0 B7R0.16 CC(=O)C(=O)C(C)Br 32080 [0,0,0,0,0,0|2,0,0]=2 1 B7R0.16 CC(C)C(N)B(O)O 33617 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,0,0,0,0,0|1,0,1]=2 3 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,0,0,0,0,0|1,0,1]=2 4 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,0,0,0,0,0|1,0,1]=2 5 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,0,0,0,0,0|1,0,1]=2 6 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [0,0,0,0,0,0|2,0,1]=3 7 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,0,0,0,0,0|0,0,2]=2 8 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,0,0,0,0,0|2,0,1]=3 9 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,0,0,0,0,0|2,0,1]=3 10 B7R0.16 CN(C)C(=O)C(=O)O 12917 [0,0,0,0,0,0|1,0,0]=1 11 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,0,0,0,0,0|2,0,1]=3 12 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,0,0,0,0,0|2,0,1]=3 13 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,0,0,0,0,0|2,0,1]=3 14 B7R0.16 O=C(O)C(=O)C(Br)Br 44866 [0,0,0,0,0,0|2,0,0]=2 15 B6R0.2 CC(=O)\C=C(/C)N 12810 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.2 CC(C)=CC(=O)Cl 35639 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.2 CC(C)=CC(=O)O 21295 [1,0,0,0,0,0|0,0,1]=2 18 B6R0.2 CC(C)CB(O)O 7976 [1,0,0,0,0,0|1,0,2]=4 19 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.2 CC(Cl)OC(=O)Cl 17418 [1,0,0,0,0,0|3,0,0]=4 21 B6R0.2 CC(O)CC(=O)O 13860 [1,0,0,0,0,0|1,0,1]=3 22 B6R0.2 CN(C)CC(=O)O 21520 [1,0,0,0,0,0|1,0,1]=3 23 B6R0.2 C[C@@H](N)CC(=O)O 30087 [1,0,0,0,0,0|1,0,1]=3 24 B6R0.2 C[C@H](N)CC(=O)O 13856 [1,0,0,0,0,0|1,0,1]=3 25 B6R0.3 CC(C)C(=O)CBr 35792 [1,0,0,0,0,0|1,0,1]=3 26 B6R0.3 CC(C)[C@@H](N)CO 5789 [1,0,0,0,0,0|1,0,2]=4 27 B6R0.3 CC(C)[C@H](N)CO 5790 [1,0,0,0,0,0|1,0,2]=4 28 B6R0.3 CC(CN)C(=O)O 21922 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.3 CC(CN)C(=O)O 30383 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.3 CCC(=O)C(=O)O 24837 [1,0,0,0,0,0|0,0,0]=1 31 B6R0.3 CCC(=O)C(=O)[O-] 17406 [1,0,0,0,0,0|0,0,1]=2 32 B6R0.3 CCC(Br)C(=O)O 14564 [1,0,0,0,0,0|1,0,1]=3 33 B6R0.3 CCC(N)C(=O)O 27168 [1,0,0,0,0,0|1,0,1]=3 34 B6R0.3 CCN(C)C(=O)Cl 16066 [1,0,0,0,0,0|3,0,0]=4 35 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [1,0,0,0,0,0|1,0,1]=3 36 B6R0.3 CC[C@@H](C)C(=O)O 32186 [1,0,0,0,0,0|1,0,1]=3 37 B6R0.3 CC[C@@H](N)C(=O)O 13431 [1,0,0,0,0,0|1,0,1]=3 38 B6R0.3 CC[C@@H](N)C(=O)O 15607 [1,0,0,0,0,0|1,0,1]=3 39 B6R0.3 CC[C@H](Br)C(=O)O 8279 [1,0,0,0,0,0|1,0,1]=3 40 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,0,0,0,0,0|1,0,1]=3 41 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,0,0,0,0,0|1,0,1]=3 42 B6R0.3 CC[C@H](N)C(=O)O 16473 [1,0,0,0,0,0|1,0,1]=3 43 B6R0.3 CC[C@H](N)C(=O)O 16477 [1,0,0,0,0,0|1,0,1]=3 44 B6R0.3 CC[C@H](N)C(N)=O 28166 [1,0,0,0,0,0|2,0,1]=4 45 B6R0.3 CC[C@H](N)C(N)=O 5725 [1,0,0,0,0,0|2,0,1]=4 46 B6R0.3 CC[C@H](O)C(=O)O 8265 [1,0,0,0,0,0|0,0,2]=3 47 B6R0.3 CN(C)C(=O)CBr 35884 [1,0,0,0,0,0|2,0,1]=4 48 B6R0.3 CN(C)C(=O)CCl 35615 [1,0,0,0,0,0|2,0,1]=4 49 B6R0.3 CN(C)C(=O)CN 22320 [1,0,0,0,0,0|2,0,1]=4 50 B6R0.3 CN[C@@H](C)C(=O)O 24906 [1,0,0,0,0,0|2,0,1]=4 51 B6R0.3 COC(=O)C(C)=O 35415 [1,0,0,0,0,0|2,0,0]=3 52 B6R0.3 COC(=O)C(C)N 10905 [1,0,0,0,0,0|3,0,0]=4 53 B6R0.3 COC(=O)[C@@H](C)N 10885 [1,0,0,0,0,0|3,0,0]=4 54 B6R0.3 COC(=O)[C@@H](C)O 6056 [1,0,0,0,0,0|2,0,1]=4 55 B6R0.3 COC(=O)[C@H](C)Cl 6064 [1,0,0,0,0,0|3,0,0]=4 56 B6R0.3 COC(=O)[C@H](C)N 10884 [1,0,0,0,0,0|3,0,0]=4 57 B6R0.3 COC(=O)[C@H](C)O 12893 [1,0,0,0,0,0|2,0,1]=4 58 B6R0.3 C[C@H](CO)C(=O)O 14230 [1,0,0,0,0,0|2,0,1]=4 59 B6R0.3 C\C=C(/C)C(=O)O 30426 [1,0,0,0,0,0|1,0,1]=3 60 B6R0.3 NC(CO)C(=O)O 11003 [1,0,0,0,0,0|2,0,1]=4 61 B6R0.3 NC(CS)C(=O)O 12372 [1,0,0,0,0,0|2,0,1]=4 62 B6R0.3 NCC(N)C(=O)O 13822 [1,0,0,0,0,0|2,0,1]=4 63 B6R0.3 NCC(O)C(=O)O 23947 [1,0,0,0,0,0|1,0,2]=4 64 B6R0.3 NC[C@@H](N)C(=O)O 13823 [1,0,0,0,0,0|2,0,1]=4 65 B6R0.3 NC[C@H](N)C(=O)O 13356 [1,0,0,0,0,0|2,0,1]=4 66 B6R0.3 NC[C@H](N)C(=O)O 13818 [1,0,0,0,0,0|2,0,1]=4 67 B6R0.3 NC[C@H](O)C(=O)O 26012 [1,0,0,0,0,0|1,0,2]=4 68 B6R0.3 N[C@@H](CO)C(=O)O 10994 [1,0,0,0,0,0|2,0,1]=4 69 B6R0.3 N[C@@H](CS)C(=O)O 19006 [1,0,0,0,0,0|2,0,1]=4 70 B6R0.3 N[C@@H](CS)C(=O)O 19010 [1,0,0,0,0,0|2,0,1]=4 71 B6R0.3 N[C@@H](CS)C(=O)O 23844 [1,0,0,0,0,0|2,0,1]=4 72 B6R0.3 N[C@H](CO)C(=O)O 10704 [1,0,0,0,0,0|2,0,1]=4 73 B6R0.3 N[C@H](CS)C(=O)O 12314 [1,0,0,0,0,0|2,0,1]=4 74 B6R0.3 N[C@H](CS)C(=O)O 16838 [1,0,0,0,0,0|2,0,1]=4 75 B6R0.3 N[C@H](CS)C(=O)O 23177 [1,0,0,0,0,0|2,0,1]=4 76 B6R0.3 N[C@H](CS)C(=O)O 29024 [1,0,0,0,0,0|2,0,1]=4 77 B8R0.2 CCC(C)C(N)C(=O)O 12389 [0,1,0,0,0,0|1,0,1]=3 78 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O 17263 [0,1,0,0,0,0|1,0,1]=3 79 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 15615 [0,1,0,0,0,0|1,0,1]=3 80 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 12311 [0,1,0,0,0,0|1,0,1]=3 81 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 21625 [0,1,0,0,0,0|1,0,1]=3 82 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O 34990 [0,1,0,0,0,0|2,0,1]=4 83 B8R0.2 COC(=O)[C@@H](N)C(C)C 10897 [0,1,0,0,0,0|1,0,1]=3 84 B8R0.2 COC(=O)[C@@H](N)[C@@H](C)O 19049 [0,1,0,0,0,0|2,0,1]=4 85 B8R0.2 COC(=O)[C@H](N)C(C)C 10898 [0,1,0,0,0,0|1,0,1]=3 86 B8R0.2 CO[C@@H](C)[C@@H](N)C(=O)O 35398 [0,1,0,0,0,0|1,0,1]=3 87 B8R0.2 CO[C@@H](C)[C@H](N)C(=O)O 20963 [0,1,0,0,0,0|1,0,1]=3 88 B8R0.2 O=C(O)[C@H](O)[C@@H](O)CO 18483 [0,1,0,0,0,0|1,0,2]=4 89 B8R0.27 C=C(C(=O)O)C(F)(F)F 22654 [0,1,0,0,0,0|3,0,0]=4 90 B8R0.27 CC(C)(C)C(=O)C(=O)O 14270 [0,1,0,0,0,0|0,0,0]=1 91 B8R0.27 CC(C)(C)[C@@H](N)C(=O)O 15620 [0,1,0,0,0,0|1,0,1]=3 92 B8R0.27 CC(C)(C)[C@H](Br)C(=O)O 26243 [0,1,0,0,0,0|1,0,1]=3 93 B8R0.27 CC(C)(C)[C@H](N)C(=O)O 16885 [0,1,0,0,0,0|1,0,1]=3 94 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 25580 [0,1,0,0,0,0|1,0,1]=3 95 B8R0.27 CC(C)(S)C(N)C(=O)O 36041 [0,1,0,0,0,0|1,0,1]=3 96 B8R0.27 CC(C)(S)[C@H](N)C(=O)O 35218 [0,1,0,0,0,0|1,0,1]=3 97 B8R0.37 CC(C)C(C)(N)C(N)=O 22146 [0,1,0,0,0,0|2,0,1]=4 98 B8R0.37 CC(C)[C@@](C)(N)C(=O)O 30171 [0,1,0,0,0,0|1,0,1]=3 99 B8R0.37 CC(C)[C@](C)(N)C(=O)O 30148 [0,1,0,0,0,0|1,0,1]=3 100 B8R1.50 CC1CCN(C)C1=O 24944 [0,0,0,1,0,0|3,0,0]=4 101 B8R1.50 NC1=C(O)COC1=O 35510 [0,0,0,1,0,0|2,0,1]=4 102 B8R1.50 O=C1OC[C@@H](O)[C@H]1O 5782 [0,0,0,1,0,0|1,0,2]=4 103 B8R1.54 CC(=O)C(=O)C1CC1 14769 [0,0,0,1,0,0|1,0,0]=2 104 B8R1.54 N[C@H](C(=O)O)C1CC1 17438 [0,0,0,1,0,0|1,0,1]=3 105 B8R1.77 CC1(C)C[C@@H]1C(N)=O 6301 [0,0,0,1,0,0|2,0,1]=4 106 B8R0.23 CC(C)CC(N)C(=O)O 26534 [0,0,0,0,0,1|1,0,1]=3 107 B8R0.23 CC(C)CC(O)C(=O)O 22723 [0,0,0,0,0,1|0,0,2]=3 108 B8R0.23 CC(C)C[C@@H](N)C(=O)O 12374 [0,0,0,0,0,1|1,0,1]=3 109 B8R0.23 CC(C)C[C@H](F)C(=O)O 10708 [0,0,0,0,0,1|1,0,1]=3 110 B8R0.23 CC(C)C[C@H](N)C(=O)O 13183 [0,0,0,0,0,1|1,0,1]=3 111 B8R0.23 CC(C)C[C@H](N)C(N)=O 13171 [0,0,0,0,0,1|2,0,1]=4 112 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [0,0,0,0,0,1|0,0,2]=3 113 B8R0.23 CC(C)OC(=O)[C@H](C)N 20221 [0,0,0,0,0,1|2,0,1]=4 114 B8R0.23 CC(C)OC(=O)[C@H](C)N 24811 [0,0,0,0,0,1|2,0,1]=4 115 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30142 [0,0,0,0,0,1|1,0,1]=3 116 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30151 [0,0,0,0,0,1|1,0,1]=3 117 B8R0.23 CC(C)[C@H](N)CC(=O)O 23284 [0,0,0,0,0,1|1,0,1]=3 118 B8R0.23 CC(C)[C@H](N)CC(=O)O 30172 [0,0,0,0,0,1|1,0,1]=3 119 B8R0.23 C[C@@H](O)[C@@H](N)CC(=O)O 24543 [0,0,0,0,0,1|2,0,1]=4 120 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 24541 [0,0,0,0,0,1|2,0,1]=4 121 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O 24542 [0,0,0,0,0,1|2,0,1]=4 122 B8R0.23 C[C@H](O)[C@H](N)CC(=O)O 24540 [0,0,0,0,0,1|2,0,1]=4 123 B5R0.1 CC#CC(=O)O 16226 [2,0,0,0,0,0|0,0,2]=4 124 B5R0.1 CC(C)=CC=O 3075 [2,0,0,0,0,0|0,0,1]=3 125 B5R0.1 CCCC(=O)Cl 13241 [2,0,0,0,0,0|1,0,1]=4 126 B5R0.1 CN(C)CC=O 26115 [2,0,0,0,0,0|1,0,1]=4 127 B5R0.1 CNCC(=O)O 10995 [2,0,0,0,0,0|1,0,1]=4 128 B5R0.1 NCCC(=O)O 10996 [2,0,0,0,0,0|1,0,1]=4 129 B5R0.1 O=C(O)CCCl 13689 [2,0,0,0,0,0|1,0,1]=4 130 B5R0.1 O=C(O)CCO 12598 [2,0,0,0,0,0|1,0,1]=4 131 B5R0.1 O=C(O)CCS 36422 [2,0,0,0,0,0|1,0,1]=4 132 B5R0.1 O=C(O)\C=C\Cl 35750 [2,0,0,0,0,0|1,0,1]=4 133 B5R0.1 O=C(O)\C=C\I 11671 [2,0,0,0,0,0|1,0,1]=4 134 B5R0.3 C=CC(=O)CBr 13741 [2,0,0,0,0,0|2,0,0]=4 135 B5R0.3 C=CC(=O)CO 32353 [2,0,0,0,0,0|2,0,0]=4 136 B5R0.3 O=C(CO)CO 4053 [2,0,0,0,0,0|1,0,1]=4 137 B5R0.5 C=C(C)C(=O)Cl 45061 [2,0,0,0,0,0|2,0,0]=4 138 B5R0.5 C=C(C)C(=O)[O-] 13118 [2,0,0,0,0,0|1,0,1]=4 139 B5R0.5 C=C(C)C(=O)[O-] 13119 [2,0,0,0,0,0|1,0,1]=4 140 B5R0.5 C=C(C)C(=O)[O-] 21062 [2,0,0,0,0,0|1,0,1]=4 141 B5R0.5 C=C(C)C(=O)[O-] 21065 [2,0,0,0,0,0|1,0,1]=4 142 B5R0.5 CC(=O)C(=O)O 18177 [2,0,0,0,0,0|0,0,0]=2 143 B5R0.5 CC(=O)C(C)Br 12679 [2,0,0,0,0,0|1,0,1]=4 144 B5R0.5 CC(Br)C(=O)Cl 35707 [2,0,0,0,0,0|2,0,0]=4 145 B5R0.5 CC(C)B(O)O 7987 [2,0,0,0,0,0|1,0,1]=4 146 B5R0.5 CC(C)C(=O)Cl 18648 [2,0,0,0,0,0|1,0,0]=3 147 B5R0.5 CC(C)C(C)O 32297 [2,0,0,0,0,0|1,0,1]=4 148 B5R0.5 CC(C)C(N)=O 21345 [2,0,0,0,0,0|1,0,0]=3 149 B5R0.5 CC(Cl)C(=O)O 5746 [2,0,0,0,0,0|1,0,0]=3 150 B5R0.5 CC(F)C(=O)O 13698 [2,0,0,0,0,0|1,0,0]=3 151 B5R0.5 CC(N)C(=O)O 11009 [2,0,0,0,0,0|1,0,0]=3 152 B5R0.5 CC(O)C(=O)O 30331 [2,0,0,0,0,0|1,0,0]=3 153 B5R0.5 CC(O)C(=O)[O-] 20459 [2,0,0,0,0,0|1,0,1]=4 154 B5R0.5 CN(C)C(=O)Cl 29326 [2,0,0,0,0,0|2,0,0]=4 155 B5R0.5 C[C@@H](Br)C(=O)O 26125 [2,0,0,0,0,0|1,0,0]=3 156 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [2,0,0,0,0,0|1,0,0]=3 157 B5R0.5 C[C@@H](N)C(=O)O 11002 [2,0,0,0,0,0|1,0,0]=3 158 B5R0.5 C[C@@H](N)C(N)=O 12667 [2,0,0,0,0,0|2,0,0]=4 159 B5R0.5 C[C@@H](O)C(=O)O 16738 [2,0,0,0,0,0|1,0,0]=3 160 B5R0.5 C[C@H](Br)C(=O)O 8278 [2,0,0,0,0,0|1,0,0]=3 161 B5R0.5 C[C@H](N)C(=O)O 12862 [2,0,0,0,0,0|1,0,0]=3 162 B5R0.5 C[C@H](N)C(N)=O 5715 [2,0,0,0,0,0|2,0,0]=4 163 B5R0.5 C[C@H](O)C(=O)O 26021 [2,0,0,0,0,0|1,0,0]=3 164 B5R0.5 NC(=O)C(N)=O 17273 [2,0,0,0,0,0|2,0,0]=4 165 B5R0.5 O=C(O)C(=O)O 17416 [2,0,0,0,0,0|1,0,0]=3 166 B5R0.5 O=C(O)C(=O)O 22393 [2,0,0,0,0,0|1,0,0]=3 167 B5R0.5 O=C(O)C(F)F 12637 [2,0,0,0,0,0|2,0,0]=4 168 B5R0.5 [*]C(=O)[C@H](C)N 24898 [2,0,0,0,0,0|2,0,0]=4 169 B7R0.2 C=CC(=O)NC(C)C 35024 [1,1,0,0,0,0|2,0,0]=4 170 B7R0.2 C=CC(C)CC(=O)O 21406 [1,1,0,0,0,0|0,0,2]=4 171 B7R0.2 CC(C)NC(=O)CBr 17628 [1,1,0,0,0,0|2,0,0]=4 172 B7R0.2 CCC(C)CC(=O)O 11272 [1,1,0,0,0,0|0,0,1]=3 173 B7R0.2 CCC(N)CC(=O)O 13448 [1,1,0,0,0,0|1,0,1]=4 174 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [1,1,0,0,0,0|0,0,1]=3 175 B7R0.2 CC[C@H](C)CC(=O)O 11273 [1,1,0,0,0,0|0,0,1]=3 176 B7R0.2 CC\C(C)=C\C(=O)O 13986 [1,1,0,0,0,0|0,0,1]=3 177 B7R0.2 CN\C(C)=C\C(C)=O 12814 [1,1,0,0,0,0|1,0,1]=4 178 B7R0.2 COC(=O)C=C(C)C 35911 [1,1,0,0,0,0|0,0,1]=3 179 B7R0.2 COC(=O)C[C@@H](C)O 13967 [1,1,0,0,0,0|1,0,1]=4 180 B7R0.2 COC(=O)C[C@H](C)O 13965 [1,1,0,0,0,0|1,0,1]=4 181 B7R0.2 COC(=O)\C=C(/C)N 15699 [1,1,0,0,0,0|1,0,1]=4 182 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [1,1,0,0,0,0|1,0,1]=4 183 B7R0.2 NC[C@H](O)CC(=O)O 5722 [1,1,0,0,0,0|1,0,1]=4 184 B7R0.2 N[C@H](CO)CC(=O)O 30050 [1,1,0,0,0,0|1,0,1]=4 185 B7R0.2 N[C@H](CO)CC(=O)O 30146 [1,1,0,0,0,0|1,0,1]=4 186 B7R0.9 CC(=O)CC(C)(C)N 19406 [1,1,0,0,0,0|1,0,1]=4 187 B7R0.9 CC(C)(C)CC(=O)Cl 2093 [1,1,0,0,0,0|1,0,1]=4 188 B7R0.9 CC(C)(O)CC(=O)O 6288 [1,1,0,0,0,0|0,0,1]=3 189 B7R0.5 CCCC(C)C(=O)O 2465 [1,1,0,0,0,0|1,0,1]=4 190 B7R0.5 CCC[C@H](C)C(=O)O 5642 [1,1,0,0,0,0|1,0,1]=4 191 B7R0.5 CCC[C@H](N)C(=O)O 5727 [1,1,0,0,0,0|1,0,1]=4 192 B7R0.5 CCOC(=O)[C@@H](C)O 15558 [1,1,0,0,0,0|1,0,1]=4 193 B7R0.5 CCOC(=O)[C@H](C)O 26157 [1,1,0,0,0,0|1,0,1]=4 194 B7R0.5 CCOC(=S)C(N)=O 24587 [1,1,0,0,0,0|1,1,0]=4 195 B7R0.5 NC(CCO)C(=O)O 13833 [1,1,0,0,0,0|1,0,1]=4 196 B7R0.5 NC(CCS)C(=O)O 19432 [1,1,0,0,0,0|1,0,1]=4 197 B7R0.5 NCCC(N)C(=O)O 13824 [1,1,0,0,0,0|1,0,1]=4 198 B7R0.5 NCCC(N)C(=O)O 14752 [1,1,0,0,0,0|1,0,1]=4 199 B7R0.5 NCCC(O)C(=O)O 23215 [1,1,0,0,0,0|0,0,2]=4 200 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [1,1,0,0,0,0|1,0,1]=4 201 B7R0.5 NCC[C@H](N)C(=O)O 35110 [1,1,0,0,0,0|1,0,1]=4 202 B7R0.5 NCC[C@H](O)C(=O)O 5719 [1,1,0,0,0,0|0,0,2]=4 203 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [1,1,0,0,0,0|1,0,1]=4 204 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [1,1,0,0,0,0|1,0,1]=4 205 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [1,1,0,0,0,0|1,0,1]=4 206 B7R0.5 N[C@H](CCO)C(=O)O 13826 [1,1,0,0,0,0|1,0,1]=4 207 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [1,1,0,0,0,0|0,0,2]=4 208 B7R0.10 C=C(CBr)C(=O)OC 17371 [1,1,0,0,0,0|2,0,0]=4 209 B7R0.10 C=C(CCl)C(=O)OC 17372 [1,1,0,0,0,0|2,0,0]=4 210 B7R0.10 C=C(CO)C(=O)OC 17373 [1,1,0,0,0,0|2,0,0]=4 211 B7R0.10 CCC(Br)C(=O)OC 20191 [1,1,0,0,0,0|1,0,1]=4 212 B7R0.10 CC[C@@H](N)C(=O)OC 31750 [1,1,0,0,0,0|1,0,1]=4 213 B7R0.13 CCC(C)(N)C(=O)O 30150 [1,1,0,0,0,0|1,0,1]=4 214 B7R0.13 CCC(F)(F)C(=O)O 15470 [1,1,0,0,0,0|1,0,1]=4 215 B7R0.13 CC[C@@](C)(N)C(=O)O 30164 [1,1,0,0,0,0|1,0,1]=4 216 B7R0.13 CC[C@](C)(N)C(=O)O 29949 [1,1,0,0,0,0|1,0,1]=4 217 B7R0.13 CC[C@](C)(N)C(=O)O 35837 [1,1,0,0,0,0|1,0,1]=4 218 B7R0.14 CC(C)(C)\C(Br)=C\Br 31790 [1,1,0,0,0,0|2,0,0]=4 219 B7R0.14 COC(=O)C(C)(C)F 28958 [1,1,0,0,0,0|2,0,0]=4 220 B7R0.14 COC(=O)C(C)(C)N 16472 [1,1,0,0,0,0|2,0,0]=4 221 B7R0.14 COC(=O)C(C)(C)O 18589 [1,1,0,0,0,0|2,0,0]=4 222 B7R0.15 CC[C@H](CO)C(=O)O 14232 [1,1,0,0,0,0|0,0,2]=4 223 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O 30136 [0,1,0,0,0,1|1,0,1]=4 224 B9R0.23 CCN(C)C(=O)CC(N)=O 11225 [0,1,0,0,0,1|2,0,0]=4 225 B9R0.23 CC[C@H](C)[C@H](N)CC(=O)O 30096 [0,1,0,0,0,1|1,0,1]=4 226 B9R0.23 COC(=O)[C@@H](N)CC(C)C 10892 [0,1,0,0,0,1|1,0,1]=4 227 B9R0.23 COC(=O)[C@H](N)CC(C)C 10893 [0,1,0,0,0,1|1,0,1]=4 228 B9R0.42 COC(=O)CC(=O)C(=O)O 33557 [0,1,0,0,0,1|1,0,1]=4 229 B9R0.57 C=C(F)C(=O)OC(C)(C)C 35332 [0,1,0,0,0,1|2,0,0]=4 230 B9R0.57 CC(C)(C)CC(N)C(=O)O 30143 [0,1,0,0,0,1|1,0,1]=4 231 B9R0.57 CC(C)(C)C[C@H](N)C(=O)O 30263 [0,1,0,0,0,1|1,0,1]=4 232 B9R0.57 C[C@@H](O)C(=O)OC(C)(C)C 35425 [0,1,0,0,0,1|1,0,1]=4 233 B9R0.6 CCOC(=O)C(=O)C(C)C 18179 [0,2,0,0,0,0|0,0,0]=2 234 B9R0.6 CCOC(=O)[C@@H](N)C(C)C 14928 [0,2,0,0,0,0|1,0,1]=4 235 B9R0.6 CCOC(=O)[C@H](O)C(C)C 15559 [0,2,0,0,0,0|0,0,2]=4 236 B9R0.25 COC(=O)C(=O)C(F)(F)F 2012 [0,2,0,0,0,0|2,0,0]=4 237 B9R0.25 COC(=O)[C@@H](N)C(C)(C)C 11076 [0,2,0,0,0,0|1,0,1]=4 238 B9R0.27 CC[C@H](C)[C@H](N)C(=O)OC 10894 [0,2,0,0,0,0|1,0,1]=4 239 B9R0.54 CC(C)C(C(=O)O)C(=O)O 12588 [0,2,0,0,0,0|0,0,1]=3 240 B7R1.2 CC1=CC(=O)CC1 25608 [1,0,0,1,0,0|1,0,1]=4 241 B7R1.2 CC1COC(=O)C1 35360 [1,0,0,1,0,0|0,0,1]=3 242 B7R1.2 CC1COC(=O)O1 27468 [1,0,0,1,0,0|1,0,0]=3 243 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [1,0,0,1,0,0|2,0,0]=4 244 B7R1.2 C[C@@H]1COC(=O)O1 6059 [1,0,0,1,0,0|1,0,0]=3 245 B7R1.2 C[C@H]1COC(=O)O1 6716 [1,0,0,1,0,0|1,0,0]=3 246 B7R1.2 N[C@@H]1COC(=O)C1 14757 [1,0,0,1,0,0|1,0,1]=4 247 B7R1.2 N[C@H]1COC(=O)C1 14758 [1,0,0,1,0,0|1,0,1]=4 248 B7R1.2 O=C1C=C(O)CO1 21770 [1,0,0,1,0,0|1,0,1]=4 249 B7R1.2 O=C1CC(O)CO1 35886 [1,0,0,1,0,0|1,0,1]=4 250 B7R1.2 O=C1C[C@@H](O)CO1 6051 [1,0,0,1,0,0|1,0,1]=4 251 B7R1.2 O=C1C[C@H](O)CO1 6050 [1,0,0,1,0,0|1,0,1]=4 252 B7R1.20 O=C(O)CC1CC1 19703 [1,0,0,1,0,0|0,0,1]=3 253 B7R1.4 CC1CCNC1=O 18075 [1,0,0,1,0,0|2,0,0]=4 254 B7R1.4 CC1OCCC1=O 7120 [1,0,0,1,0,0|1,0,1]=4 255 B7R1.4 NC1CCOC1=O 6982 [1,0,0,1,0,0|1,0,1]=4 256 B7R1.4 N[C@@H]1CCOC1=O 14743 [1,0,0,1,0,0|1,0,1]=4 257 B7R1.4 N[C@@H]1CONC1=O 5763 [1,0,0,1,0,0|2,0,0]=4 258 B7R1.4 N[C@H]1CCOC1=O 13830 [1,0,0,1,0,0|1,0,1]=4 259 B7R1.4 O=C1OCCC1Br 10714 [1,0,0,1,0,0|1,0,1]=4 260 B7R1.18 O=C(O)C1CCC1 14139 [1,0,0,1,0,0|1,0,1]=4 261 B7R1.18 O=C(O)C1CCN1 19101 [1,0,0,1,0,0|1,0,1]=4 262 B7R1.18 O=C(O)C1CCN1 24713 [1,0,0,1,0,0|1,0,1]=4 263 B7R1.18 O=C(O)C1CCO1 18479 [1,0,0,1,0,0|0,0,2]=4 264 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [1,0,0,1,0,0|1,0,1]=4 265 B7R1.19 CC1(C(=O)O)CC1 16037 [1,0,0,1,0,0|1,0,1]=4 266 B7R1.19 NC1(C(=O)O)CC1 11063 [1,0,0,1,0,0|1,0,1]=4 267 B7R1.19 NC1(C(=O)O)CC1 13872 [1,0,0,1,0,0|1,0,1]=4 268 B7R1.19 NC1(C(=O)O)CC1 13873 [1,0,0,1,0,0|1,0,1]=4 269 B7R1.19 O=C(O)C1(O)CC1 12465 [1,0,0,1,0,0|0,0,2]=4 270 B7R1.22 COC(=O)C1CC1 11835 [1,0,0,1,0,0|2,0,0]=4 271 B7R1.22 O=C(CBr)C1CC1 21100 [1,0,0,1,0,0|1,0,1]=4 272 B9R1.35 CC(C)C1=NOC(N)=C1 15480 [0,0,0,1,0,1|2,0,0]=4 273 B9R1.35 CC(C)[C@@H]1COC(=O)N1 8176 [0,0,0,1,0,1|1,0,1]=4 274 B9R1.35 CC(C)[C@H]1COC(=O)N1 2450 [0,0,0,1,0,1|1,0,1]=4 275 B9R1.38 CC1(C)OC(=O)NC1=O 8629 [0,0,0,1,0,1|0,0,0]=2 276 B9R1.69 NC1CCC(=O)NC1=O 19170 [0,0,0,1,0,1|2,0,0]=4 277 B9R1.69 NC1CCC(=O)NC1=O 35912 [0,0,0,1,0,1|2,0,0]=4 278 B9R1.112 N[C@@H](CC1CC1)C(=O)O 17439 [0,0,0,1,0,1|1,0,1]=4 279 B9R1.112 N[C@H](CC1CC1)C(=O)O 29893 [0,0,0,1,0,1|1,0,1]=4 280 B9R1.137 CC(=O)CC(=O)C1CC1 21009 [0,0,0,1,0,1|1,0,0]=3 281 B9R1.37 CC1=C(O)C(=O)C(C)O1 6962 [0,1,0,1,0,0|2,0,0]=4 282 B9R1.101 COC(=O)C(N)C1CC1 14421 [0,1,0,1,0,0|1,0,1]=4 283 B9R1.138 CC1(C)COC(=O)C1=O 36010 [0,1,0,1,0,0|0,0,0]=2 284 B9R1.138 CC1(C)COC(=O)[C@@H]1O 35059 [0,1,0,1,0,0|0,0,2]=4 285 B9R1.138 CC1(C)COC(=O)[C@H]1O 15870 [0,1,0,1,0,0|0,0,2]=4 286 B7R0.6 CC(C)CCC(=O)Cl 20015 [1,0,0,0,0,1|1,0,1]=4 287 B7R0.6 C[S+](C)CCC(=O)O 35248 [1,0,0,0,0,1|1,0,1]=4 288 B9R0.7 CC(C)CC[C@@H](N)C(=O)O 29929 [0,0,0,0,0,2|1,0,1]=4 289 B9R0.7 CC(C)CC[C@H](N)C(=O)O 29928 [0,0,0,0,0,2|1,0,1]=4 290 B9R0.7 CC(Cl)C(=O)NCC(=O)O 14384 [0,0,0,0,0,2|1,0,0]=3 291 B9R0.7 CC(S)C(=O)NCC(=O)O 15029 [0,0,0,0,0,2|1,0,0]=3 292 B9R0.53 CC(C)C[C@H](N)CC(=O)O 25245 [0,0,0,0,0,2|1,0,1]=4 293 B9R0.53 CC(C)C[C@H](N)CC(=O)O 30107 [0,0,0,0,0,2|1,0,1]=4