0 B5R0.1 CC(C)=CCS YMDB01604 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.1 CC(C)CCO YMDB00570 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.1 CCCC(=O)O YMDB01392 [0,0,0,0,0,0|1,0,0]=1 3 B5R0.1 CCCC([O-])=S YMDB01781 [0,0,0,0,0,0|1,0,1]=2 4 B5R0.1 CCOC(C)=O YMDB00569 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.1 NCCC(=O)O YMDB00195 [0,0,0,0,0,0|2,0,0]=2 6 B4R0.1 CC(=O)C=O YMDB00170 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.1 CC(=O)CN YMDB00892 [1,0,0,0,0,0|2,0,0]=3 8 B4R0.1 CCC(=O)O YMDB00857 [1,0,0,0,0,0|1,0,0]=2 9 B4R0.1 NCC(=O)O YMDB00016 [1,0,0,0,0,0|2,0,0]=3 10 B4R0.1 O=C(O)CO YMDB00807 [1,0,0,0,0,0|2,0,0]=3 11 B4R0.1 O=CC(=O)O YMDB00033 [1,0,0,0,0,0|2,0,1]=4 12 B4R0.2 C=COCC YMDB01335 [1,0,0,0,0,0|2,0,0]=3 13 B4R0.2 CCCCO YMDB01386 [1,0,0,0,0,0|0,0,2]=3 14 B4R0.2 CCOC=O YMDB01684 [1,0,0,0,0,0|1,0,0]=2 15 B4R0.2 CCSCC YMDB01672 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.2 CSCCO YMDB01590 [1,0,0,0,0,0|1,0,2]=4 17 B4R0.2 CSCSC YMDB01436 [1,0,0,0,0,0|3,0,0]=4 18 B4R0.2 NCCC=O YMDB00048 [1,0,0,0,0,0|1,0,0]=2 19 B4R0.2 NCCCN YMDB00042 [1,0,0,0,0,0|1,0,1]=3 20 B4R0.2 OCCCO YMDB02312 [1,0,0,0,0,0|1,0,2]=4 21 B6R0.1 CCCC(=O)OC YMDB01743 [0,1,0,0,0,0|1,0,0]=2 22 B6R0.1 CCOC(=O)CC YMDB01331 [0,1,0,0,0,0|2,0,0]=3 23 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,1,0,0,0,0|1,0,0]=2 24 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,1,0,0,0,0|1,0,0]=2 25 B6R0.2 NC(=O)NC(=O)O YMDB00124 [0,1,0,0,0,0|2,0,1]=4 26 B6R0.2 O=C(O)CC(=O)O YMDB01566 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,1,0,0,0,0|2,0,0]=3 28 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,1,0,0,0,0|1,0,1]=3 29 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,1,0,0,0,0|1,0,1]=3 30 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,1,0,0,0,0|1,0,0]=2 31 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,1,0,0,0,0|1,0,0]=2 32 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,1,0,0,0,0|1,0,0]=2 33 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,1,0,0,0,0|2,0,0]=3 34 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [0,1,0,0,0,0|2,0,0]=3 36 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [0,1,0,0,0,0|2,0,0]=3 37 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [0,1,0,0,0,0|2,0,0]=3 39 B6R0.3 O=C(O)C(O)CO YMDB02321 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [0,1,0,0,0,0|2,0,0]=3 41 B6R0.4 CC(C)CCCO YMDB01348 [0,1,0,0,0,0|2,0,1]=4 42 B6R0.4 CCCCC(=O)O YMDB01484 [0,1,0,0,0,0|1,0,0]=2 43 B6R0.4 CCCCC(C)O YMDB01793 [0,1,0,0,0,0|1,0,2]=4 44 B6R0.4 CCCOC(C)=O YMDB01390 [0,1,0,0,0,0|1,0,0]=2 45 B6R0.4 NCCCC(=O)O YMDB00335 [0,1,0,0,0,0|1,0,0]=2 46 B6R0.4 O=CCCC(=O)O YMDB00236 [0,1,0,0,0,0|1,0,1]=3 47 B6R0.5 CCOP(=O)(O)O YMDB02306 [0,1,0,0,0,0|3,0,0]=4 48 B6R0.5 NCCS(=O)(=O)O YMDB00772 [0,1,0,0,0,0|3,0,0]=4 49 B6R1.2 O=C1CCCO1 YMDB01418 [0,0,0,1,0,0|1,0,0]=2 50 B3R0.1 C=CC=O YMDB00812 [2,0,0,0,0,0|0,0,2]=4 51 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|0,0,0]=2 52 B3R0.1 CCCO YMDB01395 [2,0,0,0,0,0|0,0,1]=3 53 B3R0.1 NCC=O YMDB00771 [2,0,0,0,0,0|1,0,0]=3 54 B3R0.1 NCCO YMDB00009 [2,0,0,0,0,0|1,0,0]=3 55 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|1,0,0]=3 56 B3R0.1 OCCO YMDB01564 [2,0,0,0,0,0|1,0,1]=4 57 B3R0.2 CC(=O)O YMDB00056 [2,0,0,0,0,0|1,0,0]=3 58 B3R0.2 CC(N)=O YMDB01563 [2,0,0,0,0,0|0,0,0]=2 59 B3R0.2 NC(N)=O YMDB00003 [2,0,0,0,0,0|1,0,0]=3 60 B3R0.2 O=C(O)O YMDB00382 [2,0,0,0,0,0|2,0,0]=4 61 B5R0.3 CCC(C)C=O YMDB00485 [1,1,0,0,0,0|1,0,1]=4 62 B5R0.3 O=C(CO)CO YMDB00018 [1,1,0,0,0,0|2,0,0]=4 63 B5R0.5 CC(=O)C(=O)O YMDB00175 [1,1,0,0,0,0|1,0,1]=4 64 B5R0.5 CC(=O)C(C)=O YMDB00367 [1,1,0,0,0,0|1,0,1]=4 65 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,1,0,0,0,0|1,0,0]=3 66 B5R0.5 CC(C)C(=O)O YMDB01320 [1,1,0,0,0,0|1,0,0]=3 67 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,1,0,0,0,0|1,0,0]=3 68 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,1,0,0,0,0|1,0,0]=3 69 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,1,0,0,0,0|1,0,0]=3 70 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,1,0,0,0,0|1,0,0]=3 71 B5R0.2 CCCCCO YMDB01470 [1,1,0,0,0,0|0,0,2]=4 72 B5R0.2 CSCCC=O YMDB01466 [1,1,0,0,0,0|0,0,0]=2 73 B5R0.2 CSCCCO YMDB01427 [1,1,0,0,0,0|0,0,2]=4 74 B5R0.2 NCCCC=O YMDB00587 [1,1,0,0,0,0|0,0,0]=2 75 B5R0.2 NCCCCN YMDB00132 [1,1,0,0,0,0|0,0,1]=3 76 B7R0.3 CCC(=O)CCSC YMDB01450 [0,2,0,0,0,0|1,0,0]=3 77 B7R0.3 COC(=O)CCSC YMDB01750 [0,2,0,0,0,0|1,0,0]=3 78 B7R0.5 C=C(C)C(=O)OCC YMDB01685 [0,2,0,0,0,0|2,0,0]=4 79 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,2,0,0,0,0|1,0,0]=3 80 B7R0.5 CCCC(O)C(=O)O YMDB01559 [0,2,0,0,0,0|1,0,0]=3 81 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [0,2,0,0,0,0|0,0,1]=3 82 B7R0.5 CCOC(=O)C(C)O YMDB01429 [0,2,0,0,0,0|2,0,0]=4 83 B7R0.5 NC(CCS)C(=O)O YMDB00371 [0,2,0,0,0,0|1,0,0]=3 84 B7R0.5 N[C@@H](CC=O)C(=O)O YMDB00034 [0,2,0,0,0,0|1,0,1]=4 85 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [0,2,0,0,0,0|1,0,0]=3 86 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [0,2,0,0,0,0|1,0,0]=3 87 B7R0.7 CCCC(=O)OCC YMDB01385 [0,2,0,0,0,0|1,0,0]=3 88 B7R0.10 CCC(=O)C(O)CC YMDB00804 [0,2,0,0,0,0|1,0,0]=3 89 B7R0.12 C\C=C(/C=O)CSC YMDB01485 [0,2,0,0,0,0|2,0,0]=4 90 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [0,2,0,0,0,0|1,0,0]=3 91 B7R0.9 C[N+](C)(C)CC(=O)[O-] YMDB01516 [0,2,0,0,0,0|2,0,0]=4 92 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,2,0,0,0,0|1,0,1]=4 93 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,2,0,0,0,0|1,0,1]=4 94 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,2,0,0,0,0|1,0,0]=3 95 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,2,0,0,0,0|1,0,0]=3 96 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,2,0,0,0,0|1,0,0]=3 97 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [0,2,0,0,0,0|1,0,0]=3 98 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [0,2,0,0,0,0|1,0,0]=3 99 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [0,2,0,0,0,0|1,0,0]=3 100 B7R0.15 CC=C(CC)C(=O)[O-] YMDB01379 [0,2,0,0,0,0|1,0,1]=4 101 B7R0.4 CC(=O)NCCC=O YMDB00315 [0,2,0,0,0,0|1,0,1]=4 102 B7R0.4 CCCCCC(=O)O YMDB01424 [0,2,0,0,0,0|1,0,0]=3 103 B7R0.4 CCCCCC(C)=O YMDB01337 [0,2,0,0,0,0|1,0,0]=3 104 B7R0.6 CC(=O)OCC(C)C YMDB00572 [0,2,0,0,0,0|1,0,0]=3 105 B7R0.6 CC(=O)OCC(C)C YMDB01589 [0,2,0,0,0,0|1,0,0]=3 106 B7R0.6 O=C(O)CCC(=O)O YMDB00338 [0,2,0,0,0,0|1,0,1]=4 107 B5R1.1 C1CSCN1 YMDB01400 [1,0,0,1,0,0|1,0,1]=4 108 B7R1.4 CC1SCCC1=O YMDB01467 [0,1,0,1,0,0|2,0,0]=4