0 B8R0.23 CC(=O)O[C@@H](C)C(=O)O OR322114 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.2 CC(C=O)=CN(C)C OR24502 [1,0,0,0,0,0|1,0,0]=2 2 B7R0.5 CCOC(=O)C(=O)Cl OR17200 [1,0,0,0,0,0|3,0,0]=4 3 B7R0.5 CCOC(=O)C(=O)[O-] OR303345 [1,0,0,0,0,0|2,0,1]=4 4 B7R0.5 CCOC(=O)C(C)=O OR7781 [1,0,0,0,0,0|3,0,0]=4 5 B7R0.6 CC(=O)C=CC(C)C OR27820 [1,0,0,0,0,0|1,0,0]=2 6 B7R0.6 CC(C)CCC(=O)O OR40421 [1,0,0,0,0,0|0,0,2]=3 7 B7R0.6 CC(C)OCC(=O)O OR46564 [1,0,0,0,0,0|1,0,1]=3 8 B7R0.6 CC(C)\C=C/C(=O)O OR6364 [1,0,0,0,0,0|0,0,0]=1 9 B7R0.6 CN(C)C=C[N+](=O)[O-] OR7588 [1,0,0,0,0,0|2,0,1]=4 10 B7R0.6 O=C(O)\C=C/C(=O)O OR17920 [1,0,0,0,0,0|2,0,1]=4 11 B9R0.57 CC(C)(C)C[C@@H](N)C(=O)O OR61606 [0,1,0,0,0,0|1,0,2]=4 12 B9R0.57 CC(C)(C)OC(=O)C(=O)Cl OR46086 [0,1,0,0,0,0|3,0,0]=4 13 B9R1.35 CC1=CC(C(=O)O)=CS1 OR5951 [0,0,0,1,0,0|1,0,2]=4 14 B9R1.35 CC1=CC(C(=O)O)=NN1 OR0650 [0,0,0,1,0,0|2,0,1]=4 15 B9R1.35 CC1=CC(C(=O)O)=NO1 OR23141 [0,0,0,1,0,0|2,0,1]=4 16 B9R1.35 CC1=CSC(C(=O)O)=C1 OR11275 [0,0,0,1,0,0|1,0,2]=4 17 B9R1.35 CC1=NOC(C(=O)O)=C1 OR12419 [0,0,0,1,0,0|2,0,1]=4 18 B9R1.35 CC1=NSC(C(=O)O)=C1 OR346142 [0,0,0,1,0,0|2,0,1]=4 19 B9R1.35 CN1C=C(C(=O)O)C=N1 OR17854 [0,0,0,1,0,0|2,0,1]=4 20 B9R1.35 CN1C=NC(C(=O)O)=C1 OR10542 [0,0,0,1,0,0|2,0,1]=4 21 B9R1.35 CN1CCC(C(=O)O)C1 OR40451 [0,0,0,1,0,0|1,0,2]=4 22 B9R1.35 C[C@@H]1CN[C@H](C(=O)O)C1 OR61276 [0,0,0,1,0,0|1,0,2]=4 23 B9R1.35 C[C@H]1CN[C@H](C(=O)O)C1 OR54386 [0,0,0,1,0,0|1,0,2]=4 24 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 OR307107 [0,0,0,1,0,0|1,0,2]=4 25 B9R1.69 CC1=CC(C)=C(O)C=C1 OR61605 [0,0,0,1,0,0|1,0,2]=4 26 B9R1.69 CC1=CC(C)=C(O)C=N1 OR9030 [0,0,0,1,0,0|2,0,1]=4 27 B9R1.112 O=C(O)[C@H](O)CC1CC1 OR55546 [0,0,0,1,0,0|1,0,2]=4 28 B9R1.164 CC1(C)CC(C(=O)O)C1 OR317125 [0,0,0,1,0,0|0,0,2]=3 29 B7R0.16 CC(C)[C@@H](N)C(=O)O OR5884 [0,0,0,0,1,0|1,0,1]=3 30 B7R0.16 CC(C)[C@@H](O)C(=O)O OR6367 [0,0,0,0,1,0|1,0,1]=3 31 B7R0.16 CC(C)[C@H](O)C(=O)O OR17815 [0,0,0,0,1,0|1,0,1]=3 32 B7R0.16 CN(C)C(=O)C(=O)O OR0185 [0,0,0,0,1,0|2,0,0]=3 33 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O OR316027 [0,0,0,0,1,0|2,0,1]=4 34 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O OR2477 [0,0,0,0,1,0|2,0,1]=4 35 B9R0.53 CC(=O)CC(=O)CC(C)C OR12800 [0,0,0,0,0,1|2,0,1]=4 36 B6R0.1 CCCC(C)C=O OR40018 [2,0,0,0,0,0|0,0,2]=4 37 B6R0.1 CCOC(=O)C=O OR59968 [2,0,0,0,0,0|2,0,0]=4 38 B6R0.2 CC(=O)C=C(C)N OR1506 [2,0,0,0,0,0|1,0,1]=4 39 B6R0.2 CC(=O)CC(C)C OR61047 [2,0,0,0,0,0|0,0,1]=3 40 B6R0.2 CC(=O)\C=C(\C)[O-] OR15745 [2,0,0,0,0,0|1,0,1]=4 41 B6R0.2 CC(C)=CC(=O)Cl OR29360 [2,0,0,0,0,0|1,0,1]=4 42 B6R0.2 CC(C)=CC(=O)O OR46069 [2,0,0,0,0,0|1,0,1]=4 43 B6R0.2 CC(C)CC(=O)O OR2260 [2,0,0,0,0,0|1,0,1]=4 44 B6R0.2 CC(C)CC(N)=O OR22499 [2,0,0,0,0,0|1,0,1]=4 45 B6R0.4 CCC#CC(=O)O OR70066 [2,0,0,0,0,0|0,0,2]=4 46 B6R0.4 CCC=CC(=O)O OR6566 [2,0,0,0,0,0|0,0,0]=2 47 B6R0.4 CCOCC(=O)O OR6531 [2,0,0,0,0,0|1,0,1]=4 48 B6R0.4 CO\C=C\C(C)=O OR52529 [2,0,0,0,0,0|2,0,0]=4 49 B6R0.4 O=C(O)\C=C\CBr OR313099 [2,0,0,0,0,0|1,0,0]=3 50 B6R0.3 CC=C(C)C(C)=O OR0641 [2,0,0,0,0,0|1,0,0]=3 51 B6R0.3 CCC(N)C(=O)O OR9986 [2,0,0,0,0,0|1,0,1]=4 52 B6R0.3 CC[C@@H](N)C(=O)O OR9988 [2,0,0,0,0,0|1,0,1]=4 53 B6R0.3 CC[C@H](C)C(=O)O OR315294 [2,0,0,0,0,0|0,0,1]=3 54 B6R0.3 CC[C@H](Cl)C(=O)O OR54621 [2,0,0,0,0,0|1,0,1]=4 55 B6R0.3 CC[C@H](N)C(=O)O OR01636 [2,0,0,0,0,0|1,0,1]=4 56 B6R0.3 CNC(=O)C(=O)O OR016302 [2,0,0,0,0,0|2,0,0]=4 57 B6R0.3 CNC(C)C(=O)O OR930477 [2,0,0,0,0,0|1,0,1]=4 58 B6R0.3 CN[C@@H](C)C(=O)O OR61451 [2,0,0,0,0,0|1,0,1]=4 59 B6R0.3 C\C=C(/C)C(=O)Cl OR55081 [2,0,0,0,0,0|1,0,0]=3 60 B6R0.3 C\C=C(\C)C(=O)O OR28647 [2,0,0,0,0,0|0,0,0]=2 61 B6R0.3 O=C(O)C(=O)CBr OR10838 [2,0,0,0,0,0|2,0,0]=4 62 B6R0.3 O=C(O)C(=O)CBr OR8799 [2,0,0,0,0,0|2,0,0]=4 63 B8R0.9 COC(=O)\C=C\C(=O)O OR59971 [1,1,0,0,0,0|1,0,1]=4 64 B8R0.9 COC(=O)\C=C\C(C)C OR6465 [1,1,0,0,0,0|0,0,0]=2 65 B8R0.29 CC(C)(C)CCC(=O)O OR318007 [1,1,0,0,0,0|0,0,2]=4 66 B8R0.29 CC(C)(C)OCC(=O)O OR0183 [1,1,0,0,0,0|1,0,1]=4 67 B8R0.29 CC(C)(C)\C=C\B(O)O OR4239 [1,1,0,0,0,0|1,0,1]=4 68 B8R0.27 CC(C)(C)C(=O)C(=O)O OR13657 [0,1,0,0,1,0|1,0,0]=3 69 B8R0.27 CC(C)(C)[C@H](N)C(=O)O OR0572 [0,1,0,0,1,0|1,0,1]=4 70 B8R0.27 CC(C)(S)[C@@H](N)C(=O)O OR18365 [0,1,0,0,1,0|1,0,1]=4 71 B10R0.31 CC(C)(C)OC(=O)CC(=O)O OR13710 [0,1,0,0,0,1|2,0,0]=4 72 B8R1.7 O=C(O)C1CCCC1 OR18358 [1,0,0,1,0,0|0,0,2]=4 73 B8R1.7 O=C(O)C1CCCN1 OR350110 [1,0,0,1,0,0|1,0,1]=4 74 B8R1.7 O=C(O)C1CCCO1 OR10057 [1,0,0,1,0,0|1,0,1]=4 75 B8R1.7 O=C(O)[C@@H]1CCCO1 OR40518 [1,0,0,1,0,0|1,0,1]=4 76 B8R1.7 O=C(O)[C@H]1CCCN1 OR0718 [1,0,0,1,0,0|1,0,1]=4 77 B8R1.7 OB(O)C1=CCCC1 OR13114 [1,0,0,1,0,0|1,0,1]=4 78 B8R1.78 CC1(C(=O)O)CCC1 OR317127 [1,0,0,1,0,0|0,0,2]=4 79 B8R1.78 CC1(C(=O)O)CCO1 OR309088 [1,0,0,1,0,0|1,0,1]=4 80 B8R1.35 O=C(O)CCC1CC1 OR313064 [1,0,0,1,0,0|0,0,2]=4 81 B8R1.50 CC1=C(C)C(=O)NC1 OR21805 [0,0,0,1,1,0|1,0,1]=4 82 B8R1.50 CC1CCC(=O)C1=O OR28640 [0,0,0,1,1,0|2,0,0]=4 83 B10R1.13 CC1CC=C(B(O)O)CC1 OR4241 [0,0,0,1,0,1|1,0,1]=4 84 B10R1.359 CC1(C)CCC(C(=O)O)C1 OR306499 [0,0,0,1,0,1|0,0,2]=4 85 B10R1.59 CC1=CC(C)=C(C(=O)O)N1 OR23278 [0,0,0,1,0,1|1,0,1]=4 86 B10R1.329 CC1(C)OC(=O)CC(=O)O1 OR30175 [0,0,0,1,0,1|2,0,0]=4 87 B10R1.329 CC1=CC(=O)OC(C)(C)O1 OR54478 [0,0,0,1,0,1|1,0,0]=3 88 B10R1.64 CN(C)\C=C1/CCCC1=O OR24511 [0,1,0,1,0,0|2,0,0]=4 89 B10R1.194 CN1CCC(C(=O)O)C1=O OR938615 [0,1,0,1,0,0|1,0,1]=4