0 B8R0.37 C(C(=O)N)(N)(C(C)C)C AK-24703 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.37 CC(C(O)=O)(C(O)=O)C AK-46713 [0,0,0,0,0,0|2,0,0]=2 2 B8R0.37 CC(C)[C@@](C)(N)C(O)=O AK163535 [0,0,0,0,0,0|2,0,1]=3 3 B8R0.37 O=C(N)C(C)(C)C(N)=O AK554512 [0,0,0,0,0,0|3,0,0]=3 4 B7R0.13 BrC[C@](C(=O)O)(C)O AK-34422 [1,0,0,0,0,0|1,0,1]=3 5 B7R0.13 C#CC(C)(C)C(O)=O AK114304 [1,0,0,0,0,0|1,0,2]=4 6 B7R0.13 CC(C(C)(C)C#N)=O AK-77638 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.13 CC(C)(C=C)C(O)=O AK-80488 [1,0,0,0,0,0|1,0,1]=3 8 B7R0.13 CC(C)(CF)C(O)=O AK-77531 [1,0,0,0,0,0|2,0,1]=4 9 B7R0.13 CCC(C)(C)C(O)=O AK-54450 [1,0,0,0,0,0|1,0,1]=3 10 B7R0.13 N[C@@](C(O)=O)(CC)C AK-81295 [1,0,0,0,0,0|1,0,1]=3 11 B7R0.13 N[C@](C(O)=O)(CC)C AK-81168 [1,0,0,0,0,0|1,0,1]=3 12 B7R0.13 N[C@](CO)(C)C(O)=O AK-33622 [1,0,0,0,0,0|1,0,2]=4 13 B7R0.13 O=C(O)C(C)(C)CO AK113909 [1,0,0,0,0,0|1,0,2]=4 14 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [1,0,0,0,0,0|1,0,1]=3 15 B7R0.16 CC(C)C(O)C(O)=O AK140040 [1,0,0,0,0,0|1,0,1]=3 16 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [1,0,0,0,0,0|2,0,1]=4 17 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [1,0,0,0,0,0|1,0,1]=3 18 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O AK-44858 [1,0,0,0,0,0|1,0,2]=4 19 B7R0.16 C[C@H](N(C)C)C(O)=O AK130686 [1,0,0,0,0,0|2,0,0]=3 20 B7R0.16 C[C@H](O)[C@@H](N)C(O)=O AK-76468 [1,0,0,0,0,0|1,0,2]=4 21 B7R0.16 NC(C(O)=O)C(O)=O AK-49231 [1,0,0,0,0,0|2,0,0]=3 22 B7R0.16 N[C@@H]([C@@H](O)C)C(O)=O AK-51518 [1,0,0,0,0,0|1,0,2]=4 23 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O AK-46647 [1,0,0,0,0,0|1,0,2]=4 24 B7R0.16 N[C@H]([C@H](O)C)C(O)=O AK-47520 [1,0,0,0,0,0|1,0,2]=4 25 B7R0.16 O=C(C(C(N)=O)N)N AK-48787 [1,0,0,0,0,0|3,0,0]=4 26 B9R0.28 CC(C(C)(C)C(OC)=O)=O AK-61369 [0,1,0,0,0,0|1,0,0]=2 27 B9R0.80 O=C(O)[C@@](C)(O)C(F)(F)F AK-35204 [0,1,0,0,0,0|2,0,1]=4 28 B9R0.80 O=C(O)[C@](C)(O)C(F)(F)F AK-34318 [0,1,0,0,0,0|2,0,1]=4 29 B9R1.106 O=C1C(C)(C)C(CC1)=O AK-67640 [0,0,0,1,0,0|2,0,0]=3 30 B9R1.168 O=C(C1(C(O)=O)CC1)O AK-49967 [0,0,0,1,0,0|2,0,0]=3 31 B9R1.168 O=C(C1(N(C)C)CC1)O AK-54131 [0,0,0,1,0,0|3,0,0]=4 32 B9R0.11 C(C(C(O)=O)(C)C)C(O)=O AK-47302 [0,0,0,0,0,1|2,0,0]=3 33 B9R0.11 CC(C)C[C@@](C)(N)C(O)=O AK167463 [0,0,0,0,0,1|2,0,1]=4 34 B9R0.11 CC(OC(C)(C)C(Cl)=O)=O AK109322 [0,0,0,0,0,1|2,0,0]=3 35 B6R0.3 C(C(N)C(O)=O)C AK-46591 [2,0,0,0,0,0|1,0,1]=4 36 B6R0.3 CC(C#N)C(O)=O AK544214 [2,0,0,0,0,0|1,0,1]=4 37 B6R0.3 CC[C@@H](C)C(O)=O AK-77439 [2,0,0,0,0,0|0,0,1]=3 38 B6R0.3 CC[C@@H](N)C(O)=O AK-41592 [2,0,0,0,0,0|1,0,1]=4 39 B6R0.3 CC[C@H](N)C(O)=O AK-46752 [2,0,0,0,0,0|1,0,1]=4 40 B6R0.3 CC[C@H](O)C(O)=O AK-34732 [2,0,0,0,0,0|0,0,1]=3 41 B6R0.3 COC(C)C(O)=O AK-49797 [2,0,0,0,0,0|1,0,0]=3 42 B6R0.3 C[C@@H](NC)C(O)=O AK-81255 [2,0,0,0,0,0|1,0,0]=3 43 B6R0.3 C[C@H](NC)C(O)=O AK134597 [2,0,0,0,0,0|1,0,0]=3 44 B6R0.3 C[C@H](OC)C(O)=O AK167072 [2,0,0,0,0,0|1,0,0]=3 45 B6R0.3 C\C=C(O)\C(O)=O AK149482 [2,0,0,0,0,0|0,0,1]=3 46 B6R0.3 O=C(O)C(C)CBr AK116257 [2,0,0,0,0,0|1,0,1]=4 47 B6R0.3 O=C(O)C(O)CO AK114312 [2,0,0,0,0,0|0,0,2]=4 48 B6R0.3 O=C(O)[C@@H](O)CN AK-75855 [2,0,0,0,0,0|1,0,1]=4 49 B6R0.7 CC(C(O)=O)(C)N AK-47379 [2,0,0,0,0,0|1,0,0]=3 50 B6R0.7 CC(C)(Br)C(N)=O AK-65163 [2,0,0,0,0,0|2,0,0]=4 51 B6R0.7 CC(C)(C)C([O-])=O AK160916 [2,0,0,0,0,0|1,0,1]=4 52 B6R0.7 CC(C)(C)C([O-])=O AK311585 [2,0,0,0,0,0|1,0,1]=4 53 B6R0.7 CC(C)(O)C(N)=O AK-57348 [2,0,0,0,0,0|1,0,0]=3 54 B6R0.7 CC(F)(F)C(O)=O AK109307 [2,0,0,0,0,0|2,0,0]=4 55 B6R0.7 O=C(N)C(C)(C)C AK208951 [2,0,0,0,0,0|2,0,0]=4 56 B6R0.7 O=C([O-])C(C)(C)C AK208709 [2,0,0,0,0,0|1,0,1]=4 57 B6R0.2 C(C(=O)O)N(C)C AK-41194 [2,0,0,0,0,0|2,0,0]=4 58 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [2,0,0,0,0,0|1,0,1]=4 59 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [2,0,0,0,0,0|1,0,1]=4 60 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [2,0,0,0,0,0|0,0,2]=4 61 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [2,0,0,0,0,0|1,0,1]=4 62 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [2,0,0,0,0,0|1,0,1]=4 63 B6R0.2 C\C(C)=C\C(O)=O AK-65194 [2,0,0,0,0,0|1,0,1]=4 64 B6R0.2 OC(=O)CC(O)=O AK-98172 [2,0,0,0,0,0|1,0,0]=3 65 B8R0.12 C=CCC(C)(C)C(O)=O AK-33579 [1,1,0,0,0,0|1,0,1]=4 66 B8R0.13 O=C(OC)C(C)(C)C=O AK127559 [1,1,0,0,0,0|1,0,0]=3 67 B8R0.13 O=C(OC)C(C)(C)CO AK-54556 [1,1,0,0,0,0|1,0,1]=4 68 B8R0.36 CCC(CC)(N)C(O)=O AK-90432 [1,1,0,0,0,0|1,0,1]=4 69 B8R0.36 O=C(O)C(C)(CO)CO AK114663 [1,1,0,0,0,0|0,0,2]=4 70 B8R0.2 CC(C(N)C(OC)=O)=O AK100204 [1,1,0,0,0,0|1,0,0]=3 71 B8R0.2 CC(C)[C@H](O)C(OC)=O AK146226 [1,1,0,0,0,0|1,0,1]=4 72 B8R0.18 CC(C)[C@@H](C(O)=O)NC AK509708 [1,1,0,0,0,0|1,0,1]=4 73 B8R0.18 CC(C)[C@@H](CN)C(O)=O AK119228 [1,1,0,0,0,0|1,0,1]=4 74 B8R0.18 CC(C)[C@@H](NC)C(O)=O AK-89028 [1,1,0,0,0,0|1,0,1]=4 75 B8R0.18 CC(C)[C@H](CN)C(O)=O AK119232 [1,1,0,0,0,0|1,0,1]=4 76 B8R0.18 C[C@@H](O)[C@@H](C(O)=O)NC AK307143 [1,1,0,0,0,0|0,0,2]=4 77 B8R0.27 CC(C)(C)[C@H](O)C(O)=O AK135563 [1,1,0,0,0,0|1,0,1]=4 78 B10R0.141 O=C(O)CC(C)(C)C(OC)=O AK-48155 [0,1,0,0,0,1|1,0,0]=3 79 B10R0.36 C(C)OC(=O)C(C(O)=O)(C)C AK-26109 [0,2,0,0,0,0|1,0,0]=3 80 B8R1.78 CC(C1(C)COC1)=O AK136600 [1,0,0,1,0,0|1,0,1]=4 81 B8R1.78 NC1(CCC1)C(=O)O AK-40099 [1,0,0,1,0,0|1,0,1]=4 82 B8R1.78 O=C(C1(C)CCC1)O AK-78655 [1,0,0,1,0,0|1,0,1]=4 83 B8R1.50 CC1C(CCC1=O)=O AK-50538 [1,0,0,1,0,0|1,0,0]=3 84 B8R1.50 CN1C(=O)CSC1=O AK-63992 [1,0,0,1,0,0|1,1,0]=4 85 B8R1.50 O=C1CCC(N1O)=O AK-94009 [1,0,0,1,0,0|2,0,0]=4 86 B8R1.50 O=C1OC[C@@H](O)[C@H]1O AK158528 [1,0,0,1,0,0|0,0,2]=4 87 B8R1.77 CC1(C)CC1C(O)=O AK-36306 [1,0,0,1,0,0|1,0,1]=4 88 B8R1.77 O=C([C@@H]1C(C)(C)C1)O AK-87982 [1,0,0,1,0,0|1,0,1]=4 89 B10R1.425 COC(=O)C1(CC1)C(O)=O AK-56614 [0,1,0,1,0,0|1,0,0]=3 90 B10R1.364 OC(=O)C1(CCC1)C(O)=O AK-96701 [0,1,0,1,0,0|2,0,0]=4 91 B8R0.23 C(=O)([C@@H](NC(=O)C)C)O AK-44154 [1,0,0,0,0,1|0,0,0]=2 92 B8R0.23 CC(C)C[C@@H](O)C(O)=O AK-90931 [1,0,0,0,0,1|1,0,1]=4 93 B8R0.23 CC(C)C[C@H](O)C(O)=O AK-58745 [1,0,0,0,0,1|1,0,1]=4 94 B8R0.23 C[C@@H](NC(C)=O)C(O)=O AK-80484 [1,0,0,0,0,1|0,0,0]=2 95 B8R0.23 NC(CC(N)=O)C(O)=O AK-44638 [1,0,0,0,0,1|2,0,0]=4 96 B8R0.23 N[C@@H](CC(O)=O)C(O)=O AK-81235 [1,0,0,0,0,1|2,0,0]=4 97 B8R0.23 N[C@H](CC(N)=O)C(=O)O AK-54079 [1,0,0,0,0,1|2,0,0]=4 98 B8R0.23 N[C@H](CC(O)=O)C(O)=O AK-47468 [1,0,0,0,0,1|2,0,0]=4 99 B8R0.23 O=C(O)C(C)CC(O)=O AK114636 [1,0,0,0,0,1|1,0,0]=3 100 B8R0.23 O=C(O)[C@@H](N)CC(N)=O AK143332 [1,0,0,0,0,1|2,0,0]=4 101 B8R0.23 O=C(O)[C@@H](O)CC(O)=O AK-77850 [1,0,0,0,0,1|1,0,0]=3 102 B8R0.23 O=C(O)[C@H](O)CC(O)=O AK-88657 [1,0,0,0,0,1|1,0,0]=3 103 B10R0.165 O=C(O)CC(C)(C)CC(O)=O AK-45890 [0,0,0,0,0,2|2,0,0]=4