0 B7R0.6 C=C(C)CCC(C)=O 25282 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.6 CC(=O)CCC(=O)O 11206 [0,0,0,0,0,0|1,0,0]=1 2 B7R0.6 CC(=O)CNC(C)=O 16497 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.6 CC(=O)NCC(=O)O 8849 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.6 CC(=O)NNC(C)=O 23969 [0,0,0,0,0,0|4,0,0]=4 5 B7R0.6 CC(=O)OCC(=O)Cl 20920 [0,0,0,0,0,0|3,0,0]=3 6 B7R0.6 CC(C)CCC(=O)Cl 20015 [0,0,0,0,0,0|3,0,1]=4 7 B7R0.6 C[C@H](O)CC[C@H](C)O 6345 [0,0,0,0,0,0|2,0,2]=4 8 B7R0.6 C[S+](C)CCC(=O)O 35248 [0,0,0,0,0,0|3,0,0]=3 9 B7R0.6 O=C(Cl)\C=C\C(=O)Cl 1930 [0,0,0,0,0,0|2,0,2]=4 10 B7R0.6 O=C(O)C#CC(=O)O 13735 [0,0,0,0,0,0|0,0,2]=2 11 B7R0.6 O=C(O)CC[N+](=O)[O-] 27590 [0,0,0,0,0,0|1,0,1]=2 12 B7R0.6 O=C(O)\C=C\C(=O)O 21784 [0,0,0,0,0,0|0,0,2]=2 13 B6R0.4 C#CCCC(=O)O 32190 [1,0,0,0,0,0|1,0,1]=3 14 B6R0.4 C=CCCC(=O)O 20009 [1,0,0,0,0,0|1,0,0]=2 15 B6R0.4 C=CCOC(=O)Cl 20427 [1,0,0,0,0,0|3,0,0]=4 16 B6R0.4 CC(=O)CCCCl 17207 [1,0,0,0,0,0|2,0,1]=4 17 B6R0.4 CCCCC(=O)Cl 21358 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.4 CCCCC(=O)[O-] 27064 [1,0,0,0,0,0|1,0,2]=4 19 B6R0.4 CCNCC(=O)O 23122 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.4 O=C(Cl)CCCCl 32347 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.4 O=C(O)CCCBr 3754 [1,0,0,0,0,0|1,0,1]=3 22 B6R0.4 O=C(O)CCCS 36247 [1,0,0,0,0,0|0,1,1]=3 23 B8R0.9 COC(=O)CCC(=O)Cl 13239 [0,1,0,0,0,0|1,0,0]=2 24 B8R0.9 NCC(=O)CCC(=O)O 29927 [0,1,0,0,0,0|1,0,0]=2 25 B8R0.9 NCC(=O)NCC(=O)O 14973 [0,1,0,0,0,0|2,0,0]=3 26 B8R0.23 C=C(Br)C[C@@H](N)C(=O)O 29924 [0,1,0,0,0,0|2,0,0]=3 27 B8R0.23 C=C(Br)C[C@H](N)C(=O)O 29923 [0,1,0,0,0,0|2,0,0]=3 28 B8R0.23 CC(=O)N[C@@H](C)C(=O)O 12857 [0,1,0,0,0,0|2,0,0]=3 29 B8R0.23 CC(=O)N[C@H](C)C(=O)O 12867 [0,1,0,0,0,0|2,0,0]=3 30 B8R0.23 CC(=O)O[C@@H](C)C(=O)Cl 26970 [0,1,0,0,0,0|3,0,0]=4 31 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 27148 [0,1,0,0,0,0|2,0,0]=3 32 B8R0.23 CC(C)CC(N)C(=O)O 26534 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.23 CC(C)CC(O)C(=O)O 22723 [0,1,0,0,0,0|2,0,1]=4 34 B8R0.23 CC(C)C[C@@H](N)C(=O)O 12374 [0,1,0,0,0,0|2,0,1]=4 35 B8R0.23 CC(C)C[C@H](F)C(=O)O 10708 [0,1,0,0,0,0|2,0,1]=4 36 B8R0.23 CC(C)C[C@H](N)C(=O)O 13183 [0,1,0,0,0,0|2,0,1]=4 37 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [0,1,0,0,0,0|2,0,1]=4 38 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30142 [0,1,0,0,0,0|2,0,1]=4 39 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30151 [0,1,0,0,0,0|2,0,1]=4 40 B8R0.23 CC(C)[C@H](N)CC(=O)O 23284 [0,1,0,0,0,0|2,0,1]=4 41 B8R0.23 CC(C)[C@H](N)CC(=O)O 30172 [0,1,0,0,0,0|2,0,1]=4 42 B8R0.23 C[C@@H](O)[C@@H](N)CC(=O)O 24543 [0,1,0,0,0,0|1,0,1]=3 43 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 24541 [0,1,0,0,0,0|1,0,1]=3 44 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O 24542 [0,1,0,0,0,0|1,0,1]=3 45 B8R0.23 C[C@H](O)[C@H](N)CC(=O)O 24540 [0,1,0,0,0,0|1,0,1]=3 46 B8R0.23 NC(=O)CC(N)C(=O)O 15167 [0,1,0,0,0,0|1,0,0]=2 47 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 15169 [0,1,0,0,0,0|1,0,0]=2 48 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 20981 [0,1,0,0,0,0|1,0,0]=2 49 B8R0.23 NC(=O)C[C@H](N)C(=O)O 15166 [0,1,0,0,0,0|1,0,0]=2 50 B8R0.23 NC(=O)C[C@H](N)C(=O)O 24959 [0,1,0,0,0,0|1,0,0]=2 51 B8R0.23 NC(CC(=O)O)C(=O)O 12370 [0,1,0,0,0,0|0,0,0]=1 52 B8R0.23 NC(CC(=O)[O-])C(=O)O 15160 [0,1,0,0,0,0|0,0,1]=2 53 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] 15148 [0,1,0,0,0,0|0,0,2]=3 54 B8R0.23 N[C@@H](CC(=O)O)C(=O)O 8074 [0,1,0,0,0,0|0,0,0]=1 55 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] 15135 [0,1,0,0,0,0|0,0,1]=2 56 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)O 35349 [0,1,0,0,0,0|0,0,1]=2 57 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] 15139 [0,1,0,0,0,0|0,0,2]=3 58 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] 15142 [0,1,0,0,0,0|0,0,2]=3 59 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] 15144 [0,1,0,0,0,0|0,0,2]=3 60 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] 15146 [0,1,0,0,0,0|0,0,2]=3 61 B8R0.23 N[C@H](CC(=O)O)C(=O)O 8073 [0,1,0,0,0,0|0,0,0]=1 62 B8R0.23 O=C(O)CC(O)C(=O)O 20057 [0,1,0,0,0,0|0,0,0]=1 63 B8R0.23 O=C(O)CC(S)C(=O)O 35232 [0,1,0,0,0,0|0,0,0]=1 64 B8R0.23 O=C(O)C[C@@H](Cl)C(=O)O 6254 [0,1,0,0,0,0|0,0,0]=1 65 B8R0.23 O=C(O)C[C@@H](O)C(=O)O 7917 [0,1,0,0,0,0|0,0,0]=1 66 B8R0.23 O=C(O)C[C@H](Br)C(=O)O 13815 [0,1,0,0,0,0|0,0,0]=1 67 B8R0.23 O=C(O)C[C@H](Cl)C(=O)O 6255 [0,1,0,0,0,0|0,0,0]=1 68 B8R0.23 [*]C(=O)[C@@H](N)CC(N)=O 24967 [0,1,0,0,0,0|2,0,0]=3 69 B8R0.29 CS(=O)(=O)CCC(=O)O 23949 [0,1,0,0,0,0|1,0,1]=3 70 B8R0.29 NS(=O)(=O)CCC(=O)O 27469 [0,1,0,0,0,0|1,0,1]=3 71 B8R0.29 O=C(O)CCC(F)(F)F 26976 [0,1,0,0,0,0|2,0,1]=4 72 B8R1.3 O=C1CCC(=O)CC1 13686 [0,0,0,1,0,0|2,0,0]=3 73 B8R1.3 O=C1CCC(=O)NC1 20071 [0,0,0,1,0,0|2,0,0]=3 74 B8R1.3 O=C1CCC(O)CN1 20072 [0,0,0,1,0,0|2,0,1]=4 75 B8R1.3 O=C1CC[C@@H](O)CN1 20077 [0,0,0,1,0,0|2,0,1]=4 76 B8R1.3 O=C1CC[C@H](O)CN1 20075 [0,0,0,1,0,0|2,0,1]=4 77 B8R1.23 C=C1CC(C(=O)O)C1 36024 [0,0,0,1,0,0|2,0,0]=3 78 B8R1.23 CC1CC(C(=O)O)C1 27314 [0,0,0,1,0,0|2,0,1]=4 79 B8R1.23 CN1CC(C(=O)O)C1 36075 [0,0,0,1,0,0|3,0,0]=4 80 B8R1.23 NC1CC(C(=O)O)C1 29386 [0,0,0,1,0,0|2,0,1]=4 81 B8R1.23 O=C1CC(C(=O)O)C1 14220 [0,0,0,1,0,0|1,0,0]=2 82 B8R1.51 CC1(C)CCC(=O)O1 25722 [0,0,0,1,0,0|2,0,1]=4 83 B6R0.2 CC(C)=CC(=O)O 21295 [0,0,0,0,1,0|2,0,1]=4 84 B6R0.2 CC(O)CC(=O)O 13860 [0,0,0,0,1,0|1,0,1]=3 85 B6R0.2 CN(C)CC(=O)O 21520 [0,0,0,0,1,0|3,0,0]=4 86 B6R0.2 C[C@@H](N)CC(=O)O 30087 [0,0,0,0,1,0|2,0,1]=4 87 B6R0.2 C[C@H](N)CC(=O)O 13856 [0,0,0,0,1,0|2,0,1]=4 88 B6R0.2 NC(=O)C[N+](=O)[O-] 33395 [0,0,0,0,1,0|2,0,1]=4 89 B6R0.2 O=C(O)CC(=O)O 35063 [0,0,0,0,1,0|0,0,0]=1 90 B6R0.2 O=C(O)C[N+](=O)[O-] 17232 [0,0,0,0,1,0|1,0,1]=3 91 B8R0.28 CC(=O)CCC=C(C)C 35423 [0,0,0,0,0,1|3,0,0]=4 92 B8R0.28 CC(C)CCCC(=O)O 36049 [0,0,0,0,0,1|2,0,1]=4 93 B8R0.28 CN(C)CCCC(=O)O 35953 [0,0,0,0,0,1|3,0,0]=4 94 B8R0.28 O=C(O)CCCC(=O)O 18989 [0,0,0,0,0,1|0,0,0]=1 95 B8R0.28 O=C(O)CNCC(=O)O 35020 [0,0,0,0,0,1|0,0,0]=1 96 B8R0.28 O=C(O)COCC(O)=S 10792 [0,0,0,0,0,1|0,1,0]=2 97 B8R0.28 O=C(O)\C=C\CC(=O)O 35121 [0,0,0,0,0,1|0,0,1]=2 98 B5R0.1 CC(=O)NCO 11062 [2,0,0,0,0,0|2,0,0]=4 99 B5R0.1 CCCC(=O)Cl 13241 [2,0,0,0,0,0|1,0,1]=4 100 B5R0.1 CNCC(=O)O 10995 [2,0,0,0,0,0|1,0,1]=4 101 B5R0.1 C[C@@H](O)CCO 6724 [2,0,0,0,0,0|1,0,1]=4 102 B5R0.1 C[C@H](O)CCO 6722 [2,0,0,0,0,0|1,0,1]=4 103 B5R0.1 N#CCC(=O)O 20139 [2,0,0,0,0,0|1,0,1]=4 104 B5R0.1 NCCC(=O)O 10996 [2,0,0,0,0,0|1,0,0]=3 105 B5R0.1 NCCC(N)=O 18936 [2,0,0,0,0,0|2,0,0]=4 106 B5R0.1 O=C(Cl)CCBr 31904 [2,0,0,0,0,0|2,0,0]=4 107 B5R0.1 O=C(Cl)CCCl 13691 [2,0,0,0,0,0|2,0,0]=4 108 B5R0.1 O=C(O)CCCl 13689 [2,0,0,0,0,0|1,0,0]=3 109 B5R0.1 O=C(O)CCO 12598 [2,0,0,0,0,0|0,0,0]=2 110 B5R0.1 O=C(O)CCS 36422 [2,0,0,0,0,0|0,1,0]=3 111 B5R0.1 O=C(O)\C=C\Cl 35750 [2,0,0,0,0,0|1,0,1]=4 112 B5R0.1 O=C(O)\C=C\I 11671 [2,0,0,0,0,0|1,0,1]=4 113 B5R0.1 O=[N+]([O-])CCO 14208 [2,0,0,0,0,0|1,0,1]=4 114 B5R0.2 COCCC=O 24309 [2,0,0,0,0,0|2,0,0]=4 115 B5R0.2 O\C=C\CCO 35113 [2,0,0,0,0,0|0,0,2]=4 116 B7R0.2 C=CC(C)CC(=O)O 21406 [1,1,0,0,0,0|1,0,0]=3 117 B7R0.2 CCC(C)CC(=O)O 11272 [1,1,0,0,0,0|1,0,1]=4 118 B7R0.2 CCC(N)CC(=O)O 13448 [1,1,0,0,0,0|1,0,1]=4 119 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [1,1,0,0,0,0|1,0,1]=4 120 B7R0.2 CC[C@H](C)CC(=O)O 11273 [1,1,0,0,0,0|1,0,1]=4 121 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [1,1,0,0,0,0|1,0,1]=4 122 B7R0.2 NC[C@H](O)CC(=O)O 5722 [1,1,0,0,0,0|1,0,1]=4 123 B7R0.2 N[C@H](CO)CC(=O)O 30050 [1,1,0,0,0,0|0,0,1]=3 124 B7R0.2 N[C@H](CO)CC(=O)O 30146 [1,1,0,0,0,0|0,0,1]=3 125 B7R0.3 C=CCOC(=O)OC 26330 [1,1,0,0,0,0|2,0,0]=4 126 B7R0.3 COC(=O)CCC#N 12831 [1,1,0,0,0,0|1,0,1]=4 127 B7R0.3 COC(=O)CCC=O 29717 [1,1,0,0,0,0|0,0,0]=2 128 B7R0.4 C#CCCCC(=O)O 35033 [1,1,0,0,0,0|1,0,1]=4 129 B7R0.4 C=CCNCC(=O)O 22903 [1,1,0,0,0,0|1,0,0]=3 130 B7R0.4 NCCCCC(=O)O 18964 [1,1,0,0,0,0|1,0,1]=4 131 B7R0.4 NCCCCC(=O)O 31880 [1,1,0,0,0,0|1,0,1]=4 132 B7R0.4 O=C(O)CCCCBr 3843 [1,1,0,0,0,0|1,0,1]=4 133 B7R0.5 C#CC[C@@H](N)C(=O)O 27328 [1,1,0,0,0,0|1,0,1]=4 134 B7R0.5 C#CC[C@@H](N)C(=O)O 29746 [1,1,0,0,0,0|1,0,1]=4 135 B7R0.5 C#CC[C@H](N)C(=O)O 29745 [1,1,0,0,0,0|1,0,1]=4 136 B7R0.5 C#CC[C@H](N)C(=O)O 30431 [1,1,0,0,0,0|1,0,1]=4 137 B7R0.5 C=CC[C@@H](N)C(=O)O 29739 [1,1,0,0,0,0|1,0,0]=3 138 B7R0.5 C=CC[C@H](N)C(=O)O 29738 [1,1,0,0,0,0|1,0,0]=3 139 B7R0.5 CCCC(C)C(=O)O 2465 [1,1,0,0,0,0|1,0,1]=4 140 B7R0.5 CCC[C@H](C)C(=O)O 5642 [1,1,0,0,0,0|1,0,1]=4 141 B7R0.5 CCC[C@H](N)C(=O)O 5727 [1,1,0,0,0,0|1,0,1]=4 142 B7R0.5 NC(CCO)C(=O)O 13833 [1,1,0,0,0,0|0,0,1]=3 143 B7R0.5 NC(CCS)C(=O)O 19432 [1,1,0,0,0,0|0,1,1]=4 144 B7R0.5 NCCC(N)C(=O)O 13824 [1,1,0,0,0,0|1,0,1]=4 145 B7R0.5 NCCC(N)C(=O)O 14752 [1,1,0,0,0,0|1,0,1]=4 146 B7R0.5 NCCC(O)C(=O)O 23215 [1,1,0,0,0,0|1,0,1]=4 147 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [1,1,0,0,0,0|1,0,1]=4 148 B7R0.5 NCC[C@H](N)C(=O)O 35110 [1,1,0,0,0,0|1,0,1]=4 149 B7R0.5 NCC[C@H](O)C(=O)O 5719 [1,1,0,0,0,0|1,0,1]=4 150 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [1,1,0,0,0,0|1,0,1]=4 151 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [1,1,0,0,0,0|0,0,1]=3 152 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [1,1,0,0,0,0|0,1,1]=4 153 B7R0.5 N[C@H](CCO)C(=O)O 13826 [1,1,0,0,0,0|0,0,1]=3 154 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [1,1,0,0,0,0|0,0,1]=3 155 B7R0.9 CC(C)(O)CC(=O)O 6288 [0,1,0,0,1,0|1,0,1]=4 156 B7R0.9 CS(=O)(=O)CC(=O)O 20136 [0,1,0,0,1,0|1,0,1]=4 157 B7R0.9 O=C(O)CS(=O)(=O)O 13769 [0,1,0,0,1,0|1,0,0]=3 158 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,1,0,0,1,0|1,0,1]=4 159 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,1,0,0,1,0|1,0,1]=4 160 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,1,0,0,1,0|1,0,1]=4 161 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,1,0,0,1,0|1,0,1]=4 162 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,1,0,0,1,0|1,0,1]=4 163 B7R0.16 NC(=O)C(N)C(N)=O 24631 [0,1,0,0,1,0|2,0,0]=4 164 B7R0.16 O=C(O)C(O)C(=O)O 2066 [0,1,0,0,1,0|0,0,0]=2 165 B9R0.1 COC(=O)CCCC(=O)Cl 14033 [0,1,0,0,0,1|1,0,0]=3 166 B9R0.7 CC(=O)SCC(C)C(=O)O 14067 [0,1,0,0,0,1|1,0,0]=3 167 B9R0.7 CC(CCC(=O)O)C(=O)O 25995 [0,1,0,0,0,1|0,0,0]=2 168 B9R0.7 N=C(N)NC[C@H](N)C(=O)O 13814 [0,1,0,0,0,1|2,0,0]=4 169 B9R0.7 NC(=O)CCC(N)C(=O)O 19883 [0,1,0,0,0,1|1,0,0]=3 170 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O 7268 [0,1,0,0,0,1|1,0,0]=3 171 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 26222 [0,1,0,0,0,1|1,0,0]=3 172 B9R0.7 NC(CCC(=O)O)B(O)O 33630 [0,1,0,0,0,1|1,0,1]=4 173 B9R0.7 NC(CCC(=O)O)B(O)O 33631 [0,1,0,0,0,1|1,0,1]=4 174 B9R0.7 NC(CCC(=O)O)C(=O)O 12377 [0,1,0,0,0,1|0,0,0]=2 175 B9R0.7 NC(CCC(=O)O)C(=O)O 12378 [0,1,0,0,0,1|0,0,0]=2 176 B9R0.7 NC(CCC(=O)O)C(=O)O 12379 [0,1,0,0,0,1|0,0,0]=2 177 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 8516 [0,1,0,0,0,1|0,0,0]=2 178 B9R0.7 N[C@@H](CCC(=O)[O-])C(=O)[O-] 15162 [0,1,0,0,0,1|0,0,2]=4 179 B9R0.7 N[C@H](CCC(=O)O)C(=O)O 10977 [0,1,0,0,0,1|0,0,0]=2 180 B9R0.53 CC(=O)NC(C)CC(=O)O 25642 [0,1,0,0,0,1|1,0,0]=3 181 B9R0.53 CN(CC(=O)O)CC(=O)O 4905 [0,1,0,0,0,1|0,0,0]=2 182 B9R0.53 O=C(O)CC(=O)CC(=O)O 15703 [0,1,0,0,0,1|0,0,0]=2 183 B9R0.56 NS(=O)(=O)CCCC(=O)O 24707 [0,1,0,0,0,1|1,0,1]=4 184 B9R0.21 COC(=O)CCS(=O)(=O)Cl 18906 [0,2,0,0,0,0|1,0,1]=4 185 B9R0.23 CC[C@@H](O)[C@@H](N)CC(=O)O 24539 [0,2,0,0,0,0|1,0,1]=4 186 B9R0.23 CC[C@@H](O)[C@H](N)CC(=O)O 24537 [0,2,0,0,0,0|1,0,1]=4 187 B9R0.23 CC[C@H](O)[C@@H](N)CC(=O)O 24538 [0,2,0,0,0,0|1,0,1]=4 188 B9R0.23 CC[C@H](O)[C@H](N)CC(=O)O 24536 [0,2,0,0,0,0|1,0,1]=4 189 B9R0.23 COC(=O)C(N)CC(=O)O 25026 [0,2,0,0,0,0|0,0,0]=2 190 B9R0.23 COC(=O)[C@@H](N)CC(=O)O 13176 [0,2,0,0,0,0|0,0,0]=2 191 B9R0.23 COC(=O)[C@@H](N)CC(N)=O 18984 [0,2,0,0,0,0|1,0,0]=3 192 B9R0.23 COC(=O)[C@H](N)CC(=O)O 25017 [0,2,0,0,0,0|0,0,0]=2 193 B9R0.24 COC(=O)C#CC(=O)OC 13734 [0,2,0,0,0,0|0,0,2]=4 194 B9R0.24 COC(=O)\C=C\C(=O)OC 21799 [0,2,0,0,0,0|0,0,2]=4 195 B9R0.42 CNC(=O)C[C@@H](N)C(=O)O 13169 [0,2,0,0,0,0|1,0,0]=3 196 B9R0.42 CNC(=O)C[C@H](N)C(=O)O 13168 [0,2,0,0,0,0|1,0,0]=3 197 B9R0.42 COC(=O)CC(=O)C(=O)O 33557 [0,2,0,0,0,0|0,0,1]=3 198 B9R0.42 COC(=O)C[C@H](C)C(=O)O 23241 [0,2,0,0,0,0|0,0,0]=2 199 B9R0.42 COC(=O)C[C@H](N)C(=O)O 14916 [0,2,0,0,0,0|0,0,0]=2 200 B9R0.48 CCOC(=O)CCC(=O)Cl 44764 [0,2,0,0,0,0|1,0,0]=3 201 B9R0.48 CCOC(=O)CCC(C)=O 11220 [0,2,0,0,0,0|1,0,0]=3 202 B9R0.48 CCOC(=O)CC[N+](=O)[O-] 27586 [0,2,0,0,0,0|1,0,1]=4 203 B9R0.11 O=C(O)CC(F)(F)C(=O)O 23428 [0,2,0,0,0,0|0,0,0]=2 204 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O 12963 [0,2,0,0,0,0|2,0,0]=4 205 B9R0.79 CC(C(=O)O)C(N)C(=O)O 10166 [0,2,0,0,0,0|0,0,0]=2 206 B9R0.79 O=C(O)C(O)C(O)C(=O)O 17364 [0,2,0,0,0,0|0,0,0]=2 207 B9R0.79 O=C(O)C(O)C(O)C(=O)O 25560 [0,2,0,0,0,0|0,0,0]=2 208 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O 17366 [0,2,0,0,0,0|0,0,0]=2 209 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O 27095 [0,2,0,0,0,0|0,0,0]=2 210 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O 20078 [0,2,0,0,0,0|0,0,0]=2 211 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O 32011 [0,2,0,0,0,0|0,0,0]=2 212 B7R1.2 CC1=CC(=O)CC1 25608 [1,0,0,1,0,0|2,0,0]=4 213 B7R1.2 CC1=CCC(=O)O1 16859 [1,0,0,1,0,0|1,0,1]=4 214 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [1,0,0,1,0,0|1,0,1]=4 215 B7R1.2 O=C1C=C(O)CO1 21770 [1,0,0,1,0,0|2,0,0]=4 216 B7R1.2 O=C1C=CC(=O)O1 16845 [1,0,0,1,0,0|0,0,2]=4 217 B7R1.2 O=C1CCC(=O)N1 13765 [1,0,0,1,0,0|1,0,0]=3 218 B7R1.2 O=C1CCC(=O)O1 21337 [1,0,0,1,0,0|0,0,0]=2 219 B7R1.2 O=C1CSC(=O)N1 17487 [1,0,0,1,0,0|2,0,0]=4 220 B7R1.3 O=C1CCCCO1 20208 [1,0,0,1,0,0|1,0,1]=4 221 B7R1.3 O=C1CCCOC1 15125 [1,0,0,1,0,0|1,0,1]=4 222 B7R1.3 O=C1CCCOC1 19912 [1,0,0,1,0,0|1,0,1]=4 223 B7R1.18 O=C(O)C1CCC1 14139 [1,0,0,1,0,0|1,0,1]=4 224 B7R1.18 O=C(O)C1CCN1 19101 [1,0,0,1,0,0|1,0,1]=4 225 B7R1.18 O=C(O)C1CCN1 24713 [1,0,0,1,0,0|1,0,1]=4 226 B7R1.18 O=C(O)C1CCO1 18479 [1,0,0,1,0,0|0,0,1]=3 227 B7R1.18 O=C(O)C1CNC1 10160 [1,0,0,1,0,0|2,0,0]=4 228 B7R1.18 O=C(O)C1CNC1 30447 [1,0,0,1,0,0|2,0,0]=4 229 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [1,0,0,1,0,0|1,0,1]=4 230 B7R1.20 O=C(O)CC1CC1 19703 [1,0,0,1,0,0|1,0,1]=4 231 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 10982 [0,0,0,1,0,1|1,0,1]=4 232 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 12571 [0,0,0,1,0,1|1,0,1]=4 233 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 12607 [0,0,0,1,0,1|1,0,1]=4 234 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 19691 [0,0,0,1,0,1|1,0,1]=4 235 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 8292 [0,0,0,1,0,1|1,0,1]=4 236 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 13973 [0,0,0,1,0,1|1,0,1]=4 237 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 9966 [0,0,0,1,0,1|1,0,1]=4 238 B9R1.35 O=C1CCC(C(=O)O)C1 11090 [0,0,0,1,0,1|1,0,0]=3 239 B9R1.35 O=C1CCC(C(=O)O)N1 9493 [0,0,0,1,0,1|1,0,0]=3 240 B9R1.35 O=C1CCC(C(=O)O)O1 29015 [0,0,0,1,0,1|0,0,0]=2 241 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 8104 [0,0,0,1,0,1|1,0,0]=3 242 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 29008 [0,0,0,1,0,1|0,0,0]=2 243 B9R1.35 O=C1CC[C@H](C(=O)O)N1 8103 [0,0,0,1,0,1|1,0,0]=3 244 B9R1.35 O=C1CN[C@H](C(=O)O)C1 14289 [0,0,0,1,0,1|1,0,0]=3 245 B9R1.82 COC(=O)C1CC(=O)C1 27149 [0,1,0,1,0,0|1,0,0]=3 246 B5R0.5 CC(=O)C(=O)O 18177 [0,0,0,0,2,0|1,0,0]=3 247 B5R0.5 CC(O)C(=O)O 30331 [0,0,0,0,2,0|1,0,1]=4 248 B5R0.5 C[C@@H](O)C(=O)O 16738 [0,0,0,0,2,0|1,0,1]=4 249 B5R0.5 C[C@H](O)C(=O)O 26021 [0,0,0,0,2,0|1,0,1]=4 250 B5R0.5 NC(=O)C(N)=O 17273 [0,0,0,0,2,0|2,0,0]=4 251 B5R0.5 O=C(O)C(=O)O 17416 [0,0,0,0,2,0|0,0,0]=2 252 B5R0.5 O=C(O)C(=O)O 22393 [0,0,0,0,2,0|0,0,0]=2 253 B9R0.55 O=C(Cl)CCCCC(=O)Cl 13242 [0,0,0,0,0,2|2,0,0]=4 254 B9R0.55 O=C(O)\C=C\C=C\C(=O)O 35247 [0,0,0,0,0,2|0,0,2]=4 255 B9R0.55 O=C([O-])CCCCC(=O)[O-] 35724 [0,0,0,0,0,2|0,0,2]=4