0 B3R0.2 CC(=O)O YMDB00056 [0,0,0,0,0,0|0,0,0]=0 1 B3R0.2 CC(C)O YMDB01718 [0,0,0,0,0,0|1,0,1]=2 2 B3R0.2 CC(N)=O YMDB01563 [0,0,0,0,0,0|1,0,0]=1 3 B3R0.2 NC(N)=O YMDB00003 [0,0,0,0,0,0|2,0,0]=2 4 B3R0.2 O=C(O)O YMDB00382 [0,0,0,0,0,0|1,0,0]=1 5 B3R0.2 O=S([O-])[O-] YMDB00114 [0,0,0,0,0,0|2,0,1]=3 6 B3R0.2 O=[N+]([O-])[O-] YMDB00981 [0,0,0,0,0,0|2,0,1]=3 7 B2R0.1 CC=O YMDB00022 [1,0,0,0,0,0|0,0,0]=1 8 B2R0.1 CCO YMDB00883 [1,0,0,0,0,0|0,0,1]=2 9 B2R0.1 CCS YMDB01683 [1,0,0,0,0,0|0,1,1]=3 10 B2R0.1 CSC YMDB01674 [1,0,0,0,0,0|2,0,0]=3 11 B2R0.1 N#C[S-] YMDB00391 [1,0,0,0,0,0|1,1,1]=4 12 B2R0.1 O=C=O YMDB00912 [1,0,0,0,0,0|0,0,2]=3 13 B2R0.1 O=CO YMDB00385 [1,0,0,0,0,0|0,0,0]=1 14 B2R0.1 O=N[O-] YMDB00135 [1,0,0,0,0,0|1,0,1]=3 15 B2R0.1 O=S=O YMDB01785 [1,0,0,0,0,0|1,0,1]=3 16 B4R0.1 CC(=O)C=O YMDB00170 [0,1,0,0,0,0|0,0,1]=2 17 B4R0.1 CC(=O)CN YMDB00892 [0,1,0,0,0,0|1,0,0]=2 18 B4R0.1 CC(C)C=O YMDB00482 [0,1,0,0,0,0|1,0,1]=3 19 B4R0.1 CC(C)CO YMDB00573 [0,1,0,0,0,0|1,0,1]=3 20 B4R0.1 CC(O)CO YMDB01405 [0,1,0,0,0,0|0,0,2]=3 21 B4R0.1 CC=[N+]([O-])[O-] YMDB00370 [0,1,0,0,0,0|1,0,2]=4 22 B4R0.1 CCC(=O)O YMDB00857 [0,1,0,0,0,0|0,0,0]=1 23 B4R0.1 CN(C)C=O YMDB01396 [0,1,0,0,0,0|2,0,0]=3 24 B4R0.1 C[C@@H](O)C=O YMDB00111 [0,1,0,0,0,0|0,0,1]=2 25 B4R0.1 C[C@H](O)C=O YMDB00167 [0,1,0,0,0,0|0,0,1]=2 26 B4R0.1 NCC(=O)O YMDB00016 [0,1,0,0,0,0|0,0,0]=1 27 B4R0.1 O=C(O)CO YMDB00807 [0,1,0,0,0,0|0,0,0]=1 28 B4R0.1 O=CC(=O)O YMDB00033 [0,1,0,0,0,0|0,0,1]=2 29 B4R0.3 O=P([O-])([O-])O YMDB01490 [0,1,0,0,0,0|2,0,0]=3 30 B4R0.3 O=P([O-])([O-])[O-] YMDB00907 [0,1,0,0,0,0|2,0,1]=4 31 B4R0.3 O=S(=O)([O-])[O-] YMDB00005 [0,1,0,0,0,0|2,0,1]=4 32 B4R0.3 O=S(=O)([O-])[S-] YMDB00303 [0,1,0,0,0,0|2,0,1]=4 33 B1R0.1 C=O YMDB00321 [2,0,0,0,0,0|0,0,0]=2 34 B1R0.1 CS YMDB00062 [2,0,0,0,0,0|0,1,0]=3 35 B1R0.1 O=O YMDB00900 [2,0,0,0,0,0|0,0,1]=3 36 B1R0.1 OO YMDB00888 [2,0,0,0,0,0|0,0,1]=3 37 B1R0.1 [C-]#N YMDB00074 [2,0,0,0,0,0|1,0,1]=4 38 B1R0.1 [N]=O YMDB00982 [2,0,0,0,0,0|1,0,0]=3 39 B1R0.1 [O][O-] YMDB00372 [2,0,0,0,0,0|0,0,2]=4 40 B3R0.1 C#CCO YMDB01377 [1,1,0,0,0,0|0,0,2]=4 41 B3R0.1 C=CC=O YMDB00812 [1,1,0,0,0,0|0,0,1]=3 42 B3R0.1 CCC=O YMDB00911 [1,1,0,0,0,0|0,0,0]=2 43 B3R0.1 CCCO YMDB01395 [1,1,0,0,0,0|0,0,1]=3 44 B3R0.1 NCC=O YMDB00771 [1,1,0,0,0,0|0,0,0]=2 45 B3R0.1 NCCO YMDB00009 [1,1,0,0,0,0|0,0,1]=3 46 B3R0.1 O=CCO YMDB00343 [1,1,0,0,0,0|0,0,0]=2 47 B3R0.1 OCCO YMDB01564 [1,1,0,0,0,0|0,0,1]=3 48 B5R0.1 CC(C)=CCS YMDB01604 [0,2,0,0,0,0|1,1,0]=4 49 B5R0.1 CC(C)CC=O YMDB00499 [0,2,0,0,0,0|1,0,1]=4 50 B5R0.1 CC(C)CCO YMDB00570 [0,2,0,0,0,0|1,0,1]=4 51 B5R0.1 CCCC(=O)O YMDB01392 [0,2,0,0,0,0|0,0,0]=2 52 B5R0.1 CCCC([O-])=S YMDB01781 [0,2,0,0,0,0|0,1,1]=4 53 B5R0.1 CCOC(C)=O YMDB00569 [0,2,0,0,0,0|0,0,0]=2 54 B5R0.1 NCCC(=O)O YMDB00195 [0,2,0,0,0,0|0,0,0]=2 55 B5R0.3 CCC(C)C=O YMDB00485 [0,2,0,0,0,0|1,0,1]=4 56 B5R0.3 CCC(C)CO YMDB00567 [0,2,0,0,0,0|1,0,1]=4 57 B5R0.3 CCC(O)CO YMDB02307 [0,2,0,0,0,0|0,0,2]=4 58 B5R0.3 O=C(CO)CO YMDB00018 [0,2,0,0,0,0|0,0,0]=2 59 B5R0.3 O=C[C@H](O)CO YMDB00575 [0,2,0,0,0,0|0,0,1]=3 60 B5R0.3 OCC(O)CO YMDB00283 [0,2,0,0,0,0|0,0,2]=4 61 B5R0.5 CC(=O)C(=O)O YMDB00175 [0,2,0,0,0,0|0,0,0]=2 62 B5R0.5 CC(=O)C(C)=O YMDB00367 [0,2,0,0,0,0|0,0,1]=3 63 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [0,2,0,0,0,0|0,0,0]=2 64 B5R0.5 CC(C)C(=O)O YMDB01320 [0,2,0,0,0,0|0,0,0]=2 65 B5R0.5 CC(C)C(C)O YMDB01346 [0,2,0,0,0,0|1,0,1]=4 66 B5R0.5 CC(O)C(C)O YMDB01407 [0,2,0,0,0,0|0,0,2]=4 67 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [0,2,0,0,0,0|0,0,0]=2 68 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [0,2,0,0,0,0|0,0,0]=2 69 B5R0.5 C[C@@H](O)[C@@H](C)O YMDB00413 [0,2,0,0,0,0|0,0,2]=4 70 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [0,2,0,0,0,0|0,0,0]=2 71 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [0,2,0,0,0,0|0,0,0]=2