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|1,0,0]=1 3 B5R0.1 CCCC(=O)O YMDB01392 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.1 CCCC([O-])=S YMDB01781 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.1 CCOC(C)=O YMDB00569 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.1 NCCC(=O)O YMDB00195 [0,0,0,0,0,0|2,0,1]=3 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|1,0,1]=3 9 B4R0.1 CC(C)CO YMDB00573 [1,0,0,0,0,0|1,0,0]=2 10 B4R0.1 CC(O)CO YMDB01405 [1,0,0,0,0,0|2,0,0]=3 11 B4R0.1 CCC(=O)O YMDB00857 [1,0,0,0,0,0|2,0,1]=4 12 B4R0.1 CN(C)C=O YMDB01396 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.1 C[C@@H](O)C=O YMDB00111 [1,0,0,0,0,0|2,0,1]=4 14 B4R0.1 C[C@H](O)C=O YMDB00167 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 NCC(=O)O YMDB00016 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.2 C=COCC YMDB01335 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.2 CCCCO YMDB01386 [1,0,0,0,0,0|1,0,0]=2 18 B4R0.2 CCOC=O YMDB01684 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.2 CCSCC YMDB01672 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.2 CSCCO YMDB01590 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.2 CSCSC YMDB01436 [1,0,0,0,0,0|3,0,0]=4 22 B4R0.2 NCCC=O YMDB00048 [1,0,0,0,0,0|1,0,1]=3 23 B4R0.2 NCCCN YMDB00042 [1,0,0,0,0,0|1,0,0]=2 24 B4R0.2 OCCCO YMDB02312 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.1 CCC(C)CCO YMDB01428 [0,1,0,0,0,0|1,0,0]=2 26 B6R0.1 CCCC(=O)OC YMDB01743 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.2 CC(C)CC(=O)O YMDB01606 [0,1,0,0,0,0|1,0,1]=3 28 B6R0.2 CC(C)SC(C)C YMDB01478 [0,1,0,0,0,0|2,0,0]=3 29 B6R0.2 CC(O)CC(=O)O YMDB01561 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.3 CC(CN)C(=O)O YMDB01560 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.3 COC(=O)C(C)C YMDB01748 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.4 CC(C)CCCO YMDB01348 [0,1,0,0,0,0|1,0,0]=2 33 B6R0.4 CCCCC(C)O YMDB01793 [0,1,0,0,0,0|2,0,0]=3 34 B6R0.4 CCCOC(C)=O YMDB01390 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.4 NCCCC(=O)O YMDB00335 [0,1,0,0,0,0|2,0,1]=4 36 B6R0.5 C[N+](C)(C)CCO YMDB00227 [0,1,0,0,0,0|2,0,0]=3 37 B6R0.5 NCCS(=O)(=O)O YMDB00772 [0,1,0,0,0,0|3,0,0]=4 38 B3R0.1 CCC=O YMDB00911 [2,0,0,0,0,0|1,0,1]=4 39 B3R0.1 CCCO YMDB01395 [2,0,0,0,0,0|1,0,0]=3 40 B3R0.1 NCC=O YMDB00771 [2,0,0,0,0,0|1,0,1]=4 41 B3R0.1 NCCO YMDB00009 [2,0,0,0,0,0|1,0,0]=3 42 B3R0.1 OCCO YMDB01564 [2,0,0,0,0,0|2,0,0]=4 43 B3R0.2 CC(C)O YMDB01718 [2,0,0,0,0,0|1,0,0]=3 44 B3R0.2 CC(N)=O YMDB01563 [2,0,0,0,0,0|1,0,1]=4 45 B5R0.3 CCC(C)C=O YMDB00485 [1,1,0,0,0,0|0,0,1]=3 46 B5R0.3 CCC(C)CO YMDB00567 [1,1,0,0,0,0|0,0,0]=2 47 B5R0.3 CCC(O)CO YMDB02307 [1,1,0,0,0,0|1,0,0]=3 48 B5R0.3 OCC(O)CO YMDB00283 [1,1,0,0,0,0|2,0,0]=4 49 B5R0.5 CC(=O)[C@@H](C)O YMDB00410 [1,1,0,0,0,0|1,0,1]=4 50 B5R0.5 CC(C)C(=O)O YMDB01320 [1,1,0,0,0,0|1,0,1]=4 51 B5R0.5 CC(C)C(C)O YMDB01346 [1,1,0,0,0,0|0,0,0]=2 52 B5R0.5 CC(O)C(C)O YMDB01407 [1,1,0,0,0,0|1,0,0]=3 53 B5R0.5 C[C@@H](O)[C@@H](C)O YMDB00413 [1,1,0,0,0,0|1,0,0]=3 54 B5R0.2 CCCCCO YMDB01470 [1,1,0,0,0,0|1,0,0]=3 55 B5R0.2 CCSSCC YMDB01671 [1,1,0,0,0,0|2,0,0]=4 56 B5R0.2 CSCCC=O YMDB01466 [1,1,0,0,0,0|1,0,1]=4 57 B5R0.2 CSCCCO YMDB01427 [1,1,0,0,0,0|1,0,0]=3 58 B5R0.2 NCCCC=O YMDB00587 [1,1,0,0,0,0|0,0,1]=3 59 B5R0.2 NCCCCN YMDB00132 [1,1,0,0,0,0|0,0,0]=2 60 B7R0.7 CCCC(S)CCO YMDB01417 [0,2,0,0,0,0|2,0,0]=4 61 B7R0.7 CCOC(C)OCC YMDB01369 [0,2,0,0,0,0|2,0,0]=4 62 B7R0.9 CC(=O)CC(C)(C)S YMDB01415 [0,2,0,0,0,0|1,0,1]=4 63 B7R0.16 CC(C)C(C)C(C)C YMDB01344 [0,2,0,0,0,0|1,0,0]=3 64 B7R0.16 CC(C)C(O)C(=O)O YMDB01318 [0,2,0,0,0,0|1,0,1]=4 65 B7R0.16 CC(C)[C@@H](N)C(=O)O YMDB01000 [0,2,0,0,0,0|1,0,1]=4 66 B7R0.16 CC(C)[C@H](N)C(=O)O YMDB00152 [0,2,0,0,0,0|1,0,1]=4 67 B7R0.4 CC(C)CCCCO YMDB01409 [0,2,0,0,0,0|1,0,0]=3 68 B7R0.4 CCCCCC(C)O YMDB01343 [0,2,0,0,0,0|2,0,0]=4 69 B7R0.6 CC(=O)OCC(C)C YMDB00572 [0,2,0,0,0,0|1,0,1]=4 70 B7R0.6 CC(=O)OCC(C)C YMDB01589 [0,2,0,0,0,0|1,0,1]=4 71 B5R1.1 C1CSCN1 YMDB01400 [1,0,0,1,0,0|1,0,0]=3 72 B7R1.1 OCC1CCCC1 YMDB01361 [0,1,0,1,0,0|1,0,0]=3 73 B7R1.3 CC1SCCSS1 YMDB01497 [0,1,0,1,0,0|2,0,0]=4 74 B7R1.3 OC1CCCCC1 YMDB01398 [0,1,0,1,0,0|2,0,0]=4