0 B8R0.23 C=C(C)C(N)CC(=O)O A14655 [0,0,0,0,0,0|3,0,0]=3 1 B8R0.23 C=C(CC(=O)O)C(=O)O I18874 [0,0,0,0,0,0|2,0,1]=3 2 B8R0.23 CC(=O)C(N)CC(=O)O A14659 [0,0,0,0,0,0|2,0,0]=2 3 B8R0.23 CC(=O)O[C@@H](C)C(=O)O A18048 [0,0,0,0,0,0|3,0,0]=3 4 B8R0.23 CC(C)C[C@@H](N)C(=O)O L2808 [0,0,0,0,0,0|2,0,1]=3 5 B8R0.23 CC(C)C[C@@H](O)C(=O)O H12699 [0,0,0,0,0,0|3,0,1]=4 6 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,0,0,0,0,0|2,0,1]=3 7 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,0,0,0,0,0|2,0,1]=3 8 B8R0.23 NC(=O)C[C@H](N)C(=O)O A6288 [0,0,0,0,0,0|0,0,0]=0 9 B8R0.23 N[C@H](CC(=O)O)C(=O)O A6088 [0,0,0,0,0,0|1,0,0]=1 10 B8R0.23 O=C(O)C[C@@H](O)C(=O)O M11009 [0,0,0,0,0,0|2,0,0]=2 11 B8R0.23 O=C(O)C[C@H](Br)C(=O)O B8880 [0,0,0,0,0,0|2,0,0]=2 12 B8R0.23 O=C(O)C[C@H](Br)C(=O)O B8880 [0,0,0,0,0,0|2,0,0]=2 13 B7R0.2 CCC(N)CC(=O)O A14449 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.2 CCC(N)CC(=O)O A18198 [1,0,0,0,0,0|2,0,1]=4 15 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [1,0,0,0,0,0|2,0,1]=4 16 B7R0.2 N[C@H](CO)CC(=O)O A12916 [1,0,0,0,0,0|1,0,1]=3 17 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [1,0,0,0,0,0|1,0,2]=4 18 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [1,0,0,0,0,0|1,0,2]=4 19 B7R0.5 C=CC[C@H](N)C(=O)O A15402 [1,0,0,0,0,0|1,0,0]=2 20 B7R0.5 CCCC(N)C(=O)O N4933 [1,0,0,0,0,0|1,0,1]=3 21 B7R0.5 CCC[C@@H](N)C(=O)O N11127 [1,0,0,0,0,0|1,0,1]=3 22 B7R0.5 CCC[C@H](N)C(=O)O N11126 [1,0,0,0,0,0|1,0,1]=3 23 B7R0.5 CCC[C@H](N)C(=O)O N11126 [1,0,0,0,0,0|1,0,1]=3 24 B7R0.5 NCCC(N)C(=O)O D14772 [1,0,0,0,0,0|0,0,1]=2 25 B7R0.5 NCCC(O)C(=O)O H6206 [1,0,0,0,0,0|1,0,1]=3 26 B7R0.5 NCCC(O)C(=O)O H6206 [1,0,0,0,0,0|1,0,1]=3 27 B7R0.5 NCC[C@H](O)C(=O)O A7207 [1,0,0,0,0,0|1,0,1]=3 28 B7R0.5 N[C@@H](CCO)C(=O)O H5147 [1,0,0,0,0,0|0,0,2]=3 29 B7R0.5 N[C@H](CCO)C(=O)O A6105 [1,0,0,0,0,0|0,0,2]=3 30 B7R0.5 N[C@H](CCO)C(=O)O A6105 [1,0,0,0,0,0|0,0,2]=3 31 B7R0.5 [NH3+]C(CCBr)C(=O)O A12763 [1,0,0,0,0,0|1,0,2]=4 32 B7R0.6 C(NC(C)=O)C(=O)O A1250 [1,0,0,0,0,0|2,0,0]=3 33 B7R0.6 CC(=O)CNC(C)=O O12675 [1,0,0,0,0,0|3,0,0]=4 34 B7R0.6 NC(=O)N=NC(N)=O A16684 [1,0,0,0,0,0|3,0,0]=4 35 B9R0.11 CC(C)C[C@@](C)(N)C(=O)O A16691 [0,1,0,0,0,0|2,0,1]=4 36 B9R0.23 COC(=O)[C@@H](N)CC(=O)O A6325 [0,1,0,0,0,0|1,0,0]=2 37 B9R0.23 COC(=O)[C@@H](N)CC(C)C L5534 [0,1,0,0,0,0|2,0,1]=4 38 B9R0.23 COC(=O)[C@H](N)CC(C)C H8262 [0,1,0,0,0,0|2,0,1]=4 39 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O A1273 [0,1,0,0,0,0|3,0,0]=4 40 B9R0.42 COC(=O)C[C@H](N)C(=O)O A8339 [0,1,0,0,0,0|1,0,0]=2 41 B9R0.57 NC(CS(=O)(=O)O)C(=O)O C15048 [0,1,0,0,0,0|2,0,0]=3 42 B9R0.79 O=C(O)C(O)C(O)C(=O)O D7389 [0,1,0,0,0,0|2,0,0]=3 43 B9R0.79 O=C(O)C(S)C(S)C(=O)O D1120 [0,1,0,0,0,0|2,0,0]=3 44 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O M5642 [0,1,0,0,0,0|2,0,0]=3 45 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O D5955 [0,1,0,0,0,0|2,0,0]=3 46 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O M11272 [0,1,0,0,0,0|2,0,0]=3 47 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O D6020 [0,1,0,0,0,0|2,0,0]=3 48 B9R1.35 CC1CNC(C(=O)O)C1 M7325 [0,0,0,1,0,0|2,0,1]=4 49 B9R1.35 NC1=NNC(C(=O)O)=N1 A5494 [0,0,0,1,0,0|2,0,1]=4 50 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 H2190 [0,0,0,1,0,0|1,0,2]=4 51 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 H2190 [0,0,0,1,0,0|1,0,2]=4 52 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H12478 [0,0,0,1,0,0|1,0,2]=4 53 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H12478 [0,0,0,1,0,0|1,0,2]=4 54 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H7112 [0,0,0,1,0,0|1,0,2]=4 55 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 A2497 [0,0,0,1,0,0|1,0,2]=4 56 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 A2497 [0,0,0,1,0,0|1,0,2]=4 57 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 H7114 [0,0,0,1,0,0|1,0,2]=4 58 B9R1.35 O=C1CCC(C(=O)O)N1 P19419 [0,0,0,1,0,0|3,0,0]=4 59 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 P2914 [0,0,0,1,0,0|3,0,0]=4 60 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 P2914 [0,0,0,1,0,0|3,0,0]=4 61 B9R1.35 O=C1N[C@H](C(=O)O)CS1 O5524 [0,0,0,1,0,0|3,0,0]=4 62 B9R1.112 N[C@@H](CC1CC1)C(=O)O L11123 [0,0,0,1,0,0|2,0,1]=4 63 B7R0.16 CC(C)[C@@H](N)C(=O)O V6098 [0,0,0,0,1,0|2,0,1]=4 64 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,0,0,0,1,0|1,0,2]=4 65 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,0,0,0,1,0|1,0,2]=4 66 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,0,0,0,1,0|1,0,2]=4 67 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O M6292 [0,0,0,0,0,1|3,0,0]=4 68 B9R0.7 NC(=O)CC[C@H](N)C(=O)O G1257 [0,0,0,0,0,1|0,0,0]=1 69 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O G3122 [0,0,0,0,0,1|1,0,0]=2 70 B9R0.7 N[C@H](CCC(=O)O)C(=O)O G6090 [0,0,0,0,0,1|1,0,0]=2 71 B9R0.53 CC(C)C[C@@H](N)CC(=O)O A18230 [0,0,0,0,0,1|2,0,1]=4 72 B9R0.53 CC(C)C[C@@H](N)CC(=O)O A18231 [0,0,0,0,0,1|2,0,1]=4 73 B6R0.4 C=CCCC(=N)N P16910 [2,0,0,0,0,0|2,0,0]=4 74 B6R0.4 NCCCC(=O)O A19243 [2,0,0,0,0,0|0,0,1]=3 75 B6R0.3 CCC(N)C(=O)O A2780 [2,0,0,0,0,0|0,0,1]=3 76 B6R0.3 CC[C@H](N)C(=O)O H17729 [2,0,0,0,0,0|0,0,1]=3 77 B6R0.3 CC[C@H](N)C(N)=O A3220 [2,0,0,0,0,0|1,0,1]=4 78 B6R0.3 CC[C@H](N)C(N)=O A3220 [2,0,0,0,0,0|1,0,1]=4 79 B6R0.3 NCC(N)C(=O)O D14331 [2,0,0,0,0,0|0,0,0]=2 80 B6R0.3 NCC(N)C(=O)O D14332 [2,0,0,0,0,0|0,0,0]=2 81 B6R0.3 NC[C@H](N)C(=O)O A18206 [2,0,0,0,0,0|0,0,0]=2 82 B6R0.3 NC[C@H](O)C(=O)O I4023 [2,0,0,0,0,0|1,0,0]=3 83 B6R0.3 N[C@@H](CS)C(=O)O C0937 [2,0,0,0,0,0|0,1,0]=3 84 B6R0.3 N[C@@H](CS)C(=O)O C0937 [2,0,0,0,0,0|0,1,0]=3 85 B6R0.3 N[C@@H](CS)C(=O)O C2088 [2,0,0,0,0,0|0,1,0]=3 86 B6R0.3 N[C@@H](CS)C(=O)O C2088 [2,0,0,0,0,0|0,1,0]=3 87 B6R0.3 N[C@H](CO)C(=O)O S5985 [2,0,0,0,0,0|0,0,1]=3 88 B6R0.3 N[C@H](CS)C(=O)O C6089 [2,0,0,0,0,0|0,1,0]=3 89 B8R0.5 C=CC[C@H](N)CC(=O)O A15403 [1,1,0,0,0,0|2,0,0]=4 90 B8R0.3 COC(=O)C(N)CCBr M13176 [1,1,0,0,0,0|1,0,1]=4 91 B8R0.3 COC(=O)[C@@H](N)CCBr M13187 [1,1,0,0,0,0|1,0,1]=4 92 B8R0.8 CSCC[C@@H](N)C(=O)O M6093 [1,1,0,0,0,0|0,1,1]=4 93 B8R0.8 NCCC[C@@H](N)C(=O)O O11124 [1,1,0,0,0,0|0,0,1]=3 94 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [1,1,0,0,0,0|0,0,1]=3 95 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [1,1,0,0,0,0|0,0,1]=3 96 B8R0.8 NCCC[C@H](N)C(=O)O O2148 [1,1,0,0,0,0|0,0,1]=3 97 B8R0.8 [C@@H](N)(CCSC)C(=O)O M1841 [1,1,0,0,0,0|0,1,1]=4 98 B8R0.12 CCC[C@@](C)(N)C(=O)O A15416 [1,1,0,0,0,0|1,0,1]=4 99 B8R0.9 NCC(=O)CCC(=O)O A4094 [1,1,0,0,0,0|0,0,0]=2 100 B8R0.9 NCC(=O)CCC(=O)O A4094 [1,1,0,0,0,0|0,0,0]=2 101 B8R0.9 NCC(=O)NCC(=O)O G0812 [1,1,0,0,0,0|1,0,0]=3 102 B8R0.37 CC(C)(C(=O)O)C(=O)O D2520 [0,1,0,0,1,0|2,0,0]=4 103 B10R0.43 C[C@@](N)(CCC(=O)O)C(=O)O A7507 [0,1,0,0,0,1|1,0,0]=3 104 B10R0.57 COC(=O)[C@@H](N)CCC(=O)O G6326 [0,1,0,0,0,1|1,0,0]=3 105 B10R0.57 COC(=O)[C@@H](N)CCC(N)=O G8874 [0,1,0,0,0,1|0,0,0]=2 106 B10R0.57 COC(=O)[C@H](N)CCC(N)=O G8875 [0,1,0,0,0,1|0,0,0]=2 107 B8R1.18 NN1CC(=O)NC1=O A4941 [1,0,0,1,0,0|1,0,0]=3 108 B8R1.18 N[C@@H]1CC(=O)OC1=O A18191 [1,0,0,1,0,0|1,0,0]=3 109 B8R1.7 O=C(O)C1CC=CC1 C3045 [1,0,0,1,0,0|2,0,0]=4 110 B8R1.7 O=C(O)C1CCCN1 P6294 [1,0,0,1,0,0|1,0,1]=4 111 B8R1.7 O=C(O)C1CCNC1 P12835 [1,0,0,1,0,0|1,0,1]=4 112 B8R1.7 O=C(O)[C@@H]1CSCN1 T17736 [1,0,0,1,0,0|2,0,0]=4 113 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [1,0,0,1,0,0|1,0,1]=4 114 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [1,0,0,1,0,0|1,0,1]=4 115 B8R1.23 O=C1CC(C(=O)O)C1 O11072 [1,0,0,1,0,0|1,0,0]=3 116 B8R1.54 N[C@H](C(=O)O)C1CC1 A12813 [1,0,0,1,0,0|1,0,1]=4 117 B8R1.78 NC1(C(=O)O)CCC1 A12906 [1,0,0,1,0,0|1,0,1]=4 118 B8R1.3 O=C1CC[C@H](O)CN1 H14910 [1,0,0,1,0,0|1,0,1]=4 119 B8R0.28 C=C(Cl)CCCC(=O)O C15670 [1,0,0,0,0,1|2,0,0]=4 120 B8R0.28 O=C(O)CCCC(=O)O G18793 [1,0,0,0,0,1|1,0,0]=3 121 B10R0.96 NC(CCC(=O)O)CC(=O)O A18193 [0,0,0,0,0,2|1,0,0]=3 122 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O S0868 [0,0,0,0,0,2|1,0,0]=3 123 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O S0868 [0,0,0,0,0,2|1,0,0]=3 124 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O A2149 [0,0,0,0,0,2|1,0,0]=3 125 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O A2149 [0,0,0,0,0,2|1,0,0]=3 126 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O A7505 [0,0,0,0,0,2|1,0,0]=3