0 B4R0.1 CC(=O)C=O YMDB00170 [0,0,0,0,0,0|1,0,1]=2 1 B4R0.1 CC(=O)CN YMDB00892 [0,0,0,0,0,0|2,0,2]=4 2 B4R0.1 CC(C)C=O YMDB00482 [0,0,0,0,0,0|0,0,0]=0 3 B4R0.1 CC(C)CO YMDB00573 [0,0,0,0,0,0|0,0,2]=2 4 B4R0.1 CC(O)CO YMDB01405 [0,0,0,0,0,0|1,0,2]=3 5 B4R0.1 CC=[N+]([O-])[O-] YMDB00370 [0,0,0,0,0,0|4,0,0]=4 6 B4R0.1 CN(C)C=O YMDB01396 [0,0,0,0,0,0|1,0,0]=1 7 B4R0.1 C[C@@H](O)C=O YMDB00111 [0,0,0,0,0,0|1,0,0]=1 8 B4R0.1 C[C@H](O)C=O YMDB00167 [0,0,0,0,0,0|1,0,0]=1 9 B4R0.1 O=CC(=O)O YMDB00033 [0,0,0,0,0,0|2,0,1]=3 10 B3R0.1 C#CCO YMDB01377 [1,0,0,0,0,0|2,0,1]=4 11 B3R0.1 C=CC=O YMDB00812 [1,0,0,0,0,0|0,0,2]=3 12 B3R0.1 CCC=O YMDB00911 [1,0,0,0,0,0|0,0,0]=1 13 B3R0.1 CCCO YMDB01395 [1,0,0,0,0,0|0,0,2]=3 14 B3R0.1 NCC=O YMDB00771 [1,0,0,0,0,0|1,0,0]=2 15 B3R0.1 NCCO YMDB00009 [1,0,0,0,0,0|1,0,2]=4 16 B3R0.1 O=CCO YMDB00343 [1,0,0,0,0,0|1,0,0]=2 17 B3R0.1 OCCO YMDB01564 [1,0,0,0,0,0|1,0,2]=4 18 B3R0.2 CC(=O)O YMDB00056 [1,0,0,0,0,0|1,0,1]=3 19 B3R0.2 CC(C)O YMDB01718 [1,0,0,0,0,0|0,0,1]=2 20 B3R0.2 CC(N)=O YMDB01563 [1,0,0,0,0,0|1,0,1]=3 21 B3R0.2 NC(N)=O YMDB00003 [1,0,0,0,0,0|2,0,1]=4 22 B3R0.2 O=C(O)O YMDB00382 [1,0,0,0,0,0|2,0,1]=4 23 B3R0.2 O=S([O-])[O-] YMDB00114 [1,0,0,0,0,0|3,0,0]=4 24 B3R0.2 O=[N+]([O-])[O-] YMDB00981 [1,0,0,0,0,0|3,0,0]=4 25 B5R0.1 CC(C)=CCS YMDB01604 [0,1,0,0,0,0|0,1,1]=3 26 B5R0.1 CC(C)CC=O YMDB00499 [0,1,0,0,0,0|0,0,0]=1 27 B5R0.1 CC(C)CCO YMDB00570 [0,1,0,0,0,0|0,0,2]=3 28 B5R0.3 CCC(C)C=O YMDB00485 [0,1,0,0,0,0|0,0,0]=1 29 B5R0.3 CCC(C)CO YMDB00567 [0,1,0,0,0,0|0,0,2]=3 30 B5R0.3 CCC(O)CO YMDB02307 [0,1,0,0,0,0|1,0,2]=4 31 B5R0.3 O=C[C@H](O)CO YMDB00575 [0,1,0,0,0,0|1,0,0]=2 32 B5R0.3 OCC(O)CO YMDB00283 [0,1,0,0,0,0|1,0,2]=4 33 B5R0.5 CC(=O)C(=O)O YMDB00175 [0,1,0,0,0,0|1,0,1]=3 34 B5R0.5 CC(=O)C(C)=O YMDB00367 [0,1,0,0,0,0|1,0,1]=3 35 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [0,1,0,0,0,0|1,0,0]=2 36 B5R0.5 CC(C)C(=O)O YMDB01320 [0,1,0,0,0,0|0,0,0]=1 37 B5R0.5 CC(C)C(C)O YMDB01346 [0,1,0,0,0,0|0,0,2]=3 38 B5R0.5 CC(O)C(C)O YMDB01407 [0,1,0,0,0,0|1,0,2]=4 39 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [0,1,0,0,0,0|1,0,0]=2 40 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [0,1,0,0,0,0|1,0,0]=2 41 B5R0.5 C[C@@H](O)[C@@H](C)O YMDB00413 [0,1,0,0,0,0|1,0,2]=4 42 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [0,1,0,0,0,0|1,0,0]=2 43 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [0,1,0,0,0,0|1,0,0]=2 44 B2R0.1 CC=O YMDB00022 [2,0,0,0,0,0|0,0,0]=2 45 B2R0.1 CCO YMDB00883 [2,0,0,0,0,0|0,0,1]=3 46 B2R0.1 CCS YMDB01683 [2,0,0,0,0,0|0,1,0]=3 47 B2R0.1 CSC YMDB01674 [2,0,0,0,0,0|1,0,0]=3 48 B2R0.1 O=C=O YMDB00912 [2,0,0,0,0,0|1,0,1]=4 49 B2R0.1 O=CO YMDB00385 [2,0,0,0,0,0|1,0,0]=3 50 B2R0.1 O=N[O-] YMDB00135 [2,0,0,0,0,0|2,0,0]=4 51 B2R0.1 O=S=O YMDB01785 [2,0,0,0,0,0|2,0,0]=4 52 B4R0.2 C=COCC YMDB01335 [1,1,0,0,0,0|1,0,0]=3 53 B4R0.2 CCCCO YMDB01386 [1,1,0,0,0,0|0,0,2]=4 54 B4R0.2 CCOC=O YMDB01684 [1,1,0,0,0,0|0,0,0]=2 55 B4R0.2 CCSCC YMDB01672 [1,1,0,0,0,0|1,0,1]=4 56 B4R0.2 CSCCO YMDB01590 [1,1,0,0,0,0|0,0,2]=4 57 B4R0.2 CSCSC YMDB01436 [1,1,0,0,0,0|2,0,0]=4 58 B4R0.2 NCCC=O YMDB00048 [1,1,0,0,0,0|0,0,0]=2 59 B4R0.2 NCCCN YMDB00042 [1,1,0,0,0,0|1,0,1]=4 60 B4R0.2 OCCCO YMDB02312 [1,1,0,0,0,0|0,0,2]=4 61 B6R0.1 CCC(C)CCO YMDB01428 [0,2,0,0,0,0|0,0,2]=4 62 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,2,0,0,0,0|0,0,0]=2 63 B6R0.2 CC(C)SC(C)C YMDB01478 [0,2,0,0,0,0|1,0,1]=4 64 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,2,0,0,0,0|1,0,0]=3 65 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,2,0,0,0,0|0,0,0]=2 66 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,2,0,0,0,0|1,0,1]=4 67 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,2,0,0,0,0|1,0,1]=4 68 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,2,0,0,0,0|0,0,0]=2 69 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,2,0,0,0,0|1,0,0]=3 70 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,2,0,0,0,0|1,0,0]=3 71 B6R0.3 COC(=O)C(C)C YMDB01748 [0,2,0,0,0,0|0,0,0]=2 72 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,2,0,0,0,0|0,0,0]=2 73 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [0,2,0,0,0,0|1,0,1]=4 74 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [0,2,0,0,0,0|1,0,0]=3 75 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [0,2,0,0,0,0|1,0,0]=3 76 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [0,2,0,0,0,0|1,0,0]=3 77 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [0,2,0,0,0,0|1,0,0]=3 78 B6R0.3 O=C(O)C(O)CO YMDB02321 [0,2,0,0,0,0|1,0,0]=3 79 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [0,2,0,0,0,0|1,0,0]=3 80 B6R0.4 CC(C)CCCO YMDB01348 [0,2,0,0,0,0|0,0,2]=4 81 B6R0.8 CC(N)(CO)CO YMDB01327 [0,2,0,0,0,0|0,0,2]=4 82 B6R0.7 CC(O)C(C)(C)C YMDB01341 [0,2,0,0,0,0|0,0,2]=4