0 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,0,0,0,0,0|1,1,1]=3 2 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,0,0,0,0,0|0,1,1]=2 3 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,0,0,0,0,0|2,0,0]=2 4 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,0,0,0,0,0|1,1,0]=2 5 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,0,0,0,0,0|2,0,0]=2 6 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,0,0,0,0,0|3,0,0]=3 7 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [0,0,0,0,0,0|3,0,0]=3 9 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [0,0,0,0,0,0|3,0,0]=3 10 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [0,0,0,0,0,0|3,0,0]=3 11 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [0,0,0,0,0,0|3,0,0]=3 12 B6R0.3 O=C(O)C(O)CO YMDB02321 [0,0,0,0,0,0|2,1,0]=3 13 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [0,0,0,0,0,0|2,1,0]=3 14 B5R0.1 CC(C)=CCS YMDB01604 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.1 CC(C)CCO YMDB00570 [1,0,0,0,0,0|2,0,1]=4 16 B5R0.1 CCCC(=O)O YMDB01392 [1,0,0,0,0,0|1,0,0]=2 17 B5R0.1 CCCC([O-])=S YMDB01781 [1,0,0,0,0,0|1,0,1]=3 18 B5R0.1 CCOC(C)=O YMDB00569 [1,0,0,0,0,0|1,0,0]=2 19 B5R0.1 NCCC(=O)O YMDB00195 [1,0,0,0,0,0|2,0,0]=3 20 B5R0.3 CCC(C)C=O YMDB00485 [1,0,0,0,0,0|1,0,0]=2 21 B5R0.3 CCC(C)CO YMDB00567 [1,0,0,0,0,0|1,0,2]=4 22 B5R0.3 CCC(O)CO YMDB02307 [1,0,0,0,0,0|0,1,2]=4 23 B5R0.3 O=C[C@H](O)CO YMDB00575 [1,0,0,0,0,0|1,1,0]=3 24 B5R0.5 CC(=O)C(=O)O YMDB00175 [1,0,0,0,0,0|1,1,1]=4 25 B5R0.5 CC(=O)C(C)=O YMDB00367 [1,0,0,0,0,0|0,1,1]=3 26 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,0,0,0,0,0|0,1,0]=2 27 B5R0.5 CC(C)C(=O)O YMDB01320 [1,0,0,0,0,0|2,0,0]=3 28 B5R0.5 CC(C)C(C)O YMDB01346 [1,0,0,0,0,0|1,0,2]=4 29 B5R0.5 CC(O)C(C)O YMDB01407 [1,0,0,0,0,0|0,1,2]=4 30 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,0,0,0,0,0|2,0,0]=3 31 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,0,0,0,0,0|1,1,0]=3 32 B5R0.5 C[C@@H](O)[C@@H](C)O YMDB00413 [1,0,0,0,0,0|0,1,2]=4 33 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,0,0,0,0,0|2,0,0]=3 34 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,0,0,0,0,0|1,1,0]=3 35 B7R0.5 C=C(C)C(=O)OCC YMDB01685 [0,1,0,0,0,0|1,1,1]=4 36 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,1,0,0,0,0|0,1,1]=3 37 B7R0.5 CCCC(O)C(=O)O YMDB01559 [0,1,0,0,0,0|1,1,0]=3 38 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [0,1,0,0,0,0|2,0,0]=3 39 B7R0.5 NC(CCS)C(=O)O YMDB00371 [0,1,0,0,0,0|2,0,0]=3 40 B7R0.5 N[C@@H](CC=O)C(=O)O YMDB00034 [0,1,0,0,0,0|2,0,1]=4 41 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [0,1,0,0,0,0|2,0,0]=3 42 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [0,1,0,0,0,0|2,0,0]=3 43 B7R0.10 CCC(=O)C(O)CC YMDB00804 [0,1,0,0,0,0|0,1,0]=2 44 B7R0.15 CC=C(CC)C(=O)[O-] YMDB01379 [0,1,0,0,0,0|2,0,1]=4 45 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,1,0,0,0,0|2,0,1]=4 46 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,1,0,0,0,0|1,1,1]=4 47 B7R0.16 CC(C)C(C)C(C)C YMDB01344 [0,1,0,0,0,0|2,0,1]=4 48 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,1,0,0,0,0|1,1,0]=3 49 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,1,0,0,0,0|2,0,0]=3 50 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,1,0,0,0,0|2,0,0]=3 51 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [0,1,0,0,0,0|2,0,0]=3 52 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [0,1,0,0,0,0|2,0,0]=3 53 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [0,1,0,0,0,0|2,0,0]=3 54 B7R1.4 CC1SCCC1=O YMDB01467 [0,0,0,1,0,0|2,0,0]=3 55 B4R0.1 CC(=O)C=O YMDB00170 [2,0,0,0,0,0|0,1,1]=4 56 B4R0.1 CC(=O)CN YMDB00892 [2,0,0,0,0,0|1,0,0]=3 57 B4R0.1 CC(C)C=O YMDB00482 [2,0,0,0,0,0|1,0,0]=3 58 B4R0.1 CC(C)CO YMDB00573 [2,0,0,0,0,0|2,0,0]=4 59 B4R0.1 CC(O)CO YMDB01405 [2,0,0,0,0,0|1,1,0]=4 60 B4R0.1 CCC(=O)O YMDB00857 [2,0,0,0,0,0|1,0,0]=3 61 B4R0.1 CN(C)C=O YMDB01396 [2,0,0,0,0,0|2,0,0]=4 62 B4R0.1 C[C@@H](O)C=O YMDB00111 [2,0,0,0,0,0|0,1,0]=3 63 B4R0.1 C[C@H](O)C=O YMDB00167 [2,0,0,0,0,0|0,1,0]=3 64 B4R0.1 NCC(=O)O YMDB00016 [2,0,0,0,0,0|2,0,0]=4 65 B4R0.1 O=C(O)CO YMDB00807 [2,0,0,0,0,0|1,1,0]=4 66 B4R0.2 C=COCC YMDB01335 [2,0,0,0,0,0|1,0,1]=4 67 B4R0.2 CCCCO YMDB01386 [2,0,0,0,0,0|0,0,2]=4 68 B4R0.2 CCOC=O YMDB01684 [2,0,0,0,0,0|1,0,0]=3 69 B4R0.2 CCSCC YMDB01672 [2,0,0,0,0,0|1,0,1]=4 70 B4R0.2 CSCCO YMDB01590 [2,0,0,0,0,0|2,0,0]=4 71 B4R0.2 CSCSC YMDB01436 [2,0,0,0,0,0|2,0,0]=4 72 B4R0.2 NCCC=O YMDB00048 [2,0,0,0,0,0|1,0,0]=3 73 B6R0.1 CCCC(=O)OC YMDB01743 [1,1,0,0,0,0|0,0,0]=2 74 B6R0.1 CCOC(=O)CC YMDB01331 [1,1,0,0,0,0|1,0,0]=3 75 B6R0.2 CC(C)CC(=O)O YMDB01606 [1,1,0,0,0,0|1,0,0]=3 76 B6R0.2 CC(O)CC(=O)O YMDB01561 [1,1,0,0,0,0|1,0,0]=3 77 B6R0.4 CC(C)CCCO YMDB01348 [1,1,0,0,0,0|1,0,1]=4 78 B6R0.4 CCCCC(=O)O YMDB01484 [1,1,0,0,0,0|1,0,0]=3 79 B6R0.4 CCCCC(C)O YMDB01793 [1,1,0,0,0,0|0,0,2]=4 80 B6R0.4 CCCOC(C)=O YMDB01390 [1,1,0,0,0,0|0,0,0]=2 81 B6R0.4 NCCCC(=O)O YMDB00335 [1,1,0,0,0,0|1,0,0]=3 82 B6R0.4 O=CCCC(=O)O YMDB00236 [1,1,0,0,0,0|1,0,1]=4 83 B8R0.2 CCC(C)C(C)C(=O)[O-] YMDB01749 [0,1,0,0,0,1|2,0,0]=4 84 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O YMDB00853 [0,1,0,0,0,1|2,0,0]=4 85 B8R0.2 CC[C@@H](C)[C@@H](O)C(=O)O YMDB01571 [0,1,0,0,0,1|2,0,0]=4 86 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [0,1,0,0,0,1|2,0,0]=4 87 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O YMDB00038 [0,1,0,0,0,1|2,0,0]=4 88 B8R0.3 CCOC(=O)C(C)CC YMDB01353 [0,2,0,0,0,0|1,0,0]=3 89 B8R0.8 CCCC[C@H](N)C(=O)O YMDB01001 [0,2,0,0,0,0|2,0,0]=4 90 B8R0.8 CSCC[C@@H](N)C(=O)O YMDB00816 [0,2,0,0,0,0|2,0,0]=4 91 B8R0.8 CSCC[C@H](N)C(=O)O YMDB00318 [0,2,0,0,0,0|2,0,0]=4 92 B8R0.8 NCCC[C@H](N)C(=O)O YMDB00353 [0,2,0,0,0,0|2,0,0]=4 93 B8R0.8 N[C@@H](CCC=O)C(=O)O YMDB00918 [0,2,0,0,0,0|2,0,0]=4 94 B8R0.27 CC(C)(O)[C@@H](O)C(=O)O YMDB00063 [0,2,0,0,0,0|1,1,0]=4 95 B8R0.27 CC(C)(O)[C@@H](O)C(=O)[O-] YMDB01070 [0,2,0,0,0,0|1,1,0]=4 96 B6R1.2 O=C1CCCO1 YMDB01418 [1,0,0,1,0,0|1,0,0]=3 97 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [0,0,0,1,0,1|1,0,0]=3 98 B8R1.7 CC(=O)C1=NCCC1 YMDB01451 [0,1,0,1,0,0|1,0,1]=4 99 B8R1.7 CC(=O)C1=NCCS1 YMDB01448 [0,1,0,1,0,0|0,0,1]=3 100 B8R1.7 O=C(O)C1CCC=N1 YMDB00243 [0,1,0,1,0,0|2,0,0]=4 101 B8R1.7 O=C(O)[C@@H]1CCCN1 YMDB00378 [0,1,0,1,0,0|2,0,0]=4 102 B8R1.7 O=C(O)[C@H]1CCCN1 YMDB00903 [0,1,0,1,0,0|2,0,0]=4 103 B8R0.9 CCC(C)COC(C)=O YMDB00568 [0,0,0,0,0,2|1,0,0]=3