0 B6R0.2 CC(=O)NC(=N)N 3986 [0,0,0,0,0,0|4,0,0]=4 1 B6R0.2 CC(=O)\C=C(/C)N 12810 [0,0,0,0,0,0|2,0,0]=2 2 B6R0.2 CC(C)=CC(=O)Cl 35639 [0,0,0,0,0,0|1,0,0]=1 3 B6R0.2 CC(C)=CC(=O)O 21295 [0,0,0,0,0,0|0,0,0]=0 4 B6R0.2 CC(C)CB(O)O 7976 [0,0,0,0,0,0|1,0,3]=4 5 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [0,0,0,0,0,0|2,0,2]=4 6 B6R0.2 CC(Cl)OC(=O)Cl 17418 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.2 CC(O)CC(=O)O 13860 [0,0,0,0,0,0|1,0,2]=3 8 B6R0.2 CN(C)CC(=O)O 21520 [0,0,0,0,0,0|1,0,1]=2 9 B6R0.2 C[C@@H](N)CC(=O)O 30087 [0,0,0,0,0,0|1,0,2]=3 10 B6R0.2 C[C@H](N)CC(=O)O 13856 [0,0,0,0,0,0|1,0,2]=3 11 B6R0.2 O=C(O)CC(=O)O 35063 [0,0,0,0,0,0|2,0,1]=3 12 B6R0.2 O=C(O)C[N+](=O)[O-] 17232 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.1 CC#CC(=O)O 16226 [1,0,0,0,0,0|0,0,2]=3 14 B5R0.1 CC(=O)NCO 11062 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.1 CC(=O)\C=N\O 13359 [1,0,0,0,0,0|2,0,0]=3 16 B5R0.1 CC(=O)\C=N\O 31878 [1,0,0,0,0,0|2,0,0]=3 17 B5R0.1 CC(C)=CC=O 3075 [1,0,0,0,0,0|0,0,0]=1 18 B5R0.1 CC(C)=CCBr 35170 [1,0,0,0,0,0|1,0,1]=3 19 B5R0.1 CCCC(=O)Cl 13241 [1,0,0,0,0,0|1,0,2]=4 20 B5R0.1 CN(C)CC=O 26115 [1,0,0,0,0,0|1,0,1]=3 21 B5R0.1 CNCC(=O)O 10995 [1,0,0,0,0,0|1,0,1]=3 22 B5R0.1 C\C=C\B(O)O 6022 [1,0,0,0,0,0|1,0,1]=3 23 B5R0.1 N#CCC(=O)O 20139 [1,0,0,0,0,0|1,0,2]=4 24 B5R0.1 NCCC(=O)O 10996 [1,0,0,0,0,0|1,0,2]=4 25 B5R0.1 O=C(O)CCCl 13689 [1,0,0,0,0,0|1,0,2]=4 26 B5R0.1 O=C(O)CCO 12598 [1,0,0,0,0,0|1,0,2]=4 27 B5R0.1 O=C(O)CCS 36422 [1,0,0,0,0,0|1,0,2]=4 28 B5R0.1 O=C(O)\C=C\Cl 35750 [1,0,0,0,0,0|1,0,0]=2 29 B5R0.1 O=C(O)\C=C\I 11671 [1,0,0,0,0,0|1,0,0]=2 30 B7R0.2 C=CC(=O)NC(C)C 35024 [0,1,0,0,0,0|2,0,1]=4 31 B7R0.2 C=CC(C)CC(=O)O 21406 [0,1,0,0,0,0|0,0,3]=4 32 B7R0.2 CC(C)NC(=O)CBr 17628 [0,1,0,0,0,0|2,0,1]=4 33 B7R0.2 CCC(=O)CC(C)=O 24813 [0,1,0,0,0,0|2,0,1]=4 34 B7R0.2 CCC(C)CC(=O)O 11272 [0,1,0,0,0,0|0,0,2]=3 35 B7R0.2 CCC(N)CC(=O)O 13448 [0,1,0,0,0,0|1,0,2]=4 36 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,1,0,0,0,0|0,0,2]=3 37 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,1,0,0,0,0|0,0,2]=3 38 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,1,0,0,0,0|0,0,0]=1 39 B7R0.2 CN\C(C)=C\C(C)=O 12814 [0,1,0,0,0,0|1,0,0]=2 40 B7R0.2 COC(=O)C=C(C)C 35911 [0,1,0,0,0,0|0,0,0]=1 41 B7R0.2 COC(=O)CC(C)=O 24182 [0,1,0,0,0,0|1,0,1]=3 42 B7R0.2 COC(=O)CC(N)=S 16742 [0,1,0,0,0,0|2,0,1]=4 43 B7R0.2 COC(=O)C[C@@H](C)O 13967 [0,1,0,0,0,0|1,0,2]=4 44 B7R0.2 COC(=O)C[C@H](C)O 13965 [0,1,0,0,0,0|1,0,2]=4 45 B7R0.2 COC(=O)NC(N)=O 12458 [0,1,0,0,0,0|3,0,0]=4 46 B7R0.2 COC(=O)\C=C(/C)N 15699 [0,1,0,0,0,0|1,0,0]=2 47 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [0,1,0,0,0,0|1,0,2]=4 48 B7R0.2 NC[C@H](O)CC(=O)O 5722 [0,1,0,0,0,0|1,0,2]=4 49 B7R0.2 N[C@H](CO)CC(=O)O 30050 [0,1,0,0,0,0|1,0,2]=4 50 B7R0.2 N[C@H](CO)CC(=O)O 30146 [0,1,0,0,0,0|1,0,2]=4 51 B7R0.9 CC(=O)CC(C)(C)N 19406 [0,1,0,0,0,0|1,0,2]=4 52 B7R0.9 CC(C)(C)CC(=O)Cl 2093 [0,1,0,0,0,0|1,0,2]=4 53 B7R0.9 CC(C)(O)CC(=O)O 6288 [0,1,0,0,0,0|0,0,2]=3 54 B7R0.9 CS(=O)(=O)CC(=O)O 20136 [0,1,0,0,0,0|2,0,1]=4 55 B7R0.16 CC(=O)C(=O)C(C)Br 32080 [0,1,0,0,0,0|2,0,1]=4 56 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,1,0,0,0,0|0,0,2]=3 57 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,1,0,0,0,0|0,0,2]=3 58 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,1,0,0,0,0|0,0,2]=3 59 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,1,0,0,0,0|0,0,2]=3 60 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [0,1,0,0,0,0|1,0,2]=4 61 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,1,0,0,0,0|0,0,2]=3 62 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,1,0,0,0,0|1,0,2]=4 63 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,1,0,0,0,0|1,0,2]=4 64 B7R0.16 CN(C)C(=O)C(=O)O 12917 [0,1,0,0,0,0|1,0,0]=2 65 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,1,0,0,0,0|1,0,2]=4 66 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,1,0,0,0,0|1,0,2]=4 67 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,1,0,0,0,0|1,0,2]=4 68 B7R0.16 O=C(O)C(=O)C(Br)Br 44866 [0,1,0,0,0,0|2,0,1]=4 69 B7R0.16 O=C(O)C(O)C(=O)O 2066 [0,1,0,0,0,0|2,0,1]=4 70 B7R1.2 BrC1=COC(Br)=C1 15732 [0,0,0,1,0,0|2,0,1]=4 71 B7R1.2 CC1=CC(=O)CC1 25608 [0,0,0,1,0,0|1,0,0]=2 72 B7R1.2 CC1=CC(Br)=CS1 5261 [0,0,0,1,0,0|3,0,0]=4 73 B7R1.2 CC1=CC(Br)=NN1 23660 [0,0,0,1,0,0|3,0,0]=4 74 B7R1.2 CC1=CC(Br)=NO1 22265 [0,0,0,1,0,0|3,0,0]=4 75 B7R1.2 CC1=CC(C)=NN1 13256 [0,0,0,1,0,0|3,0,0]=4 76 B7R1.2 CC1=CC(C)=NO1 8641 [0,0,0,1,0,0|2,0,0]=3 77 B7R1.2 CC1=CC(N)=NN1 9406 [0,0,0,1,0,0|3,0,0]=4 78 B7R1.2 CC1=CC(N)=NO1 8646 [0,0,0,1,0,0|3,0,0]=4 79 B7R1.2 CC1=CC(O)=NO1 8647 [0,0,0,1,0,0|2,0,0]=3 80 B7R1.2 CC1=CC=C(O)O1 22254 [0,0,0,1,0,0|2,0,1]=4 81 B7R1.2 CC1=CCC(=O)O1 16859 [0,0,0,1,0,0|2,0,1]=4 82 B7R1.2 CC1=CNC(C)=C1 24003 [0,0,0,1,0,0|2,0,1]=4 83 B7R1.2 CC1=COC(C)=N1 8635 [0,0,0,1,0,0|2,0,1]=4 84 B7R1.2 CC1=COC(O)=C1 22255 [0,0,0,1,0,0|0,0,2]=3 85 B7R1.2 CC1=NOC(=O)N1 22560 [0,0,0,1,0,0|2,0,0]=3 86 B7R1.2 CC1=NOC(Br)=C1 22269 [0,0,0,1,0,0|2,0,0]=3 87 B7R1.2 CC1=NSC(Br)=C1 22268 [0,0,0,1,0,0|2,1,0]=4 88 B7R1.2 CC1=NSC(N)=C1 9737 [0,0,0,1,0,0|2,1,0]=4 89 B7R1.2 CC1COC(=O)C1 35360 [0,0,0,1,0,0|0,0,2]=3 90 B7R1.2 CC1COC(=O)O1 27468 [0,0,0,1,0,0|1,0,1]=3 91 B7R1.2 CN1CCC(=O)C1 20342 [0,0,0,1,0,0|2,0,1]=4 92 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,0,0,1,0,0|2,0,1]=4 93 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,0,0,1,0,0|1,0,1]=3 94 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,0,0,1,0,0|1,0,1]=3 95 B7R1.2 NC1=NNC(O)=C1 11239 [0,0,0,1,0,0|3,0,0]=4 96 B7R1.2 NC1=NNC(O)=C1 16906 [0,0,0,1,0,0|3,0,0]=4 97 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,0,0,1,0,0|1,0,2]=4 98 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,0,0,1,0,0|1,0,2]=4 99 B7R1.2 O=C1C=C(O)CO1 21770 [0,0,0,1,0,0|1,0,0]=2 100 B7R1.2 O=C1CC(O)CO1 35886 [0,0,0,1,0,0|1,0,2]=4 101 B7R1.2 O=C1CCC(=O)N1 13765 [0,0,0,1,0,0|3,0,0]=4 102 B7R1.2 O=C1CCC(=O)O1 21337 [0,0,0,1,0,0|3,0,0]=4 103 B7R1.2 O=C1CSC(=O)N1 17487 [0,0,0,1,0,0|2,1,0]=4 104 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,0,0,1,0,0|1,0,2]=4 105 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,0,0,1,0,0|1,0,2]=4 106 B7R1.20 O=C(O)CC1CC1 19703 [0,0,0,1,0,0|0,0,2]=3 107 B5R0.5 C=C(C)B(O)O 29476 [0,0,0,0,1,0|1,0,2]=4 108 B5R0.5 C=C(C)C(=C)C 36156 [0,0,0,0,1,0|2,0,1]=4 109 B5R0.5 C=C(C)C(=O)Cl 45061 [0,0,0,0,1,0|1,0,1]=3 110 B5R0.5 C=C(C)C(=O)[O-] 13118 [0,0,0,0,1,0|0,0,2]=3 111 B5R0.5 C=C(C)C(=O)[O-] 13119 [0,0,0,0,1,0|0,0,2]=3 112 B5R0.5 C=C(C)C(=O)[O-] 21062 [0,0,0,0,1,0|0,0,2]=3 113 B5R0.5 C=C(C)C(=O)[O-] 21065 [0,0,0,0,1,0|0,0,2]=3 114 B5R0.5 CC(=O)C(=O)O 18177 [0,0,0,0,1,0|1,0,0]=2 115 B5R0.5 CC(=O)C(C)Br 12679 [0,0,0,0,1,0|2,0,1]=4 116 B5R0.5 CC(Br)C(=O)Cl 35707 [0,0,0,0,1,0|2,0,1]=4 117 B5R0.5 CC(C)B(O)O 7987 [0,0,0,0,1,0|1,0,2]=4 118 B5R0.5 CC(C)C(=O)Cl 18648 [0,0,0,0,1,0|1,0,1]=3 119 B5R0.5 CC(C)C(C)O 32297 [0,0,0,0,1,0|1,0,2]=4 120 B5R0.5 CC(C)C(N)=O 21345 [0,0,0,0,1,0|1,0,1]=3 121 B5R0.5 CC(Cl)C(=O)O 5746 [0,0,0,0,1,0|1,0,1]=3 122 B5R0.5 CC(F)C(=O)O 13698 [0,0,0,0,1,0|1,0,1]=3 123 B5R0.5 CC(N)C(=O)O 11009 [0,0,0,0,1,0|1,0,1]=3 124 B5R0.5 CC(O)C(=O)O 30331 [0,0,0,0,1,0|1,0,1]=3 125 B5R0.5 CC(O)C(=O)[O-] 20459 [0,0,0,0,1,0|1,0,2]=4 126 B5R0.5 CN(C)C(=N)N 19198 [0,0,0,0,1,0|3,0,0]=4 127 B5R0.5 CN(C)C(=O)Cl 29326 [0,0,0,0,1,0|2,0,0]=3 128 B5R0.5 CN(C)C(=S)Cl 35206 [0,0,0,0,1,0|2,1,0]=4 129 B5R0.5 C[C@@H](Br)C(=O)O 26125 [0,0,0,0,1,0|1,0,1]=3 130 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [0,0,0,0,1,0|1,0,1]=3 131 B5R0.5 C[C@@H](N)C(=O)O 11002 [0,0,0,0,1,0|1,0,1]=3 132 B5R0.5 C[C@@H](N)C(N)=O 12667 [0,0,0,0,1,0|2,0,1]=4 133 B5R0.5 C[C@@H](O)C(=O)O 16738 [0,0,0,0,1,0|1,0,1]=3 134 B5R0.5 C[C@H](Br)C(=O)O 8278 [0,0,0,0,1,0|1,0,1]=3 135 B5R0.5 C[C@H](N)C(=O)O 12862 [0,0,0,0,1,0|1,0,1]=3 136 B5R0.5 C[C@H](N)C(N)=O 5715 [0,0,0,0,1,0|2,0,1]=4 137 B5R0.5 C[C@H](O)C(=O)O 26021 [0,0,0,0,1,0|1,0,1]=3 138 B5R0.5 C[N+](C)=C(Cl)Cl 32209 [0,0,0,0,1,0|3,0,0]=4 139 B5R0.5 NC(=O)C(N)=O 17273 [0,0,0,0,1,0|3,0,0]=4 140 B5R0.5 O=C(O)C(=O)O 17416 [0,0,0,0,1,0|2,0,0]=3 141 B5R0.5 O=C(O)C(=O)O 22393 [0,0,0,0,1,0|2,0,0]=3 142 B5R0.5 O=C(O)C(F)F 12637 [0,0,0,0,1,0|2,0,1]=4 143 B5R0.5 [*]C(=O)[C@H](C)N 24898 [0,0,0,0,1,0|2,0,1]=4 144 B7R0.6 C=C(C)CCC(C)=O 25282 [0,0,0,0,0,1|1,0,2]=4 145 B7R0.6 CC(=O)CCC(=O)O 11206 [0,0,0,0,0,1|1,0,1]=3 146 B7R0.6 CC(=O)CNC(C)=O 16497 [0,0,0,0,0,1|2,0,1]=4 147 B7R0.6 CC(=O)NCC(=O)O 8849 [0,0,0,0,0,1|1,0,1]=3 148 B7R0.6 CC(=O)NNC(C)=O 23969 [0,0,0,0,0,1|3,0,0]=4 149 B7R0.6 CC(=O)OCC(=O)Cl 20920 [0,0,0,0,0,1|2,0,1]=4 150 B7R0.6 CC(C)CCC(=O)Cl 20015 [0,0,0,0,0,1|1,0,2]=4 151 B7R0.6 CN(C)\C=C\[N+](=O)[O-] 14517 [0,0,0,0,0,1|2,0,1]=4 152 B7R0.6 C[S+](C)CCC(=O)O 35248 [0,0,0,0,0,1|1,0,1]=3 153 B7R0.6 O=C(Cl)\C=C\C(=O)Cl 1930 [0,0,0,0,0,1|3,0,0]=4 154 B7R0.6 O=C(O)C#CC(=O)O 13735 [0,0,0,0,0,1|2,0,1]=4 155 B7R0.6 O=C(O)\C=C\C(=O)O 21784 [0,0,0,0,0,1|2,0,0]=3 156 B4R0.1 C#CC(=O)O 23201 [2,0,0,0,0,0|0,0,2]=4 157 B4R0.1 C=CC(=O)O 21090 [2,0,0,0,0,0|0,0,0]=2 158 B4R0.1 C=CC(N)=O 14147 [2,0,0,0,0,0|1,0,0]=3 159 B4R0.1 C=C[N+](=O)[O-] 14436 [2,0,0,0,0,0|1,0,1]=4 160 B4R0.1 CC(C)=CBr 29713 [2,0,0,0,0,0|1,0,0]=3 161 B4R0.1 CC=C(C)C 2026 [2,0,0,0,0,0|0,0,1]=3 162 B4R0.1 CCC([NH-])=O 10938 [2,0,0,0,0,0|1,0,1]=4 163 B4R0.1 CN(C)C=O 23341 [2,0,0,0,0,0|1,0,0]=3 164 B4R0.1 C\C(N)=N\O 31948 [2,0,0,0,0,0|2,0,0]=4 165 B4R0.1 C\C=C(/C)Br 29073 [2,0,0,0,0,0|1,0,1]=4 166 B4R0.1 NCC(=O)O 18924 [2,0,0,0,0,0|1,0,1]=4 167 B4R0.1 O=C(O)CBr 13144 [2,0,0,0,0,0|1,0,1]=4 168 B4R0.1 O=CC(=O)O 19965 [2,0,0,0,0,0|1,0,0]=3 169 B4R0.2 C\C=C\CC 19602 [2,0,0,0,0,0|1,0,1]=4 170 B4R0.2 C\C=C\CO 21075 [2,0,0,0,0,0|0,0,1]=3 171 B6R0.1 CC#CC(=O)OC 12783 [1,1,0,0,0,0|0,0,2]=4 172 B6R0.1 CCOC(=O)NO 12451 [1,1,0,0,0,0|1,0,1]=4 173 B6R0.1 CC\C=C(/C)C=O 36081 [1,1,0,0,0,0|1,0,1]=4 174 B6R0.1 CNCC(=O)OC 10901 [1,1,0,0,0,0|1,0,1]=4 175 B6R0.1 COC(=O)NC=O 23790 [1,1,0,0,0,0|2,0,0]=4 176 B6R0.1 COC(=O)\C=C\F 12658 [1,1,0,0,0,0|1,0,0]=3 177 B6R0.1 COC(=O)\C=C\I 11669 [1,1,0,0,0,0|1,0,0]=3 178 B6R0.3 C=CC(N)C(=O)O 21785 [1,1,0,0,0,0|0,0,2]=4 179 B6R0.3 C=C[C@@H](N)C(=O)O 21787 [1,1,0,0,0,0|0,0,2]=4 180 B6R0.3 C=C[C@H](N)C(=O)O 21786 [1,1,0,0,0,0|0,0,2]=4 181 B6R0.3 C=C[C@H](N)C(=O)O 29432 [1,1,0,0,0,0|0,0,2]=4 182 B6R0.3 CCC(=O)C(=O)O 24837 [1,1,0,0,0,0|0,0,1]=3 183 B6R0.3 CCC(=O)C(=O)[O-] 17406 [1,1,0,0,0,0|0,0,2]=4 184 B6R0.3 CCC(Br)C(=O)O 14564 [1,1,0,0,0,0|0,0,2]=4 185 B6R0.3 CCC(N)C(=O)O 27168 [1,1,0,0,0,0|0,0,2]=4 186 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [1,1,0,0,0,0|0,0,2]=4 187 B6R0.3 CC[C@@H](C)C(=O)O 32186 [1,1,0,0,0,0|0,0,2]=4 188 B6R0.3 CC[C@@H](N)C(=O)O 13431 [1,1,0,0,0,0|0,0,2]=4 189 B6R0.3 CC[C@@H](N)C(=O)O 15607 [1,1,0,0,0,0|0,0,2]=4 190 B6R0.3 CC[C@H](Br)C(=O)O 8279 [1,1,0,0,0,0|0,0,2]=4 191 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|0,0,2]=4 192 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|0,0,2]=4 193 B6R0.3 CC[C@H](N)C(=O)O 16473 [1,1,0,0,0,0|0,0,2]=4 194 B6R0.3 CC[C@H](N)C(=O)O 16477 [1,1,0,0,0,0|0,0,2]=4 195 B6R0.3 CC[C@H](O)C(=O)O 8265 [1,1,0,0,0,0|0,0,2]=4 196 B6R0.3 CN[C@@H](C)C(=O)O 24906 [1,1,0,0,0,0|1,0,1]=4 197 B6R0.3 COC(=O)C(C)=O 35415 [1,1,0,0,0,0|2,0,0]=4 198 B6R0.3 C\C=C(/C)B(O)O 34641 [1,1,0,0,0,0|1,0,1]=4 199 B6R0.3 C\C=C(/C)C(=O)O 30426 [1,1,0,0,0,0|0,0,0]=2 200 B6R0.4 C=CCCC(=O)O 20009 [1,1,0,0,0,0|0,0,2]=4 201 B6R0.4 CCNCC(=O)O 23122 [1,1,0,0,0,0|0,0,2]=4 202 B6R0.4 CC\C=C\C(C)=O 32068 [1,1,0,0,0,0|1,0,0]=3 203 B6R0.4 CN(C)\C=C\C#N 30450 [1,1,0,0,0,0|2,0,0]=4 204 B6R0.4 CO\C=C\C(C)=O 28206 [1,1,0,0,0,0|1,0,0]=3 205 B6R0.4 O=C(O)CCCBr 3754 [1,1,0,0,0,0|0,0,2]=4 206 B6R0.4 O=C(O)CCCS 36247 [1,1,0,0,0,0|0,0,2]=4 207 B6R0.5 CC(C)(C)CC=O 3076 [1,1,0,0,0,0|0,0,2]=4 208 B6R0.5 C\C=C\P(=O)(O)O 36014 [1,1,0,0,0,0|1,0,0]=3 209 B6R0.5 C\C=C\P(=O)(O)O 36015 [1,1,0,0,0,0|1,0,0]=3 210 B6R0.7 CC(=O)C(C)(C)O 20018 [0,1,0,0,1,0|1,0,1]=4 211 B6R0.7 CC(C)(Br)C(=O)Br 18672 [0,1,0,0,1,0|1,0,1]=4 212 B6R0.7 CC(C)(C)C(=O)O 16826 [0,1,0,0,1,0|0,0,1]=3 213 B6R0.7 CC(C)(C)C(=O)[O-] 31972 [0,1,0,0,1,0|0,0,2]=4 214 B6R0.7 CC(C)(C)C(O)=S 15276 [0,1,0,0,1,0|0,1,1]=4 215 B6R0.7 CC(C)(N)C(=O)O 16474 [0,1,0,0,1,0|0,0,1]=3 216 B6R0.7 CC(C)(N)C(N)=O 31964 [0,1,0,0,1,0|1,0,1]=4 217 B6R0.7 CC(F)(F)C(=O)O 35923 [0,1,0,0,1,0|1,0,1]=4 218 B8R0.9 NCC(=O)CCC(=O)O 29927 [0,1,0,0,0,1|1,0,1]=4 219 B8R0.9 NCC(=O)NCC(=O)O 14973 [0,1,0,0,0,1|1,0,1]=4 220 B8R0.23 CC(=O)N[C@@H](C)C(=O)O 12857 [0,1,0,0,0,1|1,0,1]=4 221 B8R0.23 CC(=O)N[C@H](C)C(=O)O 12867 [0,1,0,0,0,1|1,0,1]=4 222 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 27148 [0,1,0,0,0,1|1,0,1]=4 223 B8R0.23 CC(C)CC(N)C(=O)O 26534 [0,1,0,0,0,1|0,0,2]=4 224 B8R0.23 CC(C)CC(O)C(=O)O 22723 [0,1,0,0,0,1|0,0,2]=4 225 B8R0.23 CC(C)C[C@@H](N)C(=O)O 12374 [0,1,0,0,0,1|0,0,2]=4 226 B8R0.23 CC(C)C[C@H](F)C(=O)O 10708 [0,1,0,0,0,1|0,0,2]=4 227 B8R0.23 CC(C)C[C@H](N)C(=O)O 13183 [0,1,0,0,0,1|0,0,2]=4 228 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [0,1,0,0,0,1|0,0,2]=4 229 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30142 [0,1,0,0,0,1|0,0,2]=4 230 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30151 [0,1,0,0,0,1|0,0,2]=4 231 B8R0.23 CC(C)[C@H](N)CC(=O)O 23284 [0,1,0,0,0,1|0,0,2]=4 232 B8R0.23 CC(C)[C@H](N)CC(=O)O 30172 [0,1,0,0,0,1|0,0,2]=4 233 B8R0.29 CC(C)(C)NCC(=O)O 32009 [0,1,0,0,0,1|0,0,2]=4 234 B8R0.29 CC(C)(C)NCC(=O)O 32035 [0,1,0,0,0,1|0,0,2]=4 235 B8R0.2 CCC(C)C(N)C(=O)O 12389 [0,2,0,0,0,0|0,0,2]=4 236 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O 17263 [0,2,0,0,0,0|0,0,2]=4 237 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 15615 [0,2,0,0,0,0|0,0,2]=4 238 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 12311 [0,2,0,0,0,0|0,0,2]=4 239 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 21625 [0,2,0,0,0,0|0,0,2]=4 240 B8R0.2 COC(=O)C(N)C(C)=O 24594 [0,2,0,0,0,0|1,0,1]=4 241 B8R0.2 COC(=O)[C@@H](N)C(C)C 10897 [0,2,0,0,0,0|0,0,2]=4 242 B8R0.2 COC(=O)[C@H](N)C(C)C 10898 [0,2,0,0,0,0|0,0,2]=4 243 B8R0.2 CO[C@@H](C)[C@@H](N)C(=O)O 35398 [0,2,0,0,0,0|0,0,2]=4 244 B8R0.2 CO[C@@H](C)[C@H](N)C(=O)O 20963 [0,2,0,0,0,0|0,0,2]=4 245 B8R0.2 O=C\C(Br)=C(/Br)C(=O)O 13738 [0,2,0,0,0,0|1,0,1]=4 246 B8R0.5 CC(C)OC(=O)OCCl 28997 [0,2,0,0,0,0|1,0,1]=4 247 B8R0.5 CCN\C(C)=C\C(C)=O 12816 [0,2,0,0,0,0|1,0,0]=3 248 B8R0.5 CCOC(=O)CC(C)=O 14160 [0,2,0,0,0,0|1,0,1]=4 249 B8R0.5 CCOC(=O)\C=C(/C)N 12589 [0,2,0,0,0,0|1,0,0]=3 250 B8R0.5 CCOC(=O)\C=C(\C)N 12804 [0,2,0,0,0,0|1,0,0]=3 251 B8R0.16 CN\C(=C\[N+](=O)[O-])SC 14011 [0,2,0,0,0,0|1,0,1]=4 252 B8R0.16 CO\C(C=O)=C/N(C)C 22794 [0,2,0,0,0,0|1,0,0]=3 253 B8R0.16 CSC(=C[N+](=O)[O-])SC 16847 [0,2,0,0,0,0|1,0,1]=4 254 B8R0.19 CCC(=O)CC(=O)OC 18684 [0,2,0,0,0,0|1,0,1]=4 255 B8R0.19 COC(=O)CC(=O)CCl 11042 [0,2,0,0,0,0|1,0,1]=4 256 B8R0.19 COC(=O)OC(=O)OC 13758 [0,2,0,0,0,0|2,0,0]=4 257 B8R0.27 CC(C)(C)C(=O)C(=O)O 14270 [0,2,0,0,0,0|0,0,1]=3 258 B8R0.27 CC(C)(C)[C@@H](N)C(=O)O 15620 [0,2,0,0,0,0|0,0,2]=4 259 B8R0.27 CC(C)(C)[C@H](Br)C(=O)O 26243 [0,2,0,0,0,0|0,0,2]=4 260 B8R0.27 CC(C)(C)[C@H](N)C(=O)O 16885 [0,2,0,0,0,0|0,0,2]=4 261 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 25580 [0,2,0,0,0,0|0,0,2]=4 262 B8R0.27 CC(C)(S)C(N)C(=O)O 36041 [0,2,0,0,0,0|0,0,2]=4 263 B8R0.27 CC(C)(S)[C@H](N)C(=O)O 35218 [0,2,0,0,0,0|0,0,2]=4 264 B8R0.37 CC(C)[C@@](C)(N)C(=O)O 30171 [0,2,0,0,0,0|0,0,2]=4 265 B8R0.37 CC(C)[C@](C)(N)C(=O)O 30148 [0,2,0,0,0,0|0,0,2]=4 266 B6R1.2 BrC1=CC=CO1 6929 [1,0,0,1,0,0|1,0,1]=4 267 B6R1.2 BrC1=CC=NO1 14443 [1,0,0,1,0,0|2,0,0]=4 268 B6R1.2 BrC1=COC=C1 8830 [1,0,0,1,0,0|1,0,1]=4 269 B6R1.2 CC1=CC=CO1 11230 [1,0,0,1,0,0|1,0,1]=4 270 B6R1.2 CC1=CC=CS1 5204 [1,0,0,1,0,0|2,0,0]=4 271 B6R1.2 CC1=CC=NN1 10442 [1,0,0,1,0,0|2,0,0]=4 272 B6R1.2 CC1=CC=NO1 8634 [1,0,0,1,0,0|2,0,0]=4 273 B6R1.2 CC1=CC=NS1 45145 [1,0,0,1,0,0|2,0,0]=4 274 B6R1.2 CC1=CNC=C1 13921 [1,0,0,1,0,0|1,0,1]=4 275 B6R1.2 CC1=COC=C1 19993 [1,0,0,1,0,0|0,0,1]=3 276 B6R1.2 CC1=COC=N1 23604 [1,0,0,1,0,0|1,0,1]=4 277 B6R1.2 CC1=CON=C1 24245 [1,0,0,1,0,0|1,0,1]=4 278 B6R1.2 CC1=CSC=C1 5565 [1,0,0,1,0,0|0,1,1]=4 279 B6R1.2 CC1=NNC=C1 13253 [1,0,0,1,0,0|2,0,0]=4 280 B6R1.2 NC1=CC=NO1 24641 [1,0,0,1,0,0|2,0,0]=4 281 B6R1.2 NC1=NOC=C1 8627 [1,0,0,1,0,0|2,0,0]=4 282 B6R1.2 O=C1C=CCC1 9803 [1,0,0,1,0,0|1,0,0]=3 283 B6R1.2 O=C1C=CCN1 23871 [1,0,0,1,0,0|1,0,0]=3 284 B6R1.2 O=C1C=CNN1 23624 [1,0,0,1,0,0|2,0,0]=4 285 B6R1.2 O=C1C=CON1 27643 [1,0,0,1,0,0|2,0,0]=4 286 B6R1.2 O=C1C=CSN1 20292 [1,0,0,1,0,0|2,0,0]=4 287 B6R1.2 O=C1NCCO1 8624 [1,0,0,1,0,0|1,0,1]=4 288 B6R1.2 OC1=CC=NN1 23482 [1,0,0,1,0,0|2,0,0]=4 289 B6R1.11 O=C(O)C1CC1 10557 [1,0,0,1,0,0|0,0,2]=4 290 B8R1.3 CC1=CC=C(O)C=C1 23326 [0,0,0,1,0,1|1,0,1]=4 291 B8R1.3 CC1=CN=C(O)C=C1 14321 [0,0,0,1,0,1|1,0,1]=4 292 B8R1.3 CC1=CN=C(O)C=C1 27251 [0,0,0,1,0,1|1,0,1]=4 293 B8R1.3 CC1=NC=C(O)C=C1 6696 [0,0,0,1,0,1|1,0,1]=4 294 B8R1.3 CC1=NC=C(O)C=N1 21855 [0,0,0,1,0,1|2,0,0]=4 295 B8R1.3 CC1=NNC(=O)C=C1 28171 [0,0,0,1,0,1|2,0,0]=4 296 B8R1.23 C=C1CC(C(=O)O)C1 36024 [0,0,0,1,0,1|0,0,2]=4 297 B8R1.23 CC1CC(C(=O)O)C1 27314 [0,0,0,1,0,1|0,0,2]=4 298 B8R1.23 CN1CC(C(=O)O)C1 36075 [0,0,0,1,0,1|1,0,1]=4 299 B8R1.23 O=C1CC(C(=O)O)C1 14220 [0,0,0,1,0,1|1,0,1]=4 300 B8R1.51 CC1(C)CCC(=O)O1 25722 [0,0,0,1,0,1|0,0,2]=4 301 B8R1.51 CC1(C)OCC(=O)O1 21008 [0,0,0,1,0,1|0,0,2]=4 302 B8R1.1 CC1=CC(C=O)=CS1 34688 [0,1,0,1,0,0|2,0,0]=4 303 B8R1.1 CC1=CC(C=O)=NO1 11024 [0,1,0,1,0,0|2,0,0]=4 304 B8R1.1 CC1=CC(CCl)=NO1 8710 [0,1,0,1,0,0|2,0,0]=4 305 B8R1.1 CC1=CC(CO)=NO1 8686 [0,1,0,1,0,0|2,0,0]=4 306 B8R1.1 CC1=NNC(C=O)=C1 24109 [0,1,0,1,0,0|2,0,0]=4 307 B8R1.1 COC1=CC(=O)NC1 26246 [0,1,0,1,0,0|1,0,0]=3 308 B8R1.1 O=C1C[C@H](CF)CO1 29192 [0,1,0,1,0,0|0,0,2]=4 309 B8R1.1 O=C1N[C@@H](CI)CO1 19948 [0,1,0,1,0,0|1,0,1]=4 310 B8R1.1 O=C1N[C@H](CO)CO1 26420 [0,1,0,1,0,0|1,0,1]=4 311 B8R1.1 O=C1OCC(CO)O1 36276 [0,1,0,1,0,0|1,0,1]=4 312 B8R1.1 O=CC1=CC(Br)=CO1 3545 [0,1,0,1,0,0|1,0,1]=4 313 B8R1.4 CC1=CC(=O)NN=C1 11016 [0,1,0,1,0,0|1,0,1]=4 314 B8R1.4 CC1=CC(O)=NC=C1 1206 [0,1,0,1,0,0|1,0,1]=4 315 B8R1.4 CC1=CC(O)=NC=N1 11013 [0,1,0,1,0,0|1,0,1]=4 316 B8R1.4 CC1=CN=CC(O)=C1 6629 [0,1,0,1,0,0|1,0,1]=4 317 B8R1.4 CC1=NC=CC(O)=C1 17657 [0,1,0,1,0,0|1,0,1]=4 318 B8R1.4 NC1=CC(=O)CCC1 14449 [0,1,0,1,0,0|2,0,0]=4 319 B8R1.4 O=C1COCC(=O)C1 23922 [0,1,0,1,0,0|1,0,1]=4 320 B8R1.4 O=C1COCC(=O)O1 24329 [0,1,0,1,0,0|2,0,0]=4 321 B8R1.18 CC1=C(C)OC(=O)O1 2328 [0,1,0,1,0,0|1,0,0]=3 322 B8R1.18 CC1=C(C)OC(N)=N1 23942 [0,1,0,1,0,0|2,0,0]=4 323 B8R1.18 CC1=CC(=O)OC1=O 35240 [0,1,0,1,0,0|0,0,1]=3 324 B8R1.18 CC1=CC(C)=NN1C 20856 [0,1,0,1,0,0|2,0,0]=4 325 B8R1.18 CC1=NC(C)=C(C)O1 8636 [0,1,0,1,0,0|2,0,0]=4 326 B8R1.18 CC1=NN(C)C(O)=C1 8415 [0,1,0,1,0,0|2,0,0]=4 327 B8R1.18 O=C1CC(O)C(=O)N1 24503 [0,1,0,1,0,0|2,0,0]=4 328 B8R1.18 O=C1C[C@H](O)C(=O)N1 24502 [0,1,0,1,0,0|2,0,0]=4 329 B8R1.50 CC1=C(O)C(=O)CO1 7034 [0,1,0,1,0,0|2,0,0]=4 330 B8R1.50 CC1=NOC(C)=C1Br 8720 [0,1,0,1,0,0|2,0,0]=4 331 B8R1.50 CC1=NOC(C)=C1I 3546 [0,1,0,1,0,0|2,0,0]=4 332 B8R1.50 CC1=NOC(C)=C1N 8659 [0,1,0,1,0,0|2,0,0]=4 333 B8R1.50 CC1=NOC(N)=C1C 8660 [0,1,0,1,0,0|2,0,0]=4 334 B8R1.50 CC1=NOC(N)=C1Cl 20103 [0,1,0,1,0,0|2,0,0]=4 335 B8R1.50 NC1=C(O)COC1=O 35510 [0,1,0,1,0,0|1,0,0]=3 336 B8R1.54 CC(=O)C(=O)C1CC1 14769 [0,1,0,1,0,0|1,0,1]=4 337 B8R1.54 N[C@H](C(=O)O)C1CC1 17438 [0,1,0,1,0,0|0,0,2]=4 338 B8R0.28 CC(=O)CCC=C(C)C 35423 [0,0,0,0,0,2|1,0,0]=3 339 B8R0.28 CC(C)CCCC(=O)O 36049 [0,0,0,0,0,2|0,0,2]=4 340 B8R0.28 CN(C)CCCC(=O)O 35953 [0,0,0,0,0,2|1,0,1]=4 341 B8R0.28 O=C(O)\C=C\CC(=O)O 35121 [0,0,0,0,0,2|2,0,0]=4