0 B3R0.1 C#CCO YMDB01377 [0,0,0,0,0,0|2,0,1]=3 1 B3R0.1 C=CC=O YMDB00812 [0,0,0,0,0,0|0,0,2]=2 2 B3R0.1 CCC=O YMDB00911 [0,0,0,0,0,0|0,0,0]=0 3 B3R0.1 CCCO YMDB01395 [0,0,0,0,0,0|0,0,2]=2 4 B3R0.1 NCC=O YMDB00771 [0,0,0,0,0,0|1,0,0]=1 5 B3R0.1 NCCO YMDB00009 [0,0,0,0,0,0|1,0,2]=3 6 B3R0.1 O=CCO YMDB00343 [0,0,0,0,0,0|1,0,0]=1 7 B3R0.1 OCCO YMDB01564 [0,0,0,0,0,0|1,0,2]=3 8 B2R0.1 CC=O YMDB00022 [1,0,0,0,0,0|0,0,0]=1 9 B2R0.1 CCO YMDB00883 [1,0,0,0,0,0|0,0,1]=2 10 B2R0.1 CCS YMDB01683 [1,0,0,0,0,0|0,1,0]=2 11 B2R0.1 CSC YMDB01674 [1,0,0,0,0,0|1,0,1]=3 12 B2R0.1 N#C[S-] YMDB00391 [1,0,0,0,0,0|1,1,1]=4 13 B2R0.1 O=C=O YMDB00912 [1,0,0,0,0,0|1,0,1]=3 14 B2R0.1 O=CO YMDB00385 [1,0,0,0,0,0|1,0,0]=2 15 B2R0.1 O=N[O-] YMDB00135 [1,0,0,0,0,0|2,0,0]=3 16 B2R0.1 O=S=O YMDB01785 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.1 CC(=O)C=O YMDB00170 [0,1,0,0,0,0|0,0,1]=2 18 B4R0.1 CC(=O)CN YMDB00892 [0,1,0,0,0,0|1,0,0]=2 19 B4R0.1 CC(C)C=O YMDB00482 [0,1,0,0,0,0|0,0,0]=1 20 B4R0.1 CC(C)CO YMDB00573 [0,1,0,0,0,0|0,0,2]=3 21 B4R0.1 CC(O)CO YMDB01405 [0,1,0,0,0,0|0,0,2]=3 22 B4R0.1 CC=[N+]([O-])[O-] YMDB00370 [0,1,0,0,0,0|1,0,2]=4 23 B4R0.1 CCC(=O)O YMDB00857 [0,1,0,0,0,0|0,0,0]=1 24 B4R0.1 CN(C)C=O YMDB01396 [0,1,0,0,0,0|1,0,0]=2 25 B4R0.1 C[C@@H](O)C=O YMDB00111 [0,1,0,0,0,0|0,0,0]=1 26 B4R0.1 C[C@H](O)C=O YMDB00167 [0,1,0,0,0,0|0,0,0]=1 27 B4R0.1 NCC(=O)O YMDB00016 [0,1,0,0,0,0|1,0,0]=2 28 B4R0.1 O=C(O)CO YMDB00807 [0,1,0,0,0,0|1,0,0]=2 29 B4R0.1 O=CC(=O)O YMDB00033 [0,1,0,0,0,0|1,0,1]=3 30 B4R0.2 C=COCC YMDB01335 [0,1,0,0,0,0|1,0,0]=2 31 B4R0.2 CCCCO YMDB01386 [0,1,0,0,0,0|0,0,2]=3 32 B4R0.2 CCOC=O YMDB01684 [0,1,0,0,0,0|0,0,0]=1 33 B4R0.2 CCSCC YMDB01672 [0,1,0,0,0,0|1,0,1]=3 34 B4R0.2 CSCCO YMDB01590 [0,1,0,0,0,0|0,0,2]=3 35 B4R0.2 CSCSC YMDB01436 [0,1,0,0,0,0|2,0,0]=3 36 B4R0.2 CSSSC YMDB01438 [0,1,0,0,0,0|2,1,0]=4 37 B4R0.2 NCCC=O YMDB00048 [0,1,0,0,0,0|0,0,0]=1 38 B4R0.2 NCCCN YMDB00042 [0,1,0,0,0,0|1,0,1]=3 39 B4R0.2 OCCCO YMDB02312 [0,1,0,0,0,0|0,0,2]=3 40 B1R0.1 C=O YMDB00321 [2,0,0,0,0,0|0,0,0]=2 41 B1R0.1 CS YMDB00062 [2,0,0,0,0,0|0,1,0]=3 42 B1R0.1 O=O YMDB00900 [2,0,0,0,0,0|1,0,0]=3 43 B1R0.1 OO YMDB00888 [2,0,0,0,0,0|1,0,1]=4 44 B1R0.1 [C-]#N YMDB00074 [2,0,0,0,0,0|1,0,1]=4 45 B1R0.1 [N]=O YMDB00982 [2,0,0,0,0,0|1,0,0]=3 46 B1R0.1 [O][O-] YMDB00372 [2,0,0,0,0,0|1,0,1]=4 47 B3R0.2 CC(=O)O YMDB00056 [1,1,0,0,0,0|0,0,0]=2 48 B3R0.2 CC(C)O YMDB01718 [1,1,0,0,0,0|0,0,1]=3 49 B3R0.2 CC(N)=O YMDB01563 [1,1,0,0,0,0|0,0,0]=2 50 B3R0.2 NC(N)=O YMDB00003 [1,1,0,0,0,0|1,0,0]=3 51 B3R0.2 O=C(O)O YMDB00382 [1,1,0,0,0,0|1,0,0]=3 52 B3R0.2 O=S([O-])[O-] YMDB00114 [1,1,0,0,0,0|2,0,0]=4 53 B3R0.2 O=[N+]([O-])[O-] YMDB00981 [1,1,0,0,0,0|2,0,0]=4 54 B5R0.1 CC(C)=CCS YMDB01604 [0,2,0,0,0,0|0,1,1]=4 55 B5R0.1 CC(C)CC=O YMDB00499 [0,2,0,0,0,0|0,0,0]=2 56 B5R0.1 CC(C)CCO YMDB00570 [0,2,0,0,0,0|0,0,2]=4 57 B5R0.1 CCCC(=O)O YMDB01392 [0,2,0,0,0,0|0,0,0]=2 58 B5R0.1 CCCC([O-])=S YMDB01781 [0,2,0,0,0,0|0,0,1]=3 59 B5R0.1 CCOC(C)=O YMDB00569 [0,2,0,0,0,0|0,0,0]=2 60 B5R0.1 NCCC(=O)O YMDB00195 [0,2,0,0,0,0|0,0,0]=2 61 B5R0.3 CCC(C)C=O YMDB00485 [0,2,0,0,0,0|0,0,0]=2 62 B5R0.3 CCC(C)CO YMDB00567 [0,2,0,0,0,0|0,0,2]=4 63 B5R0.3 CCC(O)CO YMDB02307 [0,2,0,0,0,0|0,0,2]=4 64 B5R0.3 O=C(CO)CO YMDB00018 [0,2,0,0,0,0|1,0,0]=3 65 B5R0.3 O=C[C@H](O)CO YMDB00575 [0,2,0,0,0,0|0,0,0]=2 66 B5R0.3 OCC(O)CO YMDB00283 [0,2,0,0,0,0|0,0,2]=4 67 B5R0.5 CC(=O)C(=O)O YMDB00175 [0,2,0,0,0,0|0,0,1]=3 68 B5R0.5 CC(=O)C(C)=O YMDB00367 [0,2,0,0,0,0|0,0,1]=3 69 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [0,2,0,0,0,0|0,0,0]=2 70 B5R0.5 CC(C)C(=O)O YMDB01320 [0,2,0,0,0,0|0,0,0]=2 71 B5R0.5 CC(C)C(C)O YMDB01346 [0,2,0,0,0,0|0,0,2]=4 72 B5R0.5 CC(O)C(C)O YMDB01407 [0,2,0,0,0,0|0,0,2]=4 73 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [0,2,0,0,0,0|0,0,0]=2 74 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [0,2,0,0,0,0|0,0,0]=2 75 B5R0.5 C[C@@H](O)[C@@H](C)O YMDB00413 [0,2,0,0,0,0|0,0,2]=4 76 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [0,2,0,0,0,0|0,0,0]=2 77 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [0,2,0,0,0,0|0,0,0]=2 78 B5R0.2 CCCCCO YMDB01470 [0,2,0,0,0,0|0,0,2]=4 79 B5R0.2 CCSSCC YMDB01671 [0,2,0,0,0,0|1,0,1]=4 80 B5R0.2 CSCCC=O YMDB01466 [0,2,0,0,0,0|0,0,0]=2 81 B5R0.2 CSCCCO YMDB01427 [0,2,0,0,0,0|0,0,2]=4 82 B5R0.2 NCCCC=O YMDB00587 [0,2,0,0,0,0|0,0,0]=2 83 B5R0.2 NCCCCN YMDB00132 [0,2,0,0,0,0|1,0,1]=4 84 B5R1.1 C1CSCN1 YMDB01400 [0,1,0,1,0,0|0,1,1]=4