0 B5R0.1 CC(C)=CCS YMDB01604 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.1 CC(C)CC=O YMDB00499 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.1 CCCC(=O)O YMDB01392 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.1 CCCC([O-])=S YMDB01781 [0,0,0,0,0,0|1,0,3]=4 4 B5R0.1 CCOC(C)=O YMDB00569 [0,0,0,0,0,0|1,0,1]=2 5 B5R0.1 NCCC(=O)O YMDB00195 [0,0,0,0,0,0|2,0,2]=4 6 B4R0.1 CC(=O)C=O YMDB00170 [1,0,0,0,0,0|1,0,0]=2 7 B4R0.1 CC(=O)CN YMDB00892 [1,0,0,0,0,0|1,0,1]=3 8 B4R0.1 CC(C)C=O YMDB00482 [1,0,0,0,0,0|2,0,1]=4 9 B4R0.1 CC=[N+]([O-])[O-] YMDB00370 [1,0,0,0,0,0|2,0,1]=4 10 B4R0.1 CCC(=O)O YMDB00857 [1,0,0,0,0,0|1,0,1]=3 11 B4R0.1 CN(C)C=O YMDB01396 [1,0,0,0,0,0|3,0,0]=4 12 B4R0.1 C[C@@H](O)C=O YMDB00111 [1,0,0,0,0,0|1,0,2]=4 13 B4R0.1 C[C@H](O)C=O YMDB00167 [1,0,0,0,0,0|1,0,2]=4 14 B4R0.1 NCC(=O)O YMDB00016 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 O=C(O)CO YMDB00807 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 O=CC(=O)O YMDB00033 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.2 C=COCC YMDB01335 [1,0,0,0,0,0|1,0,2]=4 18 B4R0.2 CCOC=O YMDB01684 [1,0,0,0,0,0|1,0,1]=3 19 B4R0.2 CCSCC YMDB01672 [1,0,0,0,0,0|1,0,2]=4 20 B4R0.2 CSCSC YMDB01436 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.2 CSSSC YMDB01438 [1,0,0,0,0,0|3,0,0]=4 22 B4R0.2 NCCC=O YMDB00048 [1,0,0,0,0,0|1,0,2]=4 23 B6R0.1 CCCC(=O)OC YMDB01743 [0,1,0,0,0,0|0,0,2]=3 24 B6R0.1 CCOC(=O)CC YMDB01331 [0,1,0,0,0,0|1,0,1]=3 25 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,1,0,0,0,0|1,0,2]=4 26 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,1,0,0,0,0|1,0,2]=4 27 B6R0.2 NC(=O)NC(=O)O YMDB00124 [0,1,0,0,0,0|3,0,0]=4 28 B6R0.2 O=C(O)CC(=O)O YMDB01566 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,1,0,0,0,0|1,0,1]=3 30 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,1,0,0,0,0|0,0,1]=2 31 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,1,0,0,0,0|1,0,2]=4 32 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,1,0,0,0,0|1,0,2]=4 33 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,1,0,0,0,0|1,0,2]=4 34 B6R0.3 COC(=O)C(C)C YMDB01748 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [0,1,0,0,0,0|2,0,1]=4 36 B6R0.4 CCCCC(=O)O YMDB01484 [0,1,0,0,0,0|1,0,2]=4 37 B6R0.4 CCCOC(C)=O YMDB01390 [0,1,0,0,0,0|0,0,2]=3 38 B6R0.4 NCCCC(=O)O YMDB00335 [0,1,0,0,0,0|1,0,2]=4 39 B6R0.4 O=CCCC(=O)O YMDB00236 [0,1,0,0,0,0|2,0,1]=4 40 B6R1.2 CC1=CC=CS1 YMDB01462 [0,0,0,1,0,0|0,1,1]=3 41 B6R1.2 CC1=CSC=N1 YMDB01620 [0,0,0,1,0,0|2,0,1]=4 42 B6R1.2 O=C1CCCO1 YMDB01418 [0,0,0,1,0,0|1,0,1]=3 43 B3R0.1 C=CC=O YMDB00812 [2,0,0,0,0,0|0,0,0]=2 44 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|0,0,1]=3 45 B3R0.1 NCC=O YMDB00771 [2,0,0,0,0,0|1,0,1]=4 46 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|1,0,1]=4 47 B3R0.2 CC(=O)O YMDB00056 [2,0,0,0,0,0|1,0,0]=3 48 B3R0.2 CC(C)O YMDB01718 [2,0,0,0,0,0|0,0,2]=4 49 B3R0.2 CC(N)=O YMDB01563 [2,0,0,0,0,0|1,0,0]=3 50 B3R0.2 NC(N)=O YMDB00003 [2,0,0,0,0,0|2,0,0]=4 51 B3R0.2 O=C(O)O YMDB00382 [2,0,0,0,0,0|2,0,0]=4 52 B5R0.3 CCC(C)C=O YMDB00485 [1,1,0,0,0,0|0,0,2]=4 53 B5R0.3 O=C(CO)CO YMDB00018 [1,1,0,0,0,0|1,0,1]=4 54 B5R0.5 CC(=O)C(=O)O YMDB00175 [1,1,0,0,0,0|1,0,0]=3 55 B5R0.5 CC(=O)C(C)=O YMDB00367 [1,1,0,0,0,0|0,0,0]=2 56 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,1,0,0,0,0|0,0,1]=3 57 B5R0.5 CC(C)C(=O)O YMDB01320 [1,1,0,0,0,0|1,0,1]=4 58 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,1,0,0,0,0|1,0,1]=4 59 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,1,0,0,0,0|1,0,1]=4 60 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,1,0,0,0,0|1,0,1]=4 61 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,1,0,0,0,0|1,0,1]=4 62 B5R0.2 CSCCC=O YMDB01466 [1,1,0,0,0,0|0,0,2]=4 63 B5R0.2 NCCCC=O YMDB00587 [1,1,0,0,0,0|0,0,2]=4 64 B7R0.3 CCC(=O)CCSC YMDB01450 [0,2,0,0,0,0|0,0,2]=4 65 B7R0.3 COC(=O)CCSC YMDB01750 [0,2,0,0,0,0|0,0,2]=4 66 B7R0.5 C=C(C)C(=O)OCC YMDB01685 [0,2,0,0,0,0|1,0,1]=4 67 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,2,0,0,0,0|0,0,1]=3 68 B7R0.5 CCOC(=O)C(C)O YMDB01429 [0,2,0,0,0,0|1,0,1]=4 69 B7R0.7 CCCC(=O)OCC YMDB01385 [0,2,0,0,0,0|0,0,2]=4 70 B7R0.10 CCC(=O)C(O)CC YMDB00804 [0,2,0,0,0,0|0,0,2]=4 71 B7R0.12 C\C=C(/C=O)CSC YMDB01485 [0,2,0,0,0,0|1,0,1]=4 72 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [0,2,0,0,0,0|0,0,2]=4 73 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,2,0,0,0,0|1,0,1]=4 74 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,2,0,0,0,0|1,0,1]=4 75 B7R0.15 CC=C(CC)C(=O)[O-] YMDB01379 [0,2,0,0,0,0|1,0,0]=3 76 B7R0.4 CC(=O)NCCC=O YMDB00315 [0,2,0,0,0,0|1,0,1]=4 77 B7R0.4 CCCCCC(C)=O YMDB01337 [0,2,0,0,0,0|0,0,2]=4 78 B7R0.4 C\C=C\C=C\C(=O)O YMDB01784 [0,2,0,0,0,0|1,0,0]=3 79 B7R0.6 CC(=O)OCC(C)C YMDB00572 [0,2,0,0,0,0|0,0,2]=4 80 B7R0.6 CC(=O)OCC(C)C YMDB01589 [0,2,0,0,0,0|0,0,2]=4 81 B7R0.6 O=C(O)\C=C\C(=O)O YMDB00101 [0,2,0,0,0,0|1,0,1]=4 82 B5R1.1 C1=CSC=C1 YMDB01792 [1,0,0,1,0,0|0,1,1]=4 83 B7R1.1 CCC1=CC=CO1 YMDB01437 [0,1,0,1,0,0|0,0,2]=4 84 B7R1.1 CSC1=CSC=C1 YMDB01449 [0,1,0,1,0,0|2,0,0]=4 85 B7R1.1 O=CC1=CC=CO1 YMDB01459 [0,1,0,1,0,0|1,0,1]=4 86 B7R1.1 OCC1=CC=CS1 YMDB01447 [0,1,0,1,0,0|0,1,1]=4 87 B7R1.1 SCC1=CC=CO1 YMDB01433 [0,1,0,1,0,0|0,0,2]=4 88 B7R1.3 CC1=NC=CC=C1 YMDB01458 [0,1,0,1,0,0|1,0,1]=4 89 B7R1.4 CC1=C(S)C=CO1 YMDB01443 [0,1,0,1,0,0|0,0,2]=4 90 B7R1.4 CC1=C(S)C=CS1 YMDB01502 [0,1,0,1,0,0|0,1,1]=4 91 B7R1.4 CC1SCCC1=O YMDB01467 [0,1,0,1,0,0|1,0,1]=4