0 B8R0.23 C=C(NC(C)=O)C(=O)O SBB072716 [0,0,0,0,0,0|2,0,2]=4 1 B8R0.23 CC(=O)CC(C)C(=O)O SBB053608 [0,0,0,0,0,0|1,0,3]=4 2 B8R0.23 CC(=O)NC(C)C(=O)O SBB000064 [0,0,0,0,0,0|2,0,2]=4 3 B8R0.23 CC(C)CC(N)C(N)=O SBB000156 [0,0,0,0,0,0|2,0,2]=4 4 B8R0.23 CC(C)CC(N)C(N)=O SBB072626 [0,0,0,0,0,0|2,0,2]=4 5 B8R0.23 CC(C)C[C@@H](N)C(=O)O SBB006736 [0,0,0,0,0,0|1,0,2]=3 6 B8R0.23 CC(C)C[C@H](O)C(=O)O SBB065948 [0,0,0,0,0,0|1,0,2]=3 7 B8R0.23 CC(C)OC(C)C(=O)[O-] SBB080489 [0,0,0,0,0,0|1,0,2]=3 8 B8R0.23 C\C(=C\C(=O)O)C(=O)O SBB065853 [0,0,0,0,0,0|2,0,1]=3 9 B7R0.2 CC\C(C)=C\C(C)C SBB060471 [1,0,0,0,0,0|1,0,1]=3 10 B7R0.5 CCCC(Br)C(=O)O SBB065976 [1,0,0,0,0,0|1,0,2]=4 11 B7R0.5 CCCC(C)C(=O)O SBB065915 [1,0,0,0,0,0|0,0,2]=3 12 B7R0.5 CCC[C@@H](N)C(=O)O SBB065919 [1,0,0,0,0,0|1,0,2]=4 13 B7R0.5 CC\C=C(/C)C(=O)O SBB069108 [1,0,0,0,0,0|0,0,0]=1 14 B7R0.6 CC(C)CCC(=O)O SBB065829 [1,0,0,0,0,0|0,0,2]=3 15 B7R0.6 CC(C)CNC(N)=O SBB008242 [1,0,0,0,0,0|2,0,1]=4 16 B7R0.6 CC(C)\C=C\C(=O)O SBB061966 [1,0,0,0,0,0|0,0,0]=1 17 B7R0.6 NC(=O)\C=C/C(=O)O SBB007773 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.6 O=C(O)\C=C/C(=O)O SBB040567 [1,0,0,0,0,0|2,0,1]=4 19 B7R0.6 O=C(O)\C=C\C(=O)O SBB008547 [1,0,0,0,0,0|2,0,1]=4 20 B9R0.23 CC(C)OC(C)C(=O)NN SBB080112 [0,1,0,0,0,0|2,0,1]=4 21 B9R0.23 COC(=O)C(C)CN(C)C SBB047158 [0,1,0,0,0,0|1,0,2]=4 22 B9R0.23 COC(=O)[C@@H](N)CC(C)C SBB302662 [0,1,0,0,0,0|1,0,2]=4 23 B9R0.57 CC(=O)C(C)NC(C)(C)C SBB002891 [0,1,0,0,0,0|2,0,1]=4 24 B9R1.35 CC1=CC(C(=O)O)=CS1 SBB009287 [0,0,0,1,0,0|1,0,2]=4 25 B9R1.35 CC1=CC(C(=O)O)=NN1 SBB019482 [0,0,0,1,0,0|2,0,1]=4 26 B9R1.35 CC1=CC(C(=O)O)=NO1 SBB005437 [0,0,0,1,0,0|2,0,1]=4 27 B9R1.35 CC1=CSC(C(=O)O)=C1 SBB017915 [0,0,0,1,0,0|1,0,2]=4 28 B9R1.35 CC1=NOC(C(=O)O)=C1 SBB007337 [0,0,0,1,0,0|2,0,1]=4 29 B9R1.35 CN1C=C(C(=O)O)C=N1 SBB000052 [0,0,0,1,0,0|2,0,1]=4 30 B9R1.35 CN1C=C(C(=O)O)N=N1 SBB027235 [0,0,0,1,0,0|3,0,0]=4 31 B9R1.35 CN1C=NC(C(=O)O)=C1 SBB013834 [0,0,0,1,0,0|2,0,1]=4 32 B9R1.69 CC1=CC(C)=C(O)C=C1 SBB060657 [0,0,0,1,0,0|1,0,2]=4 33 B9R1.112 N[C@@H](CC1CC1)C(=O)O SBB065934 [0,0,0,1,0,0|1,0,2]=4 34 B7R0.16 CC(C(=O)O)N(C)C SBB046579 [0,0,0,0,1,0|1,0,1]=3 35 B7R0.16 CC(C)C(N)C(N)=O SBB017492 [0,0,0,0,1,0|2,0,1]=4 36 B7R0.16 CC(C)[C@@H](N)C(=O)O SBB006709 [0,0,0,0,1,0|1,0,1]=3 37 B7R0.16 CC(C)[C@@H](O)C(=O)O SBB053572 [0,0,0,0,1,0|1,0,1]=3 38 B7R0.16 CC(C)[C@H](Br)C(=O)O SBB065818 [0,0,0,0,1,0|1,0,1]=3 39 B7R0.16 CC(C)[C@H](N)C(N)=O SBB056426 [0,0,0,0,1,0|2,0,1]=4 40 B7R0.16 CC(O)C(N)C(=O)O SBB061654 [0,0,0,0,1,0|2,0,1]=4 41 B9R0.7 CC(C)=NOC(C)C(=O)O SBB069128 [0,0,0,0,0,1|1,0,2]=4 42 B9R0.53 CC(=O)CC(=O)OC(C)C SBB061713 [0,0,0,0,0,1|3,0,0]=4 43 B6R0.2 CC(=O)C=C(C)C SBB040870 [2,0,0,0,0,0|0,0,1]=3 44 B6R0.2 CC(=O)CC(C)C SBB060384 [2,0,0,0,0,0|0,0,1]=3 45 B6R0.2 CC(=O)\C=C(\C)N SBB007945 [2,0,0,0,0,0|1,0,1]=4 46 B6R0.2 CC(=O)\C=C(\C)[O-] SBB080715 [2,0,0,0,0,0|1,0,1]=4 47 B6R0.2 CC(C)=CC(=O)O SBB065769 [2,0,0,0,0,0|1,0,1]=4 48 B6R0.2 CC(C)CC(=O)Cl SBB040623 [2,0,0,0,0,0|1,0,1]=4 49 B6R0.2 CC(C)CC(C)O SBB061337 [2,0,0,0,0,0|0,0,2]=4 50 B6R0.2 CC(C)CC(N)=O SBB028167 [2,0,0,0,0,0|1,0,1]=4 51 B6R0.4 CC(C)COC=O SBB061244 [2,0,0,0,0,0|1,0,1]=4 52 B6R0.4 CCCCC(=O)O SBB053585 [2,0,0,0,0,0|0,0,2]=4 53 B6R0.4 CCOCC(=O)O SBB069120 [2,0,0,0,0,0|1,0,1]=4 54 B6R0.4 CCSCC(=O)O SBB047288 [2,0,0,0,0,0|1,0,1]=4 55 B6R0.4 CC\C=C\C(=O)O SBB061994 [2,0,0,0,0,0|0,0,0]=2 56 B6R0.3 CC(CN)C(=O)O SBB061656 [2,0,0,0,0,0|1,0,1]=4 57 B6R0.3 CCC(=O)C(C)=O SBB061626 [2,0,0,0,0,0|2,0,0]=4 58 B6R0.3 CCC(Br)C(=O)O SBB040791 [2,0,0,0,0,0|1,0,1]=4 59 B6R0.3 CC[C@H](N)C(=O)O SBB053588 [2,0,0,0,0,0|1,0,1]=4 60 B6R0.3 CN[C@@H](C)C(=O)O SBB069105 [2,0,0,0,0,0|1,0,1]=4 61 B6R0.3 CN[C@@H](C)C(=O)O SBB069106 [2,0,0,0,0,0|1,0,1]=4 62 B6R0.3 C\C=C(\C)C(=O)O SBB071598 [2,0,0,0,0,0|0,0,0]=2 63 B6R0.3 O=C(O)C(=O)CBr SBB053571 [2,0,0,0,0,0|2,0,0]=4 64 B6R0.3 O=C(O)C(=O)CBr SBB053584 [2,0,0,0,0,0|2,0,0]=4 65 B8R0.8 CCCCC(C)C(=O)O SBB072714 [1,1,0,0,0,0|0,0,2]=4 66 B8R0.8 OC(=O)C(C)CCCCl SBB004068 [1,1,0,0,0,0|0,0,2]=4 67 B8R0.12 CCCC(C)(C)C(=O)O SBB007765 [1,1,0,0,0,0|0,0,2]=4 68 B8R0.9 COC(=O)\C=C\C(=O)O SBB065854 [1,1,0,0,0,0|1,0,1]=4 69 B8R0.9 COC(=O)\C=C\C(C)C SBB061964 [1,1,0,0,0,0|0,0,0]=2 70 B8R0.9 OC(=O)\C=C/C(=O)NC SBB005847 [1,1,0,0,0,0|1,0,1]=4 71 B8R0.29 CC(C)(N)CCC(=O)O SBB019066 [1,1,0,0,0,0|0,0,2]=4 72 B8R0.29 O=C(O)\C=C\C(F)(F)F SBB086114 [1,1,0,0,0,0|2,0,0]=4 73 B8R0.18 CNC(C(C)=O)C(C)C SBB002847 [0,1,0,0,1,0|1,0,1]=4 74 B8R0.27 CC(C)(C)C(=O)C(=O)O SBB065803 [0,1,0,0,1,0|1,0,0]=3 75 B8R0.27 CC(C)(C)[C@H](N)C(=O)O SBB006594 [0,1,0,0,1,0|1,0,1]=4 76 B8R0.27 CC(C)(F)C(N)C(=O)O SBB028246 [0,1,0,0,1,0|1,0,1]=4 77 B8R0.27 CC(C)(S)[C@H](N)C(=O)O SBB000102 [0,1,0,0,1,0|1,0,1]=4 78 B10R0.31 CC(C)(C)OC(=O)CC(=O)O SBB067260 [0,1,0,0,0,1|2,0,0]=4 79 B10R0.31 CC(CC(=O)O)CC(C)(C)C SBB005782 [0,1,0,0,0,1|0,0,2]=4 80 B10R0.54 COC(=O)\C(C#N)=C\N(C)C SBB071792 [0,2,0,0,0,0|1,0,1]=4 81 B8R1.7 O=C(O)C1CCCC1 SBB065782 [1,0,0,1,0,0|0,0,2]=4 82 B8R1.7 O=C(O)C1CCCO1 SBB004298 [1,0,0,1,0,0|1,0,1]=4 83 B8R1.7 O=C(O)[C@H]1CCCN1 SBB006712 [1,0,0,1,0,0|1,0,1]=4 84 B8R1.77 CC1(C)CC1C(=O)O SBB053459 [1,0,0,1,0,0|0,0,2]=4 85 B8R1.50 CC1=C(C)C(=O)NC1 SBB055792 [0,0,0,1,1,0|1,0,1]=4 86 B10R1.13 CC1CCC(C(=O)O)CC1 SBB065950 [0,0,0,1,0,1|0,0,2]=4 87 B10R1.58 CC1=CN(C(C)C)N=C1N SBB027024 [0,0,0,1,0,1|2,0,0]=4 88 B10R1.59 CC1=CC(C)=C(C(=O)O)S1 SBB302001 [0,0,0,1,0,1|1,0,1]=4 89 B10R1.329 CC1(C)OC(=O)CC(=O)O1 SBB071729 [0,0,0,1,0,1|2,0,0]=4 90 B10R1.329 CC1=CC(C)(C)SC(N)=N1 SBB010375 [0,0,0,1,0,1|1,1,0]=4 91 B10R1.113 CC1CCCC(C(=O)O)N1 SBB080591 [0,1,0,1,0,0|1,0,1]=4 92 B10R1.113 CN1CCC=C(C(=O)O)C1 SBB053325 [0,1,0,1,0,0|1,0,1]=4 93 B10R1.118 CC1=CC(C)=C(C)C=C1O SBB044958 [0,1,0,1,0,0|1,0,1]=4 94 B8R0.28 CC(=O)\C=C\C=C(C)C SBB008066 [1,0,0,0,0,1|1,0,1]=4 95 B8R0.28 CC(C)CCCC(=O)O SBB072713 [1,0,0,0,0,1|0,0,2]=4