0 B4R0.1 CC(=O)C=O YMDB00170 [0,0,0,0,0,0|0,1,1]=2 1 B4R0.1 CC(=O)CN YMDB00892 [0,0,0,0,0,0|1,0,0]=1 2 B4R0.1 CC(C)C=O YMDB00482 [0,0,0,0,0,0|1,1,2]=4 3 B4R0.1 CC(C)CO YMDB00573 [0,0,0,0,0,0|1,1,1]=3 4 B4R0.1 CC(O)CO YMDB01405 [0,0,0,0,0,0|0,1,2]=3 5 B4R0.1 CCC(=O)O YMDB00857 [0,0,0,0,0,0|2,0,0]=2 6 B4R0.1 CN(C)C=O YMDB01396 [0,0,0,0,0,0|2,1,1]=4 7 B4R0.1 C[C@@H](O)C=O YMDB00111 [0,0,0,0,0,0|0,1,3]=4 8 B4R0.1 C[C@H](O)C=O YMDB00167 [0,0,0,0,0,0|0,1,3]=4 9 B4R0.1 NCC(=O)O YMDB00016 [0,0,0,0,0,0|2,0,0]=2 10 B4R0.1 O=C(O)CO YMDB00807 [0,0,0,0,0,0|1,1,0]=2 11 B4R0.1 O=CC(=O)O YMDB00033 [0,0,0,0,0,0|1,1,1]=3 12 B3R0.1 C#CCO YMDB01377 [1,0,0,0,0,0|0,1,2]=4 13 B3R0.1 C=CC=O YMDB00812 [1,0,0,0,0,0|1,0,1]=3 14 B3R0.1 CCC=O YMDB00911 [1,0,0,0,0,0|1,0,0]=2 15 B3R0.1 CCCO YMDB01395 [1,0,0,0,0,0|0,1,1]=3 16 B3R0.1 NCC=O YMDB00771 [1,0,0,0,0,0|1,0,0]=2 17 B3R0.1 NCCO YMDB00009 [1,0,0,0,0,0|1,0,2]=4 18 B3R0.1 O=CCO YMDB00343 [1,0,0,0,0,0|0,1,0]=2 19 B3R0.1 OCCO YMDB01564 [1,0,0,0,0,0|0,1,2]=4 20 B3R0.2 CC(=O)O YMDB00056 [1,0,0,0,0,0|0,1,0]=2 21 B3R0.2 CC(C)O YMDB01718 [1,0,0,0,0,0|0,0,2]=3 22 B3R0.2 CC(N)=O YMDB01563 [1,0,0,0,0,0|1,0,0]=2 23 B3R0.2 NC(N)=O YMDB00003 [1,0,0,0,0,0|2,0,0]=3 24 B3R0.2 O=C(O)O YMDB00382 [1,0,0,0,0,0|1,1,0]=3 25 B3R0.2 O=S([O-])[O-] YMDB00114 [1,0,0,0,0,0|2,1,0]=4 26 B3R0.2 O=[N+]([O-])[O-] YMDB00981 [1,0,0,0,0,0|2,1,0]=4 27 B5R0.1 CC(C)=CCS YMDB01604 [0,1,0,0,0,0|1,0,0]=2 28 B5R0.1 CC(C)CC=O YMDB00499 [0,1,0,0,0,0|1,1,1]=4 29 B5R0.1 CC(C)CCO YMDB00570 [0,1,0,0,0,0|1,1,1]=4 30 B5R0.1 CCCC(=O)O YMDB01392 [0,1,0,0,0,0|2,0,0]=3 31 B5R0.1 CCCC([O-])=S YMDB01781 [0,1,0,0,0,0|2,0,1]=4 32 B5R0.1 CCOC(C)=O YMDB00569 [0,1,0,0,0,0|1,0,0]=2 33 B5R0.1 NCCC(=O)O YMDB00195 [0,1,0,0,0,0|2,0,0]=3 34 B5R0.3 CCC(C)C=O YMDB00485 [0,1,0,0,0,0|1,0,1]=3 35 B5R0.3 CCC(C)CO YMDB00567 [0,1,0,0,0,0|1,0,2]=4 36 B5R0.3 CCC(O)CO YMDB02307 [0,1,0,0,0,0|0,1,2]=4 37 B5R0.3 O=C(CO)CO YMDB00018 [0,1,0,0,0,0|0,1,0]=2 38 B5R0.3 O=C[C@H](O)CO YMDB00575 [0,1,0,0,0,0|1,1,1]=4 39 B5R0.3 OCC(O)CO YMDB00283 [0,1,0,0,0,0|0,1,2]=4 40 B5R0.5 CC(=O)C(=O)O YMDB00175 [0,1,0,0,0,0|0,1,1]=3 41 B5R0.5 CC(=O)C(C)=O YMDB00367 [0,1,0,0,0,0|0,1,1]=3 42 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [0,1,0,0,0,0|0,1,0]=2 43 B5R0.5 CC(C)C(=O)O YMDB01320 [0,1,0,0,0,0|2,0,0]=3 44 B5R0.5 CC(C)C(C)O YMDB01346 [0,1,0,0,0,0|1,0,2]=4 45 B5R0.5 CC(O)C(C)O YMDB01407 [0,1,0,0,0,0|0,1,2]=4 46 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [0,1,0,0,0,0|2,0,0]=3 47 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [0,1,0,0,0,0|1,1,0]=3 48 B5R0.5 C[C@@H](O)[C@@H](C)O YMDB00413 [0,1,0,0,0,0|0,1,2]=4 49 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [0,1,0,0,0,0|2,0,0]=3 50 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [0,1,0,0,0,0|1,1,0]=3 51 B2R0.1 CC=O YMDB00022 [2,0,0,0,0,0|0,0,0]=2 52 B2R0.1 CCO YMDB00883 [2,0,0,0,0,0|0,1,0]=3 53 B2R0.1 CCS YMDB01683 [2,0,0,0,0,0|0,0,0]=2 54 B2R0.1 CSC YMDB01674 [2,0,0,0,0,0|1,0,0]=3 55 B2R0.1 O=C=O YMDB00912 [2,0,0,0,0,0|0,1,1]=4 56 B2R0.1 O=CO YMDB00385 [2,0,0,0,0,0|0,1,0]=3 57 B2R0.1 O=N[O-] YMDB00135 [2,0,0,0,0,0|1,1,0]=4 58 B2R0.1 O=S=O YMDB01785 [2,0,0,0,0,0|1,1,0]=4 59 B4R0.2 C=COCC YMDB01335 [1,1,0,0,0,0|1,0,1]=4 60 B4R0.2 CCCCO YMDB01386 [1,1,0,0,0,0|0,1,1]=4 61 B4R0.2 CCOC=O YMDB01684 [1,1,0,0,0,0|1,0,0]=3 62 B4R0.2 CCSCC YMDB01672 [1,1,0,0,0,0|1,0,1]=4 63 B4R0.2 CSCCO YMDB01590 [1,1,0,0,0,0|0,0,2]=4 64 B4R0.2 CSCSC YMDB01436 [1,1,0,0,0,0|1,0,0]=3 65 B4R0.2 CSSSC YMDB01438 [1,1,0,0,0,0|2,0,0]=4 66 B4R0.2 NCCC=O YMDB00048 [1,1,0,0,0,0|1,0,0]=3 67 B4R0.2 NCCCN YMDB00042 [1,1,0,0,0,0|1,0,1]=4 68 B4R0.2 OCCCO YMDB02312 [1,1,0,0,0,0|0,1,1]=4 69 B6R0.1 CCCC(=O)OC YMDB01743 [0,2,0,0,0,0|1,0,0]=3 70 B6R0.1 CCOC(=O)CC YMDB01331 [0,2,0,0,0,0|1,0,0]=3 71 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,2,0,0,0,0|2,0,0]=4 72 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,2,0,0,0,0|1,1,0]=4 73 B6R0.2 O=C(O)CC(=O)O YMDB01566 [0,2,0,0,0,0|1,1,0]=4 74 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,2,0,0,0,0|1,0,1]=4 75 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,2,0,0,0,0|0,1,1]=4 76 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,2,0,0,0,0|1,0,0]=3 77 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,2,0,0,0,0|1,0,1]=4 78 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,2,0,0,0,0|1,1,0]=4 79 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,2,0,0,0,0|2,0,0]=4 80 B6R0.3 COC(=O)C(C)C YMDB01748 [0,2,0,0,0,0|1,0,0]=3 81 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,2,0,0,0,0|0,1,1]=4 82 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [0,2,0,0,0,0|1,1,0]=4 83 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [0,2,0,0,0,0|1,1,0]=4 84 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [0,2,0,0,0,0|1,0,0]=3 85 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [0,2,0,0,0,0|1,1,0]=4 86 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [0,2,0,0,0,0|1,0,0]=3 87 B6R0.3 O=C(O)C(O)CO YMDB02321 [0,2,0,0,0,0|1,1,0]=4 88 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [0,2,0,0,0,0|1,1,0]=4 89 B6R0.4 CCCCC(=O)O YMDB01484 [0,2,0,0,0,0|2,0,0]=4 90 B6R0.4 CCCOC(C)=O YMDB01390 [0,2,0,0,0,0|1,0,0]=3 91 B6R0.4 NCCCC(=O)O YMDB00335 [0,2,0,0,0,0|2,0,0]=4 92 B6R0.4 O=CCCC(=O)O YMDB00236 [0,2,0,0,0,0|1,1,0]=4 93 B6R1.2 CC1=CSC=N1 YMDB01620 [0,1,0,1,0,0|1,0,1]=4 94 B6R1.2 O=C1CCCO1 YMDB01418 [0,1,0,1,0,0|1,0,0]=3