0 B5R0.1 C#CCC(=O)O F14007 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.1 C=C(C)CCBr 80247 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.1 C=C(C)OCC 78535 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.1 C=CCC(=O)O H10768 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.1 C=CCN(C)C D89797 [0,0,0,0,0,0|3,0,0]=3 5 B5R0.1 C=CC[C@H](C)O D92157 [0,0,0,0,0,0|1,0,2]=3 6 B5R0.1 C=CNC(C)=O D92786 [0,0,0,0,0,0|1,0,0]=1 7 B5R0.1 C=NCC(N)=O D97705 [0,0,0,0,0,0|3,0,0]=3 8 B5R0.1 CC#CC(=O)O 66664 [0,0,0,0,0,0|2,0,2]=4 9 B5R0.1 CC(=O)CC#N 88909 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.1 CC(=O)CCCl F20480 [0,0,0,0,0,0|2,0,1]=3 11 B5R0.1 CC(=O)CCO 55787 [0,0,0,0,0,0|2,0,1]=3 12 B5R0.1 CC(=O)NCO FD10622 [0,0,0,0,0,0|2,0,1]=3 13 B5R0.1 CC(=O)OCBr A12670 [0,0,0,0,0,0|1,0,1]=2 14 B5R0.1 CC(=O)OCCl D78132 [0,0,0,0,0,0|1,0,1]=2 15 B5R0.1 CC(=O)\C=N\O D72887 [0,0,0,0,0,0|3,0,0]=3 16 B5R0.1 CC(C)=CC=O 23180 [0,0,0,0,0,0|3,0,0]=3 17 B5R0.1 CC(C)=CCBr 75658 [0,0,0,0,0,0|3,0,1]=4 18 B5R0.1 CC(C)=CCO F20316 [0,0,0,0,0,0|3,0,1]=4 19 B5R0.1 CC=C[C@H](C)O D84201 [0,0,0,0,0,0|1,0,3]=4 20 B5R0.1 CCCC(=O)[O-] D84277 [0,0,0,0,0,0|2,0,2]=4 21 B5R0.1 CCCC(N)=O D70204 [0,0,0,0,0,0|2,0,2]=4 22 B5R0.1 CCNC(C)=O AC2513 [0,0,0,0,0,0|1,0,2]=3 23 B5R0.1 CCNC(N)=O D95291 [0,0,0,0,0,0|2,0,2]=4 24 B5R0.1 CCOC(=S)[S-] D78138 [0,0,0,0,0,0|1,1,2]=4 25 B5R0.1 CCOC(=S)[S-] D90455 [0,0,0,0,0,0|1,1,2]=4 26 B5R0.1 CCOC(C)=N D70134 [0,0,0,0,0,0|1,0,2]=3 27 B5R0.1 CCOC(N)=O F21294 [0,0,0,0,0,0|1,0,2]=3 28 B5R0.1 CCO[SiH](C)C I11477 [0,0,0,0,0,0|1,1,2]=4 29 B5R0.1 CCSC(C)=O H11301 [0,0,0,0,0,0|0,1,2]=3 30 B5R0.1 CN(C)CC=O O10521 [0,0,0,0,0,0|4,0,0]=4 31 B5R0.1 CNCC(=O)O 73735 [0,0,0,0,0,0|3,0,1]=4 32 B5R0.1 CNCC(=O)O AC7804 [0,0,0,0,0,0|3,0,1]=4 33 B5R0.1 CNCC(N)=O A11560 [0,0,0,0,0,0|3,0,1]=4 34 B5R0.1 COCC(=O)Cl D78222 [0,0,0,0,0,0|3,0,1]=4 35 B5R0.1 COCC(=O)O D77874 [0,0,0,0,0,0|3,0,1]=4 36 B5R0.1 COCC(C)=O D91400 [0,0,0,0,0,0|2,0,1]=3 37 B5R0.1 COCC(N)=O F20983 [0,0,0,0,0,0|3,0,1]=4 38 B5R0.1 CSCC(=O)O F15988 [0,0,0,0,0,0|3,0,1]=4 39 B5R0.1 CSCC(N)=O 23231 [0,0,0,0,0,0|3,0,1]=4 40 B5R0.1 CSC[S@](C)=O 63104 [0,0,0,0,0,0|3,0,1]=4 41 B5R0.1 C[Si](C)\C=C\Cl D89369 [0,0,0,0,0,0|3,1,0]=4 42 B5R0.1 C\C(N)=C/C#N F19804 [0,0,0,0,0,0|3,0,1]=4 43 B5R0.1 C\C=C\C(=O)Cl D78102 [0,0,0,0,0,0|2,0,1]=3 44 B5R0.1 C\C=C\C(=O)Cl F20351 [0,0,0,0,0,0|2,0,1]=3 45 B5R0.1 C\C=C\C(=O)O RB8002 [0,0,0,0,0,0|2,0,1]=3 46 B5R0.1 C\C=C\C(C)=O F17125 [0,0,0,0,0,0|1,0,1]=2 47 B5R0.1 N#CCC(=O)O P20002 [0,0,0,0,0,0|3,0,1]=4 48 B5R0.1 N#CCC(=O)[O-] D83681 [0,0,0,0,0,0|3,0,1]=4 49 B5R0.1 N#CCC(N)=O W18657 [0,0,0,0,0,0|3,0,1]=4 50 B5R0.1 NC(=O)CCBr C16124 [0,0,0,0,0,0|3,0,1]=4 51 B5R0.1 NCCC(N)=O F13534 [0,0,0,0,0,0|3,0,1]=4 52 B5R0.1 NOCC(=O)O H11929 [0,0,0,0,0,0|4,0,0]=4 53 B5R0.1 O=C(Cl)CCBr D88890 [0,0,0,0,0,0|3,0,1]=4 54 B5R0.1 O=C(Cl)OCCl H11933 [0,0,0,0,0,0|2,0,1]=3 55 B5R0.1 O=C(O)CCBr P17146 [0,0,0,0,0,0|3,0,1]=4 56 B5R0.1 O=C(O)CCF 71324 [0,0,0,0,0,0|3,0,1]=4 57 B5R0.1 O=C(O)CCI D91073 [0,0,0,0,0,0|3,0,1]=4 58 B5R0.1 O=C(O)CCO 77998 [0,0,0,0,0,0|3,0,1]=4 59 B5R0.1 O=C(O)CCS AT21041 [0,0,0,0,0,0|3,0,1]=4 60 B5R0.1 O=C(O)\C=C/Cl H10108 [0,0,0,0,0,0|3,0,0]=3 61 B4R0.1 C#CC(=O)O F10329 [1,0,0,0,0,0|1,0,2]=4 62 B4R0.1 C#CC(C)=O F52495 [1,0,0,0,0,0|0,0,2]=3 63 B4R0.1 C#CC(N)=O BL007595 [1,0,0,0,0,0|1,0,2]=4 64 B4R0.1 C=C(C)C=O H10713 [1,0,0,0,0,0|2,0,0]=3 65 B4R0.1 C=C(C)CBr 29319 [1,0,0,0,0,0|2,0,1]=4 66 B4R0.1 C=C(C)CN 29496 [1,0,0,0,0,0|2,0,1]=4 67 B4R0.1 C=C(C)CO H10780 [1,0,0,0,0,0|2,0,1]=4 68 B4R0.1 C=CC(=O)[O-] D88317 [1,0,0,0,0,0|1,0,0]=2 69 B4R0.1 C=CC(=O)[O-] H10710 [1,0,0,0,0,0|1,0,0]=2 70 B4R0.1 C=C[C@H](C)O W13854 [1,0,0,0,0,0|0,0,2]=3 71 B4R0.1 C=NN(C)C T72047 [1,0,0,0,0,0|3,0,0]=4 72 B4R0.1 CC(=N)NO 74820 [1,0,0,0,0,0|3,0,0]=4 73 B4R0.1 CC(=O)CBr 76485 [1,0,0,0,0,0|1,0,1]=3 74 B4R0.1 CC(=O)CN 24448 [1,0,0,0,0,0|1,0,1]=3 75 B4R0.1 CC(=O)NBr 70825 [1,0,0,0,0,0|2,0,0]=3 76 B4R0.1 CC(=O)NN AB6005 [1,0,0,0,0,0|2,0,0]=3 77 B4R0.1 CC(=O)NO 78370 [1,0,0,0,0,0|2,0,0]=3 78 B4R0.1 CC(C)=CBr 29237 [1,0,0,0,0,0|2,0,0]=3 79 B4R0.1 CC(C)=NO D70154 [1,0,0,0,0,0|3,0,0]=4 80 B4R0.1 CC(C)ON 77602 [1,0,0,0,0,0|2,0,1]=4 81 B4R0.1 CCC(N)=O O12053 [1,0,0,0,0,0|1,0,2]=4 82 B4R0.1 CN(C)C=S 70822 [1,0,0,0,0,0|3,0,0]=4 83 B4R0.1 CNC(=O)Cl D81983 [1,0,0,0,0,0|2,0,1]=4 84 B4R0.1 CNC(N)=O AC8061 [1,0,0,0,0,0|2,0,1]=4 85 B4R0.1 COC(=N)N F11253 [1,0,0,0,0,0|2,0,1]=4 86 B4R0.1 COC(=N)N F14927 [1,0,0,0,0,0|2,0,1]=4 87 B4R0.1 COC(=N)N I11503 [1,0,0,0,0,0|2,0,1]=4 88 B4R0.1 COC(N)=O D86342 [1,0,0,0,0,0|1,0,1]=3 89 B4R0.1 CSC(C)=O D82067 [1,0,0,0,0,0|0,1,1]=3 90 B4R0.1 C[N+](C)=CCl D89427 [1,0,0,0,0,0|3,0,0]=4 91 B4R0.1 C\C(N)=N\O 35620 [1,0,0,0,0,0|3,0,0]=4 92 B4R0.1 NC(=O)CBr 35276 [1,0,0,0,0,0|2,0,1]=4 93 B4R0.1 NC(=O)CI 25452 [1,0,0,0,0,0|2,0,1]=4 94 B4R0.1 NC(=O)CO D77798 [1,0,0,0,0,0|2,0,1]=4 95 B4R0.1 NC(=O)NO A10546 [1,0,0,0,0,0|3,0,0]=4 96 B4R0.1 NCC(=O)O D70890 [1,0,0,0,0,0|2,0,1]=4 97 B4R0.1 NCC(=O)O F21278 [1,0,0,0,0,0|2,0,1]=4 98 B4R0.1 NCC(=O)[O-] D70403 [1,0,0,0,0,0|2,0,1]=4 99 B4R0.1 NCC(=O)[O-] D77927 [1,0,0,0,0,0|2,0,1]=4 100 B4R0.1 NCC(=O)[O-] D84274 [1,0,0,0,0,0|2,0,1]=4 101 B4R0.1 NCC(=O)[O-] D95398 [1,0,0,0,0,0|2,0,1]=4 102 B4R0.1 NCC(N)=O 20652 [1,0,0,0,0,0|2,0,1]=4 103 B4R0.1 NCC(N)=O 58529 [1,0,0,0,0,0|2,0,1]=4 104 B4R0.1 NNC(N)=O D95915 [1,0,0,0,0,0|3,0,0]=4 105 B4R0.1 O=C(Cl)CBr D87897 [1,0,0,0,0,0|2,0,1]=4 106 B4R0.1 O=C(Cl)SCl D89346 [1,0,0,0,0,0|2,1,0]=4 107 B4R0.1 O=C(O)CO D78078 [1,0,0,0,0,0|2,0,1]=4 108 B4R0.1 O=CC(=O)O D70821 [1,0,0,0,0,0|2,0,0]=3 109 B4R0.1 O=CC(=O)O F14188 [1,0,0,0,0,0|2,0,0]=3 110 B4R0.2 C=CCCBr D78125 [1,0,0,0,0,0|2,0,1]=4 111 B4R0.2 C=CCCC FD10489 [1,0,0,0,0,0|1,0,1]=3 112 B4R0.2 C=CCCCl 43989 [1,0,0,0,0,0|2,0,1]=4 113 B4R0.2 C=CCCN 68196 [1,0,0,0,0,0|2,0,1]=4 114 B4R0.2 C=CCCO P16638 [1,0,0,0,0,0|1,0,2]=4 115 B4R0.2 C=CCNC F21270 [1,0,0,0,0,0|2,0,0]=3 116 B4R0.2 C=CCNN 72911 [1,0,0,0,0,0|3,0,0]=4 117 B4R0.2 C=CCOC D88491 [1,0,0,0,0,0|2,0,0]=3 118 B4R0.2 C=CCON 77603 [1,0,0,0,0,0|3,0,0]=4 119 B4R0.2 C=CCSC D88380 [1,0,0,0,0,0|2,0,0]=3 120 B4R0.2 C=COCC P19610 [1,0,0,0,0,0|0,0,1]=2 121 B4R0.2 CCNC=O F19558 [1,0,0,0,0,0|1,0,2]=4 122 B4R0.2 CCOCCl D89215 [1,0,0,0,0,0|1,0,2]=4 123 B4R0.2 C\C=C/CC D91891 [1,0,0,0,0,0|1,0,2]=4 124 B4R0.2 C\C=C\OC 28751 [1,0,0,0,0,0|2,0,1]=4 125 B4R0.2 O=C[N-]C=O 78203 [1,0,0,0,0,0|2,0,0]=3 126 B4R0.2 O=[Dy]O[Dy]=O D94470 [1,0,0,0,0,0|3,0,0]=4 127 B4R0.2 O=[Eu]O[Eu]=O D95631 [1,0,0,0,0,0|3,0,0]=4 128 B4R0.2 O=[Ga]O[Ga]=O D95695 [1,0,0,0,0,0|3,0,0]=4 129 B4R0.2 O=[Mn]O[Mn]=O D97303 [1,0,0,0,0,0|3,0,0]=4 130 B4R0.2 O=[Nd]O[Nd]=O F20379 [1,0,0,0,0,0|3,0,0]=4 131 B4R0.2 O=[Sc]O[Sc]=O D94779 [1,0,0,0,0,0|3,0,0]=4 132 B4R0.2 O=[Tb]O[Tb]=O D97472 [1,0,0,0,0,0|3,0,0]=4 133 B4R0.2 O=[Y]O[Y]=O D92799 [1,0,0,0,0,0|3,0,0]=4 134 B6R0.1 C#CC(=O)OCC 35931 [0,1,0,0,0,0|0,0,3]=4 135 B6R0.1 C=CCC(=O)OC F15018 [0,1,0,0,0,0|1,0,0]=2 136 B6R0.1 C=COC(=O)CCl D95397 [0,1,0,0,0,0|0,0,0]=1 137 B6R0.1 CC#CC(=O)OC D73343 [0,1,0,0,0,0|1,0,2]=4 138 B6R0.1 CCC(=O)CC#N 28991 [0,1,0,0,0,0|2,0,1]=4 139 B6R0.1 CCCC(=O)CC D90801 [0,1,0,0,0,0|1,0,2]=4 140 B6R0.1 CCCC(=O)SC D91533 [0,1,0,0,0,0|1,0,2]=4 141 B6R0.1 CCOC(=N)CC W15737 [0,1,0,0,0,0|1,0,2]=4 142 B6R0.1 CCOC(=O)CN C93496 [0,1,0,0,0,0|0,0,2]=3 143 B6R0.1 CCOC(=O)CO 39380 [0,1,0,0,0,0|0,0,2]=3 144 B6R0.1 CCOC(=O)CS F21271 [0,1,0,0,0,0|0,0,2]=3 145 B6R0.1 CCOC(=O)NC D91332 [0,1,0,0,0,0|0,0,2]=3 146 B6R0.1 CCOC(=O)NN D77690 [0,1,0,0,0,0|1,0,2]=4 147 B6R0.1 CCOC(=O)OC A11149 [0,1,0,0,0,0|0,0,2]=3 148 B6R0.1 CCO\C(C)=N\O 23036 [0,1,0,0,0,0|0,0,3]=4 149 B6R0.1 CCO\C(C)=N\O H10740 [0,1,0,0,0,0|0,0,3]=4 150 B6R0.1 CNC(=O)CC#N 23669 [0,1,0,0,0,0|2,0,1]=4 151 B6R0.1 CNCC(=O)NC 71568 [0,1,0,0,0,0|2,0,1]=4 152 B6R0.1 CNCC(=O)OC 73733 [0,1,0,0,0,0|2,0,1]=4 153 B6R0.1 COC(=O)C#CBr O11909 [0,1,0,0,0,0|2,0,1]=4 154 B6R0.1 COC(=O)CC#N D77797 [0,1,0,0,0,0|2,0,1]=4 155 B6R0.1 COC(=O)CCBr AB7483 [0,1,0,0,0,0|2,0,1]=4 156 B6R0.1 COC(=O)CCCl D95821 [0,1,0,0,0,0|2,0,1]=4 157 B6R0.1 COC(=O)CCN S12362 [0,1,0,0,0,0|2,0,1]=4 158 B6R0.1 COC(=O)CCO 29940 [0,1,0,0,0,0|2,0,1]=4 159 B6R0.1 COC(=O)CCS D70327 [0,1,0,0,0,0|2,0,1]=4 160 B6R0.1 COC(=O)CSC D87959 [0,1,0,0,0,0|2,0,1]=4 161 B6R0.1 COC(=O)\C=C/I C75918 [0,1,0,0,0,0|2,0,0]=3 162 B6R0.1 CONC(=O)OC D81547 [0,1,0,0,0,0|2,0,1]=4 163 B6R0.1 C\C=C\C(=O)CC 74326 [0,1,0,0,0,0|1,0,1]=3 164 B6R0.1 O=C(CCl)NCO O10755 [0,1,0,0,0,0|2,0,1]=4 165 B6R0.1 [C-]#[N+]CC(=O)OC 29044 [0,1,0,0,0,0|2,0,1]=4 166 B6R0.2 CC(=O)NC(=N)N S10069 [0,1,0,0,0,0|2,0,0]=3 167 B6R0.2 CC(=O)NC(C)=O D97387 [0,1,0,0,0,0|1,0,1]=3 168 B6R0.2 CC(=O)NC(C)C N12028 [0,1,0,0,0,0|1,0,2]=4 169 B6R0.2 CC(=O)NC(N)=O D88216 [0,1,0,0,0,0|2,0,0]=3 170 B6R0.2 CC(=O)NC(N)=S D97730 [0,1,0,0,0,0|2,0,0]=3 171 B6R0.2 CC(=O)O[C@H](C)Br 39292 [0,1,0,0,0,0|0,0,2]=3 172 B6R0.2 CC(=O)SC(C)=O T70772 [0,1,0,0,0,0|0,1,1]=3 173 B6R0.2 CC(=O)[CH-]C(C)=O D78375 [0,1,0,0,0,0|1,0,1]=3 174 B6R0.2 CC(=O)[CH-]C(C)=O D82020 [0,1,0,0,0,0|1,0,1]=3 175 B6R0.2 CC(=O)[CH-]C(C)=O D82093 [0,1,0,0,0,0|1,0,1]=3 176 B6R0.2 CC(=O)[CH-]C(C)=O D82100 [0,1,0,0,0,0|1,0,1]=3 177 B6R0.2 CC(=O)[CH-]C(C)=O D88949 [0,1,0,0,0,0|1,0,1]=3 178 B6R0.2 CC(=O)\C=C(/C)[O-] E70001 [0,1,0,0,0,0|1,0,1]=3 179 B6R0.2 CC(=O)\C=C(\C)N A11050 [0,1,0,0,0,0|1,0,1]=3 180 B6R0.2 CC(=O)\C=C(\C)[O-] AC1284 [0,1,0,0,0,0|1,0,1]=3 181 B6R0.2 CC(=O)\C=C(\C)[O-] D70887 [0,1,0,0,0,0|1,0,1]=3 182 B6R0.2 CC(=O)\C=C(\C)[O-] D80380 [0,1,0,0,0,0|1,0,1]=3 183 B6R0.2 CC(=O)\C=C(\C)[O-] D91066 [0,1,0,0,0,0|1,0,1]=3 184 B6R0.2 CC(=O)\C=C(\C)[O-] D92375 [0,1,0,0,0,0|1,0,1]=3 185 B6R0.2 CC(=O)\C=C(\C)[O-] H10683 [0,1,0,0,0,0|1,0,1]=3 186 B6R0.2 CC(=O)\C=C(\C)[O-] H10696 [0,1,0,0,0,0|1,0,1]=3 187 B6R0.2 CC(=O)\C=C(\C)[O-] H11255 [0,1,0,0,0,0|1,0,1]=3 188 B6R0.2 CC(=O)\C=C(\C)[O-] H11309 [0,1,0,0,0,0|1,0,1]=3 189 B6R0.2 CC(=O)\C=C(\C)[O-] T70257 [0,1,0,0,0,0|1,0,1]=3 190 B6R0.2 CC(C)=CC(=O)O D78089 [0,1,0,0,0,0|2,0,1]=4 191 B6R0.2 CC(C)OC(=S)[S-] D91095 [0,1,0,0,0,0|2,0,1]=4 192 B6R0.2 CC(C)OC(N)=O D81825 [0,1,0,0,0,0|1,0,2]=4 193 B6R0.2 C[C@H](Cl)OC(=O)Cl D78332 [0,1,0,0,0,0|1,0,2]=4 194 B6R0.2 N=C(N)CC(N)=O 88236 [0,1,0,0,0,0|3,0,0]=4 195 B6R0.2 N=C(N)NC(N)=O D97837 [0,1,0,0,0,0|3,0,0]=4 196 B6R0.2 NC(=O)CC(N)=O D77721 [0,1,0,0,0,0|3,0,0]=4 197 B6R0.2 NC(=O)NC(N)=O D78197 [0,1,0,0,0,0|3,0,0]=4 198 B6R0.2 O=C(O)CC(=O)O AC8295 [0,1,0,0,0,0|3,0,0]=4 199 B6R0.3 C=CC(=O)N(C)C D70136 [0,1,0,0,0,0|3,0,0]=4 200 B6R0.3 C=CC(=O)N(C)C D78231 [0,1,0,0,0,0|3,0,0]=4 201 B6R0.3 C=CN(C)C(C)=O D78236 [0,1,0,0,0,0|1,0,0]=2 202 B6R0.3 CC(=O)C(=O)CBr 23277 [0,1,0,0,0,0|2,0,1]=4 203 B6R0.3 CC(=O)[C@H](C)C#N 50820 [0,1,0,0,0,0|2,0,1]=4 204 B6R0.3 CC(=O)\C(C)=N\O F21281 [0,1,0,0,0,0|3,0,0]=4 205 B6R0.3 CON(C)C(C)=O O12025 [0,1,0,0,0,0|2,0,1]=4 206 B6R0.3 C\C=C(/C)C(=O)Cl F11166 [0,1,0,0,0,0|2,0,1]=4 207 B6R0.3 C\C=C(/C)C(=O)O D78012 [0,1,0,0,0,0|2,0,1]=4 208 B6R0.3 C\C=C(\C)C(=O)O 11732 [0,1,0,0,0,0|2,0,1]=4 209 B6R0.4 C#CCOC(C)=O 36884 [0,1,0,0,0,0|0,0,2]=3 210 B6R0.4 C=CCCC(=O)O O12040 [0,1,0,0,0,0|2,0,0]=3 211 B6R0.4 C=CCNC(N)=S 28454 [0,1,0,0,0,0|2,1,0]=4 212 B6R0.4 C=CCOC(=O)Cl D87847 [0,1,0,0,0,0|1,0,0]=2 213 B6R0.4 C=CCOC(N)=O D97550 [0,1,0,0,0,0|1,0,0]=2 214 B6R0.4 CC(=O)CCCCl D77754 [0,1,0,0,0,0|1,0,2]=4 215 B6R0.4 CC(=O)CCCO 24602 [0,1,0,0,0,0|1,0,2]=4 216 B6R0.4 CC(=O)NCCN D70867 [0,1,0,0,0,0|1,0,2]=4 217 B6R0.4 CC(=O)NCCO FD10637 [0,1,0,0,0,0|1,0,2]=4 218 B6R0.4 CC(=O)NCCS AT13754 [0,1,0,0,0,0|1,0,2]=4 219 B6R0.4 CC(=O)OCCBr C10198 [0,1,0,0,0,0|0,0,2]=3 220 B6R0.4 CC(=O)OCCCl D88201 [0,1,0,0,0,0|0,0,2]=3 221 B6R0.4 CC(=O)OCCO D88371 [0,1,0,0,0,0|0,0,2]=3 222 B6R0.4 CCCNC(C)=O D97464 [0,1,0,0,0,0|1,0,2]=4 223 B6R0.4 CCCOC(N)=O F16337 [0,1,0,0,0,0|1,0,2]=4 224 B6R0.4 CCCSC(C)=O D92148 [0,1,0,0,0,0|0,1,2]=4 225 B6R0.4 CC\C=C\C(=O)O D72497 [0,1,0,0,0,0|2,0,1]=4 226 B6R0.4 CC\C=C\C(=O)O P17755 [0,1,0,0,0,0|2,0,1]=4 227 B6R0.4 CN(C)\C=C\C=O F17473 [0,1,0,0,0,0|3,0,0]=4 228 B6R0.4 CO\C=C\C(C)=O D78013 [0,1,0,0,0,0|1,0,1]=3 229 B6R0.4 CO\C=C\C(C)=O F50213 [0,1,0,0,0,0|1,0,1]=3 230 B6R0.4 CSCCC(C)=O D91573 [0,1,0,0,0,0|1,0,2]=4 231 B6R0.4 CSCOC(C)=O D88428 [0,1,0,0,0,0|0,0,2]=3 232 B6R0.4 C\C=C\CC(=O)O D92067 [0,1,0,0,0,0|2,0,0]=3 233 B6R0.4 O=C(Cl)OCCCl AT19702 [0,1,0,0,0,0|1,0,2]=4 234 B6R0.4 O=C(O)\C=C\CBr 84952 [0,1,0,0,0,0|2,0,1]=4 235 B6R0.4 O=CNCC(=O)O AC8948 [0,1,0,0,0,0|3,0,0]=4 236 B6R0.5 C=CC[Si](C)(C)C 76453 [0,1,0,0,0,0|2,1,0]=4 237 B6R0.5 C=CC[Si](C)(C)Cl D88404 [0,1,0,0,0,0|2,1,0]=4 238 B6R0.5 C=COC(C)(C)C 28752 [0,1,0,0,0,0|1,0,1]=3 239 B6R0.5 C=CO[Si](C)(C)C H11371 [0,1,0,0,0,0|1,1,0]=3 240 B6R0.5 CCOS(C)(=O)=O H10715 [0,1,0,0,0,0|1,0,2]=4 241 B6R1.2 BrC1=CC=CO1 29495 [0,0,0,1,0,0|1,0,1]=3 242 B6R1.2 BrC1=CC=CS1 D77872 [0,0,0,1,0,0|1,1,1]=4 243 B6R1.2 BrC1=NC=CN1 TD8110 [0,0,0,1,0,0|3,0,0]=4 244 B6R1.2 BrC1=NC=CS1 22300 [0,0,0,1,0,0|2,1,0]=4 245 B6R1.2 CC1=CC=CS1 F10310 [0,0,0,1,0,0|1,1,0]=3 246 B6R1.2 CC1=CC=NN1 FD18008 [0,0,0,1,0,0|3,0,0]=4 247 B6R1.2 CC1=CC=NO1 F14932 [0,0,0,1,0,0|2,0,0]=3 248 B6R1.2 CC1=CCC=C1 F13190 [0,0,0,1,0,0|2,0,1]=4 249 B6R1.2 CC1=CN=CS1 35579 [0,0,0,1,0,0|2,1,0]=4 250 B6R1.2 CC1=CNC=N1 73319 [0,0,0,1,0,0|3,0,0]=4 251 B6R1.2 CC1=COC=N1 P11074 [0,0,0,1,0,0|3,0,0]=4 252 B6R1.2 CC1=CSC=C1 28845 [0,0,0,1,0,0|3,0,0]=4 253 B6R1.2 CC1=CSC=N1 P16589 [0,0,0,1,0,0|3,0,0]=4 254 B6R1.2 CC1=NC=CN1 D77862 [0,0,0,1,0,0|2,0,0]=3 255 B6R1.2 CC1=NC=CS1 26127 [0,0,0,1,0,0|1,1,0]=3 256 B6R1.2 CC1=NCCO1 F16112 [0,0,0,1,0,0|1,0,2]=4 257 B6R1.2 CC1=NN=CN1 FD9029 [0,0,0,1,0,0|3,0,0]=4 258 B6R1.2 CC1=NN=CO1 F13450 [0,0,0,1,0,0|2,0,0]=3 259 B6R1.2 CC1=NNC=N1 50144 [0,0,0,1,0,0|3,0,0]=4 260 B6R1.2 CN1C=CC=C1 D78235 [0,0,0,1,0,0|3,0,0]=4 261 B6R1.2 CN1C=CC=N1 39204 [0,0,0,1,0,0|3,0,0]=4 262 B6R1.2 ClC1=CC=CS1 F10317 [0,0,0,1,0,0|1,1,1]=4 263 B6R1.2 ClC1=NC=CS1 23376 [0,0,0,1,0,0|2,1,0]=4 264 B6R1.2 IC1=CC=CS1 20438 [0,0,0,1,0,0|1,1,1]=4 265 B6R1.2 IC1=NC=CN1 23885 [0,0,0,1,0,0|3,0,0]=4 266 B6R1.2 NC1=NC=CN1 36556 [0,0,0,1,0,0|3,0,0]=4 267 B6R1.2 NC1=NC=CN1 P10144 [0,0,0,1,0,0|3,0,0]=4 268 B6R1.2 NC1=NC=CO1 52234 [0,0,0,1,0,0|2,0,0]=3 269 B6R1.2 NC1=NC=CS1 AC7847 [0,0,0,1,0,0|2,1,0]=4 270 B6R1.2 NC1=NN=CO1 72550 [0,0,0,1,0,0|3,0,0]=4 271 B6R1.2 NC1CC=CC1 66023 [0,0,0,1,0,0|2,0,1]=4 272 B6R1.2 O=C1C=CCC1 23169 [0,0,0,1,0,0|1,0,1]=3 273 B6R1.2 O=C1C=CCO1 20453 [0,0,0,1,0,0|0,0,2]=3 274 B6R1.2 O=C1C=CNN1 F30274 [0,0,0,1,0,0|2,0,1]=4 275 B6R1.2 O=C1C=CSN1 BL007960 [0,0,0,1,0,0|2,0,1]=4 276 B6R1.2 O=C1CC=CC1 68366 [0,0,0,1,0,0|1,0,0]=2 277 B6R1.2 O=C1CC=NN1 26372 [0,0,0,1,0,0|2,0,0]=3 278 B6R1.2 O=C1CCCN1 D95709 [0,0,0,1,0,0|1,0,2]=4 279 B6R1.2 O=C1CCCN1 D96808 [0,0,0,1,0,0|1,0,2]=4 280 B6R1.2 O=C1CCNC1 65410 [0,0,0,1,0,0|2,0,1]=4 281 B6R1.2 O=C1CCNN1 F15485 [0,0,0,1,0,0|2,0,1]=4 282 B6R1.2 O=C1CCOC1 28102 [0,0,0,1,0,0|2,0,1]=4 283 B6R1.2 O=C1CCSC1 37995 [0,0,0,1,0,0|2,0,1]=4 284 B6R1.2 O=C1N=CNN1 28965 [0,0,0,1,0,0|3,0,0]=4 285 B6R1.2 O=C1NC=CN1 SC3451 [0,0,0,1,0,0|2,0,0]=3 286 B6R1.2 O=C1NCCO1 C93484 [0,0,0,1,0,0|1,0,2]=4 287 B6R1.2 O=C1OC=CO1 28756 [0,0,0,1,0,0|1,0,0]=2 288 B6R1.2 O=C1OCCO1 D72525 [0,0,0,1,0,0|1,0,2]=4 289 B6R1.2 OC1CC=CC1 68362 [0,0,0,1,0,0|1,0,2]=4 290 B6R1.2 S=C1SC=CS1 A10933 [0,0,0,1,0,0|1,2,0]=4 291 B6R1.2 SC1=NC=CN1 78654 [0,0,0,1,0,0|2,1,0]=4 292 B6R1.2 SC1=NC=CS1 23031 [0,0,0,1,0,0|1,2,0]=4 293 B6R1.2 [Fe]C1=CC=CC1 D78443 [0,0,0,1,0,0|2,0,0]=3 294 B6R1.5 NC1CC(=O)C1 33403 [0,0,0,1,0,0|2,0,1]=4 295 B6R1.5 O=C1CC(Br)C1 38627 [0,0,0,1,0,0|2,0,1]=4 296 B6R1.11 CC(=O)C1CC1 79965 [0,0,0,1,0,0|1,0,2]=4 297 B3R0.1 Br\C=C/Br D89611 [2,0,0,0,0,0|2,0,0]=4 298 B3R0.1 C=CCC F17161 [2,0,0,0,0,0|0,0,1]=3 299 B3R0.1 C=CCI D78530 [2,0,0,0,0,0|1,0,1]=4 300 B3R0.1 C=CC[Pd+] F10003 [2,0,0,0,0,0|1,0,1]=4 301 B3R0.1 CCON 35725 [2,0,0,0,0,0|1,0,1]=4 302 B3R0.1 CNOC 60204 [2,0,0,0,0,0|1,0,1]=4 303 B3R0.1 COCBr D78328 [2,0,0,0,0,0|1,0,1]=4 304 B3R0.1 C\C=N\O F13401 [2,0,0,0,0,0|2,0,0]=4 305 B3R0.1 Cl\C=C\Cl H11307 [2,0,0,0,0,0|2,0,0]=4 306 B3R0.1 NNC=O F11944 [2,0,0,0,0,0|2,0,0]=4 307 B3R0.2 C=C(C)Br 28419 [2,0,0,0,0,0|1,0,0]=3 308 B3R0.2 C=[N+](C)C D89898 [2,0,0,0,0,0|2,0,0]=4 309 B3R0.2 CB(O)O 26076 [2,0,0,0,0,0|1,0,1]=4 310 B3R0.2 CC(=O)O 29388 [2,0,0,0,0,0|0,0,0]=2 311 B3R0.2 CC(=O)O C90337 [2,0,0,0,0,0|0,0,0]=2 312 B3R0.2 CC(=O)S D92569 [2,0,0,0,0,0|0,1,0]=3 313 B3R0.2 CC(=O)[O-] 35848 [2,0,0,0,0,0|0,0,1]=3 314 B3R0.2 CC(=O)[O-] AC2542 [2,0,0,0,0,0|0,0,1]=3 315 B3R0.2 CC(=O)[O-] AC2625 [2,0,0,0,0,0|0,0,1]=3 316 B3R0.2 CC(=O)[O-] D70070 [2,0,0,0,0,0|0,0,1]=3 317 B3R0.2 CC(=O)[O-] D74466 [2,0,0,0,0,0|0,0,1]=3 318 B3R0.2 CC(=O)[O-] D74596 [2,0,0,0,0,0|0,0,1]=3 319 B3R0.2 CC(=O)[O-] D77673 [2,0,0,0,0,0|0,0,1]=3 320 B3R0.2 CC(=O)[O-] D77909 [2,0,0,0,0,0|0,0,1]=3 321 B3R0.2 CC(=O)[O-] D78215 [2,0,0,0,0,0|0,0,1]=3 322 B3R0.2 CC(=O)[O-] D78216 [2,0,0,0,0,0|0,0,1]=3 323 B3R0.2 CC(=O)[O-] D81958 [2,0,0,0,0,0|0,0,1]=3 324 B3R0.2 CC(=O)[O-] D84280 [2,0,0,0,0,0|0,0,1]=3 325 B3R0.2 CC(=O)[O-] D88447 [2,0,0,0,0,0|0,0,1]=3 326 B3R0.2 CC(=O)[O-] D91230 [2,0,0,0,0,0|0,0,1]=3 327 B3R0.2 CC(=O)[O-] D95368 [2,0,0,0,0,0|0,0,1]=3 328 B3R0.2 CC(=O)[O-] D95676 [2,0,0,0,0,0|0,0,1]=3 329 B3R0.2 CC(=O)[O-] D95836 [2,0,0,0,0,0|0,0,1]=3 330 B3R0.2 CC(=O)[O-] D95949 [2,0,0,0,0,0|0,0,1]=3 331 B3R0.2 CC(=O)[O-] D95967 [2,0,0,0,0,0|0,0,1]=3 332 B3R0.2 CC(=O)[O-] D95970 [2,0,0,0,0,0|0,0,1]=3 333 B3R0.2 CC(=O)[O-] D97851 [2,0,0,0,0,0|0,0,1]=3 334 B3R0.2 CC(=O)[O-] E70002 [2,0,0,0,0,0|0,0,1]=3 335 B3R0.2 CC(=O)[O-] H10718 [2,0,0,0,0,0|0,0,1]=3 336 B3R0.2 CC(N)=S D70870 [2,0,0,0,0,0|1,1,0]=4 337 B3R0.2 C[PH](C)=O 20677 [2,0,0,0,0,0|1,0,1]=4 338 B3R0.2 C[S@](=O)[O-] 35930 [2,0,0,0,0,0|1,0,1]=4 339 B3R0.2 NC(N)=O D70446 [2,0,0,0,0,0|2,0,0]=4 340 B3R0.2 O=C(O)O D78214 [2,0,0,0,0,0|1,0,0]=3 341 B3R0.2 O=C([O-])[O-] 29292 [2,0,0,0,0,0|1,0,1]=4 342 B3R0.2 O=C([O-])[O-] AC2635 [2,0,0,0,0,0|1,0,1]=4 343 B3R0.2 O=C([O-])[O-] D95733 [2,0,0,0,0,0|1,0,1]=4 344 B3R0.2 O=C([O-])[O-] H12045 [2,0,0,0,0,0|1,0,1]=4 345 B5R0.3 C#CC(=O)OC P17723 [1,1,0,0,0,0|0,0,2]=4 346 B5R0.3 C=CC(=O)NC AB9590 [1,1,0,0,0,0|0,0,0]=2 347 B5R0.3 C=C[C@@H](Cl)CCl D89774 [1,1,0,0,0,0|1,0,1]=4 348 B5R0.3 C=C[C@@H](O)CC F15421 [1,1,0,0,0,0|0,0,2]=4 349 B5R0.3 C=C[C@@H](O)CO D79949 [1,1,0,0,0,0|0,0,2]=4 350 B5R0.3 CCC(=O)CBr F10475 [1,1,0,0,0,0|0,0,2]=4 351 B5R0.3 CCC(=O)CO C75383 [1,1,0,0,0,0|0,0,2]=4 352 B5R0.3 CCC(=O)NC D91338 [1,1,0,0,0,0|0,0,2]=4 353 B5R0.3 CCC(=O)NN 20641 [1,1,0,0,0,0|2,0,0]=4 354 B5R0.3 CNC(=O)CBr H10939 [1,1,0,0,0,0|1,0,1]=4 355 B5R0.3 CNC(=O)CCl 28994 [1,1,0,0,0,0|1,0,1]=4 356 B5R0.3 CNC(=O)CN AC1534 [1,1,0,0,0,0|1,0,1]=4 357 B5R0.3 CNC(=O)CN FD21644 [1,1,0,0,0,0|1,0,1]=4 358 B5R0.3 CNC(=O)NC P17517 [1,1,0,0,0,0|1,0,1]=4 359 B5R0.3 CNC(=O)OC 29564 [1,1,0,0,0,0|0,0,1]=3 360 B5R0.3 COC(=O)CN 20047 [1,1,0,0,0,0|0,0,1]=3 361 B5R0.3 COC(=O)CO 39413 [1,1,0,0,0,0|0,0,1]=3 362 B5R0.3 COC(=O)NN P17509 [1,1,0,0,0,0|1,0,1]=4 363 B5R0.3 COC(=O)SCl D91417 [1,1,0,0,0,0|1,0,1]=4 364 B5R0.3 CON(C)C=O F11046 [1,1,0,0,0,0|1,0,1]=4 365 B5R0.3 CSC(=O)SC D89996 [1,1,0,0,0,0|0,1,1]=4 366 B5R0.3 NNC(=O)CCl F15553 [1,1,0,0,0,0|2,0,0]=4 367 B5R0.3 NNC(=O)CO 71926 [1,1,0,0,0,0|2,0,0]=4 368 B5R0.3 O=C(CBr)CBr 60498 [1,1,0,0,0,0|1,0,1]=4 369 B5R0.3 O=C(CCl)CCl 73299 [1,1,0,0,0,0|1,0,1]=4 370 B5R0.3 O=C(CO)CO S12381 [1,1,0,0,0,0|1,0,1]=4 371 B5R0.4 C=CC(C)(C)C D89799 [1,1,0,0,0,0|1,0,1]=4 372 B5R0.4 C=CP(=O)(O)O AC8342 [1,1,0,0,0,0|2,0,0]=4 373 B5R0.4 C=CS(C)(=O)=O D95725 [1,1,0,0,0,0|1,0,0]=3 374 B5R0.4 C=C[Si](C)(C)C 76807 [1,1,0,0,0,0|1,1,0]=4 375 B5R0.4 COS(C)(=O)=O C10631 [1,1,0,0,0,0|1,0,1]=4 376 B5R0.5 C=C(Br)C(=O)O AB10359 [1,1,0,0,0,0|1,0,0]=3 377 B5R0.5 C=C(C)C(=C)C F14891 [1,1,0,0,0,0|1,0,0]=3 378 B5R0.5 C=C(C)C(=O)[O-] F16474 [1,1,0,0,0,0|1,0,0]=3 379 B5R0.5 C=C(Cl)C(=O)O D93171 [1,1,0,0,0,0|1,0,0]=3 380 B5R0.5 C=C(F)C(=O)O 29128 [1,1,0,0,0,0|1,0,0]=3 381 B5R0.5 CC(=O)C(=O)[O-] D77796 [1,1,0,0,0,0|1,0,0]=3 382 B5R0.5 CC(=O)C(=O)[O-] D97786 [1,1,0,0,0,0|1,0,0]=3 383 B5R0.5 CC(=O)C(=O)[O-] H10783 [1,1,0,0,0,0|1,0,0]=3 384 B5R0.5 CC(=O)C(=O)[O-] H11289 [1,1,0,0,0,0|1,0,0]=3 385 B5R0.5 CC(=O)C(C)=O W18292 [1,1,0,0,0,0|0,0,1]=3 386 B5R0.5 CC(=O)C(F)F AC1257 [1,1,0,0,0,0|1,0,1]=4 387 B5R0.5 CC(=O)N(C)C D88939 [1,1,0,0,0,0|1,0,1]=4 388 B5R0.5 CC(=O)[C@H](C)Br AT12822 [1,1,0,0,0,0|0,0,2]=4 389 B5R0.5 CC(=O)[C@H](C)S D91540 [1,1,0,0,0,0|0,0,2]=4 390 B5R0.5 CC(C)=C(C)Br F16090 [1,1,0,0,0,0|1,0,1]=4 391 B5R0.5 NC(=O)C(=O)O A10798 [1,1,0,0,0,0|2,0,0]=4 392 B5R0.5 NC(=O)C(=O)[O-] 78317 [1,1,0,0,0,0|2,0,0]=4 393 B5R0.5 NC(=O)C(=O)[O-] D91824 [1,1,0,0,0,0|2,0,0]=4 394 B5R0.5 NC(=O)C(N)=O D70377 [1,1,0,0,0,0|2,0,0]=4 395 B5R0.5 O=C(O)C(=O)O 35743 [1,1,0,0,0,0|2,0,0]=4 396 B5R0.5 O=C(O)C(=O)O C11246 [1,1,0,0,0,0|2,0,0]=4 397 B5R0.5 O=C([O-])C(=O)[O-] 11920 [1,1,0,0,0,0|2,0,0]=4 398 B5R0.5 O=C([O-])C(=O)[O-] C13296 [1,1,0,0,0,0|2,0,0]=4 399 B5R0.2 C=CCCCBr 78391 [1,1,0,0,0,0|1,0,1]=4 400 B5R0.2 C=CCCCCl O11411 [1,1,0,0,0,0|1,0,1]=4 401 B5R0.2 C=CCCCN 68255 [1,1,0,0,0,0|1,0,1]=4 402 B5R0.2 C=CCCCN 86153 [1,1,0,0,0,0|1,0,1]=4 403 B5R0.2 C=CCCCO 76184 [1,1,0,0,0,0|1,0,1]=4 404 B5R0.2 C=CCSSC D88486 [1,1,0,0,0,0|1,1,0]=4 405 B5R0.2 C=COCCO D78209 [1,1,0,0,0,0|0,0,1]=3 406 B5R0.2 CC\C=C\C=O 11553 [1,1,0,0,0,0|1,0,1]=4 407 B5R0.2 C\C=C/CCC D90857 [1,1,0,0,0,0|1,0,1]=4 408 B5R0.2 N#CCOC=O D95257 [1,1,0,0,0,0|0,0,2]=4 409 B5R0.2 O=CNNC=O F14871 [1,1,0,0,0,0|2,0,0]=4 410 B7R0.2 C=C[C@H](C)OC(C)=O D88608 [0,2,0,0,0,0|0,0,0]=2 411 B7R0.2 CC(C)OC(=O)CO 77517 [0,2,0,0,0,0|0,0,2]=4 412 B7R0.2 CCC(=O)CC(C)=O 24687 [0,2,0,0,0,0|1,0,1]=4 413 B7R0.2 CCC(=O)OC(C)=O 27049 [0,2,0,0,0,0|0,0,1]=3 414 B7R0.2 CNC(=O)NC(C)=O D88213 [0,2,0,0,0,0|1,0,1]=4 415 B7R0.2 COC(=O)C=C(C)C F11280 [0,2,0,0,0,0|1,0,1]=4 416 B7R0.2 COC(=O)CC(=O)Cl D78113 [0,2,0,0,0,0|2,0,0]=4 417 B7R0.2 COC(=O)CC(=O)O 36101 [0,2,0,0,0,0|2,0,0]=4 418 B7R0.2 COC(=O)CC(=O)[O-] 20517 [0,2,0,0,0,0|2,0,0]=4 419 B7R0.2 COC(=O)CC(C)=O D70329 [0,2,0,0,0,0|1,0,1]=4 420 B7R0.2 COC(=O)CC(N)=O 36581 [0,2,0,0,0,0|2,0,0]=4 421 B7R0.2 COC(=O)CC(N)=S AC2409 [0,2,0,0,0,0|2,0,0]=4 422 B7R0.2 COC(=O)\C=C(/C)N 44431 [0,2,0,0,0,0|1,0,1]=4 423 B7R0.2 COC(=O)\C=C(\C)N 28478 [0,2,0,0,0,0|1,0,1]=4 424 B7R0.3 C=CCOC(=O)C=C D88468 [0,2,0,0,0,0|0,0,1]=3 425 B7R0.3 C=CCOC(=O)CCl 76814 [0,2,0,0,0,0|0,0,0]=2 426 B7R0.3 C=CCOC(=O)OC H10625 [0,2,0,0,0,0|0,0,0]=2 427 B7R0.3 CCCOC(=O)OC D83836 [0,2,0,0,0,0|0,0,2]=4 428 B7R0.3 CC\C=C\C(=O)OC S12000 [0,2,0,0,0,0|1,0,1]=4 429 B7R0.3 COC(=O)CCC=O 63110 [0,2,0,0,0,0|1,0,1]=4 430 B7R0.3 COC(=O)CNC=O C10698 [0,2,0,0,0,0|2,0,0]=4 431 B7R0.3 COC(=O)\C=C\CBr F11439 [0,2,0,0,0,0|1,0,1]=4 432 B7R0.3 COC(=O)\C=C\CBr O11933 [0,2,0,0,0,0|1,0,1]=4 433 B7R0.3 CO\C=C\C(=O)OC D73879 [0,2,0,0,0,0|1,0,1]=4 434 B7R0.3 CO\C=C\C(=O)OC O11915 [0,2,0,0,0,0|1,0,1]=4 435 B7R0.5 C=CC[C@H](C)C(=O)O P20511 [0,2,0,0,0,0|1,0,1]=4 436 B7R0.5 C=CC[C@H](N)C(=O)O 67600 [0,2,0,0,0,0|2,0,0]=4 437 B7R0.5 C=CC[C@H](N)C(=O)O H10160 [0,2,0,0,0,0|2,0,0]=4 438 B7R0.5 C=CC[C@H](N)C(=O)O O10661 [0,2,0,0,0,0|2,0,0]=4 439 B7R0.5 C=CC[C@H](N)C(=O)O T70065 [0,2,0,0,0,0|2,0,0]=4 440 B7R0.5 CC(C)C(=O)OCBr D94295 [0,2,0,0,0,0|1,0,1]=4 441 B7R0.5 CC(C)C(=O)OCCl P11842 [0,2,0,0,0,0|1,0,1]=4 442 B7R0.5 CCOC(=O)C(C)=O D72526 [0,2,0,0,0,0|0,0,2]=4 443 B7R0.5 CCOC(=O)C(F)F FD2077 [0,2,0,0,0,0|0,0,2]=4 444 B7R0.5 CCOC(=O)N(C)C A10839 [0,2,0,0,0,0|0,0,2]=4 445 B7R0.5 CCOC(=O)[C@@H](F)Br 76577 [0,2,0,0,0,0|0,0,2]=4 446 B7R0.5 CCOC(=O)[C@@H](F)Cl 76578 [0,2,0,0,0,0|0,0,2]=4 447 B7R0.5 CCOC(=O)[C@H](C)Br D96513 [0,2,0,0,0,0|0,0,2]=4 448 B7R0.5 CCOC(=O)[C@H](C)F 28664 [0,2,0,0,0,0|0,0,2]=4 449 B7R0.5 CCOC(=O)[C@H](C)F AT11657 [0,2,0,0,0,0|0,0,2]=4 450 B7R0.5 CCOC(=O)[C@H](C)I D90599 [0,2,0,0,0,0|0,0,2]=4 451 B7R0.5 CCOC(=O)[C@H](C)N 75100 [0,2,0,0,0,0|0,0,2]=4 452 B7R0.5 CCOC(=O)[C@H](C)N FD21011 [0,2,0,0,0,0|0,0,2]=4 453 B7R0.5 CCOC(=O)[C@H](C)N FD21071 [0,2,0,0,0,0|0,0,2]=4 454 B7R0.5 CCOC(=O)[C@H](C)O 35087 [0,2,0,0,0,0|0,0,2]=4 455 B7R0.5 CCOC(=O)[C@H](C)S D81899 [0,2,0,0,0,0|0,0,2]=4 456 B7R0.7 C=CCC(=O)OCC 74919 [0,2,0,0,0,0|1,0,0]=3 457 B7R0.7 CC#CC(=O)OCC 33793 [0,2,0,0,0,0|0,0,2]=4 458 B7R0.7 CCCC(=O)OCCl F20378 [0,2,0,0,0,0|1,0,1]=4 459 B7R0.7 CCOC(=O)CCBr F11254 [0,2,0,0,0,0|0,0,2]=4 460 B7R0.7 CCOC(=O)CCCl D89381 [0,2,0,0,0,0|0,0,2]=4 461 B7R0.7 CCOC(=O)CCI 23721 [0,2,0,0,0,0|0,0,2]=4 462 B7R0.7 CCOC(=O)CCN AC7506 [0,2,0,0,0,0|0,0,2]=4 463 B7R0.7 CCOC(=O)CCO 30936 [0,2,0,0,0,0|0,0,2]=4 464 B7R0.7 CCOC(=O)CCS D87716 [0,2,0,0,0,0|0,0,2]=4 465 B7R0.7 CCOC(=O)CNC 73271 [0,2,0,0,0,0|0,0,2]=4 466 B7R0.7 CCOC(=O)CNN 35068 [0,2,0,0,0,0|0,0,2]=4 467 B7R0.7 CCOC(=O)COC F11239 [0,2,0,0,0,0|0,0,2]=4 468 B7R0.7 CCOC(=O)CSC I10203 [0,2,0,0,0,0|0,0,2]=4 469 B7R0.7 CCOC(=O)OCC D97668 [0,2,0,0,0,0|0,0,2]=4 470 B7R0.7 CCOC(=O)OCCl 23781 [0,2,0,0,0,0|0,0,2]=4 471 B7R0.7 CCOC(=O)\C=C/Br T70763 [0,2,0,0,0,0|2,0,0]=4 472 B7R0.7 CCOC(=O)\C=C/I D81841 [0,2,0,0,0,0|2,0,0]=4 473 B7R0.7 CCOC(=O)\C=C\I 72163 [0,2,0,0,0,0|2,0,0]=4 474 B7R0.7 CCOC(=O)\C=C\[O-] P20682 [0,2,0,0,0,0|2,0,0]=4 475 B7R0.7 [C-]#[N+]CC(=O)OCC 23174 [0,2,0,0,0,0|0,0,2]=4 476 B7R0.10 C\C=C(/Br)C(=O)OC 69499 [0,2,0,0,0,0|1,0,1]=4 477 B7R0.16 CC(=O)C(C)C(C)=O D84195 [0,2,0,0,0,0|1,0,1]=4 478 B7R0.16 CC(=O)C(Cl)C(C)=O D89382 [0,2,0,0,0,0|1,0,1]=4 479 B7R0.4 C=CCCCC(=O)O D86337 [0,2,0,0,0,0|2,0,0]=4 480 B7R0.4 C=CCCOC(C)=O 74074 [0,2,0,0,0,0|0,0,0]=2 481 B7R0.4 C=CCNCC(=O)O 54025 [0,2,0,0,0,0|2,0,0]=4 482 B7R0.4 CC(=O)OCCCCl 22019 [0,2,0,0,0,0|0,0,2]=4 483 B7R0.4 CCC\C=C\C(C)=O F17581 [0,2,0,0,0,0|1,0,1]=4 484 B7R0.4 CC\C=C\CC(=O)O D82088 [0,2,0,0,0,0|2,0,0]=4 485 B7R0.4 C\C=C\C=C\C(=O)[O-] D92224 [0,2,0,0,0,0|2,0,0]=4 486 B7R0.4 C\C=C\C=C\C(=O)[O-] D92225 [0,2,0,0,0,0|2,0,0]=4 487 B7R0.6 C=C(C)CCC(=O)O 80208 [0,2,0,0,0,0|2,0,0]=4 488 B7R0.6 C=C(C)COC(C)=O D88456 [0,2,0,0,0,0|0,0,0]=2 489 B7R0.6 CC(=O)CCC(=O)O D70802 [0,2,0,0,0,0|1,0,1]=4 490 B7R0.6 CC(=O)CCC(=O)[O-] H10799 [0,2,0,0,0,0|1,0,1]=4 491 B7R0.6 CC(=O)CCC(C)=O D71099 [0,2,0,0,0,0|1,0,1]=4 492 B7R0.6 CC(=O)CNC(C)=O 83215 [0,2,0,0,0,0|1,0,1]=4 493 B7R0.6 CC(=O)NCC(=O)O AC8343 [0,2,0,0,0,0|1,0,1]=4 494 B7R0.6 CC(=O)NNC(C)=O D87230 [0,2,0,0,0,0|1,0,1]=4 495 B7R0.6 CC(=O)NNC(N)=S F17452 [0,2,0,0,0,0|2,0,0]=4 496 B7R0.6 CC(=O)OCC(=O)Cl S12356 [0,2,0,0,0,0|0,0,1]=3 497 B7R0.6 CC(=O)OCC(=O)O D81772 [0,2,0,0,0,0|0,0,1]=3 498 B7R0.6 CC(=O)OCC(F)F F20444 [0,2,0,0,0,0|0,0,2]=4 499 B7R0.6 CC(=O)SCC(=O)O H12044 [0,2,0,0,0,0|0,1,1]=4 500 B7R0.6 CC(=O)\C=C\C(=O)O D82816 [0,2,0,0,0,0|1,0,0]=3 501 B7R0.6 NC(=O)\C=C/C(=O)O A11397 [0,2,0,0,0,0|2,0,0]=4 502 B7R0.6 NC(=O)\C=C\C(N)=O 11623 [0,2,0,0,0,0|2,0,0]=4 503 B7R0.6 O=C(Cl)\C=C\C(=O)Cl F16579 [0,2,0,0,0,0|2,0,0]=4 504 B7R0.6 O=C(O)\C=C\C(=O)O D85166 [0,2,0,0,0,0|2,0,0]=4 505 B7R0.6 O=C([O-])\C=C/C(=O)O D91269 [0,2,0,0,0,0|2,0,0]=4 506 B7R0.6 O=C([O-])\C=C\C(=O)[O-] C13410 [0,2,0,0,0,0|2,0,0]=4 507 B7R0.6 O=C([O-])\C=C\C(=O)[O-] S10750 [0,2,0,0,0,0|2,0,0]=4 508 B7R0.8 C=CCNS(C)(=O)=O F12003 [0,2,0,0,0,0|2,0,0]=4 509 B7R0.8 C=CCO[Si](C)(C)C D88353 [0,2,0,0,0,0|1,1,0]=4 510 B5R1.2 O=C1CCC1 24502 [1,0,0,1,0,0|0,0,2]=4 511 B5R1.2 O=C1CCN1 52806 [1,0,0,1,0,0|1,0,1]=4 512 B5R1.2 O=C1CCO1 AT19319 [1,0,0,1,0,0|0,0,1]=3 513 B5R1.2 O=C1CNC1 51063 [1,0,0,1,0,0|1,0,1]=4 514 B5R1.2 O=C1COC1 66386 [1,0,0,1,0,0|1,0,1]=4 515 B5R1.2 O=C1CSC1 BL008272 [1,0,0,1,0,0|1,0,1]=4 516 B5R1.3 C=C[C@@H]1CO1 D90487 [1,0,0,1,0,0|0,0,2]=4 517 B5R1.1 C1=CCC=C1 F16264 [1,0,0,1,0,0|1,0,0]=3 518 B5R1.1 C1=CCC=C1 S10330 [1,0,0,1,0,0|1,0,0]=3 519 B5R1.1 C1=CCC=C1 S10411 [1,0,0,1,0,0|1,0,0]=3 520 B5R1.1 C1=CCNC1 23121 [1,0,0,1,0,0|2,0,0]=4 521 B5R1.1 C1=CCNC1 39302 [1,0,0,1,0,0|2,0,0]=4 522 B5R1.1 C1=CCOC1 F11214 [1,0,0,1,0,0|2,0,0]=4 523 B5R1.1 C1=CNC=N1 AC9122 [1,0,0,1,0,0|2,0,0]=4 524 B5R1.1 C1=CNC=N1 P17516 [1,0,0,1,0,0|2,0,0]=4 525 B5R1.1 C1=COC=N1 64701 [1,0,0,1,0,0|1,0,0]=3 526 B5R1.1 C1=CON=C1 F14866 [1,0,0,1,0,0|1,0,1]=4 527 B5R1.1 C1=CSC=N1 20469 [1,0,0,1,0,0|1,1,0]=4 528 B5R1.1 C1=C[CH-]C=C1 D89475 [1,0,0,1,0,0|1,0,1]=4 529 B7R1.1 BrCC1=NC=CN1 O10503 [0,1,0,1,0,0|2,0,0]=4 530 B7R1.1 CCC1=CC=CO1 S10154 [0,1,0,1,0,0|1,0,0]=3 531 B7R1.1 CCC1=CC=CS1 D90498 [0,1,0,1,0,0|1,1,0]=4 532 B7R1.1 CCC1=NC=CN1 D77759 [0,1,0,1,0,0|2,0,0]=4 533 B7R1.1 CCC1=NC=CS1 D90524 [0,1,0,1,0,0|1,1,0]=4 534 B7R1.1 COC1=CC=CS1 F14921 [0,1,0,1,0,0|1,1,0]=4 535 B7R1.1 COC1=NC=CS1 O10826 [0,1,0,1,0,0|1,1,0]=4 536 B7R1.1 CSC1=NC=CS1 H10071 [0,1,0,1,0,0|1,1,0]=4 537 B7R1.1 ClCC1=NC=CO1 24216 [0,1,0,1,0,0|1,0,0]=3 538 B7R1.1 N#CC1=CC=CO1 67660 [0,1,0,1,0,0|1,0,1]=4 539 B7R1.1 NCC1=CC=CN1 24683 [0,1,0,1,0,0|2,0,0]=4 540 B7R1.1 NCC1=CC=CS1 77953 [0,1,0,1,0,0|1,1,0]=4 541 B7R1.1 NCC1=CN=CO1 34684 [0,1,0,1,0,0|2,0,0]=4 542 B7R1.1 NCC1=CN=CO1 38284 [0,1,0,1,0,0|2,0,0]=4 543 B7R1.1 NCC1=NC=CN1 71597 [0,1,0,1,0,0|2,0,0]=4 544 B7R1.1 NCC1=NC=CN1 C90135 [0,1,0,1,0,0|2,0,0]=4 545 B7R1.1 NCC1=NC=CO1 64820 [0,1,0,1,0,0|1,0,0]=3 546 B7R1.1 NCC1=NC=CS1 20218 [0,1,0,1,0,0|1,1,0]=4 547 B7R1.1 NCC1=NC=CS1 38316 [0,1,0,1,0,0|1,1,0]=4 548 B7R1.1 NCC1=NC=CS1 38317 [0,1,0,1,0,0|1,1,0]=4 549 B7R1.1 O=CC1=CC=CN1 61406 [0,1,0,1,0,0|1,0,1]=4 550 B7R1.1 O=CC1=CC=CS1 AC8106 [0,1,0,1,0,0|0,1,1]=4 551 B7R1.1 O=CC1=NC=CN1 69187 [0,1,0,1,0,0|2,0,0]=4 552 B7R1.1 O=CC1=NC=CO1 64760 [0,1,0,1,0,0|1,0,0]=3 553 B7R1.1 O=CC1=NC=CS1 TD8063 [0,1,0,1,0,0|1,1,0]=4 554 B7R1.1 OCC1=CC=CS1 P10010 [0,1,0,1,0,0|1,1,0]=4 555 B7R1.1 OCC1=CN=CO1 25731 [0,1,0,1,0,0|2,0,0]=4 556 B7R1.1 OCC1=NC=CN1 28922 [0,1,0,1,0,0|2,0,0]=4 557 B7R1.1 OCC1=NC=CO1 50737 [0,1,0,1,0,0|1,0,0]=3 558 B7R1.1 OCC1=NC=CS1 52484 [0,1,0,1,0,0|1,1,0]=4 559 B7R1.2 BrC1=CC=C(Br)O1 Y10506 [0,1,0,1,0,0|1,0,1]=4 560 B7R1.2 CC1=CC(=O)CC1 H10654 [0,1,0,1,0,0|1,0,1]=4 561 B7R1.2 CC1=CC(Br)=CS1 33723 [0,1,0,1,0,0|1,1,0]=4 562 B7R1.2 CC1=CC(Br)=NO1 W10495 [0,1,0,1,0,0|2,0,0]=4 563 B7R1.2 CC1=CC(C)=NO1 75710 [0,1,0,1,0,0|1,0,1]=4 564 B7R1.2 CC1=CC(N)=NO1 52801 [0,1,0,1,0,0|2,0,0]=4 565 B7R1.2 CC1=CC(O)=NO1 78261 [0,1,0,1,0,0|2,0,0]=4 566 B7R1.2 CC1=CC=C(Br)S1 O10685 [0,1,0,1,0,0|1,1,0]=4 567 B7R1.2 CC1=CC=C(C)N1 O10615 [0,1,0,1,0,0|2,0,0]=4 568 B7R1.2 CC1=CC=C(C)S1 F11266 [0,1,0,1,0,0|1,1,0]=4 569 B7R1.2 CC1=CC=C(Cl)S1 H11801 [0,1,0,1,0,0|1,1,0]=4 570 B7R1.2 CC1=CC=C(I)S1 54487 [0,1,0,1,0,0|1,1,0]=4 571 B7R1.2 CC1=CN=C(C)S1 33730 [0,1,0,1,0,0|1,1,0]=4 572 B7R1.2 CC1=CNC(C)=C1 28362 [0,1,0,1,0,0|2,0,0]=4 573 B7R1.2 CC1=CNC(C)=N1 23196 [0,1,0,1,0,0|2,0,0]=4 574 B7R1.2 CC1=COC(C)=N1 T71266 [0,1,0,1,0,0|1,0,0]=3 575 B7R1.2 CC1=COC(N)=N1 30309 [0,1,0,1,0,0|2,0,0]=4 576 B7R1.2 CC1=CSC(=O)N1 S10245 [0,1,0,1,0,0|1,1,0]=4 577 B7R1.2 CC1=CSC(C)=N1 O10604 [0,1,0,1,0,0|1,1,0]=4 578 B7R1.2 CC1=NC(=N)NO1 W17509 [0,1,0,1,0,0|2,0,0]=4 579 B7R1.2 CC1=NC(Br)=CN1 FD7296 [0,1,0,1,0,0|2,0,0]=4 580 B7R1.2 CC1=NC(Br)=CS1 BL000165 [0,1,0,1,0,0|1,1,0]=4 581 B7R1.2 CC1=NC(Br)=NO1 D82619 [0,1,0,1,0,0|2,0,0]=4 582 B7R1.2 CC1=NC=C(I)N1 83403 [0,1,0,1,0,0|2,0,0]=4 583 B7R1.2 CC1=NN=C(Br)O1 F13394 [0,1,0,1,0,0|2,0,0]=4 584 B7R1.2 CC1=NN=C(C)O1 36260 [0,1,0,1,0,0|1,0,1]=4 585 B7R1.2 CC1=NNC(=O)C1 AC8022 [0,1,0,1,0,0|1,0,1]=4 586 B7R1.2 CC1=NNC(=O)O1 24445 [0,1,0,1,0,0|1,0,1]=4 587 B7R1.2 CC1=NOC(N)=C1 71003 [0,1,0,1,0,0|2,0,0]=4 588 B7R1.2 C[C@H]1CCC(=O)O1 P20539 [0,1,0,1,0,0|0,0,2]=4 589 B7R1.2 C[C@H]1COC(=O)O1 28658 [0,1,0,1,0,0|0,0,2]=4 590 B7R1.2 NC1=NC(=O)CS1 31010 [0,1,0,1,0,0|2,0,0]=4 591 B7R1.2 NC1=NCC(=O)N1 CS2769 [0,1,0,1,0,0|2,0,0]=4 592 B7R1.2 NC1=NNC(=O)C1 O10932 [0,1,0,1,0,0|2,0,0]=4 593 B7R1.2 N[C@@H]1COC(=O)C1 FD1172 [0,1,0,1,0,0|0,0,2]=4 594 B7R1.2 O=C1C=CC(=O)N1 29305 [0,1,0,1,0,0|1,0,1]=4 595 B7R1.2 O=C1C=C[C@@H](O)C1 11013 [0,1,0,1,0,0|1,0,1]=4 596 B7R1.2 O=C1CCC(=O)C1 23085 [0,1,0,1,0,0|1,0,1]=4 597 B7R1.2 O=C1CCC(=O)O1 D78120 [0,1,0,1,0,0|0,0,1]=3 598 B7R1.2 O=C1CNC(=O)N1 D70295 [0,1,0,1,0,0|2,0,0]=4 599 B7R1.2 O=C1CNC(=O)O1 64800 [0,1,0,1,0,0|1,0,0]=3 600 B7R1.2 O=C1CNC(=S)N1 D97424 [0,1,0,1,0,0|2,0,0]=4 601 B7R1.2 O=C1COC(=O)C1 T72521 [0,1,0,1,0,0|0,0,1]=3 602 B7R1.2 O=C1CSC(=O)N1 AC7504 [0,1,0,1,0,0|2,0,0]=4 603 B7R1.2 O=C1CSC(=S)N1 F20341 [0,1,0,1,0,0|2,0,0]=4 604 B7R1.2 O=C1C[C@H](O)CO1 H11711 [0,1,0,1,0,0|0,0,2]=4 605 B7R1.2 O=C1OC[C@H](Cl)O1 C13865 [0,1,0,1,0,0|1,0,1]=4 606 B7R1.2 O=C1OC[C@H](F)O1 FD2018 [0,1,0,1,0,0|1,0,1]=4 607 B7R1.3 CC1=CC=CN=N1 35439 [0,1,0,1,0,0|2,0,0]=4 608 B7R1.3 CC1=NC=CC=N1 64045 [0,1,0,1,0,0|2,0,0]=4 609 B7R1.3 CC1=NC=CN=C1 D73175 [0,1,0,1,0,0|2,0,0]=4 610 B7R1.3 CC1=NC=NC=C1 63170 [0,1,0,1,0,0|2,0,0]=4 611 B7R1.3 O=C1C=CC=CN1 D87632 [0,1,0,1,0,0|1,0,1]=4 612 B7R1.3 O=C1C=CC=CO1 F16388 [0,1,0,1,0,0|0,0,1]=3 613 B7R1.3 O=C1C=CC=NN1 65442 [0,1,0,1,0,0|1,0,1]=4 614 B7R1.3 O=C1C=CCCO1 71011 [0,1,0,1,0,0|0,0,2]=4 615 B7R1.3 O=C1C=CN=CN1 30112 [0,1,0,1,0,0|1,0,1]=4 616 B7R1.3 O=C1C=CNC=C1 D82355 [0,1,0,1,0,0|1,0,1]=4 617 B7R1.3 O=C1C=CNC=N1 O12062 [0,1,0,1,0,0|1,0,1]=4 618 B7R1.3 O=C1C=COC=C1 C14156 [0,1,0,1,0,0|1,0,1]=4 619 B7R1.3 O=C1C=NC=CN1 FD9116 [0,1,0,1,0,0|1,0,1]=4 620 B7R1.3 O=C1CCCCO1 20506 [0,1,0,1,0,0|0,0,2]=4 621 B7R1.3 O=C1CCCOC1 67990 [0,1,0,1,0,0|0,0,2]=4 622 B7R1.3 O=C1COCCO1 39291 [0,1,0,1,0,0|0,0,2]=4 623 B7R1.3 O=C1N=CC=CN1 73268 [0,1,0,1,0,0|1,0,1]=4 624 B7R1.3 O=C1N=CC=CN1 O10847 [0,1,0,1,0,0|1,0,1]=4 625 B7R1.3 O=C1NCCCO1 30441 [0,1,0,1,0,0|0,0,2]=4 626 B7R1.3 O=C1OCCCO1 F20507 [0,1,0,1,0,0|0,0,2]=4 627 B7R1.4 CC1=C(Br)C=CS1 23521 [0,1,0,1,0,0|1,1,0]=4 628 B7R1.4 CC1=C(Br)SC=C1 21728 [0,1,0,1,0,0|1,1,0]=4 629 B7R1.4 CC1=C(C)OC=C1 F30226 [0,1,0,1,0,0|1,0,0]=3 630 B7R1.4 CC1=C(C)OC=N1 A10890 [0,1,0,1,0,0|2,0,0]=4 631 B7R1.4 CC1=C(Cl)SC=C1 F11210 [0,1,0,1,0,0|1,1,0]=4 632 B7R1.4 CC1=C(S)C=CO1 F15479 [0,1,0,1,0,0|0,1,0]=3 633 B7R1.4 CC1=NC=CN1C D78061 [0,1,0,1,0,0|2,0,0]=4 634 B7R1.4 CN1C=CN=C1Br 63249 [0,1,0,1,0,0|2,0,0]=4 635 B7R1.4 CN1C=CN=C1Cl Y10383 [0,1,0,1,0,0|2,0,0]=4 636 B7R1.4 CN1C=CN=C1N F11602 [0,1,0,1,0,0|2,0,0]=4 637 B7R1.4 CN1C=CN=C1N FD10517 [0,1,0,1,0,0|2,0,0]=4 638 B7R1.4 CN1C=CN=C1S H10722 [0,1,0,1,0,0|1,1,0]=4 639 B7R1.4 CN1CCOC1=O 70761 [0,1,0,1,0,0|0,0,2]=4 640 B7R1.4 CN1N=CCC1=O O10424 [0,1,0,1,0,0|2,0,0]=4 641 B7R1.4 CN1NC=CC1=O F17237 [0,1,0,1,0,0|2,0,0]=4 642 B7R1.4 CN1SC=CC1=O D71148 [0,1,0,1,0,0|1,1,0]=4 643 B7R1.4 CN1SC=CC1=O D92969 [0,1,0,1,0,0|1,1,0]=4 644 B7R1.4 C[C@H]1CCOC1=O D70164 [0,1,0,1,0,0|0,0,2]=4 645 B7R1.4 N[C@H]1CCOC1=O 28853 [0,1,0,1,0,0|0,0,2]=4 646 B7R1.4 N[C@H]1CCOC1=O F14759 [0,1,0,1,0,0|0,0,2]=4 647 B7R1.4 N[C@H]1CCOC1=O FD1139 [0,1,0,1,0,0|0,0,2]=4 648 B7R1.4 N[C@H]1CCOC1=O FD1142 [0,1,0,1,0,0|0,0,2]=4 649 B7R1.4 N[C@H]1CCOC1=O W12226 [0,1,0,1,0,0|0,0,2]=4 650 B7R1.4 O=C1CCC=C1Br D82390 [0,1,0,1,0,0|1,0,1]=4 651 B7R1.4 O=C1CCC=C1O 25221 [0,1,0,1,0,0|1,0,1]=4 652 B7R1.4 O=C1OCC[C@@H]1Br H10671 [0,1,0,1,0,0|0,0,2]=4 653 B7R1.4 O=C1OCC[C@@H]1O A12215 [0,1,0,1,0,0|0,0,2]=4 654 B7R1.4 O=C1OCC[C@@H]1O T72635 [0,1,0,1,0,0|0,0,2]=4 655 B7R1.14 O=S1(=O)C=CCO1 24700 [0,1,0,1,0,0|2,0,0]=4