0 B6R1.2 O=C1CCCO1 YMDB01418 [1,0,0,0,0,0|0,0,0]=1 1 B8R1.1 CC1=CC=C(C=O)O1 YMDB01435 [0,1,0,0,0,0|0,0,3]=4 2 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [0,1,0,0,0,0|0,0,0]=1 3 B8R1.18 CC1OC(C)C(C)O1 YMDB01362 [0,1,0,0,0,0|2,0,1]=4 4 B8R1.50 CC1=C(O)C(=O)CC1 YMDB01663 [0,1,0,0,0,0|1,0,1]=3 5 B6R0.1 CCC(C)CCO YMDB01428 [0,0,1,0,0,0|1,0,2]=4 6 B6R0.1 CCCC(=O)OC YMDB01743 [0,0,1,0,0,0|2,0,0]=3 7 B6R0.1 CCOC(=O)CC YMDB01331 [0,0,1,0,0,0|0,0,0]=1 8 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,0,1,0,0,0|2,0,0]=3 9 B6R0.2 CC(C)SC(C)C YMDB01478 [0,0,1,0,0,0|1,1,1]=4 10 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,0,1,0,0,0|3,0,0]=4 11 B6R0.4 CC(C)CCCO YMDB01348 [0,0,1,0,0,0|1,0,2]=4 12 B6R0.4 CCCCC(=O)O YMDB01484 [0,0,1,0,0,0|0,0,0]=1 13 B6R0.4 CCCCC(C)O YMDB01793 [0,0,1,0,0,0|1,0,1]=3 14 B6R0.4 CCCOC(C)=O YMDB01390 [0,0,1,0,0,0|2,0,0]=3 15 B6R0.4 NCCCC(=O)O YMDB00335 [0,0,1,0,0,0|1,0,0]=2 16 B6R0.4 O=CCCC(=O)O YMDB00236 [0,0,1,0,0,0|1,0,1]=3 17 B5R0.1 CC(C)CC=O YMDB00499 [1,0,1,0,0,0|1,0,0]=3 18 B5R0.1 CC(C)CCO YMDB00570 [1,0,1,0,0,0|1,0,1]=4 19 B5R0.1 CCCC(=O)O YMDB01392 [1,0,1,0,0,0|0,0,0]=2 20 B5R0.1 CCCC([O-])=S YMDB01781 [1,0,1,0,0,0|0,1,1]=4 21 B5R0.1 CCOC(C)=O YMDB00569 [1,0,1,0,0,0|0,0,0]=2 22 B5R0.1 NCCC(=O)O YMDB00195 [1,0,1,0,0,0|1,0,0]=3 23 B5R0.2 CCCCCO YMDB01470 [1,0,1,0,0,0|0,0,1]=3 24 B5R0.2 CCSSCC YMDB01671 [1,0,1,0,0,0|1,1,0]=4 25 B5R0.2 CSCCC=O YMDB01466 [1,0,1,0,0,0|1,0,0]=3 26 B5R0.2 CSCCCO YMDB01427 [1,0,1,0,0,0|1,0,1]=4 27 B5R0.2 NCCCC=O YMDB00587 [1,0,1,0,0,0|1,0,0]=3 28 B5R0.3 CCC(C)C=O YMDB00485 [1,0,1,0,0,0|0,0,0]=2 29 B5R0.3 CCC(C)CO YMDB00567 [1,0,1,0,0,0|0,0,2]=4 30 B5R0.3 O=C(CO)CO YMDB00018 [1,0,1,0,0,0|2,0,0]=4 31 B5R0.3 O=C[C@H](O)CO YMDB00575 [1,0,1,0,0,0|2,0,0]=4 32 B7R0.3 CCC(=O)CCSC YMDB01450 [0,1,1,0,0,0|1,0,0]=3 33 B7R0.3 COC(=O)CCSC YMDB01750 [0,1,1,0,0,0|2,0,0]=4 34 B7R0.5 C=C(C)C(=O)OCC YMDB01685 [0,1,1,0,0,0|0,0,1]=3 35 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,1,1,0,0,0|1,0,1]=4 36 B7R0.5 CCOC(=O)C(C)O YMDB01429 [0,1,1,0,0,0|0,0,0]=2 37 B7R0.7 CCCC(=O)OCC YMDB01385 [0,1,1,0,0,0|0,0,0]=2 38 B7R0.7 CCOC(C)OCC YMDB01369 [0,1,1,0,0,0|1,0,1]=4 39 B7R0.10 CCC(=O)C(O)CC YMDB00804 [0,1,1,0,0,0|1,0,0]=3 40 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [0,1,1,0,0,0|1,0,0]=3 41 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,1,1,0,0,0|2,0,0]=4 42 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,1,1,0,0,0|2,0,0]=4 43 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,1,1,0,0,0|2,0,0]=4 44 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,1,1,0,0,0|2,0,0]=4 45 B7R0.4 CC(=O)NCCC=O YMDB00315 [0,1,1,0,0,0|0,0,2]=4 46 B7R0.4 CCCCCC(=O)O YMDB01424 [0,1,1,0,0,0|0,0,0]=2 47 B7R0.4 CCCCCC(C)=O YMDB01337 [0,1,1,0,0,0|1,0,0]=3 48 B7R0.4 CCCCCC(C)O YMDB01343 [0,1,1,0,0,0|1,0,1]=4 49 B7R0.6 CC(=O)OCC(C)C YMDB00572 [0,1,1,0,0,0|2,0,0]=4 50 B7R0.6 CC(=O)OCC(C)C YMDB01589 [0,1,1,0,0,0|2,0,0]=4 51 B7R0.6 O=C(O)CCC(=O)O YMDB00338 [0,1,1,0,0,0|1,0,1]=4 52 B7R1.1 OCC1CCCC1 YMDB01361 [1,1,0,0,0,0|1,0,1]=4 53 B7R1.4 CC1SCCC1=O YMDB01467 [1,1,0,0,0,0|2,0,0]=4 54 B9R1.3 CC1=C(O)C(=O)CCO1 YMDB01673 [0,1,0,0,0,1|1,0,1]=4 55 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 YMDB00107 [0,2,0,0,0,0|1,0,1]=4 56 B9R1.37 CC1=C(O)C(=O)OC1C YMDB01572 [0,2,0,0,0,0|0,0,2]=4 57 B9R1.138 CC1(C)COC(=O)C1=O YMDB00856 [0,2,0,0,0,0|2,0,0]=4 58 B9R1.138 CC1(C)COC(=O)[C@@H]1O YMDB00796 [0,2,0,0,0,0|2,0,0]=4 59 B5R0.5 CC(=O)C(C)=O YMDB00367 [0,0,1,0,1,0|1,0,1]=4 60 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [0,0,1,0,1,0|1,0,0]=3 61 B5R0.5 CC(C)C(=O)O YMDB01320 [0,0,1,0,1,0|1,0,0]=3 62 B5R0.5 CC(C)C(C)O YMDB01346 [0,0,1,0,1,0|0,0,2]=4 63 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [0,0,1,0,1,0|2,0,0]=4 64 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [0,0,1,0,1,0|2,0,0]=4 65 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [0,0,1,0,1,0|2,0,0]=4 66 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [0,0,1,0,1,0|2,0,0]=4