0 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,0,0,0,0,0|1,0,2]=3 1 B6R0.2 CC(C)SC(C)C YMDB01478 [0,0,0,0,0,0|2,0,2]=4 2 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,0,0,0,0,0|2,0,2]=4 3 B6R0.2 NC(=O)NC(=O)O YMDB00124 [0,0,0,0,0,0|4,0,0]=4 4 B6R0.2 O=C(O)CC(=O)O YMDB01566 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.1 CC(C)=CCS YMDB01604 [1,0,0,0,0,0|0,1,1]=3 6 B5R0.1 CC(C)CC=O YMDB00499 [1,0,0,0,0,0|0,0,2]=3 7 B5R0.1 CCCC(=O)O YMDB01392 [1,0,0,0,0,0|1,0,2]=4 8 B5R0.1 CCOC(C)=O YMDB00569 [1,0,0,0,0,0|1,0,1]=3 9 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [0,1,0,0,0,0|0,0,2]=3 10 B7R0.9 C[N+](C)(C)CC(=O)[O-] YMDB01516 [0,1,0,0,0,0|2,0,1]=4 11 B7R0.16 CC(=O)[C@H](N)C(=O)O YMDB00695 [0,1,0,0,0,0|2,0,1]=4 12 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,1,0,0,0,0|1,0,1]=3 13 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,1,0,0,0,0|1,0,2]=4 14 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,1,0,0,0,0|1,0,2]=4 15 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,1,0,0,0,0|1,0,2]=4 16 B5R0.5 CC(=O)C(=O)O YMDB00175 [0,0,0,0,1,0|2,0,0]=3 17 B5R0.5 CC(=O)C(C)=O YMDB00367 [0,0,0,0,1,0|1,0,0]=2 18 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [0,0,0,0,1,0|1,0,1]=3 19 B5R0.5 CC(C)C(=O)O YMDB01320 [0,0,0,0,1,0|1,0,1]=3 20 B5R0.5 CC(C)C(C)O YMDB01346 [0,0,0,0,1,0|0,0,3]=4 21 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [0,0,0,0,1,0|2,0,1]=4 22 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [0,0,0,0,1,0|2,0,1]=4 23 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [0,0,0,0,1,0|2,0,1]=4 24 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [0,0,0,0,1,0|2,0,1]=4 25 B7R0.6 CC(=O)OCC(C)C YMDB00572 [0,0,0,0,0,1|0,0,2]=3 26 B7R0.6 CC(=O)OCC(C)C YMDB01589 [0,0,0,0,0,1|0,0,2]=3 27 B7R0.6 O=C(O)\C=C\C(=O)O YMDB00101 [0,0,0,0,0,1|3,0,0]=4 28 B4R0.1 CC(=O)C=O YMDB00170 [2,0,0,0,0,0|1,0,0]=3 29 B4R0.1 CC(=O)CN YMDB00892 [2,0,0,0,0,0|1,0,1]=4 30 B4R0.1 CC(C)C=O YMDB00482 [2,0,0,0,0,0|0,0,1]=3 31 B4R0.1 CCC(=O)O YMDB00857 [2,0,0,0,0,0|1,0,1]=4 32 B4R0.1 CN(C)C=O YMDB01396 [2,0,0,0,0,0|1,0,0]=3 33 B4R0.1 C[C@@H](O)C=O YMDB00111 [2,0,0,0,0,0|1,0,1]=4 34 B4R0.1 C[C@H](O)C=O YMDB00167 [2,0,0,0,0,0|1,0,1]=4 35 B4R0.1 O=CC(=O)O YMDB00033 [2,0,0,0,0,0|2,0,0]=4 36 B4R0.2 CCOC=O YMDB01684 [2,0,0,0,0,0|1,0,1]=4 37 B6R0.1 CCCC(=O)OC YMDB01743 [1,1,0,0,0,0|0,0,2]=4 38 B6R0.1 CCOC(=O)CC YMDB01331 [1,1,0,0,0,0|1,0,1]=4 39 B6R0.3 CCC(=O)C(=O)O YMDB00071 [1,1,0,0,0,0|1,0,1]=4 40 B6R0.3 CCC(=O)C(C)=O YMDB01434 [1,1,0,0,0,0|0,0,1]=3 41 B6R0.3 COC(=O)C(C)C YMDB01748 [1,1,0,0,0,0|1,0,1]=4 42 B6R0.4 CCCOC(C)=O YMDB01390 [1,1,0,0,0,0|0,0,2]=4 43 B8R0.9 CCC(C)COC(C)=O YMDB00568 [0,1,0,0,0,1|0,0,2]=4 44 B8R0.23 CC(C)CC(=O)C(=O)O YMDB00388 [0,1,0,0,0,1|1,0,1]=4 45 B8R0.2 CC[C@H](C)C(=O)C(=O)O YMDB00168 [0,2,0,0,0,0|1,0,1]=4 46 B8R0.5 CCOC(=O)CC(C)C YMDB01334 [0,2,0,0,0,0|0,0,2]=4 47 B6R1.2 CC1=CC=CS1 YMDB01462 [1,0,0,1,0,0|0,1,1]=4 48 B6R1.2 O=C1CCCO1 YMDB01418 [1,0,0,1,0,0|1,0,1]=4 49 B8R1.3 CC1=CN=C(C)C=N1 YMDB01598 [0,0,0,1,0,1|1,0,1]=4 50 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [0,1,0,1,0,0|1,0,1]=4 51 B8R1.50 CC1=C(O)C(=O)CC1 YMDB01663 [0,1,0,1,0,0|0,0,0]=2 52 B8R0.28 CC(=O)CCC=C(C)C YMDB00877 [0,0,0,0,0,2|0,0,0]=2 53 B8R0.28 CC(=O)OCCC(C)C YMDB00571 [0,0,0,0,0,2|0,0,2]=4