0 B7R0.6 C=C(C)CCC(C)=O 25282 [0,0,0,0,0,0|1,0,2]=3 1 B7R0.6 CC(=O)CCC(=O)O 11206 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.6 CC(=O)CNC(C)=O 16497 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.6 CC(=O)NCC(=O)O 8849 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.6 CC(=O)NNC(C)=O 23969 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.6 CC(=O)OCC(=O)Cl 20920 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.6 CC(C)CCB(O)O 29488 [0,0,0,0,0,0|3,0,1]=4 7 B7R0.6 CC(C)CCC(=O)Cl 20015 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.6 CC(C)CO[N+](=O)[O-] 28953 [0,0,0,0,0,0|2,0,0]=2 9 B7R0.6 CP(C)CCP(C)C 6482 [0,0,0,0,0,0|4,0,0]=4 10 B7R0.6 C[C@H](O)CC[C@H](C)O 6345 [0,0,0,0,0,0|2,0,2]=4 11 B7R0.6 C[S+](C)CCC(=O)O 35248 [0,0,0,0,0,0|3,0,0]=3 12 B6R0.4 C=C(C)CNCC 10272 [1,0,0,0,0,0|3,0,0]=4 13 B6R0.4 C=CCOC(=O)Cl 20427 [1,0,0,0,0,0|1,0,2]=4 14 B6R0.4 CC(=O)CCCCl 17207 [1,0,0,0,0,0|2,0,0]=3 15 B6R0.4 CC(=O)NCCN 19141 [1,0,0,0,0,0|2,0,0]=3 16 B6R0.4 CC(=O)OCCBr 19081 [1,0,0,0,0,0|1,0,0]=2 17 B6R0.4 CCCCC(=O)Cl 21358 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.4 CCCCC(=O)[O-] 27064 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.4 CCCC[C@@H](C)N 6753 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.4 CCCC[C@@H](C)O 6730 [1,0,0,0,0,0|1,0,2]=4 21 B6R0.4 CCCC[C@H](C)N 6750 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.4 CCCC[C@H](C)O 6732 [1,0,0,0,0,0|1,0,2]=4 23 B6R0.4 CCNCC(=O)O 23122 [1,0,0,0,0,0|3,0,0]=4 24 B6R0.4 CC\C=C\C(C)=O 32068 [1,0,0,0,0,0|1,0,1]=3 25 B6R0.4 CNCCC(C)C 16229 [1,0,0,0,0,0|2,0,0]=3 26 B6R0.4 CO\C=C\C(C)=O 28206 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.4 O=C(Cl)CCCCl 32347 [1,0,0,0,0,0|3,0,0]=4 28 B6R0.4 O=C(O)CCCBr 3754 [1,0,0,0,0,0|3,0,0]=4 29 B6R0.4 O=C(O)CCCS 36247 [1,0,0,0,0,0|3,0,0]=4 30 B8R0.9 CN(C)CCN(C)C=O 36059 [0,1,0,0,0,0|3,0,0]=4 31 B8R0.9 C[C@@H](CO)CC[N+](=O)[O-] 14438 [0,1,0,0,0,0|3,0,0]=4 32 B8R0.23 CC(=O)O[C@@H](C)C(=O)Cl 26970 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 27148 [0,1,0,0,0,0|2,0,1]=4 34 B8R0.23 CC(C)CC(N)C(=O)O 26534 [0,1,0,0,0,0|2,0,0]=3 35 B8R0.23 CC(C)CC(O)C(=O)O 22723 [0,1,0,0,0,0|2,0,0]=3 36 B8R0.23 CC(C)C[C@@H](N)C(=O)O 12374 [0,1,0,0,0,0|2,0,0]=3 37 B8R0.23 CC(C)C[C@H](F)C(=O)O 10708 [0,1,0,0,0,0|2,0,0]=3 38 B8R0.23 CC(C)C[C@H](N)C(=O)O 13183 [0,1,0,0,0,0|2,0,0]=3 39 B8R0.23 CC(C)C[C@H](N)C(N)=O 13171 [0,1,0,0,0,0|2,0,0]=3 40 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [0,1,0,0,0,0|2,0,0]=3 41 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30142 [0,1,0,0,0,0|2,0,0]=3 42 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30151 [0,1,0,0,0,0|2,0,0]=3 43 B8R0.23 CC(C)[C@H](N)CC(=O)O 23284 [0,1,0,0,0,0|2,0,0]=3 44 B8R0.23 CC(C)[C@H](N)CC(=O)O 30172 [0,1,0,0,0,0|2,0,0]=3 45 B8R0.23 C[C@@H](O)[C@@H](N)CC(=O)O 24543 [0,1,0,0,0,0|3,0,0]=4 46 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 24541 [0,1,0,0,0,0|3,0,0]=4 47 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O 24542 [0,1,0,0,0,0|3,0,0]=4 48 B8R0.23 C[C@H](O)[C@H](N)CC(=O)O 24540 [0,1,0,0,0,0|3,0,0]=4 49 B8R0.29 CC(=O)C#C[Si](C)(C)C 16060 [0,1,0,0,0,0|1,1,1]=4 50 B8R0.29 CC(C)(C)NCC(=O)O 32009 [0,1,0,0,0,0|3,0,0]=4 51 B8R0.29 CC(C)(C)NCC(=O)O 32035 [0,1,0,0,0,0|3,0,0]=4 52 B8R1.3 CN1CCC(=O)CC1 8508 [0,0,0,1,0,0|2,0,0]=3 53 B8R1.3 C[C@H]1CC[C@H](N)CC1 20721 [0,0,0,1,0,0|2,0,1]=4 54 B8R1.3 O=C1CCC(=O)CC1 13686 [0,0,0,1,0,0|2,0,1]=4 55 B8R1.3 O=C1CCC(=O)NC1 20071 [0,0,0,1,0,0|2,0,1]=4 56 B8R1.3 O=C1CCC(O)CN1 20072 [0,0,0,1,0,0|2,0,0]=3 57 B8R1.3 O=C1CC[C@@H](O)CN1 20077 [0,0,0,1,0,0|2,0,0]=3 58 B8R1.3 O=C1CC[C@H](O)CN1 20075 [0,0,0,1,0,0|2,0,0]=3 59 B8R1.23 CC1CC(C(=O)O)C1 27314 [0,0,0,1,0,0|2,0,0]=3 60 B8R1.23 CN1CC(C(=O)O)C1 36075 [0,0,0,1,0,0|3,0,0]=4 61 B8R1.23 NC1CC(C(=O)O)C1 29386 [0,0,0,1,0,0|3,0,0]=4 62 B8R1.51 CC1(C)CCC(=O)N1 22248 [0,0,0,1,0,0|2,0,0]=3 63 B8R1.51 CC1(C)CCC(=O)O1 25722 [0,0,0,1,0,0|2,0,0]=3 64 B8R1.51 CC1(C)CNC(=O)C1 25550 [0,0,0,1,0,0|1,0,0]=2 65 B8R1.51 CC1(C)CNC(=O)N1 34122 [0,0,0,1,0,0|2,0,0]=3 66 B8R1.51 CC1(C)OCC(=O)O1 21008 [0,0,0,1,0,0|3,0,0]=4 67 B8R1.51 CC1=NC(C)(C)CO1 24351 [0,0,0,1,0,0|1,0,0]=2 68 B8R1.77 CC1(C)C[C@@H]1C(N)=O 6301 [0,0,0,1,0,0|2,0,0]=3 69 B6R0.2 CC(=O)\C=C(/C)N 12810 [0,0,0,0,1,0|1,0,2]=4 70 B6R0.2 CC(C)=CC(=O)Cl 35639 [0,0,0,0,1,0|1,0,2]=4 71 B6R0.2 CC(C)=CC(=O)O 21295 [0,0,0,0,1,0|1,0,2]=4 72 B6R0.2 CC(C)CB(O)O 7976 [0,0,0,0,1,0|2,0,1]=4 73 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [0,0,0,0,1,0|2,0,0]=3 74 B6R0.2 CC(C)[NH2+]C(C)C 30286 [0,0,0,0,1,0|2,0,1]=4 75 B6R0.2 CC(Cl)OC(=O)Cl 17418 [0,0,0,0,1,0|2,0,0]=3 76 B6R0.2 CC(N)CN(C)C 21318 [0,0,0,0,1,0|2,0,1]=4 77 B6R0.2 CC(O)CC(=O)O 13860 [0,0,0,0,1,0|2,0,0]=3 78 B6R0.2 CN(C)CC(=O)O 21520 [0,0,0,0,1,0|2,0,0]=3 79 B6R0.2 C[C@@H](N)CC(=O)O 30087 [0,0,0,0,1,0|2,0,0]=3 80 B6R0.2 C[C@@H](O)C[C@@H](C)O 6726 [0,0,0,0,1,0|1,0,2]=4 81 B6R0.2 C[C@H](N)CC(=O)O 13856 [0,0,0,0,1,0|2,0,0]=3 82 B6R0.2 C[C@H](N)CN(C)C 31826 [0,0,0,0,1,0|2,0,1]=4 83 B6R0.2 C[C@H](O)C[C@H](C)O 6728 [0,0,0,0,1,0|1,0,2]=4 84 B6R0.2 C[SiH](C)O[SiH](C)C 25434 [0,0,0,0,1,0|1,2,0]=4 85 B8R0.28 CC(=O)CCC=C(C)C 35423 [0,0,0,0,0,1|1,0,1]=3 86 B8R0.28 CC(C)CCCC(=O)O 36049 [0,0,0,0,0,1|2,0,0]=3 87 B8R0.28 CN(C)CCCC(=O)O 35953 [0,0,0,0,0,1|3,0,0]=4 88 B5R0.1 CC(=O)NCO 11062 [2,0,0,0,0,0|2,0,0]=4 89 B5R0.1 CC(C)=CC=O 3075 [2,0,0,0,0,0|0,0,2]=4 90 B5R0.1 CC(C)CCI 3950 [2,0,0,0,0,0|1,0,1]=4 91 B5R0.1 CC(C)CNN 18739 [2,0,0,0,0,0|2,0,0]=4 92 B5R0.1 CCCC(=N)N 16315 [2,0,0,0,0,0|2,0,0]=4 93 B5R0.1 CCCC(=O)Cl 13241 [2,0,0,0,0,0|1,0,0]=3 94 B5R0.1 CCCC(C)N 26317 [2,0,0,0,0,0|1,0,1]=4 95 B5R0.1 CCC[C@@H](C)O 6721 [2,0,0,0,0,0|0,0,2]=4 96 B5R0.1 CCC[C@H](C)O 6719 [2,0,0,0,0,0|0,0,2]=4 97 B5R0.1 CCNC(C)C 10283 [2,0,0,0,0,0|1,0,1]=4 98 B5R0.1 CCOC(=S)[S-] 36079 [2,0,0,0,0,0|1,1,0]=4 99 B5R0.1 CCOC(C)=N 2020 [2,0,0,0,0,0|1,0,0]=3 100 B5R0.1 CCSC(C)=S 12459 [2,0,0,0,0,0|0,2,0]=4 101 B5R0.1 CN(C)CC=O 26115 [2,0,0,0,0,0|1,0,0]=3 102 B5R0.1 CNCC(=O)O 10995 [2,0,0,0,0,0|2,0,0]=4 103 B5R0.1 COCC(C)O 1904 [2,0,0,0,0,0|1,0,0]=3 104 B5R0.1 COC[C@@H](C)O 6714 [2,0,0,0,0,0|1,0,0]=3 105 B5R0.1 COC[C@H](C)O 6715 [2,0,0,0,0,0|1,0,0]=3 106 B5R0.1 NCCC(=O)O 10996 [2,0,0,0,0,0|2,0,0]=4 107 B5R0.1 NCCC(N)=O 18936 [2,0,0,0,0,0|2,0,0]=4 108 B5R0.1 O=C(Cl)CCBr 31904 [2,0,0,0,0,0|2,0,0]=4 109 B5R0.1 O=C(Cl)CCCl 13691 [2,0,0,0,0,0|2,0,0]=4 110 B5R0.1 O=C(O)CCCl 13689 [2,0,0,0,0,0|2,0,0]=4 111 B5R0.1 O=C(O)CCO 12598 [2,0,0,0,0,0|2,0,0]=4 112 B5R0.1 O=C(O)CCS 36422 [2,0,0,0,0,0|2,0,0]=4 113 B5R0.2 C=COCCCl 17316 [2,0,0,0,0,0|1,0,1]=4 114 B5R0.2 CCCNCC 10270 [2,0,0,0,0,0|1,0,1]=4 115 B5R0.2 CCOCCBr 12476 [2,0,0,0,0,0|1,0,1]=4 116 B5R0.2 CCOCCCl 1932 [2,0,0,0,0,0|1,0,1]=4 117 B5R0.2 COCCC=O 24309 [2,0,0,0,0,0|2,0,0]=4 118 B7R0.2 CCC(=O)CC(C)=O 24813 [1,1,0,0,0,0|1,0,1]=4 119 B7R0.2 CCC(C)CC(=O)O 11272 [1,1,0,0,0,0|2,0,0]=4 120 B7R0.2 CCC(N)CC(=O)O 13448 [1,1,0,0,0,0|2,0,0]=4 121 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [1,1,0,0,0,0|2,0,0]=4 122 B7R0.2 CC[C@H](C)CC(=O)O 11273 [1,1,0,0,0,0|2,0,0]=4 123 B7R0.3 C=CCOC(=O)OC 26330 [1,1,0,0,0,0|0,0,2]=4 124 B7R0.4 CC(=O)CCCCCl 29051 [1,1,0,0,0,0|1,0,0]=3 125 B7R0.4 CC(=O)O\C=C\CBr 28187 [1,1,0,0,0,0|0,0,2]=4 126 B7R0.4 CC(C)CCCCBr 35107 [1,1,0,0,0,0|1,0,1]=4 127 B7R0.4 CCCCCC(=O)Cl 21359 [1,1,0,0,0,0|2,0,0]=4 128 B7R0.4 CCC\C=C\C(C)=O 18920 [1,1,0,0,0,0|1,0,0]=3 129 B7R0.4 COCCOC(=O)Cl 12774 [1,1,0,0,0,0|1,0,0]=3 130 B7R0.4 NCCCCC(=O)O 18964 [1,1,0,0,0,0|2,0,0]=4 131 B7R0.4 NCCCCC(=O)O 31880 [1,1,0,0,0,0|2,0,0]=4 132 B7R0.4 O=C(Cl)CCCCBr 36169 [1,1,0,0,0,0|2,0,0]=4 133 B7R0.4 O=C(Cl)CCCCCl 10919 [1,1,0,0,0,0|2,0,0]=4 134 B7R0.4 O=C(O)CCCCBr 3843 [1,1,0,0,0,0|2,0,0]=4 135 B7R0.5 CCCC(C)C(=O)Cl 21794 [1,1,0,0,0,0|2,0,0]=4 136 B7R0.5 CCCC(C)C(=O)O 2465 [1,1,0,0,0,0|2,0,0]=4 137 B7R0.5 CCC[C@H](C)C(=O)O 5642 [1,1,0,0,0,0|2,0,0]=4 138 B7R0.5 CCC[C@H](N)C(=O)O 5727 [1,1,0,0,0,0|2,0,0]=4 139 B7R0.9 CC(=O)CC(C)(C)N 19406 [0,1,0,0,1,0|0,0,0]=2 140 B7R0.9 CC(C)(C)CC(=O)Cl 2093 [0,1,0,0,1,0|1,0,0]=3 141 B7R0.9 CC(C)(O)CC(=O)O 6288 [0,1,0,0,1,0|1,0,0]=3 142 B7R0.9 CC(C)CS(=O)(=O)Cl 31413 [0,1,0,0,1,0|2,0,0]=4 143 B7R0.9 CC(O)CC(C)(C)O 35284 [0,1,0,0,1,0|0,0,2]=4 144 B7R0.16 CC(=O)C(=O)C(C)Br 32080 [0,1,0,0,1,0|1,0,1]=4 145 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,1,0,0,1,0|1,0,0]=3 146 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,1,0,0,1,0|1,0,0]=3 147 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,1,0,0,1,0|1,0,0]=3 148 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,1,0,0,1,0|1,0,0]=3 149 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [0,1,0,0,1,0|1,0,0]=3 150 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,1,0,0,1,0|1,0,0]=3 151 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,1,0,0,1,0|2,0,0]=4 152 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,1,0,0,1,0|2,0,0]=4 153 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,1,0,0,1,0|2,0,0]=4 154 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,1,0,0,1,0|2,0,0]=4 155 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,1,0,0,1,0|2,0,0]=4 156 B9R0.7 CC(C)CC[C@@H](N)C(=O)O 29929 [0,1,0,0,0,1|2,0,0]=4 157 B9R0.7 CC(C)CC[C@H](N)C(=O)O 29928 [0,1,0,0,0,1|2,0,0]=4 158 B9R0.53 CC(C)C[C@H](N)CC(=O)O 25245 [0,1,0,0,0,1|2,0,0]=4 159 B9R0.53 CC(C)C[C@H](N)CC(=O)O 30107 [0,1,0,0,0,1|2,0,0]=4 160 B9R0.56 CC(=O)OCC[N+](C)(C)C 30313 [0,1,0,0,0,1|1,0,0]=3 161 B9R0.23 CCC(=O)C(C)CN(C)C 44881 [0,2,0,0,0,0|2,0,0]=4 162 B9R0.23 CC[C@H](C)[C@H](N)CC(=O)O 30096 [0,2,0,0,0,0|2,0,0]=4 163 B9R0.23 COC(=O)[C@@H](N)CC(C)C 10892 [0,2,0,0,0,0|1,0,0]=3 164 B9R0.23 COC(=O)[C@H](N)CC(C)C 10893 [0,2,0,0,0,0|1,0,0]=3 165 B9R0.24 COC(C)COC(C)CO 4050 [0,2,0,0,0,0|0,0,2]=4 166 B9R0.10 CC(C)(C)[C@@H](N)CC(=O)O 30136 [0,2,0,0,0,0|2,0,0]=4 167 B9R0.57 CC(C)(C)CC(N)C(=O)O 30143 [0,2,0,0,0,0|2,0,0]=4 168 B9R0.57 CC(C)(C)C[C@H](N)C(=O)O 30263 [0,2,0,0,0,0|2,0,0]=4 169 B7R1.2 CC1COC(=O)C1 35360 [1,0,0,1,0,0|0,0,0]=2 170 B7R1.2 CC1COC(=O)O1 27468 [1,0,0,1,0,0|1,0,0]=3 171 B7R1.2 CN1CCC(=O)C1 20342 [1,0,0,1,0,0|2,0,0]=4 172 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [1,0,0,1,0,0|2,0,0]=4 173 B7R1.2 C[C@@H]1COC(=O)O1 6059 [1,0,0,1,0,0|1,0,0]=3 174 B7R1.2 C[C@H]1COC(=O)O1 6716 [1,0,0,1,0,0|1,0,0]=3 175 B7R1.2 NC1CNC(=O)C1 31656 [1,0,0,1,0,0|2,0,0]=4 176 B7R1.2 N[C@@H]1COC(=O)C1 14757 [1,0,0,1,0,0|1,0,0]=3 177 B7R1.2 N[C@H]1COC(=O)C1 14758 [1,0,0,1,0,0|1,0,0]=3 178 B7R1.2 O=C1CC(O)CO1 35886 [1,0,0,1,0,0|1,0,0]=3 179 B7R1.2 O=C1C[C@@H](O)CN1 6351 [1,0,0,1,0,0|2,0,0]=4 180 B7R1.2 O=C1C[C@@H](O)CO1 6051 [1,0,0,1,0,0|1,0,0]=3 181 B7R1.2 O=C1C[C@@H](S)CN1 26289 [1,0,0,1,0,0|2,0,0]=4 182 B7R1.2 O=C1C[C@H](O)CN1 19064 [1,0,0,1,0,0|2,0,0]=4 183 B7R1.2 O=C1C[C@H](O)CO1 6050 [1,0,0,1,0,0|1,0,0]=3 184 B7R1.3 BrC1=CCCCC1 29716 [1,0,0,1,0,0|2,0,0]=4 185 B7R1.3 CC1CCCNC1 7705 [1,0,0,1,0,0|1,0,1]=4 186 B7R1.3 CC1CCNCC1 7707 [1,0,0,1,0,0|2,0,0]=4 187 B7R1.3 CC1COCCN1 14221 [1,0,0,1,0,0|1,0,1]=4 188 B7R1.3 CC1COCCN1 17245 [1,0,0,1,0,0|1,0,1]=4 189 B7R1.3 C[C@@H]1COCCN1 11363 [1,0,0,1,0,0|1,0,1]=4 190 B7R1.3 C[C@@H]1COCCN1 17244 [1,0,0,1,0,0|1,0,1]=4 191 B7R1.3 C[C@H]1COCCN1 11364 [1,0,0,1,0,0|1,0,1]=4 192 B7R1.3 C[C@H]1COCCN1 17226 [1,0,0,1,0,0|1,0,1]=4 193 B7R1.3 NC1CCCOC1 20424 [1,0,0,1,0,0|1,0,1]=4 194 B7R1.3 N[C@@H]1CCCOC1 19625 [1,0,0,1,0,0|1,0,1]=4 195 B7R1.3 N[C@@H]1CCCOC1 22289 [1,0,0,1,0,0|1,0,1]=4 196 B7R1.3 N[C@H]1CCCOC1 19623 [1,0,0,1,0,0|1,0,1]=4 197 B7R1.3 N[C@H]1CCCOC1 22290 [1,0,0,1,0,0|1,0,1]=4 198 B7R1.3 O=C1CCCCN1 16892 [1,0,0,1,0,0|1,0,0]=3 199 B7R1.3 O=C1CCCCO1 20208 [1,0,0,1,0,0|0,0,0]=2 200 B7R1.3 O=C1CCCNC1 24362 [1,0,0,1,0,0|2,0,0]=4 201 B7R1.3 O=C1CCCNC1 26624 [1,0,0,1,0,0|2,0,0]=4 202 B7R1.3 O=C1CCCOC1 15125 [1,0,0,1,0,0|2,0,0]=4 203 B7R1.3 O=C1CCCOC1 19912 [1,0,0,1,0,0|2,0,0]=4 204 B7R1.3 O=C1CCNCC1 6789 [1,0,0,1,0,0|2,0,0]=4 205 B7R1.3 O=C1CCNCC1 7756 [1,0,0,1,0,0|2,0,0]=4 206 B7R1.3 O=C1CCOCC1 9557 [1,0,0,1,0,0|2,0,0]=4 207 B7R1.3 O=C1CCSCC1 18603 [1,0,0,1,0,0|2,0,0]=4 208 B7R1.3 O=C1CNCCN1 23093 [1,0,0,1,0,0|2,0,0]=4 209 B7R1.3 O=C1CNCCN1 8557 [1,0,0,1,0,0|2,0,0]=4 210 B7R1.3 O=C1CNCCO1 27815 [1,0,0,1,0,0|1,0,0]=3 211 B7R1.3 O=C1COCCN1 25157 [1,0,0,1,0,0|2,0,0]=4 212 B7R1.3 O=C1COCCO1 14989 [1,0,0,1,0,0|1,0,0]=3 213 B7R1.3 O=C1NCCCN1 12422 [1,0,0,1,0,0|2,0,0]=4 214 B7R1.3 O=S1OCCCO1 21949 [1,0,0,1,0,0|2,0,0]=4 215 B7R1.3 OC1CCCOC1 20064 [1,0,0,1,0,0|1,0,1]=4 216 B7R1.3 O[C@@H]1CCCOC1 24398 [1,0,0,1,0,0|1,0,1]=4 217 B7R1.3 O[C@H]1CCCOC1 24399 [1,0,0,1,0,0|1,0,1]=4 218 B7R1.14 CC1(C)COC=N1 19647 [1,0,0,1,0,0|1,0,0]=3 219 B7R1.14 O=S1(=O)CCCO1 25432 [1,0,0,1,0,0|2,0,0]=4 220 B7R1.18 O=C(O)C1CCC1 14139 [1,0,0,1,0,0|2,0,0]=4 221 B7R1.20 O=C(O)CC1CC1 19703 [1,0,0,1,0,0|2,0,0]=4 222 B9R1.35 CC(C)[C@@H]1COC(=O)N1 8176 [0,0,0,1,0,1|1,0,0]=3 223 B9R1.35 CC(C)[C@H]1COC(=O)N1 2450 [0,0,0,1,0,1|1,0,0]=3 224 B9R1.49 CN1CCCC(=O)CC1 2442 [0,0,0,1,0,1|2,0,0]=4 225 B9R1.49 CN1CCCC(=O)CC1 2443 [0,0,0,1,0,1|2,0,0]=4 226 B9R1.66 CC1(C)CC(=O)CCO1 24423 [0,0,0,1,0,1|1,0,0]=3 227 B9R1.66 CC1(C)CCCC(=O)C1 27316 [0,0,0,1,0,1|1,0,0]=3 228 B9R1.1 CCN1CCC(=O)CC1 6784 [0,1,0,1,0,0|2,0,0]=4 229 B9R1.1 O=C1CCC(CO)CC1 20341 [0,1,0,1,0,0|1,0,0]=3 230 B9R1.1 O=CC1CCC(=O)CC1 2083 [0,1,0,1,0,0|1,0,1]=4 231 B9R1.10 CC1(C)C=CC(=O)CC1 17152 [0,1,0,1,0,0|1,0,1]=4 232 B9R1.10 CC1(C)CCC(=O)CC1 30356 [0,1,0,1,0,0|1,0,0]=3 233 B9R1.10 O=C1CCC(F)(F)CC1 29382 [0,1,0,1,0,0|2,0,0]=4 234 B9R1.69 CC1CN(C)CCC1=O 14069 [0,1,0,1,0,0|2,0,0]=4 235 B9R1.80 COC(=O)CNC1CC1 30154 [0,1,0,1,0,0|2,0,0]=4 236 B9R1.138 CC1(C)COC(=O)C1=O 36010 [0,1,0,1,0,0|0,0,1]=3 237 B9R1.138 CC1(C)COC(=O)[C@@H]1O 35059 [0,1,0,1,0,0|0,0,0]=2 238 B9R1.138 CC1(C)COC(=O)[C@H]1O 15870 [0,1,0,1,0,0|0,0,0]=2 239 B9R1.112 N[C@@H](CC1CC1)C(=O)O 17439 [0,1,0,1,0,0|2,0,0]=4 240 B9R1.112 N[C@H](CC1CC1)C(=O)O 29893 [0,1,0,1,0,0|2,0,0]=4 241 B9R1.137 CC(=O)CC(=O)C1CC1 21009 [0,1,0,1,0,0|1,0,1]=4 242 B9R2.139 O=C1CCC2(CC2)N1 25552 [0,0,0,2,0,0|2,0,0]=4 243 B5R0.5 CC(=O)C(C)Br 12679 [0,0,0,0,2,0|1,0,0]=3 244 B5R0.5 CC(Br)C(=O)Cl 35707 [0,0,0,0,2,0|2,0,0]=4 245 B5R0.5 CC(C)C(=O)Cl 18648 [0,0,0,0,2,0|1,0,0]=3 246 B5R0.5 CC(C)C(C)O 32297 [0,0,0,0,2,0|0,0,2]=4 247 B5R0.5 CC(C)C(N)=O 21345 [0,0,0,0,2,0|1,0,0]=3 248 B5R0.5 CC(Cl)C(=O)O 5746 [0,0,0,0,2,0|2,0,0]=4 249 B5R0.5 CC(F)C(=O)O 13698 [0,0,0,0,2,0|2,0,0]=4 250 B5R0.5 CC(N)C(=O)O 11009 [0,0,0,0,2,0|2,0,0]=4 251 B5R0.5 CC(O)C(=O)O 30331 [0,0,0,0,2,0|2,0,0]=4 252 B5R0.5 CC(O)C(=O)[O-] 20459 [0,0,0,0,2,0|2,0,0]=4 253 B5R0.5 CN(C)C(=O)Cl 29326 [0,0,0,0,2,0|2,0,0]=4 254 B5R0.5 C[C@@H](Br)C(=O)O 26125 [0,0,0,0,2,0|2,0,0]=4 255 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [0,0,0,0,2,0|2,0,0]=4 256 B5R0.5 C[C@@H](N)C(=O)O 11002 [0,0,0,0,2,0|2,0,0]=4 257 B5R0.5 C[C@@H](N)C(N)=O 12667 [0,0,0,0,2,0|2,0,0]=4 258 B5R0.5 C[C@@H](O)C(=O)O 16738 [0,0,0,0,2,0|2,0,0]=4 259 B5R0.5 C[C@H](Br)C(=O)O 8278 [0,0,0,0,2,0|2,0,0]=4 260 B5R0.5 C[C@H](N)C(=O)O 12862 [0,0,0,0,2,0|2,0,0]=4 261 B5R0.5 C[C@H](N)C(N)=O 5715 [0,0,0,0,2,0|2,0,0]=4 262 B5R0.5 C[C@H](O)C(=O)O 26021 [0,0,0,0,2,0|2,0,0]=4 263 B5R0.5 [*]C(=O)[C@H](C)N 24898 [0,0,0,0,2,0|2,0,0]=4