0 B7R0.6 CC(=O)CCC(=O)O 11206 [0,0,0,0,0,0|1,0,3]=4 1 B7R0.6 CC(=O)NCC(=O)O 8849 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.6 CC(C)CCB(O)O 29488 [0,0,0,0,0,0|1,0,3]=4 3 B7R0.6 CC(C)CCC(=O)Cl 20015 [0,0,0,0,0,0|1,0,2]=3 4 B7R0.6 CC(C)CO[N+](=O)[O-] 28953 [0,0,0,0,0,0|2,0,2]=4 5 B7R0.6 CN(C)\C=C\[N+](=O)[O-] 14517 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.6 C[S+](C)CCC(=O)O 35248 [0,0,0,0,0,0|1,0,2]=3 7 B7R0.6 O=C(Cl)\C=C\C(=O)Cl 1930 [0,0,0,0,0,0|3,0,1]=4 8 B7R0.6 O=C(O)\C=C\C(=O)O 21784 [0,0,0,0,0,0|2,0,1]=3 9 B6R0.4 CCCCC(=O)Cl 21358 [1,0,0,0,0,0|1,0,2]=4 10 B6R0.4 CCCCC(=O)[O-] 27064 [1,0,0,0,0,0|0,0,3]=4 11 B6R0.4 CCNCC(=O)O 23122 [1,0,0,0,0,0|1,0,1]=3 12 B6R0.4 CC\C=C\C(C)=O 32068 [1,0,0,0,0,0|1,0,0]=2 13 B6R0.4 CN(C)\C=C\C#N 30450 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.4 CO\C=C\C(C)=O 28206 [1,0,0,0,0,0|2,0,0]=3 15 B6R0.4 O=C(O)CCCBr 3754 [1,0,0,0,0,0|1,0,2]=4 16 B6R0.4 O=C(O)CCCS 36247 [1,0,0,0,0,0|1,0,2]=4 17 B8R0.23 CC(C)CC(N)C(=O)O 26534 [0,1,0,0,0,0|0,0,2]=3 18 B8R0.23 CC(C)CC(O)C(=O)O 22723 [0,1,0,0,0,0|0,0,2]=3 19 B8R0.23 CC(C)C[C@@H](N)C(=O)O 12374 [0,1,0,0,0,0|0,0,2]=3 20 B8R0.23 CC(C)C[C@H](F)C(=O)O 10708 [0,1,0,0,0,0|0,0,2]=3 21 B8R0.23 CC(C)C[C@H](N)C(=O)O 13183 [0,1,0,0,0,0|0,0,2]=3 22 B8R0.23 CC(C)C[C@H](N)C(N)=O 13171 [0,1,0,0,0,0|1,0,2]=4 23 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [0,1,0,0,0,0|0,0,2]=3 24 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30142 [0,1,0,0,0,0|0,0,2]=3 25 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30151 [0,1,0,0,0,0|0,0,2]=3 26 B8R0.23 CC(C)[C@H](N)CC(=O)O 23284 [0,1,0,0,0,0|0,0,2]=3 27 B8R0.23 CC(C)[C@H](N)CC(=O)O 30172 [0,1,0,0,0,0|0,0,2]=3 28 B8R0.23 C[C@@H](O)[C@@H](N)CC(=O)O 24543 [0,1,0,0,0,0|1,0,2]=4 29 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 24541 [0,1,0,0,0,0|1,0,2]=4 30 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O 24542 [0,1,0,0,0,0|1,0,2]=4 31 B8R0.23 C[C@H](O)[C@H](N)CC(=O)O 24540 [0,1,0,0,0,0|1,0,2]=4 32 B8R0.29 CC(C)(C)NCC(=O)O 32009 [0,1,0,0,0,0|1,0,1]=3 33 B8R0.29 CC(C)(C)NCC(=O)O 32035 [0,1,0,0,0,0|1,0,1]=3 34 B8R0.29 CC(C)(C)\C=C\B(O)O 33550 [0,1,0,0,0,0|1,0,1]=3 35 B8R0.29 O=C(O)\C=C\C(F)(F)F 22644 [0,1,0,0,0,0|2,0,0]=3 36 B8R1.3 CC1=CC=C(O)C=C1 23326 [0,0,0,1,0,0|1,0,2]=4 37 B8R1.3 CC1=CN=C(O)C=C1 14321 [0,0,0,1,0,0|1,0,2]=4 38 B8R1.3 CC1=CN=C(O)C=C1 27251 [0,0,0,1,0,0|1,0,2]=4 39 B8R1.3 CC1=NC=C(O)C=C1 6696 [0,0,0,1,0,0|2,0,1]=4 40 B8R1.3 CC1=NNC(=O)C=C1 28171 [0,0,0,1,0,0|2,0,1]=4 41 B8R1.23 CC1CC(C(=O)O)C1 27314 [0,0,0,1,0,0|0,0,2]=3 42 B8R1.23 CN1CC(C(=O)O)C1 36075 [0,0,0,1,0,0|1,0,2]=4 43 B8R1.23 NC1CC(C(=O)O)C1 29386 [0,0,0,1,0,0|1,0,2]=4 44 B8R1.51 CC1(C)CCC(=O)N1 22248 [0,0,0,1,0,0|1,0,2]=4 45 B8R1.51 CC1(C)CCC(=O)O1 25722 [0,0,0,1,0,0|0,0,2]=3 46 B8R1.51 CC1(C)CNC(=O)C1 25550 [0,0,0,1,0,0|2,0,1]=4 47 B8R1.51 CC1(C)CNC(=O)N1 34122 [0,0,0,1,0,0|2,0,1]=4 48 B8R1.51 CC1(C)OCC(=O)O1 21008 [0,0,0,1,0,0|1,0,1]=3 49 B8R1.77 CC1(C)C[C@@H]1C(N)=O 6301 [0,0,0,1,0,0|1,0,2]=4 50 B6R0.2 CC(=O)\C=C(/C)N 12810 [0,0,0,0,1,0|2,0,1]=4 51 B6R0.2 CC(C)=CC(=O)Cl 35639 [0,0,0,0,1,0|1,0,1]=3 52 B6R0.2 CC(C)=CC(=O)O 21295 [0,0,0,0,1,0|0,0,1]=2 53 B6R0.2 CC(C)CB(O)O 7976 [0,0,0,0,1,0|1,0,2]=4 54 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [0,0,0,0,1,0|2,0,1]=4 55 B6R0.2 CC(Cl)OC(=O)Cl 17418 [0,0,0,0,1,0|3,0,0]=4 56 B6R0.2 CC(O)CC(=O)O 13860 [0,0,0,0,1,0|1,0,1]=3 57 B6R0.2 CN(C)CC(=O)O 21520 [0,0,0,0,1,0|1,0,1]=3 58 B6R0.2 C[C@@H](N)CC(=O)O 30087 [0,0,0,0,1,0|1,0,1]=3 59 B6R0.2 C[C@H](N)CC(=O)O 13856 [0,0,0,0,1,0|1,0,1]=3 60 B8R0.28 CC(=O)CCC=C(C)C 35423 [0,0,0,0,0,1|1,0,2]=4 61 B8R0.28 CC(C)CCCC(=O)O 36049 [0,0,0,0,0,1|0,0,2]=3 62 B8R0.28 CN(C)CCCC(=O)O 35953 [0,0,0,0,0,1|1,0,2]=4 63 B8R0.28 O=C(O)\C=C\CC(=O)O 35121 [0,0,0,0,0,1|2,0,1]=4 64 B5R0.1 CC#CC(=O)O 16226 [2,0,0,0,0,0|0,0,2]=4 65 B5R0.1 CC(C)=CC=O 3075 [2,0,0,0,0,0|0,0,1]=3 66 B5R0.1 CCCC(=O)Cl 13241 [2,0,0,0,0,0|1,0,1]=4 67 B5R0.1 CN(C)CC=O 26115 [2,0,0,0,0,0|1,0,1]=4 68 B5R0.1 CNCC(=O)O 10995 [2,0,0,0,0,0|1,0,1]=4 69 B5R0.1 C\C=C\B(O)O 6022 [2,0,0,0,0,0|1,0,1]=4 70 B5R0.1 NCCC(=O)O 10996 [2,0,0,0,0,0|1,0,1]=4 71 B5R0.1 O=C(O)CCCl 13689 [2,0,0,0,0,0|1,0,1]=4 72 B5R0.1 O=C(O)CCO 12598 [2,0,0,0,0,0|1,0,1]=4 73 B5R0.1 O=C(O)CCS 36422 [2,0,0,0,0,0|1,0,1]=4 74 B5R0.1 O=C(O)\C=C\Cl 35750 [2,0,0,0,0,0|1,0,0]=3 75 B5R0.1 O=C(O)\C=C\I 11671 [2,0,0,0,0,0|1,0,0]=3 76 B5R0.2 OC\C=C\CCl 29079 [2,0,0,0,0,0|1,0,1]=4 77 B5R0.2 OC\C=C\CO 13982 [2,0,0,0,0,0|1,0,1]=4 78 B5R0.2 O\C=C\CCO 35113 [2,0,0,0,0,0|1,0,1]=4 79 B7R0.2 C=CC(=O)NC(C)C 35024 [1,1,0,0,0,0|2,0,0]=4 80 B7R0.2 CCC(=O)CC(C)=O 24813 [1,1,0,0,0,0|1,0,1]=4 81 B7R0.2 CCC(C)CC(=O)O 11272 [1,1,0,0,0,0|0,0,2]=4 82 B7R0.2 CCC(N)CC(=O)O 13448 [1,1,0,0,0,0|0,0,2]=4 83 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [1,1,0,0,0,0|0,0,2]=4 84 B7R0.2 CC[C@H](C)CC(=O)O 11273 [1,1,0,0,0,0|0,0,2]=4 85 B7R0.2 CC\C(C)=C\C(=O)O 13986 [1,1,0,0,0,0|0,0,0]=2 86 B7R0.2 CN\C(C)=C\C(C)=O 12814 [1,1,0,0,0,0|2,0,0]=4 87 B7R0.3 COC(=O)\C=C\CBr 26000 [1,1,0,0,0,0|1,0,0]=3 88 B7R0.3 COC(=O)\C=C\CBr 26406 [1,1,0,0,0,0|1,0,0]=3 89 B7R0.3 CO\C=C\C(=O)OC 26434 [1,1,0,0,0,0|1,0,0]=3 90 B7R0.4 CC(=O)O\C=C\CBr 28187 [1,1,0,0,0,0|2,0,0]=4 91 B7R0.4 CCC\C=C\B(O)O 4013 [1,1,0,0,0,0|1,0,1]=4 92 B7R0.4 CCC\C=C\C(C)=O 18920 [1,1,0,0,0,0|1,0,0]=3 93 B7R0.4 CCO\C=C\C(=O)O 20958 [1,1,0,0,0,0|0,0,0]=2 94 B7R0.4 COC\C=C\B(O)O 26165 [1,1,0,0,0,0|1,0,1]=4 95 B7R0.4 C\C=C\C=C\C(=O)[O-] 26113 [1,1,0,0,0,0|0,0,2]=4 96 B7R0.4 NCCCCC(=O)O 18964 [1,1,0,0,0,0|0,0,2]=4 97 B7R0.4 NCCCCC(=O)O 31880 [1,1,0,0,0,0|0,0,2]=4 98 B7R0.4 O=C(O)CCCCBr 3843 [1,1,0,0,0,0|0,0,2]=4 99 B7R0.5 CCCC(C)C(=O)O 2465 [1,1,0,0,0,0|0,0,2]=4 100 B7R0.5 CCC[C@H](C)C(=O)O 5642 [1,1,0,0,0,0|0,0,2]=4 101 B7R0.5 CCC[C@H](N)C(=O)O 5727 [1,1,0,0,0,0|0,0,2]=4 102 B7R0.5 CCOC(=S)C(N)=O 24587 [1,1,0,0,0,0|2,0,0]=4 103 B7R0.9 CC(=O)CC(C)(C)N 19406 [0,1,0,0,1,0|1,0,1]=4 104 B7R0.9 CC(C)(C)CC(=O)Cl 2093 [0,1,0,0,1,0|1,0,1]=4 105 B7R0.9 CC(C)(O)CC(=O)O 6288 [0,1,0,0,1,0|0,0,1]=3 106 B7R0.16 CC(=O)C(=O)C(C)Br 32080 [0,1,0,0,1,0|2,0,0]=4 107 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,1,0,0,1,0|0,0,1]=3 108 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,1,0,0,1,0|0,0,1]=3 109 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,1,0,0,1,0|0,0,1]=3 110 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,1,0,0,1,0|0,0,1]=3 111 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [0,1,0,0,1,0|1,0,1]=4 112 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,1,0,0,1,0|0,0,1]=3 113 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,1,0,0,1,0|1,0,1]=4 114 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,1,0,0,1,0|1,0,1]=4 115 B7R0.16 CN(C)C(=O)C(=O)O 12917 [0,1,0,0,1,0|1,0,0]=3 116 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,1,0,0,1,0|1,0,1]=4 117 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,1,0,0,1,0|1,0,1]=4 118 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,1,0,0,1,0|1,0,1]=4 119 B7R0.16 O=C(O)C(=O)C(Br)Br 44866 [0,1,0,0,1,0|2,0,0]=4 120 B9R0.7 CC(C)CC[C@@H](N)C(=O)O 29929 [0,1,0,0,0,1|0,0,2]=4 121 B9R0.7 CC(C)CC[C@H](N)C(=O)O 29928 [0,1,0,0,0,1|0,0,2]=4 122 B9R0.7 CC(Cl)C(=O)NCC(=O)O 14384 [0,1,0,0,0,1|1,0,1]=4 123 B9R0.7 CC(S)C(=O)NCC(=O)O 15029 [0,1,0,0,0,1|1,0,1]=4 124 B9R0.53 CC(C)C[C@H](N)CC(=O)O 25245 [0,1,0,0,0,1|0,0,2]=4 125 B9R0.53 CC(C)C[C@H](N)CC(=O)O 30107 [0,1,0,0,0,1|0,0,2]=4 126 B9R0.23 CC[C@H](C)[C@H](N)CC(=O)O 30096 [0,2,0,0,0,0|0,0,2]=4 127 B9R0.23 COC(=O)[C@@H](N)CC(C)C 10892 [0,2,0,0,0,0|0,0,2]=4 128 B9R0.23 COC(=O)[C@H](N)CC(C)C 10893 [0,2,0,0,0,0|0,0,2]=4 129 B9R0.24 COC(=O)\C=C\C(=O)OC 21799 [0,2,0,0,0,0|1,0,1]=4 130 B9R0.48 CCOC(=O)\C=C\C(C)=O 18129 [0,2,0,0,0,0|1,0,1]=4 131 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O 30136 [0,2,0,0,0,0|0,0,2]=4 132 B9R0.57 CC(C)(C)CC(N)C(=O)O 30143 [0,2,0,0,0,0|0,0,2]=4 133 B9R0.57 CC(C)(C)C[C@H](N)C(=O)O 30263 [0,2,0,0,0,0|0,0,2]=4 134 B7R1.2 CC1=CC=C(Br)O1 36047 [1,0,0,1,0,0|1,0,1]=4 135 B7R1.2 CC1=CC=C(O)O1 22254 [1,0,0,1,0,0|0,0,2]=4 136 B7R1.2 CC1=CCC(=O)O1 16859 [1,0,0,1,0,0|0,0,2]=4 137 B7R1.2 CC1COC(=O)C1 35360 [1,0,0,1,0,0|1,0,1]=4 138 B7R1.2 CC1COC(=O)O1 27468 [1,0,0,1,0,0|1,0,1]=4 139 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [1,0,0,1,0,0|0,0,2]=4 140 B7R1.2 C[C@@H]1COC(=O)O1 6059 [1,0,0,1,0,0|1,0,1]=4 141 B7R1.2 C[C@H]1COC(=O)O1 6716 [1,0,0,1,0,0|1,0,1]=4 142 B7R1.2 O=C1C=CC(=O)O1 16845 [1,0,0,1,0,0|1,0,1]=4 143 B7R1.2 O=C1C=CC(O)C1 27265 [1,0,0,1,0,0|1,0,0]=3 144 B7R1.2 O=C1C=CC(O)O1 25366 [1,0,0,1,0,0|1,0,0]=3 145 B7R1.3 O=C1CCCCO1 20208 [1,0,0,1,0,0|0,0,2]=4 146 B7R1.3 O=C1CNCCO1 27815 [1,0,0,1,0,0|1,0,1]=4 147 B7R1.3 O=C1COCCO1 14989 [1,0,0,1,0,0|1,0,1]=4 148 B7R1.18 O=C(O)C1CCC1 14139 [1,0,0,1,0,0|0,0,2]=4 149 B7R1.18 O=C(O)C1CCN1 19101 [1,0,0,1,0,0|1,0,1]=4 150 B7R1.18 O=C(O)C1CCN1 24713 [1,0,0,1,0,0|1,0,1]=4 151 B7R1.18 O=C(O)C1CCO1 18479 [1,0,0,1,0,0|1,0,1]=4 152 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [1,0,0,1,0,0|1,0,1]=4 153 B7R1.20 O=C(O)CC1CC1 19703 [1,0,0,1,0,0|0,0,2]=4 154 B9R1.35 CC(C)C1=CSC(Br)=N1 34404 [0,0,0,1,0,1|2,0,0]=4 155 B9R1.35 CC(C)C1=CSC(N)=N1 11137 [0,0,0,1,0,1|2,0,0]=4 156 B9R1.35 CC(C)N1C=CC(N)=N1 35079 [0,0,0,1,0,1|2,0,0]=4 157 B9R1.35 CC1=CC=C(C(=O)O)S1 5206 [0,0,0,1,0,1|1,0,1]=4 158 B9R1.35 CC1=CN=C(C(=O)O)S1 23003 [0,0,0,1,0,1|1,0,1]=4 159 B9R1.35 CC1=CNC(C(=O)O)=C1 13375 [0,0,0,1,0,1|0,0,2]=4 160 B9R1.35 CC1=CSC(C(=O)O)=C1 9431 [0,0,0,1,0,1|0,0,2]=4 161 B9R1.35 CC1=NC=C(C(=O)O)S1 22287 [0,0,0,1,0,1|1,0,1]=4 162 B9R1.35 CN1C=C(C(=O)O)C=N1 20860 [0,0,0,1,0,1|1,0,1]=4 163 B9R1.35 CN1C=CC(C(=O)O)=C1 25790 [0,0,0,1,0,1|1,0,1]=4 164 B9R1.35 CN1C=NC(C(=O)O)=C1 9001 [0,0,0,1,0,1|1,0,1]=4 165 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 18728 [0,0,0,1,0,1|1,0,0]=3 166 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 29936 [0,0,0,1,0,1|1,0,0]=3 167 B9R1.10 CC1(C)C=CC(=O)CC1 17152 [0,1,0,1,0,0|1,0,0]=3 168 B9R1.69 CC1=C(C)C=C(O)C=C1 21761 [0,1,0,1,0,0|1,0,1]=4 169 B9R1.80 COC(=O)CNC1CC1 30154 [0,1,0,1,0,0|1,0,1]=4 170 B9R1.138 CC1(C)COC(=O)[C@@H]1O 35059 [0,1,0,1,0,0|1,0,1]=4 171 B9R1.138 CC1(C)COC(=O)[C@H]1O 15870 [0,1,0,1,0,0|1,0,1]=4 172 B9R1.38 CC1(C)OC(=O)NC1=O 8629 [0,1,0,1,0,0|1,0,0]=3 173 B9R1.112 N[C@@H](CC1CC1)C(=O)O 17439 [0,1,0,1,0,0|0,0,2]=4 174 B9R1.112 N[C@H](CC1CC1)C(=O)O 29893 [0,1,0,1,0,0|0,0,2]=4 175 B9R1.137 CC(=O)CC(=O)C1CC1 21009 [0,1,0,1,0,0|1,0,1]=4 176 B5R0.5 CC(=O)C(=O)O 18177 [0,0,0,0,2,0|1,0,1]=4 177 B5R0.5 CC(=O)C(C)Br 12679 [0,0,0,0,2,0|2,0,0]=4 178 B5R0.5 CC(Br)C(=O)Cl 35707 [0,0,0,0,2,0|2,0,0]=4 179 B5R0.5 CC(C)B(O)O 7987 [0,0,0,0,2,0|1,0,1]=4 180 B5R0.5 CC(C)C(=O)Cl 18648 [0,0,0,0,2,0|1,0,0]=3 181 B5R0.5 CC(C)C(C)O 32297 [0,0,0,0,2,0|1,0,1]=4 182 B5R0.5 CC(C)C(N)=O 21345 [0,0,0,0,2,0|1,0,0]=3 183 B5R0.5 CC(Cl)C(=O)O 5746 [0,0,0,0,2,0|1,0,0]=3 184 B5R0.5 CC(F)C(=O)O 13698 [0,0,0,0,2,0|1,0,0]=3 185 B5R0.5 CC(N)C(=O)O 11009 [0,0,0,0,2,0|1,0,0]=3 186 B5R0.5 CC(O)C(=O)O 30331 [0,0,0,0,2,0|1,0,0]=3 187 B5R0.5 CC(O)C(=O)[O-] 20459 [0,0,0,0,2,0|1,0,1]=4 188 B5R0.5 CN(C)C(=O)Cl 29326 [0,0,0,0,2,0|2,0,0]=4 189 B5R0.5 C[C@@H](Br)C(=O)O 26125 [0,0,0,0,2,0|1,0,0]=3 190 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [0,0,0,0,2,0|1,0,0]=3 191 B5R0.5 C[C@@H](N)C(=O)O 11002 [0,0,0,0,2,0|1,0,0]=3 192 B5R0.5 C[C@@H](N)C(N)=O 12667 [0,0,0,0,2,0|2,0,0]=4 193 B5R0.5 C[C@@H](O)C(=O)O 16738 [0,0,0,0,2,0|1,0,0]=3 194 B5R0.5 C[C@H](Br)C(=O)O 8278 [0,0,0,0,2,0|1,0,0]=3 195 B5R0.5 C[C@H](N)C(=O)O 12862 [0,0,0,0,2,0|1,0,0]=3 196 B5R0.5 C[C@H](N)C(N)=O 5715 [0,0,0,0,2,0|2,0,0]=4 197 B5R0.5 C[C@H](O)C(=O)O 26021 [0,0,0,0,2,0|1,0,0]=3 198 B5R0.5 O=C(O)C(F)F 12637 [0,0,0,0,2,0|2,0,0]=4 199 B5R0.5 [*]C(=O)[C@H](C)N 24898 [0,0,0,0,2,0|2,0,0]=4