0 B7R0.4 CC(=O)NCCC=O YMDB00315 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.4 CC(C)CCCCO YMDB01409 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.4 CCCCCC(=O)O YMDB01424 [0,0,0,0,0,0|0,0,0]=0 3 B7R0.4 CCCCCC(C)=O YMDB01337 [0,0,0,0,0,0|1,0,0]=1 4 B7R0.4 CCCCCC(C)O YMDB01343 [0,0,0,0,0,0|1,0,1]=2 5 B7R0.4 C\C=C\C=C\C(=O)O YMDB01784 [0,0,0,0,0,0|0,0,4]=4 6 B6R0.4 CCCCC(=O)O YMDB01484 [1,0,0,0,0,0|0,0,0]=1 7 B6R0.4 CCCCC(C)O YMDB01793 [1,0,0,0,0,0|1,0,1]=3 8 B6R0.4 CCCOC(C)=O YMDB01390 [1,0,0,0,0,0|2,0,0]=3 9 B6R0.4 NCCCC(=O)O YMDB00335 [1,0,0,0,0,0|1,0,0]=2 10 B6R0.4 O=CCCC(=O)O YMDB00236 [1,0,0,0,0,0|1,0,1]=3 11 B6R0.6 CCCCCC=O YMDB01759 [1,0,0,0,0,0|0,0,0]=1 12 B6R0.6 CCCCCCO YMDB01473 [1,0,0,0,0,0|0,0,1]=2 13 B6R0.6 CCC\C=C/C=O YMDB01655 [1,0,0,0,0,0|0,0,2]=3 14 B6R0.6 CCC\C=C\CO YMDB01676 [1,0,0,0,0,0|0,0,3]=4 15 B6R0.6 CCOCCCO YMDB01423 [1,0,0,0,0,0|1,0,1]=3 16 B6R0.6 CC\C=C/CCO YMDB01420 [1,0,0,0,0,0|0,0,3]=4 17 B6R0.6 CC\C=C\CCO YMDB01421 [1,0,0,0,0,0|0,0,3]=4 18 B6R0.6 NCCCCCN YMDB02303 [1,0,0,0,0,0|2,0,1]=4 19 B8R0.6 C=CC(=O)CCCCC YMDB01444 [0,1,0,0,0,0|1,0,0]=2 20 B8R0.6 C=CC(O)CCCCC YMDB01352 [0,1,0,0,0,0|1,0,1]=3 21 B8R0.6 CCCCCC(=O)OC YMDB01333 [0,1,0,0,0,0|0,0,0]=1 22 B8R0.7 CC(=O)NCCCC=O YMDB00209 [0,1,0,0,0,0|2,0,1]=4 23 B8R0.7 CC(=O)NCCCCN YMDB00738 [0,1,0,0,0,0|2,0,0]=3 24 B8R0.7 CC(C)CCCCCO YMDB01717 [0,1,0,0,0,0|2,0,1]=4 25 B8R0.7 CCCCCCC(=O)O YMDB01705 [0,1,0,0,0,0|0,0,0]=1 26 B8R0.7 CCCCCOC(C)=O YMDB01471 [0,1,0,0,0,0|1,0,0]=2 27 B8R0.8 CCCC[C@H](N)C(=O)O YMDB01001 [0,1,0,0,0,0|0,0,0]=1 28 B8R0.8 CSCCC(=O)C(=O)O YMDB00421 [0,1,0,0,0,0|1,0,1]=3 29 B8R0.8 CSCC[C@@H](N)C(=O)O YMDB00816 [0,1,0,0,0,0|1,0,0]=2 30 B8R0.8 CSCC[C@H](N)C(=O)O YMDB00318 [0,1,0,0,0,0|1,0,0]=2 31 B8R0.8 NCCC[C@H](N)C(=O)O YMDB00353 [0,1,0,0,0,0|1,0,0]=2 32 B8R0.8 N[C@@H](CCC=O)C(=O)O YMDB00918 [0,1,0,0,0,0|1,0,1]=3 33 B8R0.9 CCC(C)COC(C)=O YMDB00568 [0,1,0,0,0,0|2,0,0]=3 34 B8R0.9 N#CC(N)CCC(=O)O YMDB00784 [0,1,0,0,0,0|1,0,1]=3 35 B8R0.9 NCC(=O)CCC(=O)O YMDB00083 [0,1,0,0,0,0|1,0,1]=3 36 B8R0.28 CC(=O)CCC=C(C)C YMDB00877 [0,1,0,0,0,0|1,0,2]=4 37 B8R0.28 CC(=O)OCCC(C)C YMDB00571 [0,1,0,0,0,0|2,0,0]=3 38 B8R1.1 CCC1CCC(=O)O1 YMDB01618 [0,0,0,1,0,0|0,0,0]=1 39 B8R1.7 CC(=O)C1=NCCC1 YMDB01451 [0,0,0,1,0,0|2,0,1]=4 40 B8R1.7 O=C(O)C1CCC=N1 YMDB00243 [0,0,0,1,0,0|1,0,1]=3 41 B8R1.7 O=C(O)[C@@H]1CCCN1 YMDB00378 [0,0,0,1,0,0|1,0,0]=2 42 B8R1.7 O=C(O)[C@H]1CCCN1 YMDB00903 [0,0,0,1,0,0|1,0,0]=2 43 B5R0.1 CCCC(=O)O YMDB01392 [2,0,0,0,0,0|0,0,0]=2 44 B5R0.1 CCCC([O-])=S YMDB01781 [2,0,0,0,0,0|0,1,1]=4 45 B5R0.1 CCOC(C)=O YMDB00569 [2,0,0,0,0,0|2,0,0]=4 46 B5R0.1 NCCC(=O)O YMDB00195 [2,0,0,0,0,0|1,0,0]=3 47 B5R0.2 CCCCCO YMDB01470 [2,0,0,0,0,0|0,0,0]=2 48 B5R0.2 CSCCC=O YMDB01466 [2,0,0,0,0,0|1,0,0]=3 49 B5R0.2 CSCCCO YMDB01427 [2,0,0,0,0,0|1,0,0]=3 50 B5R0.2 NCCCC=O YMDB00587 [2,0,0,0,0,0|1,0,0]=3 51 B5R0.2 NCCCCN YMDB00132 [2,0,0,0,0,0|2,0,0]=4 52 B7R0.3 CCC(=O)CCSC YMDB01450 [1,1,0,0,0,0|2,0,0]=4 53 B7R0.3 COC(=O)CCSC YMDB01750 [1,1,0,0,0,0|1,0,0]=3 54 B7R0.5 CCCC(=O)C(C)=O YMDB01708 [1,1,0,0,0,0|1,0,1]=4 55 B7R0.5 CCCC(O)C(=O)O YMDB01559 [1,1,0,0,0,0|0,0,0]=2 56 B7R0.5 CCC[C@@H](N)C(=O)O YMDB00822 [1,1,0,0,0,0|0,0,0]=2 57 B7R0.5 NC(CCS)C(=O)O YMDB00371 [1,1,0,0,0,0|1,0,0]=3 58 B7R0.5 N[C@@H](CC=O)C(=O)O YMDB00034 [1,1,0,0,0,0|1,0,1]=4 59 B7R0.5 N[C@@H](CCO)C(=O)O YMDB00104 [1,1,0,0,0,0|1,0,0]=3 60 B7R0.5 N[C@@H](CCS)C(=O)O YMDB00520 [1,1,0,0,0,0|1,0,0]=3 61 B7R0.6 CC(=O)OCC(C)C YMDB00572 [1,1,0,0,0,0|2,0,0]=4 62 B7R0.6 CC(=O)OCC(C)C YMDB01589 [1,1,0,0,0,0|2,0,0]=4 63 B7R0.6 O=C(O)CCC(=O)O YMDB00338 [1,1,0,0,0,0|1,0,1]=4 64 B7R0.1 CCCCCCC=O YMDB01704 [1,1,0,0,0,0|0,0,0]=2 65 B7R0.1 CCCCCCCO YMDB01475 [1,1,0,0,0,0|0,0,1]=3 66 B7R0.1 CCCC\C=C\C=O YMDB01706 [1,1,0,0,0,0|0,0,1]=3 67 B7R0.1 OCCCCCCO YMDB01709 [1,1,0,0,0,0|0,0,1]=3 68 B7R0.7 CCCC(S)CCO YMDB01417 [1,1,0,0,0,0|0,0,1]=3 69 B9R0.58 C[C@@](O)(CCO)CC(=O)O YMDB00707 [0,2,0,0,0,0|1,0,0]=3 70 B9R0.5 CCC=CCC(=O)OCC YMDB01357 [0,2,0,0,0,0|0,0,2]=4 71 B9R0.5 CCCCCC(=O)OCC YMDB01381 [0,2,0,0,0,0|0,0,0]=2 72 B9R0.5 CCCCOC(=O)CCC YMDB01399 [0,2,0,0,0,0|2,0,0]=4 73 B9R0.5 CCC\C=C\C(=O)OCC YMDB01365 [0,2,0,0,0,0|0,0,2]=4 74 B9R0.46 CCCCCOC(=O)CC YMDB01636 [0,2,0,0,0,0|1,0,0]=3 75 B9R0.47 C=C(C)C(=O)OCCCC YMDB01329 [0,2,0,0,0,0|2,0,0]=4 76 B9R0.47 CCCCOC(=O)C(C)C YMDB01328 [0,2,0,0,0,0|2,0,0]=4 77 B9R0.47 NC(CCCC=O)C(=O)O YMDB00346 [0,2,0,0,0,0|0,0,1]=3 78 B9R0.47 NCCCC[C@H](N)C(=O)O YMDB00330 [0,2,0,0,0,0|0,0,0]=2 79 B9R0.47 N[C@@H](CCCC=O)C(=O)O YMDB00721 [0,2,0,0,0,0|0,0,1]=3 80 B9R0.2 CC=CCCCOC(C)=O YMDB01378 [0,2,0,0,0,0|1,0,1]=4 81 B9R0.2 CCCCCCCC(=O)O YMDB00676 [0,2,0,0,0,0|0,0,0]=2 82 B9R0.2 CCCCCCCC(C)=O YMDB01383 [0,2,0,0,0,0|1,0,0]=3 83 B9R0.2 CCCCCCOC(C)=O YMDB01384 [0,2,0,0,0,0|1,0,0]=3 84 B9R0.48 CCOC(=O)CCC(=O)O YMDB01402 [0,2,0,0,0,0|0,0,1]=3 85 B9R0.55 CC(=O)NCCCC(=O)O YMDB00489 [0,2,0,0,0,0|0,0,1]=3 86 B9R0.55 NC(N)=NCCCC(=O)O YMDB00585 [0,2,0,0,0,0|1,0,1]=4 87 B9R0.7 CC(=O)OC[C@H](N)C(=O)O YMDB00652 [0,2,0,0,0,0|1,0,1]=4 88 B9R0.7 CC(CCC(=O)O)C(=O)O YMDB01573 [0,2,0,0,0,0|1,0,1]=4 89 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O YMDB00347 [0,2,0,0,0,0|1,0,0]=3 90 B9R0.7 C[S@@](=O)CC[C@H](N)C(=O)O YMDB00035 [0,2,0,0,0,0|1,0,0]=3 91 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O YMDB00990 [0,2,0,0,0,0|1,0,1]=4 92 B9R0.7 NC(=O)CC[C@H](N)C(=O)O YMDB00002 [0,2,0,0,0,0|1,0,1]=4 93 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O YMDB00271 [0,2,0,0,0,0|1,0,1]=4 94 B9R0.7 O=C(O)CCC(O)C(=O)O YMDB00059 [0,2,0,0,0,0|1,0,1]=4 95 B9R0.42 N[C@@H](C[C@@H](O)C=O)C(=O)O YMDB00720 [0,2,0,0,0,0|1,0,1]=4 96 B7R1.3 OC1CCCCC1 YMDB01398 [1,0,0,1,0,0|1,0,1]=4 97 B7R1.1 OCC1CCCC1 YMDB01361 [1,0,0,1,0,0|0,0,1]=3 98 B7R1.4 CC1SCCC1=O YMDB01467 [1,0,0,1,0,0|1,0,0]=3 99 B9R1.3 CC1=C(O)C(=O)CCO1 YMDB01673 [0,1,0,1,0,0|1,0,1]=4 100 B9R1.6 O=C(O)C1CCCCN1 YMDB01675 [0,1,0,1,0,0|0,0,0]=2 101 B9R1.35 O=C(O)C1CC(O)C=N1 YMDB00718 [0,1,0,1,0,0|1,0,1]=4 102 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 YMDB00723 [0,1,0,1,0,0|1,0,0]=3 103 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 YMDB00107 [0,1,0,1,0,0|1,0,1]=4