0 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,0,0,0,0,0|3,0,0]=3 2 B6R0.2 NC(=O)NC(=O)O YMDB00124 [0,0,0,0,0,0|4,0,0]=4 3 B6R0.2 O=C(O)CC(=O)O YMDB01566 [0,0,0,0,0,0|4,0,0]=4 4 B5R0.1 CC(C)CC=O YMDB00499 [1,0,0,0,0,0|1,0,0]=2 5 B5R0.1 CC(C)CCO YMDB00570 [1,0,0,0,0,0|1,0,2]=4 6 B5R0.1 CCCC(=O)O YMDB01392 [1,0,0,0,0,0|2,0,0]=3 7 B5R0.1 CCCC([O-])=S YMDB01781 [1,0,0,0,0,0|2,0,1]=4 8 B5R0.1 CCOC(C)=O YMDB00569 [1,0,0,0,0,0|3,0,0]=4 9 B5R0.1 NCCC(=O)O YMDB00195 [1,0,0,0,0,0|3,0,0]=4 10 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [0,1,0,0,0,0|2,0,0]=3 11 B7R0.9 C[N+](C)(C)CC(=O)[O-] YMDB01516 [0,1,0,0,0,0|1,0,1]=3 12 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,1,0,0,0,0|3,0,0]=4 13 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,1,0,0,0,0|2,0,1]=4 14 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,1,0,0,0,0|2,0,0]=3 15 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,1,0,0,0,0|2,0,0]=3 16 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,1,0,0,0,0|2,0,0]=3 17 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [0,1,0,0,0,0|3,0,0]=4 18 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [0,1,0,0,0,0|3,0,0]=4 19 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [0,1,0,0,0,0|3,0,0]=4 20 B5R0.5 CC(=O)C(=O)O YMDB00175 [0,0,0,0,1,0|3,0,0]=4 21 B5R0.5 CC(=O)C(C)=O YMDB00367 [0,0,0,0,1,0|3,0,0]=4 22 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [0,0,0,0,1,0|3,0,0]=4 23 B5R0.5 CC(C)C(=O)O YMDB01320 [0,0,0,0,1,0|2,0,0]=3 24 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [0,0,0,0,1,0|3,0,0]=4 25 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [0,0,0,0,1,0|3,0,0]=4 26 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [0,0,0,0,1,0|3,0,0]=4 27 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [0,0,0,0,1,0|3,0,0]=4 28 B7R0.6 CC(=O)OCC(C)C YMDB00572 [0,0,0,0,0,1|2,0,0]=3 29 B7R0.6 CC(=O)OCC(C)C YMDB01589 [0,0,0,0,0,1|2,0,0]=3 30 B4R0.1 CC(=O)C=O YMDB00170 [2,0,0,0,0,0|2,0,0]=4 31 B4R0.1 CC(=O)CN YMDB00892 [2,0,0,0,0,0|1,0,0]=3 32 B4R0.1 CC(C)C=O YMDB00482 [2,0,0,0,0,0|1,0,0]=3 33 B4R0.1 CC(C)CO YMDB00573 [2,0,0,0,0,0|1,0,1]=4 34 B4R0.1 CCC(=O)O YMDB00857 [2,0,0,0,0,0|1,0,0]=3 35 B4R0.1 CN(C)C=O YMDB01396 [2,0,0,0,0,0|0,0,0]=2 36 B4R0.1 C[C@@H](O)C=O YMDB00111 [2,0,0,0,0,0|2,0,0]=4 37 B4R0.1 C[C@H](O)C=O YMDB00167 [2,0,0,0,0,0|2,0,0]=4 38 B4R0.1 NCC(=O)O YMDB00016 [2,0,0,0,0,0|1,0,0]=3 39 B4R0.1 O=C(O)CO YMDB00807 [2,0,0,0,0,0|2,0,0]=4 40 B4R0.2 CCOC=O YMDB01684 [2,0,0,0,0,0|2,0,0]=4 41 B4R0.2 NCCC=O YMDB00048 [2,0,0,0,0,0|2,0,0]=4 42 B6R0.1 CCCC(=O)OC YMDB01743 [1,1,0,0,0,0|2,0,0]=4 43 B6R0.3 CCC(C)C(=O)O YMDB01587 [1,1,0,0,0,0|2,0,0]=4 44 B6R0.3 CCC(O)C(=O)O YMDB00441 [1,1,0,0,0,0|2,0,0]=4 45 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [1,1,0,0,0,0|2,0,0]=4 46 B6R0.4 CCCCC(=O)O YMDB01484 [1,1,0,0,0,0|2,0,0]=4 47 B6R0.4 CCCOC(C)=O YMDB01390 [1,1,0,0,0,0|2,0,0]=4 48 B6R0.4 NCCCC(=O)O YMDB00335 [1,1,0,0,0,0|2,0,0]=4 49 B8R0.9 C=CC(=O)OCC(C)C YMDB01746 [0,1,0,0,0,1|2,0,0]=4 50 B8R0.9 CCC(C)COC(C)=O YMDB00568 [0,1,0,0,0,1|2,0,0]=4 51 B8R0.23 CC(C)CC(=O)C(=O)O YMDB00388 [0,1,0,0,0,1|2,0,0]=4 52 B8R0.23 CC(C)CC(O)C(=O)O YMDB02318 [0,1,0,0,0,1|2,0,0]=4 53 B8R0.23 CC(C)C[C@@H](N)C(=O)O YMDB00997 [0,1,0,0,0,1|2,0,0]=4 54 B8R0.23 CC(C)C[C@H](N)C(=O)O YMDB00387 [0,1,0,0,0,1|2,0,0]=4 55 B8R0.2 CCC(C)C(C)C(=O)[O-] YMDB01749 [0,2,0,0,0,0|2,0,0]=4 56 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O YMDB00853 [0,2,0,0,0,0|2,0,0]=4 57 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O YMDB01571 [0,2,0,0,0,0|2,0,0]=4 58 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O YMDB00038 [0,2,0,0,0,0|2,0,0]=4 59 B8R0.5 CCOC(=O)CC(C)C YMDB01334 [0,2,0,0,0,0|2,0,0]=4 60 B8R0.27 CC(C)(O)[C@@H](O)C(=O)O YMDB00063 [0,2,0,0,0,0|2,0,0]=4 61 B8R0.27 CC(C)(O)[C@@H](O)C(=O)[O-] YMDB01070 [0,2,0,0,0,0|2,0,0]=4 62 B6R1.2 O=C1CCCO1 YMDB01418 [1,0,0,1,0,0|2,0,0]=4 63 B8R0.28 CC(=O)CCC=C(C)C YMDB00877 [0,0,0,0,0,2|2,0,0]=4 64 B8R0.28 CC(=O)OCCC(C)C YMDB00571 [0,0,0,0,0,2|2,0,0]=4