0 B5R0.1 CC(C)=CCS YMDB01604 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.1 CCCC(=O)O YMDB01392 [0,0,0,0,0,0|0,0,2]=2 2 B5R0.1 CCCC([O-])=S YMDB01781 [0,0,0,0,0,0|0,1,3]=4 3 B5R0.1 CCOC(C)=O YMDB00569 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.1 NCCC(=O)O YMDB00195 [0,0,0,0,0,0|1,0,2]=3 5 B4R0.1 CC(=O)C=O YMDB00170 [1,0,0,0,0,0|2,0,0]=3 6 B4R0.1 CC(=O)CN YMDB00892 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.1 CC=[N+]([O-])[O-] YMDB00370 [1,0,0,0,0,0|1,0,2]=4 8 B4R0.1 CCC(=O)O YMDB00857 [1,0,0,0,0,0|0,0,1]=2 9 B4R0.1 C[C@@H](O)C=O YMDB00111 [1,0,0,0,0,0|2,0,1]=4 10 B4R0.1 C[C@H](O)C=O YMDB00167 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 NCC(=O)O YMDB00016 [1,0,0,0,0,0|1,0,1]=3 12 B4R0.1 O=C(O)CO YMDB00807 [1,0,0,0,0,0|1,0,1]=3 13 B4R0.1 O=CC(=O)O YMDB00033 [1,0,0,0,0,0|1,0,0]=2 14 B4R0.2 C=COCC YMDB01335 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.2 CCCCO YMDB01386 [1,0,0,0,0,0|0,0,3]=4 16 B4R0.2 CCOC=O YMDB01684 [1,0,0,0,0,0|1,0,1]=3 17 B4R0.2 CSCCO YMDB01590 [1,0,0,0,0,0|1,0,2]=4 18 B4R0.2 NCCC=O YMDB00048 [1,0,0,0,0,0|1,0,2]=4 19 B6R0.1 CCCC(=O)OC YMDB01743 [0,1,0,0,0,0|0,0,2]=3 20 B6R0.1 CCOC(=O)CC YMDB01331 [0,1,0,0,0,0|2,0,1]=4 21 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,1,0,0,0,0|0,0,2]=3 22 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,1,0,0,0,0|0,0,2]=3 23 B6R0.2 NC(=O)NC(=O)O YMDB00124 [0,1,0,0,0,0|2,0,0]=3 24 B6R0.2 O=C(O)CC(=O)O YMDB01566 [0,1,0,0,0,0|1,0,1]=3 25 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,1,0,0,0,0|1,0,2]=4 26 B6R0.3 CCC(=O)C(=O)O YMDB00071 [0,1,0,0,0,0|0,0,1]=2 27 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,1,0,0,0,0|1,0,1]=3 28 B6R0.3 CCC(C)C(=O)O YMDB01587 [0,1,0,0,0,0|0,0,2]=3 29 B6R0.3 CCC(O)C(=O)O YMDB00441 [0,1,0,0,0,0|0,0,2]=3 30 B6R0.3 CC[C@H](N)C(=O)O YMDB01570 [0,1,0,0,0,0|0,0,2]=3 31 B6R0.3 C[C@@H](CO)C(=O)O YMDB00337 [0,1,0,0,0,0|1,0,2]=4 32 B6R0.3 N[C@@H](C=O)C(=O)O YMDB01041 [0,1,0,0,0,0|1,0,1]=3 33 B6R0.3 N[C@@H](CO)C(=O)O YMDB00112 [0,1,0,0,0,0|1,0,2]=4 34 B6R0.3 N[C@@H](CS)C(=O)O YMDB00046 [0,1,0,0,0,0|1,0,2]=4 35 B6R0.3 N[C@H](CO)C(=O)O YMDB00284 [0,1,0,0,0,0|1,0,2]=4 36 B6R0.3 N[C@H](CS)C(=O)O YMDB00913 [0,1,0,0,0,0|1,0,2]=4 37 B6R0.3 O=C(O)C(O)CO YMDB02321 [0,1,0,0,0,0|1,0,2]=4 38 B6R0.3 O=C(O)[C@H](O)CO YMDB02299 [0,1,0,0,0,0|1,0,2]=4 39 B6R0.4 CCCCC(=O)O YMDB01484 [0,1,0,0,0,0|0,0,2]=3 40 B6R0.4 CCCOC(C)=O YMDB01390 [0,1,0,0,0,0|1,0,2]=4 41 B6R0.4 NCCCC(=O)O YMDB00335 [0,1,0,0,0,0|0,0,2]=3 42 B6R0.4 O=CCCC(=O)O YMDB00236 [0,1,0,0,0,0|1,0,1]=3 43 B6R0.5 CCOP(=O)(O)O YMDB02306 [0,1,0,0,0,0|2,0,1]=4 44 B6R1.2 CC1=CC=CS1 YMDB01462 [0,0,0,1,0,0|1,1,1]=4 45 B6R1.2 O=C1CCCO1 YMDB01418 [0,0,0,1,0,0|0,0,2]=3 46 B3R0.1 C=CC=O YMDB00812 [2,0,0,0,0,0|0,0,0]=2 47 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|0,0,1]=3 48 B3R0.1 CCCO YMDB01395 [2,0,0,0,0,0|0,0,2]=4 49 B3R0.1 NCC=O YMDB00771 [2,0,0,0,0,0|1,0,1]=4 50 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|1,0,1]=4 51 B3R0.2 CC(=O)O YMDB00056 [2,0,0,0,0,0|0,0,0]=2 52 B3R0.2 CC(C)O YMDB01718 [2,0,0,0,0,0|1,0,1]=4 53 B3R0.2 CC(N)=O YMDB01563 [2,0,0,0,0,0|1,0,0]=3 54 B3R0.2 NC(N)=O YMDB00003 [2,0,0,0,0,0|2,0,0]=4 55 B3R0.2 O=C(O)O YMDB00382 [2,0,0,0,0,0|1,0,0]=3 56 B5R0.3 O=C(CO)CO YMDB00018 [1,1,0,0,0,0|1,0,1]=4 57 B5R0.5 CC(=O)C(=O)O YMDB00175 [1,1,0,0,0,0|0,0,0]=2 58 B5R0.5 CC(=O)C(C)=O YMDB00367 [1,1,0,0,0,0|1,0,0]=3 59 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,1,0,0,0,0|1,0,1]=4 60 B5R0.5 CC(C)C(=O)O YMDB01320 [1,1,0,0,0,0|0,0,1]=3 61 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,1,0,0,0,0|0,0,1]=3 62 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,1,0,0,0,0|0,0,1]=3 63 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,1,0,0,0,0|0,0,1]=3 64 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,1,0,0,0,0|0,0,1]=3 65 B5R0.2 CSCCC=O YMDB01466 [1,1,0,0,0,0|0,0,2]=4 66 B5R0.2 NCCCC=O YMDB00587 [1,1,0,0,0,0|0,0,2]=4 67 B7R0.3 COC(=O)CCSC YMDB01750 [0,2,0,0,0,0|0,0,2]=4 68 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [0,2,0,0,0,0|1,0,1]=4 69 B7R0.5 CCCC(O)C(=O)O YMDB01559 [0,2,0,0,0,0|0,0,2]=4 70 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [0,2,0,0,0,0|0,0,2]=4 71 B7R0.5 CCOC(=O)C(C)O YMDB01429 [0,2,0,0,0,0|1,0,1]=4 72 B7R0.5 NC(CCS)C(=O)O YMDB00371 [0,2,0,0,0,0|0,0,2]=4 73 B7R0.5 N[C@@H](CC=O)C(=O)O YMDB00034 [0,2,0,0,0,0|1,0,1]=4 74 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [0,2,0,0,0,0|0,0,2]=4 75 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [0,2,0,0,0,0|0,0,2]=4 76 B7R0.7 CCCC(=O)OCC YMDB01385 [0,2,0,0,0,0|0,0,2]=4 77 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,2,0,0,0,0|0,0,1]=3 78 B7R0.16 CC(C(=O)O)C(=O)O YMDB01567 [0,2,0,0,0,0|1,0,1]=4 79 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,2,0,0,0,0|0,0,1]=3 80 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,2,0,0,0,0|0,0,2]=4 81 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,2,0,0,0,0|0,0,2]=4 82 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,2,0,0,0,0|0,0,2]=4 83 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O YMDB00214 [0,2,0,0,0,0|0,0,2]=4 84 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O YMDB00802 [0,2,0,0,0,0|0,0,2]=4 85 B7R0.16 C[C@H](O)[C@H](N)C(=O)O YMDB00295 [0,2,0,0,0,0|0,0,2]=4 86 B7R0.15 CC=C(CC)C(=O)[O-] YMDB01379 [0,2,0,0,0,0|0,0,1]=3 87 B7R0.4 CCCCCC(=O)O YMDB01424 [0,2,0,0,0,0|0,0,2]=4 88 B7R0.4 C\C=C\C=C\C(=O)O YMDB01784 [0,2,0,0,0,0|0,0,0]=2 89 B7R0.6 O=C(O)CCC(=O)O YMDB00338 [0,2,0,0,0,0|1,0,1]=4 90 B7R0.6 O=C(O)\C=C\C(=O)O YMDB00101 [0,2,0,0,0,0|0,0,1]=3 91 B5R1.1 C1=CSC=C1 YMDB01792 [1,0,0,1,0,0|0,1,1]=4 92 B7R1.1 CCC1=CC=CO1 YMDB01437 [0,1,0,1,0,0|1,0,1]=4 93 B7R1.1 O=CC1=CC=CO1 YMDB01459 [0,1,0,1,0,0|0,0,1]=3 94 B7R1.1 OCC1=CC=CS1 YMDB01447 [0,1,0,1,0,0|0,1,1]=4 95 B7R1.1 SCC1=CC=CO1 YMDB01433 [0,1,0,1,0,0|0,1,1]=4 96 B7R1.4 CC1=C(S)C=CO1 YMDB01443 [0,1,0,1,0,0|1,0,1]=4