0 B5R0.3 CCC(C)C=O YMDB00485 [0,0,0,0,0,0|0,0,0]=0 1 B5R0.3 CCC(C)CO YMDB00567 [0,0,0,0,0,0|0,0,2]=2 2 B5R0.3 CCC(O)CO YMDB02307 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.3 O=C[C@H](O)CO YMDB00575 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.3 OCC(O)CO YMDB00283 [0,0,0,0,0,0|2,0,2]=4 5 B4R0.1 CC(=O)C=O YMDB00170 [1,0,0,0,0,0|1,0,1]=3 6 B4R0.1 CC(=O)CN YMDB00892 [1,0,0,0,0,0|1,0,1]=3 7 B4R0.1 CC(C)C=O YMDB00482 [1,0,0,0,0,0|0,0,0]=1 8 B4R0.1 CC(C)CO YMDB00573 [1,0,0,0,0,0|0,0,2]=3 9 B4R0.1 CC(O)CO YMDB01405 [1,0,0,0,0,0|1,0,1]=3 10 B4R0.1 CCC(=O)O YMDB00857 [1,0,0,0,0,0|1,0,1]=3 11 B4R0.1 CN(C)C=O YMDB01396 [1,0,0,0,0,0|1,0,0]=2 12 B4R0.1 C[C@@H](O)C=O YMDB00111 [1,0,0,0,0,0|1,0,0]=2 13 B4R0.1 C[C@H](O)C=O YMDB00167 [1,0,0,0,0,0|1,0,0]=2 14 B4R0.1 NCC(=O)O YMDB00016 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 O=C(O)CO YMDB00807 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 O=CC(=O)O YMDB00033 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.2 C=COCC YMDB01335 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.2 CCCCO YMDB01386 [1,0,0,0,0,0|0,0,2]=3 19 B4R0.2 CCOC=O YMDB01684 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.2 CCSCC YMDB01672 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.2 CSCCO YMDB01590 [1,0,0,0,0,0|1,0,2]=4 22 B4R0.2 CSCSC YMDB01436 [1,0,0,0,0,0|3,0,0]=4 23 B4R0.2 NCCC=O YMDB00048 [1,0,0,0,0,0|1,0,0]=2 24 B4R0.2 NCCCN YMDB00042 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.2 OCCCO YMDB02312 [1,0,0,0,0,0|1,0,2]=4 26 B6R0.1 CCC(C)CCO YMDB01428 [0,1,0,0,0,0|0,0,2]=3 27 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,1,0,0,0,0|1,0,0]=2 28 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,1,0,0,0,0|1,0,1]=3 29 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,1,0,0,0,0|1,0,1]=3 30 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,1,0,0,0,0|0,0,0]=1 31 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,1,0,0,0,0|1,0,0]=2 32 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,1,0,0,0,0|1,0,0]=2 33 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,1,0,0,0,0|1,0,0]=2 34 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [0,1,0,0,0,0|2,0,0]=3 36 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [0,1,0,0,0,0|2,0,0]=3 37 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [0,1,0,0,0,0|2,0,0]=3 39 B6R0.3 O=C(O)C(O)CO YMDB02321 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [0,1,0,0,0,0|2,0,0]=3 41 B6R0.8 CC(N)(CO)CO YMDB01327 [0,1,0,0,0,0|1,0,2]=4 42 B3R0.1 C=CC=O YMDB00812 [2,0,0,0,0,0|0,0,2]=4 43 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|0,0,0]=2 44 B3R0.1 CCCO YMDB01395 [2,0,0,0,0,0|0,0,1]=3 45 B3R0.1 NCC=O YMDB00771 [2,0,0,0,0,0|1,0,0]=3 46 B3R0.1 NCCO YMDB00009 [2,0,0,0,0,0|1,0,1]=4 47 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|1,0,0]=3 48 B3R0.1 OCCO YMDB01564 [2,0,0,0,0,0|1,0,1]=4 49 B3R0.2 CC(=O)O YMDB00056 [2,0,0,0,0,0|1,0,1]=4 50 B3R0.2 CC(C)O YMDB01718 [2,0,0,0,0,0|0,0,1]=3 51 B3R0.2 CC(N)=O YMDB01563 [2,0,0,0,0,0|1,0,1]=4 52 B5R0.1 CC(C)=CCS YMDB01604 [1,1,0,0,0,0|0,1,1]=4 53 B5R0.1 CC(C)CC=O YMDB00499 [1,1,0,0,0,0|0,0,0]=2 54 B5R0.1 CC(C)CCO YMDB00570 [1,1,0,0,0,0|0,0,1]=3 55 B5R0.1 CCCC(=O)O YMDB01392 [1,1,0,0,0,0|1,0,1]=4 56 B5R0.1 CCOC(C)=O YMDB00569 [1,1,0,0,0,0|0,0,1]=3 57 B5R0.1 NCCC(=O)O YMDB00195 [1,1,0,0,0,0|1,0,1]=4 58 B5R0.5 CC(=O)C(=O)O YMDB00175 [1,1,0,0,0,0|1,0,1]=4 59 B5R0.5 CC(=O)C(C)=O YMDB00367 [1,1,0,0,0,0|0,0,2]=4 60 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,1,0,0,0,0|0,0,1]=3 61 B5R0.5 CC(C)C(=O)O YMDB01320 [1,1,0,0,0,0|0,0,0]=2 62 B5R0.5 CC(C)C(C)O YMDB01346 [1,1,0,0,0,0|0,0,1]=3 63 B5R0.5 CC(O)C(C)O YMDB01407 [1,1,0,0,0,0|0,0,1]=3 64 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,1,0,0,0,0|1,0,0]=3 65 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,1,0,0,0,0|1,0,0]=3 66 B5R0.5 C[C@@H](O)[C@@H](C)O YMDB00413 [1,1,0,0,0,0|0,0,1]=3 67 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,1,0,0,0,0|1,0,0]=3 68 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,1,0,0,0,0|1,0,0]=3 69 B5R0.2 CCCCCO YMDB01470 [1,1,0,0,0,0|0,0,2]=4 70 B5R0.2 CSCCC=O YMDB01466 [1,1,0,0,0,0|0,0,0]=2 71 B5R0.2 CSCCCO YMDB01427 [1,1,0,0,0,0|0,0,2]=4 72 B5R0.2 NCCCC=O YMDB00587 [1,1,0,0,0,0|0,0,0]=2 73 B5R0.2 NCCCCN YMDB00132 [1,1,0,0,0,0|1,0,1]=4 74 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,2,0,0,0,0|1,0,1]=4 75 B7R0.5 CCCC(O)C(=O)O YMDB01559 [0,2,0,0,0,0|1,0,0]=3 76 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [0,2,0,0,0,0|1,0,0]=3 77 B7R0.5 NC(CCS)C(=O)O YMDB00371 [0,2,0,0,0,0|1,0,0]=3 78 B7R0.5 N[C@@H](CC=O)C(=O)O YMDB00034 [0,2,0,0,0,0|1,0,1]=4 79 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [0,2,0,0,0,0|1,0,0]=3 80 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [0,2,0,0,0,0|1,0,0]=3 81 B7R0.7 CCOC(C)OCC YMDB01369 [0,2,0,0,0,0|1,0,1]=4 82 B7R0.10 CCC(=O)C(O)CC YMDB00804 [0,2,0,0,0,0|1,0,0]=3 83 B7R0.12 C\C=C(/C=O)CSC YMDB01485 [0,2,0,0,0,0|0,0,1]=3 84 B7R0.15 CC=C(CC)C(=O)[O-] YMDB01379 [0,2,0,0,0,0|0,0,1]=3 85 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,2,0,0,0,0|1,0,1]=4 86 B7R0.16 CC(C(=O)O)C(=O)O YMDB01567 [0,2,0,0,0,0|1,0,1]=4 87 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,2,0,0,0,0|1,0,1]=4 88 B7R0.16 CC(C)C(C)C(C)C YMDB01344 [0,2,0,0,0,0|1,0,1]=4 89 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,2,0,0,0,0|1,0,0]=3 90 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,2,0,0,0,0|1,0,0]=3 91 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,2,0,0,0,0|1,0,0]=3 92 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [0,2,0,0,0,0|1,0,0]=3 93 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [0,2,0,0,0,0|1,0,0]=3 94 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [0,2,0,0,0,0|1,0,0]=3 95 B7R1.1 OCC1CCCC1 YMDB01361 [0,1,0,1,0,0|0,0,2]=4 96 B7R1.2 C[C@@H]1SS[C@H](C)S1 YMDB01456 [0,1,0,1,0,0|1,1,0]=4 97 B7R1.3 CC1SCCSS1 YMDB01497 [0,1,0,1,0,0|1,1,0]=4 98 B7R1.4 CC1SCCC1=O YMDB01467 [0,1,0,1,0,0|0,0,0]=2