0 B5R0.1 CC(C)=CCS YMDB01604 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.1 CC(C)CC=O YMDB00499 [0,0,0,0,0,0|1,0,1]=2 2 B5R0.1 CC(C)CCO YMDB00570 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.1 CCOC(C)=O YMDB00569 [0,0,0,0,0,0|2,0,2]=4 4 B4R0.1 CC(=O)C=O YMDB00170 [1,0,0,0,0,0|2,0,1]=4 5 B4R0.1 CC(C)C=O YMDB00482 [1,0,0,0,0,0|1,0,0]=2 6 B4R0.1 CC(C)CO YMDB00573 [1,0,0,0,0,0|1,0,1]=3 7 B4R0.1 CC(O)CO YMDB01405 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.1 CC=[N+]([O-])[O-] YMDB00370 [1,0,0,0,0,0|3,0,0]=4 9 B4R0.1 CN(C)C=O YMDB01396 [1,0,0,0,0,0|2,0,0]=3 10 B4R0.1 C[C@@H](O)C=O YMDB00111 [1,0,0,0,0,0|2,0,0]=3 11 B4R0.1 C[C@H](O)C=O YMDB00167 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.2 C=COCC YMDB01335 [1,0,0,0,0,0|1,0,1]=3 13 B4R0.2 CCCCO YMDB01386 [1,0,0,0,0,0|1,0,2]=4 14 B4R0.2 CCOC=O YMDB01684 [1,0,0,0,0,0|2,0,0]=3 15 B4R0.2 CCSCC YMDB01672 [1,0,0,0,0,0|1,0,1]=3 16 B4R0.2 CSCCO YMDB01590 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.2 CSCSC YMDB01436 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.2 CSSSC YMDB01438 [1,0,0,0,0,0|3,0,0]=4 19 B4R0.2 NCCC=O YMDB00048 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.1 CCC(C)CCO YMDB01428 [0,1,0,0,0,0|1,0,2]=4 21 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,1,0,0,0,0|1,0,1]=3 22 B6R0.2 CC(C)SC(C)C YMDB01478 [0,1,0,0,0,0|1,0,1]=3 23 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.3 CCC(=O)C(C)=O YMDB01434 [0,1,0,0,0,0|1,0,2]=4 25 B6R0.3 COC(=O)C(C)C YMDB01748 [0,1,0,0,0,0|1,0,0]=2 26 B6R0.4 CC(C)CCCO YMDB01348 [0,1,0,0,0,0|0,0,2]=3 27 B6R0.4 CCCCC(C)O YMDB01793 [0,1,0,0,0,0|1,0,2]=4 28 B6R1.2 CC1=CC=CS1 YMDB01462 [0,0,0,1,0,0|1,0,2]=4 29 B3R0.1 C=CC=O YMDB00812 [2,0,0,0,0,0|1,0,1]=4 30 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|1,0,0]=3 31 B3R0.1 CCCO YMDB01395 [2,0,0,0,0,0|1,0,1]=4 32 B3R0.1 NCC=O YMDB00771 [2,0,0,0,0,0|2,0,0]=4 33 B3R0.1 O=CCO YMDB00343 [2,0,0,0,0,0|2,0,0]=4 34 B3R0.2 CC(C)O YMDB01718 [2,0,0,0,0,0|1,0,0]=3 35 B5R0.3 CCC(C)C=O YMDB00485 [1,1,0,0,0,0|1,0,0]=3 36 B5R0.3 CCC(C)CO YMDB00567 [1,1,0,0,0,0|0,0,1]=3 37 B5R0.3 CCC(O)CO YMDB02307 [1,1,0,0,0,0|1,0,1]=4 38 B5R0.3 O=C[C@H](O)CO YMDB00575 [1,1,0,0,0,0|2,0,0]=4 39 B5R0.5 CC(=O)C(C)=O YMDB00367 [1,1,0,0,0,0|1,0,1]=4 40 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,1,0,0,0,0|1,0,0]=3 41 B5R0.5 CC(C)C(=O)O YMDB01320 [1,1,0,0,0,0|1,0,0]=3 42 B5R0.5 CC(C)C(C)O YMDB01346 [1,1,0,0,0,0|0,0,1]=3 43 B5R0.5 CC(O)C(C)O YMDB01407 [1,1,0,0,0,0|1,0,1]=4 44 B5R0.5 C[C@@H](N)C(=O)O YMDB00993 [1,1,0,0,0,0|2,0,0]=4 45 B5R0.5 C[C@@H](O)C(=O)O YMDB00287 [1,1,0,0,0,0|2,0,0]=4 46 B5R0.5 C[C@@H](O)[C@@H](C)O YMDB00413 [1,1,0,0,0,0|1,0,1]=4 47 B5R0.5 C[C@H](N)C(=O)O YMDB00154 [1,1,0,0,0,0|2,0,0]=4 48 B5R0.5 C[C@H](O)C(=O)O YMDB00247 [1,1,0,0,0,0|2,0,0]=4 49 B5R0.2 CCCCCO YMDB01470 [1,1,0,0,0,0|0,0,2]=4 50 B5R0.2 CCSSCC YMDB01671 [1,1,0,0,0,0|1,0,1]=4 51 B5R0.2 CSCCC=O YMDB01466 [1,1,0,0,0,0|1,0,1]=4 52 B5R0.2 CSCCCO YMDB01427 [1,1,0,0,0,0|1,0,1]=4 53 B5R0.2 NCCCC=O YMDB00587 [1,1,0,0,0,0|1,0,1]=4 54 B7R0.5 CCOC(=O)C(C)O YMDB01429 [0,2,0,0,0,0|1,0,1]=4 55 B7R0.7 CCOC(C)OCC YMDB01369 [0,2,0,0,0,0|1,0,1]=4 56 B7R0.10 CCC(=O)C(O)CC YMDB00804 [0,2,0,0,0,0|1,0,1]=4 57 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [0,2,0,0,0,0|0,0,1]=3 58 B7R0.16 CC(C)C(=O)C(=O)O YMDB00365 [0,2,0,0,0,0|1,0,0]=3 59 B7R0.16 CC(C)C(C)C(C)C YMDB01344 [0,2,0,0,0,0|0,0,2]=4 60 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,2,0,0,0,0|1,0,1]=4 61 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,2,0,0,0,0|1,0,1]=4 62 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,2,0,0,0,0|1,0,1]=4 63 B7R0.4 CC(C)CCCCO YMDB01409 [0,2,0,0,0,0|0,0,2]=4 64 B7R0.6 CC(=O)OCC(C)C YMDB00572 [0,2,0,0,0,0|0,0,1]=3 65 B7R0.6 CC(=O)OCC(C)C YMDB01589 [0,2,0,0,0,0|0,0,1]=3 66 B7R1.1 OCC1CCCC1 YMDB01361 [0,1,0,1,0,0|0,0,2]=4 67 B7R1.3 CC1SCCSS1 YMDB01497 [0,1,0,1,0,0|2,0,0]=4 68 B7R1.4 CC1SCCC1=O YMDB01467 [0,1,0,1,0,0|1,0,1]=4