4R0.1 C[C@H](O)C=O YMDB00167 [2,0,0,0,0,0|1,0,0]=3 60 B4R0.1 NCC(=O)O YMDB00016 [2,0,0,0,0,0|0,0,0]=2 61 B4R0.1 O=C(O)CO YMDB00807 [2,0,0,0,0,0|0,1,0]=3 62 B4R0.1 O=CC(=O)O YMDB00033 [2,0,0,0,0,0|0,1,1]=4 63 B4R0.2 CCCCO YMDB01386 [2,0,0,0,0,0|1,0,1]=4 64 B4R0.2 CCOC=O YMDB01684 [2,0,0,0,0,0|2,0,0]=4 65 B4R0.2 NCCC=O YMDB00048 [2,0,0,0,0,0|1,0,0]=3 66 B4R0.2 OCCCO YMDB02312 [2,0,0,0,0,0|0,1,1]=4 67 B6R0.1 CCCC(=O)OC YMDB01743 [1,1,0,0,0,0|1,0,0]=3 68 B6R0.2 CC(C)CC(=O)O YMDB01606 [1,1,0,0,0,0|1,0,0]=3 69 B6R0.2 CC(O)CC(=O)O YMDB01561 [1,1,0,0,0,0|0,1,0]=3 70 B6R0.2 O=C(O)CC(=O)O YMDB01566 [1,1,0,0,0,0|0,1,1]=4 71 B6R0.4 CCCCC(=O)O YMDB01484 [1,1,0,0,0,0|1,0,0]=3 72 B6R0.4 CCCOC(C)=O YMDB01390 [1,1,0,0,0,0|2,0,0]=4 73 B6R0.4 NCCCC(=O)O YMDB00335 [1,1,0,0,0,0|1,0,0]=3 74 B6R0.4 O=CCCC(=O)O YMDB00236 [1,1,0,0,0,0|0,1,0]=3 75 B6R0.5 NCCS(=O)(=O)O YMDB00772 [1,1,0,0,0,0|2,0,0]=4 76 B6R0.8 CC(N)(CO)CO YMDB01327 [1,1,0,0,0,0|0,1,1]=4 77 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O YMDB00853 [0,1,0,0,0,1|2,0,0]=4 78 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O YMDB01571 [0,1,0,0,0,1|2,0,0]=4 79 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [0,1,0,0,0,1|2,0,0]=4 80 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O YMDB00038 [0,1,0,0,0,1|2,0,0]=4 81 B8R0.2 N[C@H](C(=O)O)[C@H](O)CO YMDB00494 [0,1,0,0,0,1|1,1,0]=4 82 B8R0.23 N[C@@H](CC(=O)O)C(=O)O YMDB00896 [0,1,0,0,0,1|0,1,1]=4 83 B8R0.3 CCOC(=O)C(C)CC YMDB01353 [0,2,0,0,0,0|2,0,0]=4 84 B8R0.8 CCCC[C@H](N)C(=O)O YMDB01001 [0,2,0,0,0,0|1,0,0]=3 85 B8R0.8 CSCCC(=O)C(=O)O YMDB00421 [0,2,0,0,0,0|1,0,1]=4 86 B8R0.8 CSCC[C@@H](N)C(=O)O YMDB00816 [0,2,0,0,0,0|0,0,0]=2 87 B8R0.8 CSCC[C@H](N)C(=O)O YMDB00318 [0,2,0,0,0,0|0,0,0]=2 88 B8R0.8 NCCC[C@H](N)C(=O)O YMDB00353 [0,2,0,0,0,0|1,0,0]=3 89 B8R0.8 N[C@@H](CCC=O)C(=O)O YMDB00918 [0,2,0,0,0,0|0,1,0]=3 90 B8R0.27 CC(C)(O)[C@@H](O)C(=O)O YMDB00063 [0,2,0,0,0,0|1,1,0]=4 91 B6R1.2 O=C1CCCO1 YMDB01418 [1,0,0,1,0,0|1,0,0]=3 92 B8R1.7 O=C(O)C1CCC=N1 YMDB00243 [0,1,0,1,0,0|1,0,1]=4 93 B8R1.7 O=C(O)[C@@H]1CCCN1 YMDB00378 [0,1,0,1,0,0|1,0,0]=3 94 B8R1.7 O=C(O)[C@H]1CCCN1 YMDB00903 [0,1,0,1,0,0|1,0,0]=3 95 B8R0.9 N#CC(N)CCC(=O)O YMDB00784 [0,0,0,0,0,2|1,0,1]=4