0 B7R0.9 CC(C)(N)CC(O)=O AK-40032 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.9 CS(=O)(=O)CC(O)=O AK-82795 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.9 NC(CC(=O)O)(C)C AK-35892 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.9 NC(OC(C)(C)C)=O AK-40118 [0,0,0,0,0,0|3,0,0]=3 4 B7R0.9 O=C([O-])C[N+](C)(C)C AK161873 [0,0,0,0,0,0|0,0,0]=0 5 B6R0.2 C(C(=O)O)N(C)C AK-41194 [1,0,0,0,0,0|0,0,2]=3 6 B6R0.2 CC(NC(C)C)=O AK-86542 [1,0,0,0,0,0|3,0,0]=4 7 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [1,0,0,0,0,0|2,0,1]=4 9 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [1,0,0,0,0,0|2,0,0]=3 11 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.2 C\C(C)=C\C(O)=O AK-65194 [1,0,0,0,0,0|1,0,2]=4 14 B6R0.2 O=C([O-])C[S+](C)C AK543883 [1,0,0,0,0,0|1,0,0]=2 15 B6R0.2 S=C(N)CN(C)C AK-74196 [1,0,0,0,0,0|1,1,1]=4 16 B6R0.5 ClCC[N+](C)(C)C AK115994 [1,0,0,0,0,0|1,0,1]=3 17 B8R0.24 CC(C)(C)OC(=O)CN AK-84881 [0,1,0,0,0,0|3,0,0]=4 18 B8R0.24 CC(C)(C)OC(=O)CO AK-77037 [0,1,0,0,0,0|2,0,1]=4 19 B8R0.24 CC(OC(NN)=O)(C)C AK-47385 [0,1,0,0,0,0|3,0,0]=4 20 B8R0.24 CC(OC(NO)=O)(C)C AK-47671 [0,1,0,0,0,0|2,0,1]=4 21 B8R0.24 C[N+](C)(C)CC(O)CCl AK117117 [0,1,0,0,0,0|1,0,2]=4 22 B8R0.24 C[N+](C)(C)CC(O)CO AK544946 [0,1,0,0,0,0|0,0,3]=4 23 B8R0.24 O=C(OC(C)(C)C)CI AK130198 [0,1,0,0,0,0|3,0,0]=4 24 B8R0.24 O=C(OC(C)(C)C)CN AK-46074 [0,1,0,0,0,0|3,0,0]=4 25 B8R0.24 O=C(OC(C)(C)C)NC AK-77399 [0,1,0,0,0,0|3,0,0]=4 26 B8R0.27 CC(C)(C)C(N)C(O)=O AK-46692 [0,1,0,0,0,0|1,0,1]=3 27 B8R0.27 CC(C)(C)[C@H](N)C(N)=O AK164248 [0,1,0,0,0,0|2,0,0]=3 28 B8R0.27 CC(C)(C)[C@H](N)C(O)=O AK-47550 [0,1,0,0,0,0|1,0,1]=3 29 B8R0.27 CC(C)(C)[C@H](O)C(O)=O AK135563 [0,1,0,0,0,0|1,0,1]=3 30 B8R0.27 CC(C)(O)[C@@H](N)C(O)=O AK-34222 [0,1,0,0,0,0|2,0,1]=4 31 B8R0.27 CC(C)(O)[C@H](N)C(O)=O AK-34221 [0,1,0,0,0,0|2,0,1]=4 32 B8R0.27 N[C@H](C(C)(C)C)C(=O)O AK-47336 [0,1,0,0,0,0|1,0,1]=3 33 B8R1.51 CC1(C)CCC(=O)N1 AK-90081 [0,0,0,1,0,0|3,0,0]=4 34 B8R1.51 O=C1NCC(C)(C)C1 AK118621 [0,0,0,1,0,0|2,0,0]=3 35 B8R1.51 O=C1OC(C)(C)CC1 AK-44637 [0,0,0,1,0,0|3,0,0]=4 36 B8R1.77 CC1(C)CC1C(O)=O AK-36306 [0,0,0,1,0,0|1,0,1]=3 37 B8R1.77 O=C([C@@H]1C(C)(C)C1)O AK-87982 [0,0,0,1,0,0|1,0,1]=3 38 B6R0.7 CC(C(O)=O)(C)N AK-47379 [0,0,0,0,1,0|2,0,1]=4 39 B6R0.7 CC(C)(Br)C(N)=O AK-65163 [0,0,0,0,1,0|3,0,0]=4 40 B6R0.7 CC(C)(C)C(N)=N AK113616 [0,0,0,0,1,0|3,0,0]=4 41 B6R0.7 CC(C)(C)C([O-])=O AK160916 [0,0,0,0,1,0|1,0,0]=2 42 B6R0.7 CC(C)(C)C([O-])=O AK311585 [0,0,0,0,1,0|1,0,0]=2 43 B6R0.7 CC(C)(C)[S@@](=O)N AK-27064 [0,0,0,0,1,0|3,0,0]=4 44 B6R0.7 CC(C)(C)[S@](=O)N AK-25810 [0,0,0,0,1,0|3,0,0]=4 45 B6R0.7 CC(C)(C)[S](=O)N AK-25434 [0,0,0,0,1,0|3,0,0]=4 46 B6R0.7 CC(C)(O)C(N)=O AK-57348 [0,0,0,0,1,0|3,0,0]=4 47 B6R0.7 O=C(N)C(C)(C)C AK208951 [0,0,0,0,1,0|2,0,0]=3 48 B6R0.7 O=C([O-])C(C)(C)C AK208709 [0,0,0,0,1,0|1,0,0]=2 49 B8R0.29 CC(C)(C)OCC(O)=O AK-57788 [0,0,0,0,0,1|1,0,1]=3 50 B8R0.29 O=C(O)CNC(C)(C)C AK-75739 [0,0,0,0,0,1|1,0,1]=3 51 B5R0.1 C(C(=O)O)NC AK-47434 [2,0,0,0,0,0|0,0,2]=4 52 B5R0.1 CNCC(N)=O AK-90265 [2,0,0,0,0,0|1,0,1]=4 53 B5R0.1 O=C(N)CSC AK-34209 [2,0,0,0,0,0|2,0,0]=4 54 B5R0.1 O=CCN(C)C AK136086 [2,0,0,0,0,0|0,0,1]=3 55 B5R0.1 O=CCN(C)C AK172998 [2,0,0,0,0,0|0,0,1]=3 56 B5R0.4 CC(C)(C)CN AK-64580 [2,0,0,0,0,0|2,0,0]=4 57 B7R0.2 O=C(NN)CN(C)C AK-86297 [1,1,0,0,0,0|1,0,1]=4 58 B7R0.16 CC(C)C(C([O-])=O)=O AK109059 [1,1,0,0,0,0|1,0,1]=4 59 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [1,1,0,0,0,0|1,0,1]=4 60 B7R0.16 CC(C)C(O)C(O)=O AK140040 [1,1,0,0,0,0|1,0,1]=4 61 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [1,1,0,0,0,0|1,0,1]=4 62 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [1,1,0,0,0,0|1,0,1]=4 63 B7R0.16 C[C@H](N(C)C)C(O)=O AK130686 [1,1,0,0,0,0|0,0,2]=4 64 B7R0.16 N[C@H](C(C)C)C(N)=O AK-49356 [1,1,0,0,0,0|2,0,0]=4 65 B7R0.16 [C@H](N)(C(C)C)C(N)=O AK-81293 [1,1,0,0,0,0|2,0,0]=4 66 B7R0.8 CCCC[N+](C)(C)C AK-59431 [1,1,0,0,0,0|1,0,1]=4 67 B7R0.13 CC(C)(CF)C(O)=O AK-77531 [0,1,0,0,1,0|1,0,1]=4 68 B7R0.13 CCC(C)(C)C(O)=O AK-54450 [0,1,0,0,1,0|1,0,1]=4 69 B7R0.13 NCC(C(=O)N)(C)C AK-34692 [0,1,0,0,1,0|2,0,0]=4 70 B7R0.13 O=C(O)C(C)(C)CO AK113909 [0,1,0,0,1,0|1,0,1]=4 71 B9R0.57 CC(C)(C)C[C@@H](N)C(O)=O AK130118 [0,1,0,0,0,1|1,0,1]=4 72 B9R0.25 COC([C@@H](N)C(C)(C)C)=O AK-46685 [0,2,0,0,0,0|1,0,1]=4 73 B9R0.44 O=C(OCC)C[Si](C)(C)C AK106228 [0,2,0,0,0,0|1,0,1]=4 74 B7R1.19 O=C(C1(C)CC1)N AK-86702 [0,0,0,1,1,0|2,0,0]=4 75 B9R1.10 C1(CCC(CC1)=O)(C)C AK-32039 [0,0,0,1,0,1|2,0,0]=4 76 B9R1.164 CC1(C)CC(C1)C(O)=O AK-74159 [0,0,0,1,0,1|1,0,1]=4 77 B9R1.66 O=C1CC(C)(C)CCC1 AK-77355 [0,1,0,1,0,0|2,0,0]=4 78 B9R1.66 O=C1CC(C)(C)NCC1 AK158739 [0,1,0,1,0,0|2,0,0]=4 79 B9R1.66 O=C1CC(C)(C)OCC1 AK-25320 [0,1,0,1,0,0|2,0,0]=4 80 B9R1.138 O=C1OCC(C)(C)C1O AK114317 [0,1,0,1,0,0|1,0,1]=4 81 B5R0.5 CC(C)C(N)=O AK-80490 [1,0,0,0,1,0|2,0,0]=4 82 B5R0.5 CC(O)C([O-])=O AK114515 [1,0,0,0,1,0|2,0,0]=4 83 B5R0.5 C[C@H](O)C([O-])=O AK121770 [1,0,0,0,1,0|2,0,0]=4 84 B7R0.6 C[S+](CCC(O)=O)C AK114711 [1,0,0,0,0,1|1,0,1]=4 85 B7R0.6 O=C(O)CCN(C)C AK-33348 [1,0,0,0,0,1|0,0,2]=4 86 B9R0.56 CC(=O)SCC[N+](C)(C)C AK-47972 [0,0,0,0,0,2|1,0,0]=3 87 B9R0.56 C[N+](C)(C)CCOC(C)=O AK307467 [0,0,0,0,0,2|1,0,0]=3 88 B9R0.56 O=C([O-])CCN[N+](C)(C)C AK276866 [0,0,0,0,0,2|0,0,0]=2