0 B8R0.23 CC(=O)C(N)CC(=O)O A14659 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.23 CC(=O)O[C@@H](C)C(=O)O A18048 [0,0,0,0,0,0|3,0,1]=4 2 B8R0.23 CC(C)C[C@@H](N)C(=O)O L2808 [0,0,0,0,0,0|0,0,0]=0 3 B8R0.23 CC(C)C[C@@H](O)C(=O)O H12699 [0,0,0,0,0,0|1,0,0]=1 4 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,0,0,0,0,0|0,0,0]=0 5 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,0,0,0,0,0|0,0,0]=0 6 B8R0.23 NC(=O)C[C@H](N)C(=O)O A6288 [0,0,0,0,0,0|2,0,1]=3 7 B8R0.23 N[C@H](CC(=O)O)C(=O)O A6088 [0,0,0,0,0,0|2,0,1]=3 8 B8R0.23 O=C(O)C[C@@H](O)C(=O)O M11009 [0,0,0,0,0,0|3,0,1]=4 9 B8R0.23 O=C(O)C[C@H](Br)C(=O)O B8880 [0,0,0,0,0,0|3,0,1]=4 10 B8R0.23 O=C(O)C[C@H](Br)C(=O)O B8880 [0,0,0,0,0,0|3,0,1]=4 11 B7R0.2 CC(C)C[C@H](N)CO L2031 [1,0,0,0,0,0|0,0,1]=2 12 B7R0.2 CN(C)C\C(N)=N/O D13680 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.5 C=CC[C@H](N)C(=O)O A15402 [1,0,0,0,0,0|0,0,2]=3 14 B7R0.5 CCCC(N)C(=O)O N4933 [1,0,0,0,0,0|0,0,0]=1 15 B7R0.5 CCC[C@@H](N)C(=O)O N11127 [1,0,0,0,0,0|0,0,0]=1 16 B7R0.5 CCC[C@H](N)C(=O)O N11126 [1,0,0,0,0,0|0,0,0]=1 17 B7R0.5 CCC[C@H](N)C(=O)O N11126 [1,0,0,0,0,0|0,0,0]=1 18 B7R0.5 NCCC(N)C(=O)O D14772 [1,0,0,0,0,0|1,0,0]=2 19 B7R0.5 NCCC(O)C(=O)O H6206 [1,0,0,0,0,0|2,0,0]=3 20 B7R0.5 NCCC(O)C(=O)O H6206 [1,0,0,0,0,0|2,0,0]=3 21 B7R0.5 NCC[C@H](O)C(=O)O A7207 [1,0,0,0,0,0|2,0,0]=3 22 B7R0.5 N[C@@H](CCO)C(=O)O H5147 [1,0,0,0,0,0|1,0,0]=2 23 B7R0.5 N[C@H](CCO)C(=O)O A6105 [1,0,0,0,0,0|1,0,0]=2 24 B7R0.5 N[C@H](CCO)C(=O)O A6105 [1,0,0,0,0,0|1,0,0]=2 25 B7R0.5 [NH3+]C(CCBr)C(=O)O A12763 [1,0,0,0,0,0|1,0,1]=3 26 B7R0.6 C(NC(C)=O)C(=O)O A1250 [1,0,0,0,0,0|2,0,1]=4 27 B7R0.6 CN(C)CCC(=N)N D13681 [1,0,0,0,0,0|3,0,0]=4 28 B7R0.6 C[C@H](O)CC[C@H](C)O H5146 [1,0,0,0,0,0|2,0,1]=4 29 B9R0.11 CC(C)C[C@@](C)(N)C(=O)O A16691 [0,1,0,0,0,0|0,0,0]=1 30 B9R0.23 CC(C)CC(=O)C(=O)O[Na] K12664 [0,1,0,0,0,0|1,0,1]=3 31 B9R0.23 COC(=O)[C@@H](N)CC(=O)O A6325 [0,1,0,0,0,0|2,0,1]=4 32 B9R0.23 COC(=O)[C@@H](N)CC(C)C L5534 [0,1,0,0,0,0|0,0,0]=1 33 B9R0.23 COC(=O)[C@H](N)CC(C)C H8262 [0,1,0,0,0,0|0,0,0]=1 34 B9R0.42 COC(=O)C[C@H](N)C(=O)O A8339 [0,1,0,0,0,0|1,0,1]=3 35 B9R0.57 NC(CS(=O)(=O)O)C(=O)O C15048 [0,1,0,0,0,0|3,0,0]=4 36 B9R1.35 CC1CNC(C(=O)O)C1 M7325 [0,0,0,1,0,0|0,0,0]=1 37 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 H2190 [0,0,0,1,0,0|1,0,0]=2 38 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 H2190 [0,0,0,1,0,0|1,0,0]=2 39 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H12478 [0,0,0,1,0,0|1,0,0]=2 40 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H12478 [0,0,0,1,0,0|1,0,0]=2 41 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H7112 [0,0,0,1,0,0|1,0,0]=2 42 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 A2497 [0,0,0,1,0,0|1,0,0]=2 43 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 A2497 [0,0,0,1,0,0|1,0,0]=2 44 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 H7114 [0,0,0,1,0,0|1,0,0]=2 45 B9R1.112 N[C@@H](CC1CC1)C(=O)O L11123 [0,0,0,1,0,0|0,0,0]=1 46 B7R0.16 CC(C)[C@@H](Br)C(=O)O B8237 [0,0,0,0,1,0|1,0,0]=2 47 B7R0.16 CC(C)[C@@H](N)C(=O)O V6098 [0,0,0,0,1,0|0,0,0]=1 48 B7R0.16 CC(C)[C@H](Br)C(=O)O B8238 [0,0,0,0,1,0|1,0,0]=2 49 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [0,0,0,0,1,0|1,0,0]=2 50 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,0,0,0,1,0|1,0,0]=2 51 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,0,0,0,1,0|1,0,0]=2 52 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,0,0,0,1,0|1,0,0]=2 53 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O M6292 [0,0,0,0,0,1|1,0,0]=2 54 B9R0.7 NC(=O)CC[C@H](N)C(=O)O G1257 [0,0,0,0,0,1|2,0,1]=4 55 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O G3122 [0,0,0,0,0,1|2,0,1]=4 56 B9R0.7 N[C@H](CCC(=O)O)C(=O)O G6090 [0,0,0,0,0,1|2,0,1]=4 57 B9R0.53 CC(C)C[C@@H](N)CC(=O)O A18230 [0,0,0,0,0,1|0,0,0]=1 58 B9R0.53 CC(C)C[C@@H](N)CC(=O)O A18231 [0,0,0,0,0,1|0,0,0]=1 59 B6R0.1 CCCC(N)CO A18883 [2,0,0,0,0,0|0,0,1]=3 60 B6R0.1 CCC\C(N)=N/O H14022 [2,0,0,0,0,0|1,0,1]=4 61 B6R0.1 COCC(N)CO A15709 [2,0,0,0,0,0|1,0,1]=4 62 B6R0.2 CC(C)CC(=N)N M13844 [2,0,0,0,0,0|1,0,1]=4 63 B6R0.4 CCCCB(O)O B0514 [2,0,0,0,0,0|1,0,1]=4 64 B6R0.4 NCCCC(=O)O A19243 [2,0,0,0,0,0|1,0,0]=3 65 B6R0.4 O=C(Cl)CCCCl C18875 [2,0,0,0,0,0|2,0,0]=4 66 B6R0.3 CCC(N)C(=O)O A2780 [2,0,0,0,0,0|0,0,0]=2 67 B6R0.3 CC[C@H](N)C(=O)O H17729 [2,0,0,0,0,0|0,0,0]=2 68 B6R0.3 CC[C@H](N)C(N)=O A3220 [2,0,0,0,0,0|1,0,0]=3 69 B6R0.3 CC[C@H](N)C(N)=O A3220 [2,0,0,0,0,0|1,0,0]=3 70 B6R0.3 NCC(N)C(=O)O D14331 [2,0,0,0,0,0|1,0,0]=3 71 B6R0.3 NCC(N)C(=O)O D14332 [2,0,0,0,0,0|1,0,0]=3 72 B6R0.3 NC[C@H](N)C(=O)O A18206 [2,0,0,0,0,0|1,0,0]=3 73 B6R0.3 NC[C@H](O)C(=O)O I4023 [2,0,0,0,0,0|2,0,0]=4 74 B6R0.3 N[C@@H](CS)C(=O)O C0937 [2,0,0,0,0,0|1,0,0]=3 75 B6R0.3 N[C@@H](CS)C(=O)O C0937 [2,0,0,0,0,0|1,0,0]=3 76 B6R0.3 N[C@@H](CS)C(=O)O C2088 [2,0,0,0,0,0|1,0,0]=3 77 B6R0.3 N[C@@H](CS)C(=O)O C2088 [2,0,0,0,0,0|1,0,0]=3 78 B6R0.3 N[C@H](CO)C(=O)O S5985 [2,0,0,0,0,0|1,0,0]=3 79 B6R0.3 N[C@H](CS)C(=O)O C6089 [2,0,0,0,0,0|1,0,0]=3 80 B8R0.3 COC(=O)C(Br)CCBr M18995 [1,1,0,0,0,0|2,0,0]=4 81 B8R0.3 COC(=O)C(Br)CCBr M18995 [1,1,0,0,0,0|2,0,0]=4 82 B8R0.3 COC(=O)C(N)CCBr M13176 [1,1,0,0,0,0|1,0,0]=3 83 B8R0.3 COC(=O)[C@@H](N)CCBr M13187 [1,1,0,0,0,0|1,0,0]=3 84 B8R0.8 CCCCC(C)C(=O)Cl M12954 [1,1,0,0,0,0|2,0,0]=4 85 B8R0.8 CSCC[C@@H](N)C(=O)O M6093 [1,1,0,0,0,0|0,0,0]=2 86 B8R0.8 NCCC[C@@H](N)C(=O)O O11124 [1,1,0,0,0,0|0,0,0]=2 87 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [1,1,0,0,0,0|0,0,0]=2 88 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [1,1,0,0,0,0|0,0,0]=2 89 B8R0.8 NCCC[C@H](N)C(=O)O O2148 [1,1,0,0,0,0|0,0,0]=2 90 B8R0.8 [C@@H](N)(CCSC)C(=O)O M1841 [1,1,0,0,0,0|0,0,0]=2 91 B8R0.12 CCC[C@@](C)(N)C(=O)O A15416 [1,1,0,0,0,0|0,0,0]=2 92 B8R0.9 CN(C)CC\C(N)=N/O D13682 [1,1,0,0,0,0|2,0,0]=4 93 B8R0.9 NCC(=O)CCC(=O)O A4094 [1,1,0,0,0,0|1,0,1]=4 94 B8R0.9 NCC(=O)CCC(=O)O A4094 [1,1,0,0,0,0|1,0,1]=4 95 B8R0.29 CC(C)(C)[NH2+]CC(=O)Cl B12779 [1,1,0,0,0,0|2,0,0]=4 96 B8R0.29 CC(C)(C)[NH2+]CC(=O)O B13229 [1,1,0,0,0,0|1,0,0]=3 97 B8R0.29 CC(C)(N)CNC(N)=O A17904 [1,1,0,0,0,0|2,0,0]=4 98 B8R0.29 CC(C)(N)CNC(N)=O A17905 [1,1,0,0,0,0|2,0,0]=4 99 B8R0.27 CC(C)(C)C(N)C(=O)O B17745 [0,1,0,0,1,0|0,0,0]=2 100 B8R0.27 CC(C)(F)C(N)C(=O)O F13409 [0,1,0,0,1,0|0,0,0]=2 101 B8R0.27 CC(F)(F)C(N)C(=O)O A14131 [0,1,0,0,1,0|1,0,0]=3 102 B10R0.92 CC(C)(C)SC[C@H](N)C(=O)O A8105 [0,1,0,0,0,1|0,0,0]=2 103 B10R0.92 CC(C)(C)SC[C@H](N)C(=O)O C4885 [0,1,0,0,0,1|0,0,0]=2 104 B10R0.31 C[N+](C)(C)C[C@H](O)CC(=O)O C8921 [0,1,0,0,0,1|2,0,0]=4 105 B10R0.32 CCOC(=O)[C@@H](N)CC(C)C L5533 [0,2,0,0,0,0|0,0,0]=2 106 B8R1.5 N[C@H]1CCCNC1=O A18130 [1,0,0,1,0,0|1,0,0]=3 107 B8R1.7 NC(=O)[C@@H]1CCCN1 P2995 [1,0,0,1,0,0|1,0,0]=3 108 B8R1.7 O=C(O)C1CCCN1 P6294 [1,0,0,1,0,0|0,0,0]=2 109 B8R1.7 O=C(O)C1CCNC1 P12835 [1,0,0,1,0,0|2,0,0]=4 110 B8R1.7 O=C(O)C1CCOC1 T15197 [1,0,0,1,0,0|2,0,0]=4 111 B8R1.7 O=C(O)[C@@H]1CCCO1 T3062 [1,0,0,1,0,0|1,0,0]=3 112 B8R1.7 O=C(O)[C@@H]1CSCN1 T17736 [1,0,0,1,0,0|1,0,0]=3 113 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [1,0,0,1,0,0|0,0,0]=2 114 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [1,0,0,1,0,0|0,0,0]=2 115 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [1,0,0,1,0,0|1,0,0]=3 116 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [1,0,0,1,0,0|1,0,0]=3 117 B8R1.54 N[C@H](C(=O)O)C1CC1 A12813 [1,0,0,1,0,0|0,0,0]=2 118 B8R1.78 NC1(C(=O)O)CCC1 A12906 [1,0,0,1,0,0|0,0,0]=2 119 B8R1.78 O=C(O)C1(O)CCC1 H17067 [1,0,0,1,0,0|1,0,0]=3 120 B8R1.3 CN1CCC(=O)CC1 M3185 [1,0,0,1,0,0|2,0,0]=4 121 B8R1.3 O=C1CCC(O)CC1 H15821 [1,0,0,1,0,0|2,0,0]=4 122 B8R1.3 O=C1CC[C@H](O)CN1 H14910 [1,0,0,1,0,0|2,0,0]=4 123 B8R1.77 CC1(C)CC1C(=O)O D2248 [1,0,0,1,0,0|0,0,0]=2 124 B8R1.77 CC1(C)C[C@@H]1C(=O)O T7829 [1,0,0,1,0,0|0,0,0]=2 125 B8R1.77 CC1(C)C[C@@H]1C(N)=O D2247 [1,0,0,1,0,0|1,0,0]=3 126 B10R1.13 CN1CCC(C(=O)O)CC1 M5365 [0,0,0,1,0,1|2,0,0]=4 127 B10R1.13 NC1CCC(C(=O)O)CC1 A15458 [0,0,0,1,0,1|2,0,0]=4 128 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 A18113 [0,0,0,1,0,1|2,0,0]=4 129 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 A18113 [0,0,0,1,0,1|2,0,0]=4 130 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 A18114 [0,0,0,1,0,1|2,0,0]=4 131 B10R1.13 O=C(O)C1CCC(O)CC1 H0233 [0,0,0,1,0,1|2,0,0]=4 132 B10R1.54 CC1CCC(CC(=O)O)N1 M4466 [0,0,0,1,0,1|2,0,0]=4 133 B10R1.14 COC(=O)[C@@H]1C[C@@H](O)CN1 H8259 [0,1,0,1,0,0|1,0,0]=3 134 B10R1.113 CC1CCCC(C(=O)O)N1 M7284 [0,1,0,1,0,0|2,0,0]=4 135 B10R1.113 O=C(O)C1CNCC(O)C1 H13087 [0,1,0,1,0,0|1,0,0]=3