0 B7R0.9 CC(=O)CC(C)(C)O SBB009084 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.9 CC(=O)NC(C)(C)C SBB008192 [0,0,0,0,0,0|3,0,0]=3 2 B7R0.9 CC(C)(C)CC(=O)Cl SBB058618 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.9 CC(C)(C)CC(=O)O SBB061347 [0,0,0,0,0,0|1,0,1]=2 4 B7R0.9 CC(C)(C)NC(N)=O SBB008606 [0,0,0,0,0,0|3,0,0]=3 5 B7R0.9 CC(C)(O)CC(=O)O SBB053604 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.9 CC(C)=CC(C)(C)C SBB060469 [0,0,0,0,0,0|3,0,1]=4 7 B7R0.9 C[N+](C)(C)CC(=O)[O-] SBB060872 [0,0,0,0,0,0|0,0,0]=0 8 B6R0.2 CC(=O)C=C(C)C SBB040870 [1,0,0,0,0,0|2,0,1]=4 9 B6R0.2 CC(=O)CC(C)=O SBB009914 [1,0,0,0,0,0|3,0,0]=4 10 B6R0.2 CC(=O)CC(C)C SBB060384 [1,0,0,0,0,0|2,0,0]=3 11 B6R0.2 CC(=O)CC(N)=O SBB061675 [1,0,0,0,0,0|3,0,0]=4 12 B6R0.2 CC(C)=CC(=O)O SBB065769 [1,0,0,0,0,0|1,0,2]=4 13 B6R0.2 CC(C)CC(=O)Cl SBB040623 [1,0,0,0,0,0|2,0,0]=3 14 B6R0.2 CC(C)CC(N)=O SBB028167 [1,0,0,0,0,0|2,0,0]=3 15 B6R0.2 CC(O)CC(=O)O SBB065815 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.2 CN(C)CC(=O)O SBB065779 [1,0,0,0,0,0|0,0,2]=3 17 B6R0.2 [NH+](C)(C)CC(=O)O SBB061663 [1,0,0,0,0,0|0,0,1]=2 18 B6R0.5 CC(C)(C)CCCl SBB059953 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.5 CC(C)(C)CCN SBB059532 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.5 CC(C)(C)N=C=O SBB067148 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.5 CC(C)(C)ON=O SBB007659 [1,0,0,0,0,0|3,0,0]=4 22 B6R0.5 C[N+](C)(C)CCO SBB060960 [1,0,0,0,0,0|0,0,2]=3 23 B8R0.24 C#CC(=O)OC(C)(C)C SBB067435 [0,1,0,0,0,0|3,0,0]=4 24 B8R0.24 C=CC(=O)NC(C)(C)C SBB008122 [0,1,0,0,0,0|3,0,0]=4 25 B8R0.24 CC(C)(C)CC(=O)NN SBB021013 [0,1,0,0,0,0|2,0,0]=3 26 B8R0.24 CC(C)(C)NC(=O)CCl SBB016593 [0,1,0,0,0,0|3,0,0]=4 27 B8R0.24 CC(C)(C)NC(=O)CN SBB302535 [0,1,0,0,0,0|3,0,0]=4 28 B8R0.24 CC(C)(C)OC(=O)CBr SBB070756 [0,1,0,0,0,0|3,0,0]=4 29 B8R0.24 CC(C)(C)OC(=O)CN SBB003877 [0,1,0,0,0,0|3,0,0]=4 30 B8R0.24 CC(C)(C)OC(=O)CN SBB069858 [0,1,0,0,0,0|3,0,0]=4 31 B8R0.24 CC(C)(C)OC(=O)NN SBB056790 [0,1,0,0,0,0|3,0,0]=4 32 B8R0.24 CC(C)(C)OC(=O)NO SBB059490 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.24 CCC(=O)NC(C)(C)C SBB060291 [0,1,0,0,0,0|3,0,0]=4 34 B8R0.24 CNC(=O)OC(C)(C)C SBB085461 [0,1,0,0,0,0|3,0,0]=4 35 B8R0.24 C[N+](C)(C)CC(=O)NN SBB058026 [0,1,0,0,0,0|1,0,0]=2 36 B8R0.27 CC(C)(C)C(=O)C(=O)O SBB065803 [0,1,0,0,0,0|1,0,2]=4 37 B8R0.27 CC(C)(C)[C@H](N)C(=O)O SBB006594 [0,1,0,0,0,0|1,0,1]=3 38 B8R0.27 CC(C)(F)C(N)C(=O)O SBB028246 [0,1,0,0,0,0|2,0,1]=4 39 B8R0.27 CC(C)(S)[C@H](N)C(=O)O SBB000102 [0,1,0,0,0,0|2,0,1]=4 40 B8R0.34 CCC(C)(C)NC(C)=O SBB056853 [0,1,0,0,0,0|3,0,0]=4 41 B8R0.34 CCC(C)(C)OC(C)=O SBB060028 [0,1,0,0,0,0|3,0,0]=4 42 B8R1.77 CC1(C)CC1C(=O)O SBB053459 [0,0,0,1,0,0|1,0,1]=3 43 B8R1.77 CC1(C)CC1C(N)=O SBB056262 [0,0,0,1,0,0|2,0,0]=3 44 B6R0.7 CC(=O)C(C)(C)C SBB060385 [0,0,0,0,1,0|2,0,0]=3 45 B6R0.7 CC(=O)C(C)(C)Cl SBB008903 [0,0,0,0,1,0|3,0,0]=4 46 B6R0.7 CC(=O)C(C)(C)N SBB013635 [0,0,0,0,1,0|3,0,0]=4 47 B6R0.7 CC(C)(Br)C(=O)O SBB065985 [0,0,0,0,1,0|2,0,1]=4 48 B6R0.7 CC(C)(C)C(=N)N SBB072322 [0,0,0,0,1,0|3,0,0]=4 49 B6R0.7 CC(C)(C)C(=O)Cl SBB060922 [0,0,0,0,1,0|2,0,0]=3 50 B6R0.7 CC(C)(C)C(N)=O SBB028170 [0,0,0,0,1,0|2,0,0]=3 51 B6R0.7 CC(C)(C)[S@](N)=O SBB056498 [0,0,0,0,1,0|3,0,0]=4 52 B6R0.7 CC(C)(N)C(=O)O SBB028178 [0,0,0,0,1,0|2,0,1]=4 53 B6R0.7 CC(C)(O)C(=O)O SBB065771 [0,0,0,0,1,0|2,0,1]=4 54 B8R0.29 CC(C)(N)CCC(=O)O SBB019066 [0,0,0,0,0,1|2,0,1]=4 55 B5R0.1 CCCC(=O)Cl SBB040624 [2,0,0,0,0,0|2,0,0]=4 56 B5R0.1 COCC(=O)O SBB061376 [2,0,0,0,0,0|1,0,1]=4 57 B5R0.1 CSCC(=O)O SBB053570 [2,0,0,0,0,0|1,0,1]=4 58 B5R0.1 [NH+](C)(C)CCCl SBB057087 [2,0,0,0,0,0|1,0,1]=4 59 B7R0.2 CC(C)CC(=O)NN SBB021012 [1,1,0,0,0,0|2,0,0]=4 60 B7R0.2 CCC(C)CC(=O)O SBB008180 [1,1,0,0,0,0|1,0,1]=4 61 B7R0.16 CC(C(=O)O)N(C)C SBB046579 [1,1,0,0,0,0|0,0,2]=4 62 B7R0.16 CC(C)C(N)C(N)=O SBB017492 [1,1,0,0,0,0|2,0,0]=4 63 B7R0.16 CC(C)[C@@H](N)C(=O)O SBB006709 [1,1,0,0,0,0|1,0,1]=4 64 B7R0.16 CC(C)[C@@H](O)C(=O)O SBB053572 [1,1,0,0,0,0|1,0,1]=4 65 B7R0.16 CC(C)[C@H](Br)C(=O)O SBB065818 [1,1,0,0,0,0|1,0,1]=4 66 B7R0.16 CC(C)[C@H](N)C(N)=O SBB056426 [1,1,0,0,0,0|2,0,0]=4 67 B7R0.13 CC(C)(CO)C(=O)O SBB053589 [0,1,0,0,1,0|1,0,1]=4 68 B7R0.13 CCC(C)(C)C(=O)O SBB065772 [0,1,0,0,1,0|1,0,1]=4 69 B9R0.21 CCC(=O)CNC(C)(C)C SBB002890 [0,1,0,0,0,1|2,0,0]=4 70 B9R0.57 CC(=O)C(C)NC(C)(C)C SBB002891 [0,1,0,0,0,1|2,0,0]=4 71 B9R0.44 CCOC(=O)CC(C)(C)C SBB116857 [0,2,0,0,0,0|1,0,1]=4 72 B7R1.12 C[C@H]1C[C@H]1C(=O)O SBB069055 [1,0,0,1,0,0|1,0,1]=4 73 B7R1.20 O=C(O)CC1CC1 SBB005442 [1,0,0,1,0,0|1,0,1]=4 74 B7R1.19 CC1(C(=O)Cl)CC1 SBB053677 [0,0,0,1,1,0|2,0,0]=4 75 B7R1.19 CC1(C(=O)O)CC1 SBB053429 [0,0,0,1,1,0|1,0,1]=4 76 B9R1.10 CC1(C)COC(=O)OC1 SBB007778 [0,0,0,1,0,1|1,0,1]=4 77 B9R1.66 CC1(C)CC(=O)CCO1 SBB048828 [0,1,0,1,0,0|2,0,0]=4 78 B9R1.138 CC1(C)COC(=O)C1O SBB055782 [0,1,0,1,0,0|1,0,1]=4 79 B9R1.138 CC1(C)COC(=O)[C@@H]1O SBB017517 [0,1,0,1,0,0|1,0,1]=4 80 B9R1.128 O=C(O)CC1(CS)CC1 SBB053445 [0,1,0,1,0,0|1,0,1]=4 81 B5R0.5 CC(C)C(=O)Cl SBB060269 [1,0,0,0,1,0|2,0,0]=4 82 B5R0.5 CN(C)C(=O)Cl SBB040876 [1,0,0,0,1,0|1,0,1]=4 83 B5R0.5 CN(C)C(=O)[O-] SBB059132 [1,0,0,0,1,0|0,0,1]=3 84 B7R0.6 CC(C)CCC(=O)O SBB065829 [1,0,0,0,0,1|1,0,1]=4 85 B7R0.6 CC(C)CNC(N)=O SBB008242 [1,0,0,0,0,1|2,0,0]=4 86 B9R0.56 CC(=O)OCC[N+](C)(C)C SBB058711 [0,0,0,0,0,2|1,0,0]=3 87 B9R0.56 CC(C)(C)NCCC(N)=O SBB116748 [0,0,0,0,0,2|2,0,0]=4 88 B9R0.56 CC(C)(C)SCCC(=O)O SBB019266 [0,0,0,0,0,2|1,0,1]=4 89 B9R0.56 C[N+](C)(C)CCOC(N)=O SBB057998 [0,0,0,0,0,2|1,0,0]=3 90 B9R0.56 C[N+](C)(C)NCCC(=O)[O-] SBB072374 [0,0,0,0,0,2|0,0,0]=2