0 B8R0.23 C(=O)([C@@H](NC(=O)C)C)O AK-44154 [0,0,0,0,0,0|2,0,2]=4 1 B8R0.23 C(C(C(O)=O)N)C(C)C AK-47516 [0,0,0,0,0,0|1,0,2]=3 2 B8R0.23 CC(C)C[C@@H](O)C(O)=O AK-90931 [0,0,0,0,0,0|1,0,2]=3 3 B8R0.23 CC(C)C[C@H](Br)C(O)=O AK549141 [0,0,0,0,0,0|1,0,2]=3 4 B8R0.23 CC(C)C[C@H](N)C(O)=O AK-81271 [0,0,0,0,0,0|1,0,2]=3 5 B8R0.23 CC(C)C[C@H](O)C(O)=O AK-58745 [0,0,0,0,0,0|1,0,2]=3 6 B8R0.23 C[C@@H](NC(C)=O)C(O)=O AK-80484 [0,0,0,0,0,0|2,0,2]=4 7 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK-81270 [0,0,0,0,0,0|2,0,2]=4 8 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK325911 [0,0,0,0,0,0|2,0,2]=4 9 B8R0.23 N[C@H](CC(C)C)C(O)=O AK-49689 [0,0,0,0,0,0|1,0,2]=3 10 B7R0.2 CN(C)C=C(C)C=O AK-79155 [1,0,0,0,0,0|1,0,0]=2 11 B7R0.2 OCC(OC(C)C)=O AK-48397 [1,0,0,0,0,0|2,0,1]=4 12 B7R0.5 CCC[C@H](N)C(O)=O AK-44188 [1,0,0,0,0,0|1,0,2]=4 13 B7R0.5 CCC[C@H](O)C(O)=O AK129361 [1,0,0,0,0,0|1,0,2]=4 14 B7R0.5 CCOC(=O)C(N)=O AK-45440 [1,0,0,0,0,0|3,0,0]=4 15 B7R0.5 [C@H](C(=O)O)(CCC)N AK-41024 [1,0,0,0,0,0|1,0,2]=4 16 B7R0.6 CC(NNC(C)C)=O AK118752 [1,0,0,0,0,0|3,0,0]=4 17 B7R0.6 C[S+](CCC(O)=O)C AK114711 [1,0,0,0,0,0|1,0,2]=4 18 B7R0.6 O=C(O)CCN(C)C AK-33348 [1,0,0,0,0,0|1,0,2]=4 19 B7R0.6 O=C(O)\C=C/C(N)=O AK169998 [1,0,0,0,0,0|2,0,1]=4 20 B7R0.6 O=C(O)\C=C\C(O)=O AK115563 [1,0,0,0,0,0|2,0,1]=4 21 B9R0.11 CC(C)C[C@@](C)(N)C(O)=O AK167463 [0,1,0,0,0,0|0,0,2]=3 22 B9R0.23 CC(C)C[C@@H](N)C(OC)=O AK-49948 [0,1,0,0,0,0|1,0,2]=4 23 B9R0.23 N[C@@H](CC(C)C)C(OC)=O AK-47588 [0,1,0,0,0,0|1,0,2]=4 24 B9R0.39 CC(C)C[C@@H](CN)C(O)=O AK119214 [0,1,0,0,0,0|0,0,2]=3 25 B9R0.39 CC(C)C[C@H](CN)C(O)=O AK119217 [0,1,0,0,0,0|0,0,2]=3 26 B9R0.39 CC(C)C[C@H](NC)C(O)=O AK107655 [0,1,0,0,0,0|0,0,2]=3 27 B9R0.39 CC(C)\C=C(C#N)\C(O)=O AK545888 [0,1,0,0,0,0|0,0,1]=2 28 B9R0.57 CC(C)(C)C[C@@H](N)C(O)=O AK130118 [0,1,0,0,0,0|1,0,2]=4 29 B9R0.57 CC(C)(F)C[C@H](N)C(O)=O AK314940 [0,1,0,0,0,0|1,0,2]=4 30 B9R0.79 CC(C)[C@H](O)[C@H](N)C(O)=O AK122524 [0,1,0,0,0,0|1,0,2]=4 31 B9R1.35 C1=C(C)[NH]N=C1C(O)=O AK-27812 [0,0,0,1,0,0|2,0,1]=4 32 B9R1.35 CN1C=CC(=C1)C(O)=O AK-28665 [0,0,0,1,0,0|1,0,2]=4 33 B9R1.35 N1(CC(C(=O)O)CC1)C AK-27826 [0,0,0,1,0,0|1,0,2]=4 34 B9R1.35 O=C(C1=CC(C)=NO1)O AK-29291 [0,0,0,1,0,0|2,0,1]=4 35 B9R1.35 O=C(C1=CN(C)C=N1)O AK-30010 [0,0,0,1,0,0|2,0,1]=4 36 B9R1.35 O=C(C1=CN(C)N=C1)O AK-39751 [0,0,0,1,0,0|2,0,1]=4 37 B9R1.35 O=C(C1=CNC(C)=C1)O AK-78330 [0,0,0,1,0,0|1,0,2]=4 38 B9R1.35 O=C(C1=NOC(C)=C1)O AK-25795 [0,0,0,1,0,0|2,0,1]=4 39 B9R1.35 O=C(C1CC(N)CC1)O AK-95492 [0,0,0,1,0,0|1,0,2]=4 40 B9R1.35 O=C([C@H]1C[C@@H](N)CC1)O AK159207 [0,0,0,1,0,0|1,0,2]=4 41 B9R1.35 O=C([C@H]1C[C@H](N)CC1)O AK163486 [0,0,0,1,0,0|1,0,2]=4 42 B9R1.112 O=C(O)[C@@H](N)CC1CC1 AK-46409 [0,0,0,1,0,0|1,0,2]=4 43 B9R1.112 O=C(O)[C@H](N)CC1CC1 AK-44500 [0,0,0,1,0,0|1,0,2]=4 44 B9R1.164 CC1(C)CC(C1)C(O)=O AK-74159 [0,0,0,1,0,0|0,0,2]=3 45 B7R0.16 CC(C)C(C(O)=O)=O AK-82417 [0,0,0,0,1,0|1,0,0]=2 46 B7R0.16 CC(C)C(C([O-])=O)=O AK109059 [0,0,0,0,1,0|1,0,1]=3 47 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [0,0,0,0,1,0|0,0,1]=2 48 B7R0.16 CC(C)C(O)C(O)=O AK140040 [0,0,0,0,1,0|1,0,1]=3 49 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [0,0,0,0,1,0|1,0,1]=3 50 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [0,0,0,0,1,0|1,0,1]=3 51 B7R0.16 CN(C(C(=O)O)=O)C AK-49052 [0,0,0,0,1,0|2,0,0]=3 52 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O AK-44858 [0,0,0,0,1,0|2,0,1]=4 53 B7R0.16 C[C@H](N(C)C)C(O)=O AK130686 [0,0,0,0,1,0|1,0,1]=3 54 B7R0.16 C[C@H](O)[C@@H](N)C(O)=O AK-76468 [0,0,0,0,1,0|2,0,1]=4 55 B7R0.16 N[C@@H]([C@@H](O)C)C(O)=O AK-51518 [0,0,0,0,1,0|2,0,1]=4 56 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O AK-46647 [0,0,0,0,1,0|2,0,1]=4 57 B7R0.16 N[C@H](C(C)C)C(N)=O AK-49356 [0,0,0,0,1,0|2,0,1]=4 58 B7R0.16 N[C@H]([C@H](O)C)C(O)=O AK-47520 [0,0,0,0,1,0|2,0,1]=4 59 B7R0.16 [C@H](N)(C(C)C)C(N)=O AK-81293 [0,0,0,0,1,0|2,0,1]=4 60 B9R0.7 [C@H](N)(CCC(C)C)C(O)=O AK-34655 [0,0,0,0,0,1|1,0,2]=4 61 B9R0.53 CC(C)CC(N)CC(O)=O AK-34862 [0,0,0,0,0,1|1,0,2]=4 62 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-44602 [0,0,0,0,0,1|1,0,2]=4 63 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-89143 [0,0,0,0,0,1|1,0,2]=4 64 B6R0.2 CC(NC(C)C)=O AK-86542 [2,0,0,0,0,0|1,0,0]=3 65 B6R0.2 CC(\C=C(N)\C)=O AK-39642 [2,0,0,0,0,0|1,0,1]=4 66 B6R0.2 C\C(C)=C\C(O)=O AK-65194 [2,0,0,0,0,0|1,0,1]=4 67 B6R0.3 C(C(N)C(O)=O)C AK-46591 [2,0,0,0,0,0|1,0,1]=4 68 B6R0.3 CC(N(CC)C)=O AK149250 [2,0,0,0,0,0|2,0,0]=4 69 B6R0.3 CCC(=O)C(O)=O AK-48379 [2,0,0,0,0,0|1,0,0]=3 70 B6R0.3 CC[C@@H](C)C(O)=O AK-77439 [2,0,0,0,0,0|0,0,1]=3 71 B6R0.3 CC[C@@H](N)C(O)=O AK-41592 [2,0,0,0,0,0|1,0,1]=4 72 B6R0.3 CC[C@H](N)C(O)=O AK-46752 [2,0,0,0,0,0|1,0,1]=4 73 B6R0.3 CC[C@H](O)C(O)=O AK-34732 [2,0,0,0,0,0|1,0,1]=4 74 B6R0.3 COC(C)C(O)=O AK-49797 [2,0,0,0,0,0|1,0,1]=4 75 B6R0.3 C[C@@H](NC)C(O)=O AK-81255 [2,0,0,0,0,0|1,0,1]=4 76 B6R0.3 C[C@H](NC)C(O)=O AK134597 [2,0,0,0,0,0|1,0,1]=4 77 B6R0.3 C[C@H](OC)C(O)=O AK167072 [2,0,0,0,0,0|1,0,1]=4 78 B6R0.3 C\C=C(O)\C(O)=O AK149482 [2,0,0,0,0,0|1,0,0]=3 79 B6R0.3 O=C(O)C(C)CBr AK116257 [2,0,0,0,0,0|1,0,1]=4 80 B8R0.16 O=C\C(OC)=C/N(C)C AK-25392 [1,1,0,0,0,0|1,0,0]=3 81 B8R0.9 CC\C(C)=C\CC(O)=O AK146168 [1,1,0,0,0,0|0,0,2]=4 82 B8R0.9 O=C(O)\C=C\C(OC)=O AK114632 [1,1,0,0,0,0|1,0,1]=4 83 B8R0.29 CC(C)(C)OCC(O)=O AK-57788 [1,1,0,0,0,0|1,0,1]=4 84 B8R0.29 O=C(O)CNC(C)(C)C AK-75739 [1,1,0,0,0,0|1,0,1]=4 85 B8R0.18 CC(C)[C@@H](C(O)=O)NC AK509708 [0,1,0,0,1,0|0,0,1]=3 86 B8R0.18 CC(C)[C@@H](CN)C(O)=O AK119228 [0,1,0,0,1,0|0,0,1]=3 87 B8R0.18 CC(C)[C@@H](NC)C(O)=O AK-89028 [0,1,0,0,1,0|0,0,1]=3 88 B8R0.18 CC(C)[C@H](CN)C(O)=O AK119232 [0,1,0,0,1,0|0,0,1]=3 89 B8R0.18 C[C@@H](O)[C@@H](C(O)=O)NC AK307143 [0,1,0,0,1,0|1,0,1]=4 90 B8R0.27 CC(C)(C)C(N)C(O)=O AK-46692 [0,1,0,0,1,0|1,0,1]=4 91 B8R0.27 CC(C)(C)[C@H](N)C(O)=O AK-47550 [0,1,0,0,1,0|1,0,1]=4 92 B8R0.27 CC(C)(C)[C@H](O)C(O)=O AK135563 [0,1,0,0,1,0|1,0,1]=4 93 B8R0.27 CC(C)(O)[C@@H](N)C(O)=O AK-34222 [0,1,0,0,1,0|1,0,1]=4 94 B8R0.27 CC(C)(O)[C@H](N)C(O)=O AK-34221 [0,1,0,0,1,0|1,0,1]=4 95 B8R0.27 N[C@H](C(C)(C)C)C(=O)O AK-47336 [0,1,0,0,1,0|1,0,1]=4 96 B8R0.37 C(C(=O)N)(N)(C(C)C)C AK-24703 [0,1,0,0,1,0|1,0,1]=4 97 B8R0.37 CC(C)[C@@](C)(N)C(O)=O AK163535 [0,1,0,0,1,0|0,0,1]=3 98 B10R0.31 CC(C)(C)OC(=O)CC(O)=O AK-44842 [0,1,0,0,0,1|2,0,0]=4 99 B10R0.44 CC(C)CC(CC(OC)=O)=O AK153459 [0,1,0,0,0,1|1,0,1]=4 100 B10R0.54 CC[C@@H](NC(C)C)C(OC)=O AK545576 [0,2,0,0,0,0|1,0,1]=4 101 B8R1.7 O1CCC[C@@H]1C(=O)O AK-50525 [1,0,0,1,0,0|1,0,1]=4 102 B8R1.7 O1CCC[C@H]1C(=O)O AK-36642 [1,0,0,1,0,0|1,0,1]=4 103 B8R1.7 O=C(C1=CCCC1)O AK-33463 [1,0,0,1,0,0|0,0,0]=2 104 B8R1.7 O=C(C1CCCC1)O AK-39169 [1,0,0,1,0,0|0,0,2]=4 105 B8R1.7 O=C(O)[C@@H]1NCCC1 AK-46775 [1,0,0,1,0,0|1,0,1]=4 106 B8R1.7 O=C(O)[C@H]1NCCC1 AK-44539 [1,0,0,1,0,0|1,0,1]=4 107 B8R1.7 OB(C1=CCCC1)O AK-61970 [1,0,0,1,0,0|1,0,1]=4 108 B8R1.7 OC(=O)C1CCCN1 AK-54077 [1,0,0,1,0,0|1,0,1]=4 109 B8R1.7 OC(=O)C1CCCO1 AK-60899 [1,0,0,1,0,0|1,0,1]=4 110 B8R1.54 OC(=O)C(=O)C1CC1 AK110685 [1,0,0,1,0,0|1,0,1]=4 111 B8R1.78 O=C(C1(C)CCC1)O AK-78655 [1,0,0,1,0,0|0,0,2]=4 112 B8R1.77 CC1(C)CC1C(O)=O AK-36306 [1,0,0,1,0,0|0,0,2]=4 113 B8R1.77 O=C([C@@H]1C(C)(C)C1)O AK-87982 [1,0,0,1,0,0|0,0,2]=4 114 B10R1.13 C[C@H]1CC[C@@H](CC1)C(O)=O AK-45247 [0,0,0,1,0,1|0,0,2]=4 115 B10R1.13 O=C(C1CCC(C)CC1)O AK164489 [0,0,0,1,0,1|0,0,2]=4 116 B10R1.59 O=C(C1=NN(C)C=C1C)O AK-43757 [0,0,0,1,0,1|2,0,0]=4 117 B10R1.113 C[C@@H]1CCN[C@H](C1)C(=O)O AK-40828 [0,1,0,1,0,0|0,0,2]=4 118 B10R1.113 O=C(C1NC(C)CCC1)O AK-50292 [0,1,0,1,0,0|1,0,1]=4 119 B10R1.469 O=C(O)\C(C#N)=C\C1CC1 AK545890 [0,1,0,1,0,0|0,0,1]=3 120 B8R0.28 O=C(O)\C=C\CN(C)C AK-44120 [1,0,0,0,0,1|1,0,0]=3 121 B8R0.28 O=C(O)\C=C\CN(C)C AK164346 [1,0,0,0,0,1|1,0,0]=3