0 B5R0.3 CCC(C)C=O YMDB00485 [0,0,0,0,0,0|0,0,2]=2 1 B5R0.3 CCC(C)CO YMDB00567 [0,0,0,0,0,0|0,0,0]=0 2 B5R0.3 CCC(O)CO YMDB02307 [0,0,0,0,0,0|1,0,0]=1 3 B5R0.3 O=C(CO)CO YMDB00018 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.3 O=C[C@H](O)CO YMDB00575 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.3 OCC(O)CO YMDB00283 [0,0,0,0,0,0|2,0,0]=2 6 B4R0.1 CC(=O)CN YMDB00892 [1,0,0,0,0,0|1,0,2]=4 7 B4R0.1 CC(C)C=O YMDB00482 [1,0,0,0,0,0|0,0,2]=3 8 B4R0.1 CC(C)CO YMDB00573 [1,0,0,0,0,0|0,0,0]=1 9 B4R0.1 CC(O)CO YMDB01405 [1,0,0,0,0,0|1,0,0]=2 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|1,0,2]=4 12 B4R0.1 C[C@@H](O)C=O YMDB00111 [1,0,0,0,0,0|1,0,1]=3 13 B4R0.1 C[C@H](O)C=O YMDB00167 [1,0,0,0,0,0|1,0,1]=3 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 B4R0.2 C=COCC YMDB01335 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.2 CCCCO YMDB01386 [1,0,0,0,0,0|0,0,0]=1 18 B4R0.2 CCOC=O YMDB01684 [1,0,0,0,0,0|1,0,2]=4 19 B4R0.2 CCSCC YMDB01672 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.2 CSCCO YMDB01590 [1,0,0,0,0,0|1,0,0]=2 21 B4R0.2 CSCSC YMDB01436 [1,0,0,0,0,0|3,0,0]=4 22 B4R0.2 NCCC=O YMDB00048 [1,0,0,0,0,0|1,0,2]=4 23 B4R0.2 NCCCN YMDB00042 [1,0,0,0,0,0|2,0,0]=3 24 B4R0.2 OCCCO YMDB02312 [1,0,0,0,0,0|1,0,0]=2 25 B6R0.1 CCC(C)CCO YMDB01428 [0,1,0,0,0,0|0,0,0]=1 26 B6R0.1 CCOC(=O)CC YMDB01331 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,1,0,0,0,0|1,0,1]=3 28 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,1,0,0,0,0|1,0,2]=4 29 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,1,0,0,0,0|0,0,1]=2 30 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,1,0,0,0,0|1,0,1]=3 31 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,1,0,0,0,0|1,0,1]=3 32 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,1,0,0,0,0|1,0,1]=3 33 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [0,1,0,0,0,0|2,0,1]=4 34 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [0,1,0,0,0,0|2,0,1]=4 36 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [0,1,0,0,0,0|2,0,1]=4 37 B6R0.3 O=C(O)C(O)CO YMDB02321 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.8 CC(N)(CO)CO YMDB01327 [0,1,0,0,0,0|1,0,0]=2 40 B3R0.1 C#CCO YMDB01377 [2,0,0,0,0,0|0,0,2]=4 41 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|0,0,2]=4 42 B3R0.1 CCCO YMDB01395 [2,0,0,0,0,0|0,0,0]=2 43 B3R0.1 NCCO YMDB00009 [2,0,0,0,0,0|1,0,0]=3 44 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|1,0,1]=4 45 B3R0.1 OCCO YMDB01564 [2,0,0,0,0,0|1,0,0]=3 46 B3R0.2 CC(=O)O YMDB00056 [2,0,0,0,0,0|1,0,1]=4 47 B3R0.2 CC(C)O YMDB01718 [2,0,0,0,0,0|0,0,0]=2 48 B5R0.1 CC(C)=CCS YMDB01604 [1,1,0,0,0,0|0,0,2]=4 49 B5R0.1 CC(C)CC=O YMDB00499 [1,1,0,0,0,0|0,0,1]=3 50 B5R0.1 CC(C)CCO YMDB00570 [1,1,0,0,0,0|0,0,0]=2 51 B5R0.1 CCCC(=O)O YMDB01392 [1,1,0,0,0,0|1,0,1]=4 52 B5R0.1 CCOC(C)=O YMDB00569 [1,1,0,0,0,0|0,0,2]=4 53 B5R0.1 NCCC(=O)O YMDB00195 [1,1,0,0,0,0|1,0,1]=4 54 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,1,0,0,0,0|0,0,1]=3 55 B5R0.5 CC(C)C(=O)O YMDB01320 [1,1,0,0,0,0|0,0,1]=3 56 B5R0.5 CC(C)C(C)O YMDB01346 [1,1,0,0,0,0|0,0,0]=2 57 B5R0.5 CC(O)C(C)O YMDB01407 [1,1,0,0,0,0|0,0,0]=2 58 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,1,0,0,0,0|1,0,1]=4 59 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,1,0,0,0,0|1,0,1]=4 60 B5R0.5 C[C@@H](O)[C@@H](C)O YMDB00413 [1,1,0,0,0,0|0,0,0]=2 61 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,1,0,0,0,0|1,0,1]=4 62 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,1,0,0,0,0|1,0,1]=4 63 B5R0.2 CCCCCO YMDB01470 [1,1,0,0,0,0|0,0,0]=2 64 B5R0.2 CCSSCC YMDB01671 [1,1,0,0,0,0|2,0,0]=4 65 B5R0.2 CSCCC=O YMDB01466 [1,1,0,0,0,0|0,0,2]=4 66 B5R0.2 CSCCCO YMDB01427 [1,1,0,0,0,0|0,0,0]=2 67 B5R0.2 NCCCC=O YMDB00587 [1,1,0,0,0,0|0,0,2]=4 68 B5R0.2 NCCCCN YMDB00132 [1,1,0,0,0,0|1,0,0]=3 69 B7R0.5 CCCC(O)C(=O)O YMDB01559 [0,2,0,0,0,0|1,0,1]=4 70 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [0,2,0,0,0,0|1,0,1]=4 71 B7R0.5 CCOC(=O)C(C)O YMDB01429 [0,2,0,0,0,0|1,0,1]=4 72 B7R0.5 NC(CCS)C(=O)O YMDB00371 [0,2,0,0,0,0|1,0,1]=4 73 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [0,2,0,0,0,0|1,0,1]=4 74 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [0,2,0,0,0,0|1,0,1]=4 75 B7R0.7 CCCC(S)CCO YMDB01417 [0,2,0,0,0,0|1,0,0]=3 76 B7R0.7 CCOC(C)OCC YMDB01369 [0,2,0,0,0,0|1,0,0]=3 77 B7R0.10 CCC(=O)C(O)CC YMDB00804 [0,2,0,0,0,0|1,0,1]=4 78 B7R0.16 CC(C)C(C)C(C)C YMDB01344 [0,2,0,0,0,0|1,0,0]=3 79 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,2,0,0,0,0|1,0,1]=4 80 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,2,0,0,0,0|1,0,1]=4 81 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,2,0,0,0,0|1,0,1]=4 82 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [0,2,0,0,0,0|1,0,1]=4 83 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [0,2,0,0,0,0|1,0,1]=4 84 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [0,2,0,0,0,0|1,0,1]=4 85 B5R1.1 C1CSCN1 YMDB01400 [1,0,0,1,0,0|1,1,0]=4 86 B7R1.1 OCC1CCCC1 YMDB01361 [0,1,0,1,0,0|0,0,0]=2 87 B7R1.2 C[C@@H]1SS[C@H](C)S1 YMDB01456 [0,1,0,1,0,0|1,1,0]=4 88 B7R1.3 CC1SCCSS1 YMDB01497 [0,1,0,1,0,0|1,1,0]=4 89 B7R1.3 OC1CCCCC1 YMDB01398 [0,1,0,1,0,0|2,0,0]=4 90 B7R1.4 CC1SCCC1=O YMDB01467 [0,1,0,1,0,0|0,0,2]=4