0 B5R0.1 C#CCC(=O)O B38084 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.1 C=C(C)CON M40345 [0,0,0,0,0,0|2,1,0]=3 2 B5R0.1 C=C(C)OCC E5573 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.1 C=CC[C@H](C)O P62507 [0,0,0,0,0,0|1,0,3]=4 4 B5R0.1 CC#CC(=O)O B67945 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.1 CC#C[C@H](C)O B1790 [0,0,0,0,0,0|1,0,3]=4 6 B5R0.1 CC(=O)CC#N X40158 [0,0,0,0,0,0|2,0,0]=2 7 B5R0.1 CC(=O)CCCl C69539 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.1 CC(C)CNN B40316 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.1 CCCB(O)O P5056 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.1 CCC[C@@H](C)N P16023 [0,0,0,0,0,0|2,0,1]=3 11 B5R0.1 CCC[C@H](C)N P22363 [0,0,0,0,0,0|2,0,1]=3 12 B5R0.1 CCOC(=N)N E36845 [0,0,0,0,0,0|4,0,0]=4 13 B5R0.1 CCOC(=S)[S-] P69346 [0,0,0,0,0,0|3,1,0]=4 14 B5R0.1 CCOC(C)=N E68065 [0,0,0,0,0,0|3,0,0]=3 15 B5R0.1 CN(C)CC=O D39943 [0,0,0,0,0,0|4,0,0]=4 16 B5R0.1 CN(C)CCBr B39953 [0,0,0,0,0,0|4,0,0]=4 17 B5R0.1 CNCC(=O)O M68590 [0,0,0,0,0,0|2,0,0]=2 18 B5R0.1 CNCC(N)=O M68358 [0,0,0,0,0,0|2,0,0]=2 19 B5R0.1 COCC(=N)N M39928 [0,0,0,0,0,0|2,1,0]=3 20 B5R0.1 COCC(=O)O M69331 [0,0,0,0,0,0|1,1,0]=2 21 B5R0.1 COC[C@@H](C)N M40311 [0,0,0,0,0,0|1,1,1]=3 22 B5R0.1 COC[C@@H](C)O M39959 [0,0,0,0,0,0|0,1,2]=3 23 B5R0.1 COC[C@H](C)O M61064 [0,0,0,0,0,0|0,1,2]=3 24 B5R0.1 C[C@@H](N)CCO A10772 [0,0,0,0,0,0|3,0,1]=4 25 B5R0.1 C[C@H](N)CCO A10771 [0,0,0,0,0,0|3,0,1]=4 26 B5R0.1 C[C@H](N)CCO A39964 [0,0,0,0,0,0|3,0,1]=4 27 B5R0.1 C[C@H](O)CCO B68917 [0,0,0,0,0,0|2,0,2]=4 28 B5R0.1 C\C(N)=C\C#N A60547 [0,0,0,0,0,0|3,0,1]=4 29 B5R0.1 N#CCC(N)=O C60562 [0,0,0,0,0,0|3,0,0]=3 30 B5R0.1 NCCC(N)=O A67869 [0,0,0,0,0,0|3,0,0]=3 31 B5R0.1 NCC[P@H](=O)O A39788 [0,0,0,0,0,0|4,0,0]=4 32 B5R0.1 NOCC(=O)O C40302 [0,0,0,0,0,0|2,1,0]=3 33 B5R0.1 O=C(O)\C=C\Br B9431 [0,0,0,0,0,0|3,0,1]=4 34 B5R0.1 O=[N+]([O-])CCO N39779 [0,0,0,0,0,0|4,0,0]=4 35 B4R0.1 C#CC(N)=O P39827 [1,0,0,0,0,0|1,0,2]=4 36 B4R0.1 C=C(Br)CO B39863 [1,0,0,0,0,0|1,1,1]=4 37 B4R0.1 C=C(I)CO I9998 [1,0,0,0,0,0|1,1,1]=4 38 B4R0.1 CC(=N)NN A38897 [1,0,0,0,0,0|3,0,0]=4 39 B4R0.1 CC(=O)CN A38843 [1,0,0,0,0,0|1,0,0]=2 40 B4R0.1 CC(=O)CO H60801 [1,0,0,0,0,0|0,1,0]=2 41 B4R0.1 CC(=O)NN A64932 [1,0,0,0,0,0|2,0,0]=3 42 B4R0.1 CC(C)=CBr B2881 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.1 CC(N)=NO H37897 [1,0,0,0,0,0|2,1,0]=4 44 B4R0.1 CCB(O)O E3108 [1,0,0,0,0,0|2,0,1]=4 45 B4R0.1 CCC(=N)N P39882 [1,0,0,0,0,0|2,0,0]=3 46 B4R0.1 CCC(=N)N P39927 [1,0,0,0,0,0|2,0,0]=3 47 B4R0.1 CCC(N)=O P68920 [1,0,0,0,0,0|1,0,0]=2 48 B4R0.1 CC[C@H](C)N B62608 [1,0,0,0,0,0|1,0,1]=3 49 B4R0.1 CC[S@](=O)[O-] S39781 [1,0,0,0,0,0|2,0,0]=3 50 B4R0.1 CNC(=N)N M38407 [1,0,0,0,0,0|3,0,0]=4 51 B4R0.1 CNN(C)C T66359 [1,0,0,0,0,0|3,0,0]=4 52 B4R0.1 COC(=N)N M69240 [1,0,0,0,0,0|2,1,0]=4 53 B4R0.1 CSC(=N)N M60715 [1,0,0,0,0,0|2,0,0]=3 54 B4R0.1 C[C@@H](Cl)CO C39879 [1,0,0,0,0,0|1,1,1]=4 55 B4R0.1 C[C@@H](N)CN D39937 [1,0,0,0,0,0|2,0,1]=4 56 B4R0.1 C[C@@H](N)CO A13415 [1,0,0,0,0,0|1,1,1]=4 57 B4R0.1 C[C@@H](O)CCl C67728 [1,0,0,0,0,0|1,0,2]=4 58 B4R0.1 C[C@@H](O)CN A67482 [1,0,0,0,0,0|1,0,2]=4 59 B4R0.1 C[C@H](Br)CN B39885 [1,0,0,0,0,0|2,0,1]=4 60 B4R0.1 C[C@H](Cl)CO C39880 [1,0,0,0,0,0|1,1,1]=4 61 B4R0.1 C[C@H](N)CF F62811 [1,0,0,0,0,0|2,0,1]=4 62 B4R0.1 C[C@H](N)CN P39936 [1,0,0,0,0,0|2,0,1]=4 63 B4R0.1 C[C@H](N)CO A13416 [1,0,0,0,0,0|1,1,1]=4 64 B4R0.1 C[C@H](N)CO A69136 [1,0,0,0,0,0|1,1,1]=4 65 B4R0.1 C[C@H](O)CN A69178 [1,0,0,0,0,0|1,0,2]=4 66 B4R0.1 C[C@H](O)CO P60705 [1,0,0,0,0,0|0,1,2]=4 67 B4R0.1 N=C(N)CCl C39776 [1,0,0,0,0,0|3,0,0]=4 68 B4R0.1 N=C(N)CO H39795 [1,0,0,0,0,0|2,1,0]=4 69 B4R0.1 NC(=O)CBr B39771 [1,0,0,0,0,0|2,0,0]=3 70 B4R0.1 NC(=O)CI K60849 [1,0,0,0,0,0|2,0,0]=3 71 B4R0.1 NC(=O)CO H68919 [1,0,0,0,0,0|1,1,0]=3 72 B4R0.1 NC(=S)CF F6787 [1,0,0,0,0,0|2,1,0]=4 73 B4R0.1 NCC(N)=O G69255 [1,0,0,0,0,0|2,0,0]=3 74 B4R0.1 NNC(N)=O S69135 [1,0,0,0,0,0|3,0,0]=4 75 B4R0.2 C#CCNC M60803 [1,0,0,0,0,0|1,0,2]=4 76 B4R0.2 C=CCCN B21913 [1,0,0,0,0,0|2,0,1]=4 77 B4R0.2 C=CCCO B40252 [1,0,0,0,0,0|2,0,1]=4 78 B4R0.2 C=CCON A39923 [1,0,0,0,0,0|1,1,1]=4 79 B4R0.2 CCCNN P39906 [1,0,0,0,0,0|2,0,1]=4 80 B4R0.2 CNCC#N M39141 [1,0,0,0,0,0|2,0,1]=4 81 B4R0.2 CNCCBr B38473 [1,0,0,0,0,0|2,0,1]=4 82 B4R0.2 CNCCCl C39886 [1,0,0,0,0,0|2,0,1]=4 83 B4R0.2 COCCBr B39138 [1,0,0,0,0,0|1,1,1]=4 84 B4R0.2 COCCI K39881 [1,0,0,0,0,0|1,1,1]=4 85 B4R0.2 CSCCN M62136 [1,0,0,0,0,0|1,0,1]=3 86 B6R0.1 C#CCC(=O)OC M41116 [0,1,0,0,0,0|1,0,1]=3 87 B6R0.1 CC#CC(=O)OC M62298 [0,1,0,0,0,0|1,0,1]=3 88 B6R0.1 CC=CC(=O)CC H41457 [0,1,0,0,0,0|1,0,1]=3 89 B6R0.1 CCC[C@@H](Cl)CC C63946 [0,1,0,0,0,0|2,0,1]=4 90 B6R0.1 CCC[C@H](N)CO A40443 [0,1,0,0,0,0|2,0,1]=4 91 B6R0.1 CCC[C@H](N)CO A66421 [0,1,0,0,0,0|2,0,1]=4 92 B6R0.1 CCOC(=O)C#N E15572 [0,1,0,0,0,0|2,0,1]=4 93 B6R0.1 CCOC(=O)CN G69291 [0,1,0,0,0,0|2,0,0]=3 94 B6R0.1 CCOC(=O)CO E37817 [0,1,0,0,0,0|2,0,0]=3 95 B6R0.1 CCOC(=O)NN E39139 [0,1,0,0,0,0|3,0,0]=4 96 B6R0.1 CCOC(=O)OC E40254 [0,1,0,0,0,0|2,0,0]=3 97 B6R0.1 CCO\C(C)=N\O E68624 [0,1,0,0,0,0|2,0,1]=4 98 B6R0.1 CNC(=O)CC#N C40181 [0,1,0,0,0,0|2,0,0]=3 99 B6R0.1 CNC(=O)CCN A40306 [0,1,0,0,0,0|2,0,0]=3 100 B6R0.1 CNC[C@H](O)CO M37886 [0,1,0,0,0,0|1,0,2]=4 101 B6R0.1 COC(=O)C#CBr M38132 [0,1,0,0,0,0|2,0,1]=4 102 B6R0.1 COC(=O)CC#N M68915 [0,1,0,0,0,0|2,0,0]=3 103 B6R0.1 COC(=O)CCBr M39155 [0,1,0,0,0,0|2,0,0]=3 104 B6R0.1 COC(=O)CCN M67902 [0,1,0,0,0,0|2,0,0]=3 105 B6R0.1 COC(=O)CCO M24551 [0,1,0,0,0,0|2,0,0]=3 106 B6R0.1 COC(=O)OCCl C62332 [0,1,0,0,0,0|3,0,0]=4 107 B6R0.1 COC(=O)\C=C/Br B3417 [0,1,0,0,0,0|2,0,1]=4 108 B6R0.1 COC(=O)\C=C/I I2748 [0,1,0,0,0,0|2,0,1]=4 109 B6R0.1 COC(=O)\C=C\I M40173 [0,1,0,0,0,0|2,0,1]=4 110 B6R0.1 COCC(=O)NN M39884 [0,1,0,0,0,0|1,1,0]=3 111 B6R0.2 CC(=O)C=C(C)N A41256 [0,1,0,0,0,0|1,0,1]=3 112 B6R0.2 CC(=O)NC(C)C P40402 [0,1,0,0,0,0|2,0,0]=3 113 B6R0.2 CC(=O)O[C@H](C)Br B40231 [0,1,0,0,0,0|2,0,0]=3 114 B6R0.2 CC(C)C[C@H](C)N M43511 [0,1,0,0,0,0|2,0,1]=4 115 B6R0.2 CN(C)CC(=O)Cl D40251 [0,1,0,0,0,0|2,0,0]=3 116 B6R0.2 CN(C)CC(N)=S D69472 [0,1,0,0,0,0|2,1,0]=4 117 B6R0.2 C[C@@H](N)CC(=O)O A37837 [0,1,0,0,0,0|2,0,0]=3 118 B6R0.2 C[C@@H](N)CC(=O)O A40348 [0,1,0,0,0,0|2,0,0]=3 119 B6R0.2 C[C@@H](O)CC(=O)[O-] S37350 [0,1,0,0,0,0|2,0,0]=3 120 B6R0.2 C[C@@H](O)C[C@@H](C)O P40432 [0,1,0,0,0,0|1,0,2]=4 121 B6R0.2 C[C@H](N)CC(=O)O A40265 [0,1,0,0,0,0|2,0,0]=3 122 B6R0.2 C[C@H](O)CC(=O)O H38871 [0,1,0,0,0,0|2,0,0]=3 123 B6R0.2 C[C@H](O)CC(=O)[O-] S40298 [0,1,0,0,0,0|2,0,0]=3 124 B6R0.2 C[C@H](O)C[C@H](C)O P40433 [0,1,0,0,0,0|1,0,2]=4 125 B6R0.2 N=C(N)CC(N)=O M69124 [0,1,0,0,0,0|3,0,0]=4 126 B6R0.3 C=C[C@H](C)C(=O)O M60559 [0,1,0,0,0,0|2,0,1]=4 127 B6R0.3 C=C[C@H](N)C(=O)O A40334 [0,1,0,0,0,0|2,0,1]=4 128 B6R0.3 CCC(=O)C(=O)[O-] S40297 [0,1,0,0,0,0|2,0,1]=4 129 B6R0.3 CCN(C)C(=O)Cl E40250 [0,1,0,0,0,0|3,0,0]=4 130 B6R0.3 CCN(C)C(C)=O E40404 [0,1,0,0,0,0|2,0,0]=3 131 B6R0.3 CC[C@@H](C)C(=O)O M40381 [0,1,0,0,0,0|2,0,0]=3 132 B6R0.3 CC[C@@H](N)C(N)=O A40305 [0,1,0,0,0,0|2,0,0]=3 133 B6R0.3 CC[C@H](N)C(=O)O A40349 [0,1,0,0,0,0|2,0,0]=3 134 B6R0.3 CC[C@H](N)C(=O)O A68376 [0,1,0,0,0,0|2,0,0]=3 135 B6R0.3 CC[C@H](N)C(N)=O A64477 [0,1,0,0,0,0|2,0,0]=3 136 B6R0.3 CC[C@H](O)C(=O)O H23105 [0,1,0,0,0,0|2,0,0]=3 137 B6R0.3 CN[C@@H](C)C(=O)O M68914 [0,1,0,0,0,0|2,0,0]=3 138 B6R0.3 CN[C@H](C)C(=O)O M63076 [0,1,0,0,0,0|2,0,0]=3 139 B6R0.3 CON(C)C(C)=O M3307 [0,1,0,0,0,0|1,1,0]=3 140 B6R0.3 CO[C@@H](C)C(=O)O M11053 [0,1,0,0,0,0|1,1,0]=3 141 B6R0.3 CO[C@@H](C)C(=O)O M69861 [0,1,0,0,0,0|1,1,0]=3 142 B6R0.3 CO[C@H](C)C(=O)O M8894 [0,1,0,0,0,0|1,1,0]=3 143 B6R0.3 C[C@H](CN)C(=O)O A40352 [0,1,0,0,0,0|3,0,0]=4 144 B6R0.3 NC(=O)[C@H](N)CO A39930 [0,1,0,0,0,0|3,0,0]=4 145 B6R0.3 NC[C@@H](O)C(=O)O A39878 [0,1,0,0,0,0|3,0,0]=4 146 B6R0.3 NC[C@H](N)C(=O)O D39929 [0,1,0,0,0,0|3,0,0]=4 147 B6R0.3 NC[C@H](O)C(=O)O S39877 [0,1,0,0,0,0|3,0,0]=4 148 B6R0.3 N[C@@H](CS)C(=O)O A39926 [0,1,0,0,0,0|3,0,0]=4 149 B6R0.3 N[C@H](CCl)C(=O)O A39869 [0,1,0,0,0,0|3,0,0]=4 150 B6R0.3 N[C@H](CCl)C(=O)O A63558 [0,1,0,0,0,0|3,0,0]=4 151 B6R0.3 N[C@H](CS)C(=O)O A37860 [0,1,0,0,0,0|3,0,0]=4 152 B6R0.3 N[C@H](CS)C(=O)O C67456 [0,1,0,0,0,0|3,0,0]=4 153 B6R0.3 N[C@H](CS)C(=O)O C69203 [0,1,0,0,0,0|3,0,0]=4 154 B6R0.3 O=C(O)[C@@H](Br)CBr D39848 [0,1,0,0,0,0|3,0,0]=4 155 B6R0.3 O=C(O)[C@@H](O)CO D38851 [0,1,0,0,0,0|3,0,0]=4 156 B6R0.4 C#CCCC(=O)O P68088 [0,1,0,0,0,0|2,0,1]=4 157 B6R0.4 C#CCNC(N)=O P40179 [0,1,0,0,0,0|2,0,1]=4 158 B6R0.4 C=CCCC(=O)O P37823 [0,1,0,0,0,0|2,0,1]=4 159 B6R0.4 C=CCCC(N)=O P5022 [0,1,0,0,0,0|2,0,1]=4 160 B6R0.4 CC(=O)CCCCl C68599 [0,1,0,0,0,0|1,0,0]=2 161 B6R0.4 CC(=O)NCCN A68626 [0,1,0,0,0,0|2,0,0]=3 162 B6R0.4 CC(=O)NCCO H68625 [0,1,0,0,0,0|2,0,0]=3 163 B6R0.4 CC(=O)OCCBr B67892 [0,1,0,0,0,0|2,0,0]=3 164 B6R0.4 CC(C)=CCCBr B0351 [0,1,0,0,0,0|2,0,1]=4 165 B6R0.4 CC(C)=CCC[Mg+] M31885 [0,1,0,0,0,0|2,0,1]=4 166 B6R0.4 CC(C)CCCO M67872 [0,1,0,0,0,0|2,0,1]=4 167 B6R0.4 CCCCC(=N)N P41343 [0,1,0,0,0,0|3,0,0]=4 168 B6R0.4 CCCCC(=O)[O-] S38573 [0,1,0,0,0,0|2,0,0]=3 169 B6R0.4 CCCOC(N)=O P40264 [0,1,0,0,0,0|2,0,0]=3 170 B6R0.4 CN(C)CCCBr B40430 [0,1,0,0,0,0|3,0,0]=4 171 B6R0.4 CN(C)CCCCl C69241 [0,1,0,0,0,0|3,0,0]=4 172 B6R0.4 CNCCC(=O)O M40350 [0,1,0,0,0,0|2,0,0]=3 173 B6R0.4 CNCCN(C)C T41392 [0,1,0,0,0,0|3,0,0]=4 174 B6R0.4 COC=CC(C)=O M41222 [0,1,0,0,0,0|0,1,1]=3 175 B6R0.4 COCCC(=O)O M40255 [0,1,0,0,0,0|1,1,0]=3 176 B6R0.4 N#CCCC(=O)O C69146 [0,1,0,0,0,0|2,0,1]=4 177 B6R0.4 NCCCC(N)=O A40304 [0,1,0,0,0,0|2,0,0]=3 178 B6R0.4 O=C(O)CCCBr B39154 [0,1,0,0,0,0|2,0,0]=3 179 B6R0.4 O=C(O)CCCCl C40232 [0,1,0,0,0,0|2,0,0]=3 180 B6R0.4 O=C(O)\C=C\CBr B37272 [0,1,0,0,0,0|2,0,1]=4 181 B6R0.5 CCCS(N)(=O)=O P39891 [0,1,0,0,0,0|3,0,0]=4 182 B6R0.5 CCC[N+](C)(C)C T43586 [0,1,0,0,0,0|3,0,0]=4 183 B6R0.5 CNCC(C)(C)O M40445 [0,1,0,0,0,0|1,0,2]=4 184 B6R0.5 COCC(C)(C)O M40434 [0,1,0,0,0,0|0,1,2]=4 185 B6R0.5 CS(=O)(=O)CC#N M61296 [0,1,0,0,0,0|3,0,0]=4 186 B6R0.5 CS(=O)(=O)CCBr M62603 [0,1,0,0,0,0|3,0,0]=4 187 B6R0.5 CS(=O)(=O)CCN M37292 [0,1,0,0,0,0|3,0,0]=4 188 B6R1.2 Br[C@H]1CCNC1 B40246 [0,0,0,1,0,0|2,0,1]=4 189 B6R1.2 Br[C@H]1CCOC1 B0393 [0,0,0,1,0,0|1,1,1]=4 190 B6R1.2 CC1=CSC=N1 M24933 [0,0,0,1,0,0|1,0,2]=4 191 B6R1.2 CC1=NCCC1 M41239 [0,0,0,1,0,0|2,0,0]=3 192 B6R1.2 C[C@@H]1CCCN1 M23610 [0,0,0,1,0,0|2,0,1]=4 193 B6R1.2 C[C@@H]1CCNC1 M22540 [0,0,0,1,0,0|2,0,1]=4 194 B6R1.2 C[C@H]1CCCN1 M21836 [0,0,0,1,0,0|2,0,1]=4 195 B6R1.2 C[C@H]1CCCN1 M24199 [0,0,0,1,0,0|2,0,1]=4 196 B6R1.2 C[C@H]1CCCN1 M24435 [0,0,0,1,0,0|2,0,1]=4 197 B6R1.2 C[C@H]1CCNC1 M22012 [0,0,0,1,0,0|2,0,1]=4 198 B6R1.2 C[C@H]1CCNC1 M69520 [0,0,0,1,0,0|2,0,1]=4 199 B6R1.2 F[C@@H]1CCNC1 F7494 [0,0,0,1,0,0|2,0,1]=4 200 B6R1.2 F[C@H]1CCNC1 F0136 [0,0,0,1,0,0|2,0,1]=4 201 B6R1.2 F[C@H]1CCNC1 F7493 [0,0,0,1,0,0|2,0,1]=4 202 B6R1.2 IC1CCCC1 I20419 [0,0,0,1,0,0|2,0,1]=4 203 B6R1.2 I[C@@H]1CCOC1 I1538 [0,0,0,1,0,0|1,1,1]=4 204 B6R1.2 I[C@H]1CCOC1 I0392 [0,0,0,1,0,0|1,1,1]=4 205 B6R1.2 I[C@H]1CCOC1 I1672 [0,0,0,1,0,0|1,1,1]=4 206 B6R1.2 NC1=NCCC1 D38561 [0,0,0,1,0,0|3,0,0]=4 207 B6R1.2 N[C@@H]1CCNC1 P16877 [0,0,0,1,0,0|2,0,1]=4 208 B6R1.2 N[C@@H]1CCNC1 P16878 [0,0,0,1,0,0|2,0,1]=4 209 B6R1.2 N[C@@H]1CCOC1 A7431 [0,0,0,1,0,0|1,1,1]=4 210 B6R1.2 N[C@@H]1CCOC1 X16388 [0,0,0,1,0,0|1,1,1]=4 211 B6R1.2 N[C@H]1CCNC1 P16879 [0,0,0,1,0,0|2,0,1]=4 212 B6R1.2 N[C@H]1CCNC1 P68854 [0,0,0,1,0,0|2,0,1]=4 213 B6R1.2 N[C@H]1CCOC1 A0023 [0,0,0,1,0,0|1,1,1]=4 214 B6R1.2 N[C@H]1CCOC1 A7432 [0,0,0,1,0,0|1,1,1]=4 215 B6R1.2 N[C@H]1CCOC1 T40344 [0,0,0,1,0,0|1,1,1]=4 216 B6R1.2 N[C@H]1CCOC1 X22238 [0,0,0,1,0,0|1,1,1]=4 217 B6R1.2 O=C1C=CCC1 C26583 [0,0,0,1,0,0|1,0,1]=3 218 B6R1.2 O=C1C=CCO1 F5673 [0,0,0,1,0,0|2,0,1]=4 219 B6R1.2 O=C1C=CSN1 T60536 [0,0,0,1,0,0|1,0,2]=4 220 B6R1.2 O=C1CC=CC1 C19712 [0,0,0,1,0,0|1,0,1]=3 221 B6R1.2 O=C1CC=NN1 P39834 [0,0,0,1,0,0|2,0,1]=4 222 B6R1.2 O=C1CCNC1 P0198 [0,0,0,1,0,0|1,0,0]=2 223 B6R1.2 O=C1CCNN1 P39917 [0,0,0,1,0,0|2,0,0]=3 224 B6R1.2 O=C1CCOC1 X0391 [0,0,0,1,0,0|0,1,0]=2 225 B6R1.2 O=C1CCSC1 D10906 [0,0,0,1,0,0|0,0,0]=1 226 B6R1.2 O=C1NCCN1 K62398 [0,0,0,1,0,0|3,0,0]=4 227 B6R1.2 O=C1NCCS1 T39859 [0,0,0,1,0,0|3,0,0]=4 228 B6R1.2 O[C@@H]1CCNC1 H7458 [0,0,0,1,0,0|1,0,2]=4 229 B6R1.2 O[C@@H]1CCNC1 P4643 [0,0,0,1,0,0|1,0,2]=4 230 B6R1.2 O[C@@H]1CCOC1 H7563 [0,0,0,1,0,0|0,1,2]=4 231 B6R1.2 O[C@H]1CCNC1 H0275 [0,0,0,1,0,0|1,0,2]=4 232 B6R1.2 O[C@H]1CCNC1 H7496 [0,0,0,1,0,0|1,0,2]=4 233 B6R1.2 O[C@H]1CCNC1 P0679 [0,0,0,1,0,0|1,0,2]=4 234 B6R1.2 O[C@H]1CCOC1 H0466 [0,0,0,1,0,0|0,1,2]=4 235 B6R1.2 O[C@H]1CCOC1 H10322 [0,0,0,1,0,0|0,1,2]=4 236 B6R1.2 [Mg+][C@H]1CCOC1 T2962 [0,0,0,1,0,0|1,1,1]=4 237 B6R1.3 CNCC1CC1 C25333 [0,0,0,1,0,0|2,0,1]=4 238 B6R1.5 CC1CC(=O)C1 M17286 [0,0,0,1,0,0|1,0,0]=2 239 B6R1.5 CC1CC(N)C1 M41317 [0,0,0,1,0,0|2,0,1]=4 240 B6R1.5 CN1CC(N)C1 M0108 [0,0,0,1,0,0|2,0,1]=4 241 B6R1.5 CN1CC(O)C1 H0109 [0,0,0,1,0,0|1,0,2]=4 242 B6R1.5 NC1CC(=O)C1 A0660 [0,0,0,1,0,0|2,0,0]=3 243 B6R1.5 O=C1CC(Br)C1 B8012 [0,0,0,1,0,0|2,0,0]=3 244 B6R1.5 O=C1CC(F)C1 F13109 [0,0,0,1,0,0|2,0,0]=3 245 B6R1.5 O=C1CC(O)C1 H10121 [0,0,0,1,0,0|2,0,0]=3 246 B6R1.10 CC1(C)CNC1 D11454 [0,0,0,1,0,0|2,0,1]=4 247 B6R1.10 CC1(F)CNC1 F11719 [0,0,0,1,0,0|2,0,1]=4 248 B6R1.10 CC1(N)CCC1 M15665 [0,0,0,1,0,0|2,0,1]=4 249 B6R1.10 CC1(N)CCC1 M15666 [0,0,0,1,0,0|2,0,1]=4 250 B6R1.10 CC1(N)CCC1 M6467 [0,0,0,1,0,0|2,0,1]=4 251 B6R1.10 CC1(N)CNC1 A10361 [0,0,0,1,0,0|2,0,1]=4 252 B6R1.10 CC1(N)COC1 M5614 [0,0,0,1,0,0|1,1,1]=4 253 B6R1.10 CC1(N)COC1 M7167 [0,0,0,1,0,0|1,1,1]=4 254 B6R1.10 CC1(N)CSC1 M30085 [0,0,0,1,0,0|1,0,1]=3 255 B6R1.10 CC1(O)CNC1 H0307 [0,0,0,1,0,0|1,0,2]=4 256 B6R1.10 CC1(O)COC1 M6651 [0,0,0,1,0,0|0,1,2]=4 257 B6R1.10 CC1(O)CSC1 M29793 [0,0,0,1,0,0|0,0,2]=3 258 B6R1.10 O=S1(=O)CCC1 T5974 [0,0,0,1,0,0|3,0,0]=4 259 B6R1.11 C[C@@H](N)C1CC1 C61147 [0,0,0,1,0,0|2,0,1]=4 260 B6R1.11 C[C@H](N)C1CC1 C41318 [0,0,0,1,0,0|2,0,1]=4 261 B6R1.11 N=C(N)C1CC1 C1448 [0,0,0,1,0,0|3,0,0]=4 262 B6R1.11 O=C(O)C1CC1 C69104 [0,0,0,1,0,0|2,0,0]=3 263 B3R0.1 CCCN P62456 [2,0,0,0,0,0|1,0,1]=4 264 B3R0.1 CCNC M39932 [2,0,0,0,0,0|1,0,0]=3 265 B3R0.1 CCON E60797 [2,0,0,0,0,0|1,1,0]=4 266 B3R0.2 C=C(C)[Mg+] K5651 [2,0,0,0,0,0|1,0,1]=4 267 B3R0.2 CC(=O)O F69263 [2,0,0,0,0,0|0,1,0]=3 268 B3R0.2 CC(=O)[O-] C69398 [2,0,0,0,0,0|0,1,0]=3 269 B3R0.2 CC(=O)[O-] M67642 [2,0,0,0,0,0|0,1,0]=3 270 B3R0.2 CC(=O)[O-] N62590 [2,0,0,0,0,0|0,1,0]=3 271 B3R0.2 CC(=O)[O-] P67455 [2,0,0,0,0,0|0,1,0]=3 272 B3R0.2 CC(=O)[O-] R62611 [2,0,0,0,0,0|0,1,0]=3 273 B3R0.2 CC(=O)[O-] S62515 [2,0,0,0,0,0|0,1,0]=3 274 B3R0.2 CC(C)N P39142 [2,0,0,0,0,0|1,0,1]=4 275 B3R0.2 C[S+](C)C T68118 [2,0,0,0,0,0|2,0,0]=4 276 B3R0.2 C[S@](=O)[O-] S60840 [2,0,0,0,0,0|1,1,0]=4 277 B3R0.2 NC(=S)S A39756 [2,0,0,0,0,0|1,1,0]=4 278 B3R0.2 O=C([O-])[O-] S60755 [2,0,0,0,0,0|1,1,0]=4 279 B5R0.3 C#CC(=O)OC M40108 [1,1,0,0,0,0|0,0,2]=4 280 B5R0.3 C=C(CBr)CBr B36829 [1,1,0,0,0,0|2,0,0]=4 281 B5R0.3 C=C(CCl)CCl C10867 [1,1,0,0,0,0|2,0,0]=4 282 B5R0.3 C=C(CO)CO M5145 [1,1,0,0,0,0|1,1,0]=4 283 B5R0.3 C=CC(=O)NC M37664 [1,1,0,0,0,0|0,0,2]=4 284 B5R0.3 CCC(=N)NO H39883 [1,1,0,0,0,0|1,0,1]=4 285 B5R0.3 CCC(=O)CN A32390 [1,1,0,0,0,0|0,0,0]=2 286 B5R0.3 CCC(=O)CO H36713 [1,1,0,0,0,0|0,0,0]=2 287 B5R0.3 CCC(N)CC P40440 [1,1,0,0,0,0|1,0,1]=4 288 B5R0.3 CC[C@@H](N)CO A39144 [1,1,0,0,0,0|1,0,1]=4 289 B5R0.3 CC[C@@H](O)CO B39955 [1,1,0,0,0,0|0,0,2]=4 290 B5R0.3 CC[C@H](N)CO A39145 [1,1,0,0,0,0|1,0,1]=4 291 B5R0.3 CC[C@H](O)CO B39956 [1,1,0,0,0,0|0,0,2]=4 292 B5R0.3 CNC(=O)CBr B60913 [1,1,0,0,0,0|1,0,0]=3 293 B5R0.3 CNC(=O)CCl C67921 [1,1,0,0,0,0|1,0,0]=3 294 B5R0.3 COC(=O)CN M69126 [1,1,0,0,0,0|0,1,0]=3 295 B5R0.3 COC(=O)CO M67586 [1,1,0,0,0,0|0,1,0]=3 296 B5R0.3 CSC(=N)NN M5959 [1,1,0,0,0,0|2,0,0]=4 297 B5R0.3 NNC(=O)CO H32091 [1,1,0,0,0,0|1,1,0]=4 298 B5R0.3 O=C(CCl)CCl D4849 [1,1,0,0,0,0|1,0,0]=3 299 B5R0.4 CCS(N)(=O)=O E39787 [1,1,0,0,0,0|2,0,0]=4 300 B5R0.4 CNS(C)(=O)=O M39134 [1,1,0,0,0,0|2,0,0]=4 301 B5R0.4 COS(C)(=O)=O M67643 [1,1,0,0,0,0|1,1,0]=4 302 B5R0.5 CC(=O)C(=O)[O-] C43424 [1,1,0,0,0,0|0,1,1]=4 303 B5R0.5 CC(C)C(=N)N B40303 [1,1,0,0,0,0|2,0,0]=4 304 B5R0.5 CC(C)C(N)=O I4848 [1,1,0,0,0,0|1,0,0]=3 305 B5R0.5 CC(C)C(N)=S M3101 [1,1,0,0,0,0|1,1,0]=4 306 B5R0.5 CC(C)[S@](=O)[O-] S66891 [1,1,0,0,0,0|2,0,0]=4 307 B5R0.5 CC(O)C(=O)[O-] C60888 [1,1,0,0,0,0|1,0,0]=3 308 B5R0.5 CN(N)C(N)=O M1991 [1,1,0,0,0,0|2,0,0]=4 309 B5R0.5 C[C@@H](Cl)C(=O)O C60901 [1,1,0,0,0,0|1,0,0]=3 310 B5R0.5 C[C@@H](N)C(N)=O A69602 [1,1,0,0,0,0|1,0,0]=3 311 B5R0.5 C[C@@H](O)C(N)=O H68918 [1,1,0,0,0,0|1,0,0]=3 312 B5R0.5 C[C@@H](O)[C@@H](C)O B39957 [1,1,0,0,0,0|0,0,2]=4 313 B5R0.5 C[C@H](N)C(=O)O A39925 [1,1,0,0,0,0|1,0,0]=3 314 B5R0.5 C[C@H](N)C(=O)O A60902 [1,1,0,0,0,0|1,0,0]=3 315 B5R0.5 C[C@H](O)[C@H](C)O B39958 [1,1,0,0,0,0|0,0,2]=4 316 B5R0.2 C=CCCCBr B41237 [1,1,0,0,0,0|1,0,1]=4 317 B5R0.2 C=CCCCCl C41238 [1,1,0,0,0,0|1,0,1]=4 318 B5R0.2 C=CCCCO P36921 [1,1,0,0,0,0|1,0,1]=4 319 B5R0.2 CNCCCCl C39954 [1,1,0,0,0,0|1,0,1]=4 320 B5R0.2 CNCCCO M36844 [1,1,0,0,0,0|1,0,1]=4 321 B5R0.2 CNCCOC M23409 [1,1,0,0,0,0|0,1,1]=4 322 B5R0.2 COCCCBr B68335 [1,1,0,0,0,0|0,1,1]=4 323 B5R0.2 COCCCO M69411 [1,1,0,0,0,0|0,1,1]=4 324 B7R0.2 CC(C)NC(=O)CCl P40378 [0,2,0,0,0,0|2,0,0]=4 325 B7R0.2 CC(C)OC(=O)CO I38145 [0,2,0,0,0,0|2,0,0]=4 326 B7R0.2 CC(C=O)=CN(C)C D41498 [0,2,0,0,0,0|1,0,1]=4 327 B7R0.2 CCC(=O)CC(C)=O H69646 [0,2,0,0,0,0|1,0,0]=3 328 B7R0.2 CCC(=O)OC(C)=O A41227 [0,2,0,0,0,0|1,0,1]=4 329 B7R0.2 CC[C@H](C)CC(=O)O M41552 [0,2,0,0,0,0|2,0,0]=4 330 B7R0.2 CC[C@H](N)CC(=O)O A69512 [0,2,0,0,0,0|2,0,0]=4 331 B7R0.2 COC(=O)C=C(C)C M41461 [0,2,0,0,0,0|1,0,1]=4 332 B7R0.2 COC(=O)CC(=O)Cl M40174 [0,2,0,0,0,0|1,1,0]=4 333 B7R0.2 COC(=O)CC(=O)O M37882 [0,2,0,0,0,0|1,1,0]=4 334 B7R0.2 COC(=O)CC(=O)[O-] P67199 [0,2,0,0,0,0|1,1,0]=4 335 B7R0.2 COC(=O)C[C@@H](C)N M41333 [0,2,0,0,0,0|1,0,0]=3 336 B7R0.2 COC(=O)C[C@@H](C)O M68364 [0,2,0,0,0,0|1,0,0]=3 337 B7R0.2 COC(=O)C[C@H](C)O M37970 [0,2,0,0,0,0|1,0,0]=3 338 B7R0.2 COC(=O)\C=C(\C)N M68908 [0,2,0,0,0,0|1,0,1]=4 339 B7R0.2 NC[C@@H](O)CC(=O)O A32052 [0,2,0,0,0,0|2,0,0]=4 340 B7R0.2 NC[C@H](O)CC(=O)O A67723 [0,2,0,0,0,0|2,0,0]=4 341 B7R0.2 N[C@@H](CO)CC(=O)O A38154 [0,2,0,0,0,0|2,0,0]=4 342 B7R0.3 C#CCNC(=O)CBr B2431 [0,2,0,0,0,0|1,0,1]=4 343 B7R0.3 C=CCOC(=O)CI P7846 [0,2,0,0,0,0|1,0,1]=4 344 B7R0.3 CCCCC(=O)NN P40425 [0,2,0,0,0,0|2,0,0]=4 345 B7R0.3 CCCOC(=O)OC M40388 [0,2,0,0,0,0|1,0,0]=3 346 B7R0.3 CNCCC(=O)OC M40412 [0,2,0,0,0,0|1,0,0]=3 347 B7R0.3 COC(=N)CCCCl M40379 [0,2,0,0,0,0|2,0,0]=4 348 B7R0.3 COC(=O)C=CCBr M37461 [0,2,0,0,0,0|1,0,1]=4 349 B7R0.3 COC(=O)CCCBr M39189 [0,2,0,0,0,0|1,0,0]=3 350 B7R0.3 COC(=O)CCCCl M60517 [0,2,0,0,0,0|1,0,0]=3 351 B7R0.3 COC(=O)CCCN M32376 [0,2,0,0,0,0|1,0,0]=3 352 B7R0.3 COC(=O)CN=[N+]=[N-] M3461 [0,2,0,0,0,0|2,0,0]=4 353 B7R0.3 COC(=O)CNC=O M40228 [0,2,0,0,0,0|1,0,1]=4 354 B7R0.3 COC(=O)\C=C\CBr M41176 [0,2,0,0,0,0|1,0,1]=4 355 B7R0.3 COC=CC(=O)OC M39186 [0,2,0,0,0,0|0,1,1]=4 356 B7R0.3 CO\C=C\C(=O)OC M41228 [0,2,0,0,0,0|0,1,1]=4 357 B7R0.5 CC(C)C(=O)CC#N M43378 [0,2,0,0,0,0|2,0,0]=4 358 B7R0.5 CCC=C(C)C(=O)O M39198 [0,2,0,0,0,0|1,0,1]=4 359 B7R0.5 CCC[C@@H](N)C(=O)O N40406 [0,2,0,0,0,0|2,0,0]=4 360 B7R0.5 CCC[C@H](O)C(=O)O H40390 [0,2,0,0,0,0|2,0,0]=4 361 B7R0.5 CCOC(=O)C(C)=O E60800 [0,2,0,0,0,0|0,1,1]=4 362 B7R0.5 CCOC(=O)[C@@H](C)N A39194 [0,2,0,0,0,0|2,0,0]=4 363 B7R0.5 CCOC(=O)[C@@H](C)O E68607 [0,2,0,0,0,0|2,0,0]=4 364 B7R0.5 CCOC(=O)[C@H](C)F E41270 [0,2,0,0,0,0|2,0,0]=4 365 B7R0.5 CCOC(=O)[C@H](C)S E40385 [0,2,0,0,0,0|2,0,0]=4 366 B7R0.5 CC\C=C(/C)C(=O)O M41462 [0,2,0,0,0,0|1,0,1]=4 367 B7R0.5 COC[C@@H](N)C(=O)O A40353 [0,2,0,0,0,0|1,1,0]=4 368 B7R0.5 COC[C@@H](N)C(=O)O A61058 [0,2,0,0,0,0|1,1,0]=4 369 B7R0.5 COC[C@H](Br)C(=O)O B40233 [0,2,0,0,0,0|1,1,0]=4 370 B7R0.5 COC[C@H](N)C(=O)O A40354 [0,2,0,0,0,0|1,1,0]=4 371 B7R0.5 COC[C@H](N)C(=O)O A67760 [0,2,0,0,0,0|1,1,0]=4 372 B7R0.5 NCC[C@@H](N)C(=O)O D40355 [0,2,0,0,0,0|2,0,0]=4 373 B7R0.5 NCC[C@H](F)C(=O)O A63044 [0,2,0,0,0,0|2,0,0]=4 374 B7R0.5 NCC[C@H](N)C(=O)O D37858 [0,2,0,0,0,0|2,0,0]=4 375 B7R0.5 NCC[C@H](N)C(=O)O D68313 [0,2,0,0,0,0|2,0,0]=4 376 B7R0.5 NCC[C@H](O)C(=O)O A39157 [0,2,0,0,0,0|2,0,0]=4 377 B7R0.5 N[C@@H](CCBr)C(=O)O A37762 [0,2,0,0,0,0|2,0,0]=4 378 B7R0.5 N[C@@H](CCO)C(=O)O A68603 [0,2,0,0,0,0|2,0,0]=4 379 B7R0.5 N[C@@H](CCS)C(=O)O H68345 [0,2,0,0,0,0|2,0,0]=4 380 B7R0.5 N[C@H](CCO)C(=O)O A68363 [0,2,0,0,0,0|2,0,0]=4 381 B7R0.5 N[C@H](CCS)C(=O)O A66150 [0,2,0,0,0,0|2,0,0]=4 382 B7R0.7 CC#CC(=O)OCC E36835 [0,2,0,0,0,0|1,0,1]=4 383 B7R0.7 CCNC(=O)NCC D40424 [0,2,0,0,0,0|2,0,0]=4 384 B7R0.7 CCOC(=O)CCBr E39188 [0,2,0,0,0,0|2,0,0]=4 385 B7R0.7 CCOC(=O)CCI E41273 [0,2,0,0,0,0|2,0,0]=4 386 B7R0.7 CCOC(=O)CCO E36682 [0,2,0,0,0,0|2,0,0]=4 387 B7R0.7 CCOC(=O)CNC S69399 [0,2,0,0,0,0|1,0,0]=3 388 B7R0.7 CCOC(=O)CNN E67459 [0,2,0,0,0,0|2,0,0]=4 389 B7R0.7 CCOC(=O)CSC E40386 [0,2,0,0,0,0|0,0,0]=2 390 B7R0.7 CCOC(=O)OCCl C38646 [0,2,0,0,0,0|2,0,0]=4 391 B7R0.7 COCC(=O)COC D40391 [0,2,0,0,0,0|0,1,0]=3 392 B7R0.7 O=C(CCCl)CCCl D67616 [0,2,0,0,0,0|2,0,0]=4 393 B7R0.10 CCC(=O)C(=O)CC H41459 [0,2,0,0,0,0|1,0,1]=4 394 B7R0.10 CCC(=O)N(C)OC M40411 [0,2,0,0,0,0|1,1,0]=4 395 B7R0.10 CC[C@@H](N)C(=O)OC M61982 [0,2,0,0,0,0|1,0,0]=3 396 B7R0.10 CC[C@H](Br)C(=O)OC M68973 [0,2,0,0,0,0|1,0,0]=3 397 B7R0.10 CC[C@H](N)C(=O)OC M40408 [0,2,0,0,0,0|1,0,0]=3 398 B7R0.10 CC[C@H](N)C(=O)OC M41330 [0,2,0,0,0,0|1,0,0]=3 399 B7R0.10 CC[C@H](N)C(=O)OC M41334 [0,2,0,0,0,0|1,0,0]=3 400 B7R0.10 CN[C@@H](C)C(=O)OC M62351 [0,2,0,0,0,0|1,0,0]=3 401 B7R0.10 COC(=O)C(=O)CBr M2726 [0,2,0,0,0,0|0,1,1]=4 402 B7R0.10 COC(=O)[C@@H](Br)CO M40234 [0,2,0,0,0,0|2,0,0]=4 403 B7R0.10 COC(=O)[C@@H](C)CBr M41268 [0,2,0,0,0,0|2,0,0]=4 404 B7R0.10 COC(=O)[C@@H](C)CO M25480 [0,2,0,0,0,0|2,0,0]=4 405 B7R0.10 COC(=O)[C@@H](Cl)CCl M69066 [0,2,0,0,0,0|2,0,0]=4 406 B7R0.10 COC(=O)[C@@H](F)CO M60918 [0,2,0,0,0,0|2,0,0]=4 407 B7R0.10 COC(=O)[C@@H](N)CO M68693 [0,2,0,0,0,0|2,0,0]=4 408 B7R0.10 COC(=O)[C@@H](N)CO S64541 [0,2,0,0,0,0|2,0,0]=4 409 B7R0.10 COC(=O)[C@@H](O)CN M61501 [0,2,0,0,0,0|2,0,0]=4 410 B7R0.10 COC(=O)[C@@H](O)CO M40259 [0,2,0,0,0,0|2,0,0]=4 411 B7R0.10 COC(=O)[C@H](C)CO M40393 [0,2,0,0,0,0|2,0,0]=4 412 B7R0.10 COC(=O)[C@H](N)CCl M69012 [0,2,0,0,0,0|2,0,0]=4 413 B7R0.10 COC(=O)[C@H](N)CS M69349 [0,2,0,0,0,0|2,0,0]=4 414 B7R0.10 COC(=O)[C@H](O)CO M40258 [0,2,0,0,0,0|2,0,0]=4 415 B7R0.10 CON(C)C(=O)CCl C40248 [0,2,0,0,0,0|1,1,0]=4 416 B7R0.9 CC(=O)O[Si](C)(C)C T40435 [0,2,0,0,0,0|2,0,0]=4 417 B7R0.9 CC(C)(N)CC(=O)O A40410 [0,2,0,0,0,0|2,0,0]=4 418 B7R0.9 CC(C)(O)CC(=O)[O-] C39647 [0,2,0,0,0,0|2,0,0]=4 419 B7R0.9 CS(=O)(=O)CC(=O)O M37911 [0,2,0,0,0,0|1,0,1]=4 420 B7R0.16 CC(C)[C@@H](N)C(=O)O A60652 [0,2,0,0,0,0|2,0,0]=4 421 B7R0.16 CC(C)[C@@H](O)C(=O)O H64151 [0,2,0,0,0,0|2,0,0]=4 422 B7R0.16 CC(C)[C@H](O)C(=O)O H40392 [0,2,0,0,0,0|2,0,0]=4 423 B7R0.16 CC(O)C(N)C(=O)O T61081 [0,2,0,0,0,0|2,0,0]=4 424 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A67434 [0,2,0,0,0,0|2,0,0]=4 425 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O A40309 [0,2,0,0,0,0|2,0,0]=4 426 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O A68604 [0,2,0,0,0,0|2,0,0]=4 427 B7R0.13 CC(=O)C(C)(C)C#N D9183 [0,2,0,0,0,0|2,0,0]=4 428 B7R0.13 CC[C@@](C)(N)C(=O)O K69340 [0,2,0,0,0,0|2,0,0]=4 429 B7R0.13 CC[C@](C)(N)C(=O)O K68055 [0,2,0,0,0,0|2,0,0]=4 430 B7R0.15 CCC(CC)C(=O)[O-] M43580 [0,2,0,0,0,0|2,0,0]=4 431 B7R0.4 C#CCCCC(=O)O H43301 [0,2,0,0,0,0|2,0,0]=4 432 B7R0.4 CC(=O)CCCCBr B41532 [0,2,0,0,0,0|1,0,0]=3 433 B7R0.4 CC(=O)OCCCBr B41266 [0,2,0,0,0,0|1,0,0]=3 434 B7R0.4 CC(=O)OCCCCl C39190 [0,2,0,0,0,0|1,0,0]=3 435 B7R0.4 CCCCOC(N)=O B39165 [0,2,0,0,0,0|2,0,0]=4 436 B7R0.4 CCCOCC(=O)O P40387 [0,2,0,0,0,0|1,1,0]=4 437 B7R0.4 CCC\C=C\C(=O)O H41460 [0,2,0,0,0,0|2,0,0]=4 438 B7R0.4 CNCCCC(=O)O M63276 [0,2,0,0,0,0|2,0,0]=4 439 B7R0.4 COCCCC(=O)O M67387 [0,2,0,0,0,0|1,1,0]=4 440 B7R0.4 COCCNC(N)=O M36648 [0,2,0,0,0,0|1,1,0]=4 441 B7R0.4 COC\C=C\C(=O)O M63576 [0,2,0,0,0,0|1,1,0]=4 442 B7R0.4 N#CCCCC(=O)O C41166 [0,2,0,0,0,0|2,0,0]=4 443 B7R0.4 NC(=O)COCCCl C40247 [0,2,0,0,0,0|1,1,0]=4 444 B7R0.4 O=C(O)CCCCBr B39187 [0,2,0,0,0,0|2,0,0]=4 445 B7R0.4 O=C(O)CCCCCl C39191 [0,2,0,0,0,0|2,0,0]=4 446 B7R0.4 O=C(O)CCCCO H37199 [0,2,0,0,0,0|2,0,0]=4 447 B7R0.4 O=C(O)CNCCO H40270 [0,2,0,0,0,0|2,0,0]=4 448 B7R0.4 O=C(O)COCCCl C40236 [0,2,0,0,0,0|1,1,0]=4 449 B7R0.4 O=C([O-])CCCCO S41306 [0,2,0,0,0,0|2,0,0]=4 450 B7R0.6 C=C(Cl)CSC(C)=O C6230 [0,2,0,0,0,0|1,0,1]=4 451 B7R0.6 CC(=O)CCC(C)=O H64912 [0,2,0,0,0,0|1,0,0]=3 452 B7R0.6 CC(=O)CNC(C)=O X41261 [0,2,0,0,0,0|1,0,0]=3 453 B7R0.6 CC(=O)NN=C(C)C A66607 [0,2,0,0,0,0|2,0,0]=4 454 B7R0.6 CC(=O)NNC(C)C P40426 [0,2,0,0,0,0|2,0,0]=4 455 B7R0.6 CC(=O)\C=C\N(C)C D68911 [0,2,0,0,0,0|1,0,1]=4 456 B7R0.6 CN(C)CCC(=O)O D41335 [0,2,0,0,0,0|2,0,0]=4 457 B7R0.6 O=C(O)CCC(F)F D59737 [0,2,0,0,0,0|2,0,0]=4 458 B7R0.6 O=C([O-])CSC(F)F P64375 [0,2,0,0,0,0|1,0,0]=3 459 B7R0.8 CS(=O)(=O)CCCO M6981 [0,2,0,0,0,0|2,0,0]=4 460 B5R1.2 BrC1CCC1 B23687 [1,0,0,1,0,0|1,0,1]=4 461 B5R1.2 C[C@H]1CCN1 M29512 [1,0,0,1,0,0|1,0,1]=4 462 B5R1.2 IC1CCC1 I23424 [1,0,0,1,0,0|1,0,1]=4 463 B5R1.2 NC1CCC1 C60561 [1,0,0,1,0,0|1,0,1]=4 464 B5R1.2 NC1CSC1 T6025 [1,0,0,1,0,0|1,0,1]=4 465 B5R1.2 O=C1CCC1 C8674 [1,0,0,1,0,0|0,0,0]=2 466 B5R1.2 O=C1CNC1 A1318 [1,0,0,1,0,0|1,0,0]=3 467 B5R1.2 O=C1COC1 O4015 [1,0,0,1,0,0|0,1,0]=3 468 B5R1.2 O=C1CSC1 T6026 [1,0,0,1,0,0|0,0,0]=2 469 B5R1.2 [Mg+]C1CCC1 P5028 [1,0,0,1,0,0|1,0,1]=4 470 B5R1.4 C[C@@H]1C[C@H]1N M40340 [1,0,0,1,0,0|1,0,1]=4 471 B5R1.5 CC1(Br)CC1 B29865 [1,0,0,1,0,0|1,0,1]=4 472 B5R1.5 CC1(N)CC1 M13330 [1,0,0,1,0,0|1,0,1]=4 473 B5R1.5 CC1(O)CC1 M22890 [1,0,0,1,0,0|0,0,2]=4 474 B5R1.1 C1=CCNC1 D40328 [1,0,0,1,0,0|1,0,1]=4 475 B5R1.1 C1CSCN1 T38217 [1,0,0,1,0,0|1,0,0]=3 476 B5R1.1 C1CSCN1 T60563 [1,0,0,1,0,0|1,0,0]=3 477 B7R1.1 BrCC1=CCCC1 B7551 [0,1,0,1,0,0|2,0,0]=4 478 B7R1.1 COC1=NCCC1 M69559 [0,1,0,1,0,0|2,0,0]=4 479 B7R1.1 O=CC1=CCCC1 C69466 [0,1,0,1,0,0|1,0,1]=4 480 B7R1.1 O=CC1CCCC1 C25963 [0,1,0,1,0,0|1,0,1]=4 481 B7R1.2 CC1=CC(=O)CC1 M22783 [0,1,0,1,0,0|1,0,1]=4 482 B7R1.2 CC1=CC(=O)CO1 M41117 [0,1,0,1,0,0|0,1,1]=4 483 B7R1.2 CC1=CSC(C)=N1 D41174 [0,1,0,1,0,0|1,0,1]=4 484 B7R1.2 CC1=NNC(=O)C1 M68628 [0,1,0,1,0,0|2,0,0]=4 485 B7R1.2 CN1CCC(=O)C1 M5444 [0,1,0,1,0,0|1,0,0]=3 486 B7R1.2 C[C@@H]1CNC(=O)C1 P22910 [0,1,0,1,0,0|1,0,0]=3 487 B7R1.2 C[C@@H]1COC(=O)N1 M32194 [0,1,0,1,0,0|2,0,0]=4 488 B7R1.2 C[C@H]1CCC(=O)N1 M61805 [0,1,0,1,0,0|2,0,0]=4 489 B7R1.2 C[C@H]1COC(=O)N1 M40226 [0,1,0,1,0,0|2,0,0]=4 490 B7R1.2 NC1=NC(=O)CS1 A2444 [0,1,0,1,0,0|1,0,1]=4 491 B7R1.2 NC1=NC(=O)CS1 A67692 [0,1,0,1,0,0|1,0,1]=4 492 B7R1.2 N[C@@H]1CNC(=O)C1 A11620 [0,1,0,1,0,0|2,0,0]=4 493 B7R1.2 N[C@@H]1CNC(=O)C1 A20556 [0,1,0,1,0,0|2,0,0]=4 494 B7R1.2 N[C@@H]1CNC(=O)C1 A24834 [0,1,0,1,0,0|2,0,0]=4 495 B7R1.2 N[C@@H]1CNC(=O)C1 P21713 [0,1,0,1,0,0|2,0,0]=4 496 B7R1.2 N[C@@H]1COC(=O)C1 A40337 [0,1,0,1,0,0|2,0,0]=4 497 B7R1.2 N[C@H]1CNC(=O)C1 A27147 [0,1,0,1,0,0|2,0,0]=4 498 B7R1.2 N[C@H]1COC(=O)C1 A37707 [0,1,0,1,0,0|2,0,0]=4 499 B7R1.2 O=C1CCC(=O)C1 C13761 [0,1,0,1,0,0|1,0,0]=3 500 B7R1.2 O=C1CC[C@H](O)C1 H22750 [0,1,0,1,0,0|1,0,0]=3 501 B7R1.2 O=C1CSC(=O)N1 T69276 [0,1,0,1,0,0|1,0,1]=4 502 B7R1.2 O=C1CSC(=S)N1 T68348 [0,1,0,1,0,0|1,0,1]=4 503 B7R1.2 O=C1C[C@@H](O)CN1 H22487 [0,1,0,1,0,0|2,0,0]=4 504 B7R1.2 O=C1C[C@@H](S)CN1 M12154 [0,1,0,1,0,0|2,0,0]=4 505 B7R1.2 O=C1C[C@H](O)CN1 H15629 [0,1,0,1,0,0|2,0,0]=4 506 B7R1.2 O=C1C[C@H](O)CN1 H38056 [0,1,0,1,0,0|2,0,0]=4 507 B7R1.3 BrC1CCSCC1 B31817 [0,1,0,1,0,0|1,0,1]=4 508 B7R1.3 C=C1CCNCC1 M19855 [0,1,0,1,0,0|2,0,0]=4 509 B7R1.3 C=C1CCOCC1 M23324 [0,1,0,1,0,0|1,1,0]=4 510 B7R1.3 CC1=CCCNC1 M12102 [0,1,0,1,0,0|2,0,0]=4 511 B7R1.3 CC1=CCNCC1 M26826 [0,1,0,1,0,0|2,0,0]=4 512 B7R1.3 IC1CCSCC1 I31818 [0,1,0,1,0,0|1,0,1]=4 513 B7R1.3 NC1CCSCC1 T22381 [0,1,0,1,0,0|1,0,1]=4 514 B7R1.3 NC1CCSCC1 T5312 [0,1,0,1,0,0|1,0,1]=4 515 B7R1.3 O=C1C=CCCN1 D67780 [0,1,0,1,0,0|1,0,1]=4 516 B7R1.3 O=C1C=CCOC1 P26982 [0,1,0,1,0,0|0,1,1]=4 517 B7R1.3 O=C1CCCCN1 P69632 [0,1,0,1,0,0|1,0,0]=3 518 B7R1.3 O=C1CCCNC1 P1523 [0,1,0,1,0,0|1,0,0]=3 519 B7R1.3 O=C1CCCNC1 P31811 [0,1,0,1,0,0|1,0,0]=3 520 B7R1.3 O=C1CCCOC1 T7026 [0,1,0,1,0,0|0,1,0]=3 521 B7R1.3 O=C1CCCSC1 T1776 [0,1,0,1,0,0|0,0,0]=2 522 B7R1.3 O=C1CCNCC1 P23503 [0,1,0,1,0,0|1,0,0]=3 523 B7R1.3 O=C1CCOCC1 T4632 [0,1,0,1,0,0|0,1,0]=3 524 B7R1.3 O=C1CCSCC1 T6200 [0,1,0,1,0,0|0,0,0]=2 525 B7R1.3 O=C1CNCCN1 P10419 [0,1,0,1,0,0|1,0,0]=3 526 B7R1.3 O=C1COCCN1 M7700 [0,1,0,1,0,0|0,1,0]=3 527 B7R1.3 O=C1COCCO1 D38663 [0,1,0,1,0,0|0,1,0]=3 528 B7R1.3 O=C1CSCCN1 T40230 [0,1,0,1,0,0|0,0,0]=2 529 B7R1.3 O=S1CCNCC1 T5787 [0,1,0,1,0,0|2,0,0]=4 530 B7R1.3 OC1CCSCC1 H31816 [0,1,0,1,0,0|0,0,2]=4 531 B7R1.3 [Mg+]C1CCSCC1 T31824 [0,1,0,1,0,0|1,0,1]=4 532 B7R1.4 CN1CCCC1=S M6872 [0,1,0,1,0,0|1,1,0]=4 533 B7R1.4 CN1CCNC1=O M40241 [0,1,0,1,0,0|2,0,0]=4 534 B7R1.4 CN1N=CCC1=O M40183 [0,1,0,1,0,0|2,0,0]=4 535 B7R1.4 C[C@@H]1OCCC1=O M41223 [0,1,0,1,0,0|0,1,0]=3 536 B7R1.4 C[C@H]1CCCC1=O M41458 [0,1,0,1,0,0|1,0,0]=3 537 B7R1.4 C[C@H]1CCNC1=O M41257 [0,1,0,1,0,0|2,0,0]=4 538 B7R1.4 C[C@H]1CCOC1=O M41224 [0,1,0,1,0,0|2,0,0]=4 539 B7R1.4 NN1CCCC1=O A22230 [0,1,0,1,0,0|2,0,0]=4 540 B7R1.4 N[C@@H]1CCNC1=O A40242 [0,1,0,1,0,0|2,0,0]=4 541 B7R1.4 N[C@@H]1CCNC1=O A62971 [0,1,0,1,0,0|2,0,0]=4 542 B7R1.4 N[C@@H]1CCOC1=O H68344 [0,1,0,1,0,0|2,0,0]=4 543 B7R1.4 N[C@H]1CCNC1=O A24294 [0,1,0,1,0,0|2,0,0]=4 544 B7R1.4 N[C@H]1CCOC1=O A40300 [0,1,0,1,0,0|2,0,0]=4 545 B7R1.4 N[C@H]1CCOC1=O A40335 [0,1,0,1,0,0|2,0,0]=4 546 B7R1.4 O=C1CCC=C1Br B3409 [0,1,0,1,0,0|1,0,1]=4 547 B7R1.4 O=C1CCC=C1O H41119 [0,1,0,1,0,0|1,0,1]=4 548 B7R1.4 O=C1NCC[C@@H]1O H20173 [0,1,0,1,0,0|2,0,0]=4 549 B7R1.4 O=C1NCC[C@@H]1O H37914 [0,1,0,1,0,0|2,0,0]=4 550 B7R1.4 O=C1NCC[C@H]1O H40227 [0,1,0,1,0,0|2,0,0]=4 551 B7R1.4 O=C1OCC[C@@H]1Br B31114 [0,1,0,1,0,0|2,0,0]=4 552 B7R1.8 O=C1CC[C@@H]1CO H13228 [0,1,0,1,0,0|2,0,0]=4 553 B7R1.10 N#CC1CC(=O)C1 X10543 [0,1,0,1,0,0|1,0,1]=4 554 B7R1.10 NCC1CC(=O)C1 SB7355 [0,1,0,1,0,0|1,0,0]=3 555 B7R1.10 O=C1CC(CBr)C1 B11904 [0,1,0,1,0,0|1,0,0]=3 556 B7R1.10 O=C1CC(CO)C1 H0725 [0,1,0,1,0,0|1,0,0]=3 557 B7R1.22 CCC(=O)C1CC1 C24823 [0,1,0,1,0,0|1,0,0]=3 558 B7R1.22 NNC(=O)C1CC1 C7568 [0,1,0,1,0,0|2,0,0]=4 559 B7R1.25 CC1(C=O)COC1 M6233 [0,1,0,1,0,0|0,1,1]=4 560 B7R1.25 CC1(CO)CSC1 M1298 [0,1,0,1,0,0|0,0,2]=4 561 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O M59914 [0,1,0,1,0,0|2,0,0]=4 562 B7R1.12 C[C@@H]1C[C@H]1C(=O)O M24588 [0,1,0,1,0,0|2,0,0]=4 563 B7R1.12 C[C@H]1C[C@H]1C(=O)O M24546 [0,1,0,1,0,0|2,0,0]=4 564 B7R1.12 C[C@H]1C[C@H]1C(=O)O M59857 [0,1,0,1,0,0|2,0,0]=4 565 B7R1.12 O=C(O)C1CC1F F20460 [0,1,0,1,0,0|2,0,0]=4 566 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F F8695 [0,1,0,1,0,0|2,0,0]=4 567 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I K67056 [0,1,0,1,0,0|2,0,0]=4 568 B7R1.12 O=C(O)[C@@H]1C[C@H]1F F18516 [0,1,0,1,0,0|2,0,0]=4 569 B7R1.12 O=C(O)[C@@H]1C[C@H]1F F21701 [0,1,0,1,0,0|2,0,0]=4 570 B7R1.12 O=C(O)[C@H]1C[C@@H]1F F21702 [0,1,0,1,0,0|2,0,0]=4 571 B7R1.16 O=C1CC(F)(F)C1 D11667 [0,1,0,1,0,0|2,0,0]=4 572 B7R1.20 O=C(O)CC1CC1 C11216 [0,1,0,1,0,0|2,0,0]=4 573 B7R1.18 CC(=O)C1CCC1 C22926 [0,1,0,1,0,0|1,0,0]=3 574 B7R1.18 CC(=O)C1CNC1 A18542 [0,1,0,1,0,0|1,0,0]=3 575 B7R1.18 NC(=O)C1CCC1 C36760 [0,1,0,1,0,0|2,0,0]=4 576 B7R1.18 NC(=O)C1CNC1 A0189 [0,1,0,1,0,0|2,0,0]=4 577 B7R1.18 NC(=O)C1CNC1 A10232 [0,1,0,1,0,0|2,0,0]=4 578 B7R1.18 O=C(O)C1CCC1 C39184 [0,1,0,1,0,0|2,0,0]=4 579 B7R1.18 O=C(O)C1CNC1 A0022 [0,1,0,1,0,0|2,0,0]=4 580 B7R1.18 O=C(O)C1CNC1 A62344 [0,1,0,1,0,0|2,0,0]=4 581 B7R1.18 O=C(O)[C@@H]1CCN1 A0692 [0,1,0,1,0,0|2,0,0]=4 582 B7R1.18 O=C(O)[C@@H]1CCN1 A0705 [0,1,0,1,0,0|2,0,0]=4 583 B7R1.18 O=C(O)[C@@H]1CCO1 X60210 [0,1,0,1,0,0|1,1,0]=4 584 B7R1.18 O=C(O)[C@@H]1CCO1 X6939 [0,1,0,1,0,0|1,1,0]=4 585 B7R1.18 O=C(O)[C@H]1CCN1 A0706 [0,1,0,1,0,0|2,0,0]=4 586 B7R1.18 O=C(O)[C@H]1CCN1 A40336 [0,1,0,1,0,0|2,0,0]=4 587 B7R1.18 O=C(O)[C@H]1CCO1 X60294 [0,1,0,1,0,0|1,1,0]=4 588 B7R1.19 CC1(C(=O)Cl)CC1 M21667 [0,1,0,1,0,0|2,0,0]=4 589 B7R1.19 CC1(C(=O)O)CC1 M10729 [0,1,0,1,0,0|2,0,0]=4 590 B7R1.19 CC1(C(N)=O)CC1 M41258 [0,1,0,1,0,0|2,0,0]=4 591 B7R1.19 NC(=O)C1(N)CC1 A29804 [0,1,0,1,0,0|2,0,0]=4 592 B7R1.19 NC1(C(=O)O)CC1 A7850 [0,1,0,1,0,0|2,0,0]=4 593 B7R1.19 O=C(O)C1(Br)CC1 B40170 [0,1,0,1,0,0|2,0,0]=4 594 B7R1.19 O=C(O)C1(F)CC1 F32122 [0,1,0,1,0,0|2,0,0]=4 595 B7R1.19 O=C(O)C1(O)CC1 H13746 [0,1,0,1,0,0|2,0,0]=4