0 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,0,0,0,0,0|0,0,0]=0 1 B6R0.2 CC(C)SC(C)C YMDB01478 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,0,0,0,0,0|1,0,0]=1 3 B6R0.2 NC(=O)NC(=O)O YMDB00124 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.2 O=C(O)CC(=O)O YMDB01566 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.1 CC(C)CC=O YMDB00499 [1,0,0,0,0,0|0,0,0]=1 6 B5R0.1 CC(C)CCO YMDB00570 [1,0,0,0,0,0|0,0,1]=2 7 B5R0.1 CCCC(=O)O YMDB01392 [1,0,0,0,0,0|0,0,0]=1 8 B5R0.1 CCCC([O-])=S YMDB01781 [1,0,0,0,0,0|0,1,1]=3 9 B5R0.1 CCOC(C)=O YMDB00569 [1,0,0,0,0,0|2,0,0]=3 10 B5R0.1 NCCC(=O)O YMDB00195 [1,0,0,0,0,0|1,0,0]=2 11 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [0,1,0,0,0,0|1,0,0]=2 12 B7R0.9 C[N+](C)(C)CC(=O)[O-] YMDB01516 [0,1,0,0,0,0|1,0,1]=3 13 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,1,0,0,0,0|1,0,1]=3 14 B7R0.16 CC(C(=O)O)C(=O)O YMDB01567 [0,1,0,0,0,0|2,0,1]=4 15 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,1,0,0,0,0|0,0,1]=2 16 B7R0.16 CC(C)C(C)C(C)C YMDB01344 [0,1,0,0,0,0|2,0,1]=4 17 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,1,0,0,0,0|0,0,0]=1 18 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,1,0,0,0,0|0,0,0]=1 19 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,1,0,0,0,0|0,0,0]=1 20 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [0,1,0,0,0,0|1,0,0]=2 21 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [0,1,0,0,0,0|1,0,0]=2 22 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [0,1,0,0,0,0|1,0,0]=2 23 B5R0.5 CC(=O)C(=O)O YMDB00175 [0,0,0,0,1,0|1,0,1]=3 24 B5R0.5 CC(=O)C(C)=O YMDB00367 [0,0,0,0,1,0|2,0,1]=4 25 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [0,0,0,0,1,0|2,0,0]=3 26 B5R0.5 CC(C)C(=O)O YMDB01320 [0,0,0,0,1,0|0,0,0]=1 27 B5R0.5 CC(C)C(C)O YMDB01346 [0,0,0,0,1,0|1,0,1]=3 28 B5R0.5 CC(O)C(C)O YMDB01407 [0,0,0,0,1,0|2,0,1]=4 29 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [0,0,0,0,1,0|1,0,0]=2 30 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [0,0,0,0,1,0|1,0,0]=2 31 B5R0.5 C[C@@H](O)[C@@H](C)O YMDB00413 [0,0,0,0,1,0|2,0,1]=4 32 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [0,0,0,0,1,0|1,0,0]=2 33 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [0,0,0,0,1,0|1,0,0]=2 34 B7R0.6 CC(=O)OCC(C)C YMDB00572 [0,0,0,0,0,1|1,0,0]=2 35 B7R0.6 CC(=O)OCC(C)C YMDB01589 [0,0,0,0,0,1|1,0,0]=2 36 B7R0.6 O=C(O)CCC(=O)O YMDB00338 [0,0,0,0,0,1|2,0,1]=4 37 B4R0.1 CC(=O)C=O YMDB00170 [2,0,0,0,0,0|1,0,1]=4 38 B4R0.1 CC(=O)CN YMDB00892 [2,0,0,0,0,0|2,0,0]=4 39 B4R0.1 CC(C)C=O YMDB00482 [2,0,0,0,0,0|0,0,0]=2 40 B4R0.1 CC(C)CO YMDB00573 [2,0,0,0,0,0|0,0,0]=2 41 B4R0.1 CC(O)CO YMDB01405 [2,0,0,0,0,0|1,0,0]=3 42 B4R0.1 CCC(=O)O YMDB00857 [2,0,0,0,0,0|0,0,0]=2 43 B4R0.1 CN(C)C=O YMDB01396 [2,0,0,0,0,0|1,0,0]=3 44 B4R0.1 C[C@@H](O)C=O YMDB00111 [2,0,0,0,0,0|1,0,0]=3 45 B4R0.1 C[C@H](O)C=O YMDB00167 [2,0,0,0,0,0|1,0,0]=3 46 B4R0.1 NCC(=O)O YMDB00016 [2,0,0,0,0,0|1,0,0]=3 47 B4R0.1 O=C(O)CO YMDB00807 [2,0,0,0,0,0|1,0,0]=3 48 B4R0.1 O=CC(=O)O YMDB00033 [2,0,0,0,0,0|1,0,1]=4 49 B4R0.2 C=COCC YMDB01335 [2,0,0,0,0,0|2,0,0]=4 50 B4R0.2 CCCCO YMDB01386 [2,0,0,0,0,0|0,0,1]=3 51 B4R0.2 CCOC=O YMDB01684 [2,0,0,0,0,0|1,0,0]=3 52 B4R0.2 CSCCO YMDB01590 [2,0,0,0,0,0|1,0,1]=4 53 B4R0.2 NCCC=O YMDB00048 [2,0,0,0,0,0|1,0,0]=3 54 B4R0.2 OCCCO YMDB02312 [2,0,0,0,0,0|1,0,1]=4 55 B6R0.1 CCC(C)CCO YMDB01428 [1,1,0,0,0,0|0,0,1]=3 56 B6R0.1 CCCC(=O)OC YMDB01743 [1,1,0,0,0,0|0,0,0]=2 57 B6R0.1 CCOC(=O)CC YMDB01331 [1,1,0,0,0,0|2,0,0]=4 58 B6R0.3 CC(CN)C(=O)O YMDB01560 [1,1,0,0,0,0|1,0,0]=3 59 B6R0.3 CCC(=O)C(=O)O YMDB00071 [1,1,0,0,0,0|0,0,1]=3 60 B6R0.3 CCC(=O)C(C)=O YMDB01434 [1,1,0,0,0,0|1,0,1]=4 61 B6R0.3 CCC(C)C(=O)O YMDB01587 [1,1,0,0,0,0|0,0,0]=2 62 B6R0.3 CCC(O)C(=O)O YMDB00441 [1,1,0,0,0,0|0,0,0]=2 63 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [1,1,0,0,0,0|0,0,0]=2 64 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [1,1,0,0,0,0|1,0,0]=3 65 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [1,1,0,0,0,0|1,0,1]=4 66 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [1,1,0,0,0,0|1,0,0]=3 67 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [1,1,0,0,0,0|1,0,0]=3 68 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [1,1,0,0,0,0|1,0,0]=3 69 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [1,1,0,0,0,0|1,0,0]=3 70 B6R0.3 O=C(O)C(O)CO YMDB02321 [1,1,0,0,0,0|1,0,0]=3 71 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [1,1,0,0,0,0|1,0,0]=3 72 B6R0.4 CC(C)CCCO YMDB01348 [1,1,0,0,0,0|0,0,1]=3 73 B6R0.4 CCCCC(=O)O YMDB01484 [1,1,0,0,0,0|0,0,0]=2 74 B6R0.4 CCCCC(C)O YMDB01793 [1,1,0,0,0,0|1,0,1]=4 75 B6R0.4 CCCOC(C)=O YMDB01390 [1,1,0,0,0,0|1,0,0]=3 76 B6R0.4 NCCCC(=O)O YMDB00335 [1,1,0,0,0,0|0,0,0]=2 77 B6R0.4 O=CCCC(=O)O YMDB00236 [1,1,0,0,0,0|0,0,1]=3 78 B6R0.5 CCOP(=O)(O)O YMDB02306 [1,1,0,0,0,0|2,0,0]=4 79 B6R0.5 C[N+](C)(C)CCO YMDB00227 [1,1,0,0,0,0|1,0,1]=4 80 B6R0.5 NCCS(=O)(=O)O YMDB00772 [1,1,0,0,0,0|2,0,0]=4 81 B6R0.7 CC(O)C(C)(C)C YMDB01341 [0,1,0,0,1,0|1,0,1]=4 82 B8R0.9 C=CC(=O)OCC(C)C YMDB01746 [0,1,0,0,0,1|1,0,0]=3 83 B8R0.9 CCC(C)COC(C)=O YMDB00568 [0,1,0,0,0,1|1,0,0]=3 84 B8R0.9 N#CC(N)CCC(=O)O YMDB00784 [0,1,0,0,0,1|1,0,1]=4 85 B8R0.9 NCC(=O)CCC(=O)O YMDB00083 [0,1,0,0,0,1|1,0,1]=4 86 B8R0.23 CC(=O)N[C@@H](C)C(=O)O YMDB01758 [0,1,0,0,0,1|1,0,1]=4 87 B8R0.23 CC(=O)N[C@H](C)C(=O)O YMDB00855 [0,1,0,0,0,1|1,0,1]=4 88 B8R0.23 CC(C)CC(=O)C(=O)O YMDB00388 [0,1,0,0,0,1|0,0,0]=2 89 B8R0.23 CC(C)CC(O)C(=O)O YMDB02318 [0,1,0,0,0,1|0,0,0]=2 90 B8R0.23 CC(C)C[C@@H](N)C(=O)O YMDB00997 [0,1,0,0,0,1|0,0,0]=2 91 B8R0.23 CC(C)C[C@H](N)C(=O)O YMDB00387 [0,1,0,0,0,1|0,0,0]=2 92 B8R0.2 CCC(C)C(C)C(=O)[O-] YMDB01749 [0,2,0,0,0,0|0,0,1]=3 93 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O YMDB00853 [0,2,0,0,0,0|0,0,0]=2 94 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O YMDB01571 [0,2,0,0,0,0|0,0,0]=2 95 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [0,2,0,0,0,0|0,0,1]=3 96 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O YMDB00038 [0,2,0,0,0,0|0,0,0]=2 97 B8R0.2 N[C@H](C(=O)O)[C@H](O)CO YMDB00494 [0,2,0,0,0,0|1,0,0]=3 98 B8R0.5 CCOC(=O)CC(C)C YMDB01334 [0,2,0,0,0,0|0,0,0]=2 99 B8R0.5 CCOC(=O)CC(C)O YMDB01425 [0,2,0,0,0,0|1,0,0]=3 100 B8R0.27 CC(C)(O)[C@@H](O)C(=O)O YMDB00063 [0,2,0,0,0,0|0,0,0]=2 101 B8R0.27 CC(C)(O)[C@@H](O)C(=O)[O-] YMDB01070 [0,2,0,0,0,0|0,0,1]=3 102 B8R0.37 CC(=O)C(C)(O)C(=O)O YMDB00394 [0,2,0,0,0,0|1,0,1]=4 103 B8R0.37 CC(=O)[C@](C)(O)C(=O)O YMDB00177 [0,2,0,0,0,0|1,0,1]=4 104 B6R1.2 O=C1CCCO1 YMDB01418 [1,0,0,1,0,0|0,0,0]=2 105 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [0,1,0,1,0,0|2,0,0]=4 106 B8R0.28 CC(=O)CCC=C(C)C YMDB00877 [0,0,0,0,0,2|1,0,1]=4 107 B8R0.28 CC(=O)OCCC(C)C YMDB00571 [0,0,0,0,0,2|1,0,0]=3