0 B6R0.3 B(C(C)CC)(O)O TS85136 [0,0,0,0,0,0|1,0,3]=4 1 B6R0.3 C#CC(C(=O)O)O TS31488 [0,0,0,0,0,0|1,0,3]=4 2 B6R0.3 C(=O)(C(=O)NN)N TS31631 [0,0,0,0,0,0|4,0,0]=4 3 B6R0.3 C(C(=O)C(=O)O)Br TS43180 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.3 C(C(=O)C(=O)O)Cl TS04936 [0,0,0,0,0,0|2,0,1]=3 5 B6R0.3 C(C(=O)C(=O)[O-])F TS05303 [0,0,0,0,0,0|2,0,2]=4 6 B6R0.3 C(C(=O)C(=O)[O-])O TS05302 [0,0,0,0,0,0|2,0,2]=4 7 B6R0.3 C(C(=O)C(=O)[O-])S TS06647 [0,0,0,0,0,0|2,0,2]=4 8 B6R0.3 C(C(C(=O)O)Br)Br TS47141 [0,0,0,0,0,0|2,0,2]=4 9 B6R0.3 C(C(C(=O)O)Cl)Cl TS06814 [0,0,0,0,0,0|2,0,2]=4 10 B6R0.3 C(C(C(=O)O)N)Cl TS04985 [0,0,0,0,0,0|2,0,2]=4 11 B6R0.3 C(C(C(=O)O)N)F TS31750 [0,0,0,0,0,0|2,0,2]=4 12 B6R0.3 C(C(C(=O)O)N)N TS15412 [0,0,0,0,0,0|2,0,2]=4 13 B6R0.3 C(C(C(=O)O)N)N TS55876 [0,0,0,0,0,0|2,0,2]=4 14 B6R0.3 C(C(C(=O)O)N)O TS04070 [0,0,0,0,0,0|2,0,2]=4 15 B6R0.3 C(C(C(=O)O)N)O TS93662 [0,0,0,0,0,0|2,0,2]=4 16 B6R0.3 C(C(C(=O)O)O)Cl TS36024 [0,0,0,0,0,0|2,0,2]=4 17 B6R0.3 C(C(C(=O)O)O)N TS55880 [0,0,0,0,0,0|2,0,2]=4 18 B6R0.3 C(C(C(=O)O)O)O TS31726 [0,0,0,0,0,0|2,0,2]=4 19 B6R0.3 C([C@@H](C(=O)O)Br)O TS12635 [0,0,0,0,0,0|2,0,2]=4 20 B6R0.3 C([C@@H](C(=O)O)N)Cl TS04984 [0,0,0,0,0,0|2,0,2]=4 21 B6R0.3 C([C@@H](C(=O)O)N)Cl TS42100 [0,0,0,0,0,0|2,0,2]=4 22 B6R0.3 C([C@@H](C(=O)O)N)N TS01513 [0,0,0,0,0,0|2,0,2]=4 23 B6R0.3 C([C@@H](C(=O)O)N)O TS04071 [0,0,0,0,0,0|2,0,2]=4 24 B6R0.3 C([C@@H](C(=O)O)N)S TS85225 [0,0,0,0,0,0|2,0,2]=4 25 B6R0.3 C([C@@H](C(=O)O)O)Cl TS05066 [0,0,0,0,0,0|2,0,2]=4 26 B6R0.3 C([C@@H](C(=O)O)O)N TS04069 [0,0,0,0,0,0|2,0,2]=4 27 B6R0.3 C([C@H](C(=O)O)N)Cl TS42101 [0,0,0,0,0,0|2,0,2]=4 28 B6R0.3 C([C@H](C(=O)O)N)N TS01408 [0,0,0,0,0,0|2,0,2]=4 29 B6R0.3 C([C@H](C(=O)O)N)N TS04022 [0,0,0,0,0,0|2,0,2]=4 30 B6R0.3 C([C@H](C(=O)O)N)O TS07918 [0,0,0,0,0,0|2,0,2]=4 31 B6R0.3 C([C@H](C(=O)O)N)S TS32459 [0,0,0,0,0,0|2,0,2]=4 32 B6R0.3 C([C@H](C(=O)O)O)N TS04068 [0,0,0,0,0,0|2,0,2]=4 33 B6R0.3 C=C(CBr)C(=O)O TS42841 [0,0,0,0,0,0|1,0,2]=3 34 B6R0.3 C=CC(=C(F)F)F TS04131 [0,0,0,0,0,0|3,0,1]=4 35 B6R0.3 C=CC(C(=O)O)N TS07917 [0,0,0,0,0,0|1,0,2]=3 36 B6R0.3 C=C[C@@H](C(=O)O)N TS31547 [0,0,0,0,0,0|1,0,2]=3 37 B6R0.3 C=C[C@H](C(=O)O)N TS31536 [0,0,0,0,0,0|1,0,2]=3 38 B6R0.3 CC(=C)C(=O)NC TS03820 [0,0,0,0,0,0|4,0,0]=4 39 B6R0.3 CC(=C)C(=O)OC TS31500 [0,0,0,0,0,0|4,0,0]=4 40 B6R0.3 CC(=NO)C(=O)C TS31543 [0,0,0,0,0,0|3,0,0]=3 41 B6R0.3 CC(=O)C(=O)OC TS31579 [0,0,0,0,0,0|3,0,0]=3 42 B6R0.3 CC(=O)N(C)C=C TS59326 [0,0,0,0,0,0|2,0,1]=3 43 B6R0.3 CC(=O)N(C)OC TS56410 [0,0,0,0,0,0|3,0,0]=3 44 B6R0.3 CC(C(=O)C)SC TS32356 [0,0,0,0,0,0|2,0,1]=3 45 B6R0.3 CC(C(=O)O)NC TS31640 [0,0,0,0,0,0|1,0,1]=2 46 B6R0.3 CC(C(=O)OC)O TS31661 [0,0,0,0,0,0|3,0,1]=4 47 B6R0.3 CC(C=C)C(=C)C TS03723 [0,0,0,0,0,0|2,0,2]=4 48 B6R0.3 CC(C=C)C(=O)O TS03843 [0,0,0,0,0,0|0,0,2]=2 49 B6R0.3 CC(CN)C(=O)O TS04859 [0,0,0,0,0,0|1,0,2]=3 50 B6R0.3 CC(CN)C(=O)O TS31641 [0,0,0,0,0,0|1,0,2]=3 51 B6R0.3 CC(CO)C(=O)C TS03953 [0,0,0,0,0,0|2,0,2]=4 52 B6R0.3 CC(CS)C(=O)O TS04823 [0,0,0,0,0,0|1,0,2]=3 53 B6R0.3 CC=C(C)C(=O)C TS31447 [0,0,0,0,0,0|1,0,0]=1 54 B6R0.3 CC=C(C)C(=O)Cl TS04767 [0,0,0,0,0,0|1,0,0]=1 55 B6R0.3 CC=C(C)C(=O)O TS03838 [0,0,0,0,0,0|0,0,0]=0 56 B6R0.3 CC=C(C)C(=O)O TS03840 [0,0,0,0,0,0|0,0,0]=0 57 B6R0.3 CC=C(C)C(C)C TS03807 [0,0,0,0,0,0|2,0,1]=3 58 B6R0.3 CC=C(C)C(C)C TS31450 [0,0,0,0,0,0|2,0,1]=3 59 B6R0.3 CCC(=C(F)F)F TS04180 [0,0,0,0,0,0|3,0,1]=4 60 B6R0.3 CCC(=O)C(=O)C TS03844 [0,0,0,0,0,0|2,0,1]=3 61 B6R0.3 CCC(=O)C(=O)O TS31578 [0,0,0,0,0,0|1,0,1]=2 62 B6R0.3 CCC(=O)C(=O)[O-] TS05001 [0,0,0,0,0,0|1,0,2]=3 63 B6R0.3 CCC(C(=O)Br)Br TS52915 [0,0,0,0,0,0|2,0,2]=4 64 B6R0.3 CCC(C(=O)C)S TS32355 [0,0,0,0,0,0|2,0,2]=4 65 B6R0.3 CCC(C(=O)Cl)Br TS48787 [0,0,0,0,0,0|2,0,2]=4 66 B6R0.3 CCC(C(=O)Cl)Cl TS37465 [0,0,0,0,0,0|2,0,2]=4 67 B6R0.3 CCC(C(=O)N)Cl TS04875 [0,0,0,0,0,0|2,0,2]=4 68 B6R0.3 CCC(C(=O)N)N TS93870 [0,0,0,0,0,0|2,0,2]=4 69 B6R0.3 CCC(C(=O)N)N TS94086 [0,0,0,0,0,0|2,0,2]=4 70 B6R0.3 CCC(C(=O)O)Br TS12329 [0,0,0,0,0,0|1,0,2]=3 71 B6R0.3 CCC(C(=O)O)Cl TS04940 [0,0,0,0,0,0|1,0,2]=3 72 B6R0.3 CCC(C(=O)O)N TS45781 [0,0,0,0,0,0|1,0,2]=3 73 B6R0.3 CCC(C(=O)O)N TS47470 [0,0,0,0,0,0|1,0,2]=3 74 B6R0.3 CCC(C(=O)O)O TS31670 [0,0,0,0,0,0|1,0,2]=3 75 B6R0.3 CCC(C(=O)[O-])O TS05131 [0,0,0,0,0,0|1,0,3]=4 76 B6R0.3 CCC(C)C(=O)C TS31518 [0,0,0,0,0,0|1,0,2]=3 77 B6R0.3 CCC(C)C(=O)Cl TS04836 [0,0,0,0,0,0|1,0,2]=3 78 B6R0.3 CCC(C)C(=O)O TS03945 [0,0,0,0,0,0|0,0,2]=2 79 B6R0.3 CCC(C)C(C)O TS03961 [0,0,0,0,0,0|1,0,3]=4 80 B6R0.3 CCN(C)C(=O)Cl TS56394 [0,0,0,0,0,0|2,0,1]=3 81 B6R0.3 CC[C@@H](C(=O)O)Br TS12334 [0,0,0,0,0,0|1,0,2]=3 82 B6R0.3 CC[C@@H](C(=O)O)N TS46633 [0,0,0,0,0,0|1,0,2]=3 83 B6R0.3 CC[C@@H](C(=O)O)O TS08124 [0,0,0,0,0,0|1,0,2]=3 84 B6R0.3 CC[C@H](C(=O)N)N TS93011 [0,0,0,0,0,0|2,0,2]=4 85 B6R0.3 CC[C@H](C(=O)O)Br TS12332 [0,0,0,0,0,0|1,0,2]=3 86 B6R0.3 CC[C@H](C(=O)O)N TS64880 [0,0,0,0,0,0|1,0,2]=3 87 B6R0.3 CN(C(=O)N)N=O TS01611 [0,0,0,0,0,0|4,0,0]=4 88 B6R0.3 COC(=O)C(=C)F TS31658 [0,0,0,0,0,0|4,0,0]=4 89 B6R0.3 COC(=O)C(=O)Cl TS34587 [0,0,0,0,0,0|3,0,0]=3 90 B6R0.3 COC(=O)C(=O)N TS31629 [0,0,0,0,0,0|3,0,0]=3 91 B6R0.3 C[C@@H](C(=O)O)NC TS31642 [0,0,0,0,0,0|1,0,1]=2 92 B6R0.3 C[C@@H](C(=O)O)NC TS37312 [0,0,0,0,0,0|1,0,1]=2 93 B6R0.3 C[C@@H](C(=O)O)OC TS31663 [0,0,0,0,0,0|1,0,1]=2 94 B6R0.3 C[C@@H](C(=O)OC)O TS39673 [0,0,0,0,0,0|3,0,1]=4 95 B6R0.3 C[C@@H](CO)C(=O)O TS04019 [0,0,0,0,0,0|1,0,2]=3 96 B6R0.3 C[C@H](C(=O)N)OC TS31644 [0,0,0,0,0,0|2,0,1]=3 97 B6R0.3 C[C@H](C(=O)OC)O TS04018 [0,0,0,0,0,0|3,0,1]=4 98 B6R0.3 C[C@H](CCl)C(=O)Cl TS06547 [0,0,0,0,0,0|2,0,2]=4 99 B6R0.3 C[C@H](CO)C(=O)O TS31672 [0,0,0,0,0,0|1,0,2]=3 100 B5R0.1 C#CCC(=O)O TS03477 [1,0,0,0,0,0|0,0,3]=4 101 B5R0.1 C(=CCl)C(=O)O TS31733 [1,0,0,0,0,0|1,0,0]=2 102 B5R0.1 C(=CCl)C(=O)O TS59459 [1,0,0,0,0,0|1,0,0]=2 103 B5R0.1 C(=CI)C(=O)O TS53940 [1,0,0,0,0,0|1,0,0]=2 104 B5R0.1 C(=O)NC(=O)N TS71797 [1,0,0,0,0,0|3,0,0]=4 105 B5R0.1 C(C#N)C(=O)O TS71730 [1,0,0,0,0,0|1,0,2]=4 106 B5R0.1 C(CBr)C(=O)O TS09493 [1,0,0,0,0,0|1,0,2]=4 107 B5R0.1 C(CCl)C(=O)O TS04159 [1,0,0,0,0,0|1,0,2]=4 108 B5R0.1 C(CI)C(=O)O TS18918 [1,0,0,0,0,0|1,0,2]=4 109 B5R0.1 C(CN)C(=O)O TS02667 [1,0,0,0,0,0|1,0,2]=4 110 B5R0.1 C(CO)C(=O)O TS16373 [1,0,0,0,0,0|1,0,2]=4 111 B5R0.1 C(CS)C(=O)O TS04091 [1,0,0,0,0,0|1,0,2]=4 112 B5R0.1 C=CCC(=O)O TS03525 [1,0,0,0,0,0|0,0,2]=3 113 B5R0.1 C=CCP(=O)O TS31725 [1,0,0,0,0,0|1,0,2]=4 114 B5R0.1 C=CNC(=O)N TS71741 [1,0,0,0,0,0|2,0,1]=4 115 B5R0.1 C=COC(=O)Cl TS31731 [1,0,0,0,0,0|2,0,1]=4 116 B5R0.1 C=COC(=O)N TS03553 [1,0,0,0,0,0|2,0,1]=4 117 B5R0.1 CC#CC(=O)O TS55183 [1,0,0,0,0,0|0,0,2]=3 118 B5R0.1 CC(=CC=C)C TS03470 [1,0,0,0,0,0|2,0,1]=4 119 B5R0.1 CC(=CC=O)C TS03497 [1,0,0,0,0,0|3,0,0]=4 120 B5R0.1 CC(=O)C=NO TS03554 [1,0,0,0,0,0|3,0,0]=4 121 B5R0.1 CC(=O)COC TS03573 [1,0,0,0,0,0|2,0,1]=4 122 B5R0.1 CC(=O)CSC TS31685 [1,0,0,0,0,0|2,0,1]=4 123 B5R0.1 CC(=O)NSC TS31708 [1,0,0,0,0,0|3,0,0]=4 124 B5R0.1 CC(=O)OC=C TS03528 [1,0,0,0,0,0|2,0,1]=4 125 B5R0.1 CC(=O)OC=O TS71794 [1,0,0,0,0,0|3,0,0]=4 126 B5R0.1 CC(=O)O[Hg]C TS30965 [1,0,0,0,0,0|3,0,0]=4 127 B5R0.1 CC=CC(=O)C TS03499 [1,0,0,0,0,0|1,0,0]=2 128 B5R0.1 CC=CC(=O)Cl TS04051 [1,0,0,0,0,0|1,0,0]=2 129 B5R0.1 CC=CC(=O)N TS03508 [1,0,0,0,0,0|1,0,0]=2 130 B5R0.1 CC=CC(=O)O TS03526 [1,0,0,0,0,0|0,0,0]=1 131 B5R0.1 CC=CC(=O)[O-] TS05036 [1,0,0,0,0,0|0,0,1]=2 132 B5R0.1 CC=CC(C)C TS71719 [1,0,0,0,0,0|2,0,1]=4 133 B5R0.1 CC=CC(C)O TS71747 [1,0,0,0,0,0|1,0,1]=3 134 B5R0.1 CCC=C(C)C TS71718 [1,0,0,0,0,0|2,0,1]=4 135 B5R0.1 CCC=C(F)F TS03652 [1,0,0,0,0,0|2,0,1]=4 136 B5R0.1 CCCC(=O)Br TS40964 [1,0,0,0,0,0|1,0,2]=4 137 B5R0.1 CCCC(=O)C TS71754 [1,0,0,0,0,0|1,0,2]=4 138 B5R0.1 CCCC(=O)Cl TS16539 [1,0,0,0,0,0|1,0,2]=4 139 B5R0.1 CCCC(=O)N TS03561 [1,0,0,0,0,0|1,0,2]=4 140 B5R0.1 CCCC(=O)O TS03572 [1,0,0,0,0,0|0,0,2]=3 141 B5R0.1 CCCC(=O)O TS63934 [1,0,0,0,0,0|0,0,2]=3 142 B5R0.1 CCCC(=O)[O-] TS04184 [1,0,0,0,0,0|0,0,3]=4 143 B5R0.1 CCCC(=O)[O-] TS04232 [1,0,0,0,0,0|0,0,3]=4 144 B5R0.1 CCCC(=O)[O-] TS44539 [1,0,0,0,0,0|0,0,3]=4 145 B5R0.1 CCCC(=S)O TS04825 [1,0,0,0,0,0|0,1,2]=4 146 B5R0.1 CCNC(=O)C TS03563 [1,0,0,0,0,0|2,0,1]=4 147 B5R0.1 CCNC(=O)N TS03591 [1,0,0,0,0,0|2,0,1]=4 148 B5R0.1 CCOC(=O)C TS03585 [1,0,0,0,0,0|2,0,1]=4 149 B5R0.1 CCOC(=O)C TS03625 [1,0,0,0,0,0|2,0,1]=4 150 B5R0.1 CCOC(=O)C TS71827 [1,0,0,0,0,0|2,0,1]=4 151 B5R0.1 CCOC(=O)Cl TS56143 [1,0,0,0,0,0|2,0,1]=4 152 B5R0.1 CCOC(=O)N TS59479 [1,0,0,0,0,0|2,0,1]=4 153 B5R0.1 CNCC(=O)N TS36031 [1,0,0,0,0,0|2,0,1]=4 154 B5R0.1 CNCC(=O)O TS34582 [1,0,0,0,0,0|1,0,1]=3 155 B5R0.1 CNCC(=O)O TS36080 [1,0,0,0,0,0|1,0,1]=3 156 B5R0.1 CNCC(=O)[O-] TS04231 [1,0,0,0,0,0|1,0,2]=4 157 B5R0.1 COCC(=O)O TS03620 [1,0,0,0,0,0|1,0,1]=3 158 B5R0.1 CSCC(=O)N TS93570 [1,0,0,0,0,0|2,0,1]=4 159 B5R0.3 C(=O)C(C=O)Br TS00849 [1,0,0,0,0,0|2,0,1]=4 160 B5R0.3 C(=O)C(C=O)Cl TS31730 [1,0,0,0,0,0|2,0,1]=4 161 B5R0.3 C(=O)C(C=O)F TS03615 [1,0,0,0,0,0|2,0,1]=4 162 B5R0.3 C(=O)N(C=O)[Na] TS31363 [1,0,0,0,0,0|3,0,0]=4 163 B5R0.3 C(C(=CBr)Br)O TS21960 [1,0,0,0,0,0|2,0,1]=4 164 B5R0.3 CC(=CN)C=O TS07741 [1,0,0,0,0,0|1,0,0]=2 165 B5R0.3 CC(CO)C=C TS71745 [1,0,0,0,0,0|0,0,3]=4 166 B5R0.3 CC=C(C)C=C TS03466 [1,0,0,0,0,0|1,0,0]=2 167 B5R0.3 CC=C(C)C=C TS71680 [1,0,0,0,0,0|1,0,0]=2 168 B5R0.3 CC=C(C)C=O TS03488 [1,0,0,0,0,0|0,0,0]=1 169 B5R0.3 CC=C(C=O)Cl TS04052 [1,0,0,0,0,0|1,0,0]=2 170 B5R0.3 CC=C(CO)Br TS40966 [1,0,0,0,0,0|1,0,1]=3 171 B5R0.3 CCC(=C)C=C TS71686 [1,0,0,0,0,0|1,0,2]=4 172 B5R0.3 CCC(=NO)C TS03558 [1,0,0,0,0,0|1,0,1]=3 173 B5R0.3 CCC(=O)C=C TS03496 [1,0,0,0,0,0|2,0,1]=4 174 B5R0.3 CCC(=O)C=O TS03524 [1,0,0,0,0,0|1,0,1]=3 175 B5R0.3 CCC(=O)CO TS05538 [1,0,0,0,0,0|1,0,2]=4 176 B5R0.3 CCC(C)C=O TS03536 [1,0,0,0,0,0|0,0,2]=3 177 B5R0.3 CCC(C)CO TS03593 [1,0,0,0,0,0|0,0,3]=4 178 B5R0.3 CCN(C)N=O TS03588 [1,0,0,0,0,0|2,0,1]=4 179 B5R0.3 COC(=O)C=C TS03529 [1,0,0,0,0,0|3,0,0]=4 180 B5R0.3 COC(=O)C=O TS65230 [1,0,0,0,0,0|2,0,0]=3 181 B5R0.3 COC(=O)CO TS03617 [1,0,0,0,0,0|2,0,1]=4 182 B5R0.5 B(C(=C)C)(O)O TS94670 [1,0,0,0,0,0|1,0,1]=3 183 B5R0.5 B(C(C)C)(O)O TS56191 [1,0,0,0,0,0|1,0,2]=4 184 B5R0.5 C(=N)(N)S(=O)O TS31766 [1,0,0,0,0,0|3,0,0]=4 185 B5R0.5 C(=O)(C(=O)Cl)Cl TS39922 [1,0,0,0,0,0|3,0,0]=4 186 B5R0.5 C(=O)(C(=O)F)F TS71886 [1,0,0,0,0,0|3,0,0]=4 187 B5R0.5 C(=O)(C(=O)N)N TS03568 [1,0,0,0,0,0|3,0,0]=4 188 B5R0.5 C(=O)(C(=O)O)N TS01624 [1,0,0,0,0,0|2,0,0]=3 189 B5R0.5 C(=O)(C(=O)O)O TS03614 [1,0,0,0,0,0|2,0,0]=3 190 B5R0.5 C(=O)(C(=O)O)O TS07631 [1,0,0,0,0,0|2,0,0]=3 191 B5R0.5 C(=O)(C(=O)O)O TS11826 [1,0,0,0,0,0|2,0,0]=3 192 B5R0.5 C(=O)(C(=O)O)O TS40816 [1,0,0,0,0,0|2,0,0]=3 193 B5R0.5 C(=O)(C(=O)O)O TS63351 [1,0,0,0,0,0|2,0,0]=3 194 B5R0.5 C(=O)(C(=O)[O-])N TS04229 [1,0,0,0,0,0|2,0,1]=4 195 B5R0.5 C(=O)(C(=O)[O-])N TS36215 [1,0,0,0,0,0|2,0,1]=4 196 B5R0.5 C(=O)(C(=O)[O-])O TS05512 [1,0,0,0,0,0|2,0,0]=3 197 B5R0.5 C(=O)(C(=O)[O-])O TS36266 [1,0,0,0,0,0|2,0,0]=3 198 B5R0.5 C(=O)(C(=O)[O-])[O-] TS05006 [1,0,0,0,0,0|2,0,1]=4 199 B5R0.5 C(=O)(C(=O)[O-])[O-] TS05857 [1,0,0,0,0,0|2,0,1]=4 200 B5R0.5 C(=O)(C(=O)[O-])[O-] TS06648 [1,0,0,0,0,0|2,0,1]=4 201 B5R0.5 C(=O)(C(=O)[O-])[O-] TS13762 [1,0,0,0,0,0|2,0,1]=4 202 B5R0.5 C(=O)(C(=O)[O-])[O-] TS14333 [1,0,0,0,0,0|2,0,1]=4 203 B5R0.5 C(=O)(C(=O)[O-])[O-] TS15086 [1,0,0,0,0,0|2,0,1]=4 204 B5R0.5 C(=O)(C(=O)[O-])[O-] TS15286 [1,0,0,0,0,0|2,0,1]=4 205 B5R0.5 C(=O)(C(=O)[O-])[O-] TS17741 [1,0,0,0,0,0|2,0,1]=4 206 B5R0.5 C(=O)(C(=O)[O-])[O-] TS20296 [1,0,0,0,0,0|2,0,1]=4 207 B5R0.5 C(=O)(C(=O)[O-])[O-] TS24300 [1,0,0,0,0,0|2,0,1]=4 208 B5R0.5 C(=O)(C(=O)[O-])[O-] TS31568 [1,0,0,0,0,0|2,0,1]=4 209 B5R0.5 C(=O)(C(=O)[O-])[O-] TS35772 [1,0,0,0,0,0|2,0,1]=4 210 B5R0.5 C(=O)(C(=O)[O-])[O-] TS72048 [1,0,0,0,0,0|2,0,1]=4 211 B5R0.5 C(=O)(C(=O)[O-])[O-] TS72503 [1,0,0,0,0,0|2,0,1]=4 212 B5R0.5 C(=O)(C(=O)[O-])[O-] TS73371 [1,0,0,0,0,0|2,0,1]=4 213 B5R0.5 C(=O)(C(=O)[O-])[O-] TS74979 [1,0,0,0,0,0|2,0,1]=4 214 B5R0.5 C(=O)(C(=O)[O-])[O-] TS75113 [1,0,0,0,0,0|2,0,1]=4 215 B5R0.5 C(=O)(C(=O)[O-])[O-] TS75293 [1,0,0,0,0,0|2,0,1]=4 216 B5R0.5 C(=O)(C(=O)[O-])[O-] TS75342 [1,0,0,0,0,0|2,0,1]=4 217 B5R0.5 C(=O)(C(=O)[O-])[O-] TS78240 [1,0,0,0,0,0|2,0,1]=4 218 B5R0.5 C(=O)(C(=O)[O-])[O-] TS83830 [1,0,0,0,0,0|2,0,1]=4 219 B5R0.5 C(=O)(C(=O)[O-])[O-] TS83860 [1,0,0,0,0,0|2,0,1]=4 220 B5R0.5 C(=O)(C(=O)[O-])[O-] TS83891 [1,0,0,0,0,0|2,0,1]=4 221 B5R0.5 C(=O)(C(=O)[O-])[O-] TS84091 [1,0,0,0,0,0|2,0,1]=4 222 B5R0.5 C(=O)(C(=O)[O-])[O-] TS84176 [1,0,0,0,0,0|2,0,1]=4 223 B5R0.5 C(=O)(C(=O)[O-])[O-] TS84599 [1,0,0,0,0,0|2,0,1]=4 224 B5R0.5 C(=O)(C(=O)[O-])[O-] TS84655 [1,0,0,0,0,0|2,0,1]=4 225 B5R0.5 C(=O)(C(=O)[O-])[O-] TS94729 [1,0,0,0,0,0|2,0,1]=4 226 B5R0.5 C(C(=O)O)(Br)Br TS22308 [1,0,0,0,0,0|2,0,1]=4 227 B5R0.5 C(C(=O)O)(Cl)Br TS45685 [1,0,0,0,0,0|2,0,1]=4 228 B5R0.5 C(C(=O)O)(F)Cl TS31986 [1,0,0,0,0,0|2,0,1]=4 229 B5R0.5 C(C(=O)O)(F)F TS01438 [1,0,0,0,0,0|2,0,1]=4 230 B5R0.5 C=C(C(=O)Cl)F TS04157 [1,0,0,0,0,0|2,0,0]=3 231 B5R0.5 C=C(C(=O)O)Br TS40957 [1,0,0,0,0,0|1,0,0]=2 232 B5R0.5 C=C(C(=O)O)Cl TS31732 [1,0,0,0,0,0|1,0,0]=2 233 B5R0.5 C=C(C(=O)O)F TS03616 [1,0,0,0,0,0|1,0,0]=2 234 B5R0.5 C=C(C(=O)[O-])Cl TS36375 [1,0,0,0,0,0|1,0,1]=3 235 B5R0.5 CC(=C(C)Br)C TS07531 [1,0,0,0,0,0|2,0,0]=3 236 B5R0.5 CC(=C(C)C)C TS71721 [1,0,0,0,0,0|2,0,0]=3 237 B5R0.5 CC(=C(C)[NH3+])C TS04005 [1,0,0,0,0,0|2,0,0]=3 238 B5R0.5 CC(=C(Cl)Cl)Cl TS07132 [1,0,0,0,0,0|3,0,0]=4 239 B5R0.5 CC(=C)C(=C)C TS71685 [1,0,0,0,0,0|2,0,0]=3 240 B5R0.5 CC(=C)C(=O)C TS03485 [1,0,0,0,0,0|1,0,0]=2 241 B5R0.5 CC(=C)C(=O)Cl TS56226 [1,0,0,0,0,0|1,0,0]=2 242 B5R0.5 CC(=C)C(=O)F TS03570 [1,0,0,0,0,0|1,0,0]=2 243 B5R0.5 CC(=C)C(=O)N TS71737 [1,0,0,0,0,0|1,0,0]=2 244 B5R0.5 CC(=C)C(=O)O TS56224 [1,0,0,0,0,0|0,0,0]=1 245 B5R0.5 CC(=C)C(=O)[O-] TS03649 [1,0,0,0,0,0|0,0,1]=2 246 B5R0.5 CC(=C)C(=O)[O-] TS04134 [1,0,0,0,0,0|0,0,1]=2 247 B5R0.5 CC(=C)C(=O)[O-] TS17588 [1,0,0,0,0,0|0,0,1]=2 248 B5R0.5 CC(=C)C(=O)[O-] TS17954 [1,0,0,0,0,0|0,0,1]=2 249 B5R0.5 CC(=C)C(=O)[O-] TS20934 [1,0,0,0,0,0|0,0,1]=2 250 B5R0.5 CC(=C)C(=O)[O-] TS25799 [1,0,0,0,0,0|0,0,1]=2 251 B5R0.5 CC(=C)C(=O)[O-] TS35997 [1,0,0,0,0,0|0,0,1]=2 252 B5R0.5 CC(=C)C(=O)[O-] TS45223 [1,0,0,0,0,0|0,0,1]=2 253 B5R0.5 CC(=C)C(=O)[O-] TS60851 [1,0,0,0,0,0|0,0,1]=2 254 B5R0.5 CC(=C)C(=O)[O-] TS67081 [1,0,0,0,0,0|0,0,1]=2 255 B5R0.5 CC(=C)C(=O)[O-] TS68528 [1,0,0,0,0,0|0,0,1]=2 256 B5R0.5 CC(=C)C(=O)[O-] TS70135 [1,0,0,0,0,0|0,0,1]=2 257 B5R0.5 CC(=C)C(=O)[O-] TS78671 [1,0,0,0,0,0|0,0,1]=2 258 B5R0.5 CC(=C)[N+](=O)[O-] TS03555 [1,0,0,0,0,0|1,0,1]=3 259 B5R0.5 CC(=O)C(=O)C TS03530 [1,0,0,0,0,0|2,0,0]=3 260 B5R0.5 CC(=O)C(=O)O TS71795 [1,0,0,0,0,0|1,0,0]=2 261 B5R0.5 CC(=O)C(=O)[O-] TS04176 [1,0,0,0,0,0|1,0,1]=3 262 B5R0.5 CC(=O)C(=O)[O-] TS36114 [1,0,0,0,0,0|1,0,1]=3 263 B5R0.5 CC(=O)C(=O)[O-] TS44476 [1,0,0,0,0,0|1,0,1]=3 264 B5R0.5 CC(=O)C(=O)[O-] TS71885 [1,0,0,0,0,0|1,0,1]=3 265 B5R0.5 CC(=O)C(O)O TS46028 [1,0,0,0,0,0|1,0,2]=4 266 B5R0.5 CC(=O)N(C)C TS03557 [1,0,0,0,0,0|2,0,0]=3 267 B5R0.5 CC(=S)N(C)C TS04015 [1,0,0,0,0,0|2,1,0]=4 268 B5R0.5 CC(C(=C)C)O TS71758 [1,0,0,0,0,0|1,0,1]=3 269 B5R0.5 CC(C(=O)Br)Br TS93904 [1,0,0,0,0,0|2,0,1]=4 270 B5R0.5 CC(C(=O)C)Br TS40972 [1,0,0,0,0,0|2,0,1]=4 271 B5R0.5 CC(C(=O)C)Cl TS31738 [1,0,0,0,0,0|2,0,1]=4 272 B5R0.5 CC(C(=O)C)F TS71828 [1,0,0,0,0,0|2,0,1]=4 273 B5R0.5 CC(C(=O)C)O TS03581 [1,0,0,0,0,0|2,0,1]=4 274 B5R0.5 CC(C(=O)C)S TS60015 [1,0,0,0,0,0|2,0,1]=4 275 B5R0.5 CC(C(=O)Cl)Br TS45375 [1,0,0,0,0,0|2,0,1]=4 276 B5R0.5 CC(C(=O)Cl)Cl TS36199 [1,0,0,0,0,0|2,0,1]=4 277 B5R0.5 CC(C(=O)N)Br TS10108 [1,0,0,0,0,0|2,0,1]=4 278 B5R0.5 CC(C(=O)N)Cl TS04116 [1,0,0,0,0,0|2,0,1]=4 279 B5R0.5 CC(C(=O)N)O TS71825 [1,0,0,0,0,0|2,0,1]=4 280 B5R0.5 CC(C(=O)O)Br TS10263 [1,0,0,0,0,0|1,0,1]=3 281 B5R0.5 CC(C(=O)O)Br TS41327 [1,0,0,0,0,0|1,0,1]=3 282 B5R0.5 CC(C(=O)O)Cl TS04158 [1,0,0,0,0,0|1,0,1]=3 283 B5R0.5 CC(C(=O)O)F TS02005 [1,0,0,0,0,0|1,0,1]=3 284 B5R0.5 CC(C(=O)O)N TS71826 [1,0,0,0,0,0|1,0,1]=3 285 B5R0.5 CC(C(=O)O)O TS03619 [1,0,0,0,0,0|1,0,1]=3 286 B5R0.5 CC(C(=O)O)O TS69796 [1,0,0,0,0,0|1,0,1]=3 287 B5R0.5 CC(C(=O)O)S TS04090 [1,0,0,0,0,0|1,0,1]=3 288 B5R0.5 CC(C(=O)[O-])O TS04267 [1,0,0,0,0,0|1,0,2]=4 289 B5R0.5 CC(C(=O)[O-])O TS21805 [1,0,0,0,0,0|1,0,2]=4 290 B5R0.5 CC(C(=O)[O-])O TS25875 [1,0,0,0,0,0|1,0,2]=4 291 B5R0.5 CC(C(=O)[O-])O TS49421 [1,0,0,0,0,0|1,0,2]=4 292 B5R0.5 CC(C(=O)[O-])O TS53785 [1,0,0,0,0,0|1,0,2]=4 293 B5R0.5 CC(C(=O)[O-])O TS60724 [1,0,0,0,0,0|1,0,2]=4 294 B5R0.5 CC(C(=O)[O-])O TS67922 [1,0,0,0,0,0|1,0,2]=4 295 B5R0.5 CC(C(=O)[O-])O TS82339 [1,0,0,0,0,0|1,0,2]=4 296 B5R0.5 CC(C(=O)[O-])O TS93633 [1,0,0,0,0,0|1,0,2]=4 297 B5R0.5 CC(C(=O)[O-])O TS94684 [1,0,0,0,0,0|1,0,2]=4 298 B5R0.5 CC(C(=O)[O-])O TS94690 [1,0,0,0,0,0|1,0,2]=4 299 B5R0.5 CC(C)C(=C)C TS71720 [1,0,0,0,0,0|2,0,1]=4 300 B5R0.5 CC(C)C(=N)N TS03540 [1,0,0,0,0,0|2,0,1]=4 301 B5R0.5 CC(C)C(=N)N TS32540 [1,0,0,0,0,0|2,0,1]=4 302 B5R0.5 CC(C)C(=O)Br TS40967 [1,0,0,0,0,0|1,0,1]=3 303 B5R0.5 CC(C)C(=O)C TS39716 [1,0,0,0,0,0|1,0,1]=3 304 B5R0.5 CC(C)C(=O)Cl TS31739 [1,0,0,0,0,0|1,0,1]=3 305 B5R0.5 CC(C)C(=O)F TS71829 [1,0,0,0,0,0|1,0,1]=3 306 B5R0.5 CC(C)C(=O)N TS01506 [1,0,0,0,0,0|1,0,1]=3 307 B5R0.5 CC(C)C(=O)O TS85221 [1,0,0,0,0,0|0,0,1]=2 308 B5R0.5 CC(C)C(=O)[O-] TS03660 [1,0,0,0,0,0|0,0,2]=3 309 B5R0.5 CC(C)C(=O)[O-] TS04185 [1,0,0,0,0,0|0,0,2]=3 310 B5R0.5 CC(C)C(=O)[O-] TS36146 [1,0,0,0,0,0|0,0,2]=3 311 B5R0.5 CC(C)C(=O)[O-] TS44540 [1,0,0,0,0,0|0,0,2]=3 312 B5R0.5 CC(C)C(C)O TS03594 [1,0,0,0,0,0|1,0,2]=4 313 B5R0.5 CC(C)[N+](=O)[O-] TS00110 [1,0,0,0,0,0|1,0,2]=4 314 B5R0.5 CN(C)C(=N)N TS04993 [1,0,0,0,0,0|3,0,0]=4 315 B5R0.5 CN(C)C(=O)Cl TS04117 [1,0,0,0,0,0|2,0,0]=3 316 B5R0.5 CN(C)C(=O)N TS03592 [1,0,0,0,0,0|2,0,0]=3 317 B5R0.5 CN(C)C(=O)O TS05907 [1,0,0,0,0,0|1,0,0]=2 318 B5R0.5 CN(C)C(=S)Cl TS09052 [1,0,0,0,0,0|2,1,0]=4 319 B5R0.5 CN(C)C(=S)[S-] TS04874 [1,0,0,0,0,0|1,2,0]=4 320 B5R0.5 CN(C)C(=S)[S-] TS11177 [1,0,0,0,0,0|1,2,0]=4 321 B5R0.5 CN(C)C(=S)[S-] TS40093 [1,0,0,0,0,0|1,2,0]=4 322 B5R0.5 CN(C)C(=S)[S-] TS60533 [1,0,0,0,0,0|1,2,0]=4 323 B5R0.5 CN(C)C(=[Se])N TS09993 [1,0,0,0,0,0|2,1,0]=4 324 B5R0.5 C[C@@H](C(=O)N)N TS01517 [1,0,0,0,0,0|2,0,1]=4 325 B5R0.5 C[C@@H](C(=O)N)N TS03590 [1,0,0,0,0,0|2,0,1]=4 326 B5R0.5 C[C@@H](C(=O)N)O TS59860 [1,0,0,0,0,0|2,0,1]=4 327 B5R0.5 C[C@@H](C(=O)O)Br TS10265 [1,0,0,0,0,0|1,0,1]=3 328 B5R0.5 C[C@@H](C(=O)O)Cl TS47157 [1,0,0,0,0,0|1,0,1]=3 329 B5R0.5 C[C@@H](C(=O)O)N TS01516 [1,0,0,0,0,0|1,0,1]=3 330 B5R0.5 C[C@@H](C(=O)O)N TS03624 [1,0,0,0,0,0|1,0,1]=3 331 B5R0.5 C[C@@H](C(=O)O)O TS39672 [1,0,0,0,0,0|1,0,1]=3 332 B5R0.5 C[C@@H](C(=O)[O-])O TS04266 [1,0,0,0,0,0|1,0,2]=4 333 B5R0.5 C[C@@H](C(=O)[O-])O TS05332 [1,0,0,0,0,0|1,0,2]=4 334 B5R0.5 C[C@@H](C(=O)[O-])O TS28972 [1,0,0,0,0,0|1,0,2]=4 335 B5R0.5 C[C@H](C(=O)Cl)Cl TS94778 [1,0,0,0,0,0|2,0,1]=4 336 B5R0.5 C[C@H](C(=O)N)N TS46606 [1,0,0,0,0,0|2,0,1]=4 337 B5R0.5 C[C@H](C(=O)N)N TS60179 [1,0,0,0,0,0|2,0,1]=4 338 B5R0.5 C[C@H](C(=O)N)O TS71820 [1,0,0,0,0,0|2,0,1]=4 339 B5R0.5 C[C@H](C(=O)O)Br TS10264 [1,0,0,0,0,0|1,0,1]=3 340 B5R0.5 C[C@H](C(=O)O)O TS03621 [1,0,0,0,0,0|1,0,1]=3 341 B5R0.5 C[C@H](C(=O)[O-])O TS03708 [1,0,0,0,0,0|1,0,2]=4 342 B5R0.5 C[N+](=C(Cl)Cl)C TS42521 [1,0,0,0,0,0|3,0,0]=4 343 B7R0.5 C(C=O)C(C(=O)O)N TS32274 [0,1,0,0,0,0|2,0,1]=4 344 B7R0.5 C(CBr)C(C(=O)O)Br TS27394 [0,1,0,0,0,0|1,0,2]=4 345 B7R0.5 C(CBr)[C@@H](C(=O)O)N TS68673 [0,1,0,0,0,0|1,0,2]=4 346 B7R0.5 C(CN)C(C(=O)O)N TS32337 [0,1,0,0,0,0|1,0,2]=4 347 B7R0.5 C(CN)C(C(=O)O)N TS51238 [0,1,0,0,0,0|1,0,2]=4 348 B7R0.5 C(CN)C(C(=O)O)O TS02964 [0,1,0,0,0,0|1,0,2]=4 349 B7R0.5 C(CN)[C@@H](C(=O)O)N TS01514 [0,1,0,0,0,0|1,0,2]=4 350 B7R0.5 C(CN)[C@@H](C(=O)O)N TS54154 [0,1,0,0,0,0|1,0,2]=4 351 B7R0.5 C(CN)[C@@H](C(=O)O)O TS46625 [0,1,0,0,0,0|1,0,2]=4 352 B7R0.5 C(CN)[C@H](C(=O)O)F TS04856 [0,1,0,0,0,0|1,0,2]=4 353 B7R0.5 C(CN)[C@H](C(=O)O)N TS04719 [0,1,0,0,0,0|1,0,2]=4 354 B7R0.5 C(CN)[C@H](C(=O)O)N TS51237 [0,1,0,0,0,0|1,0,2]=4 355 B7R0.5 C(CO)C(C(=O)O)N TS32380 [0,1,0,0,0,0|1,0,2]=4 356 B7R0.5 C(CO)[C@@H](C(=O)O)N TS01524 [0,1,0,0,0,0|1,0,2]=4 357 B7R0.5 C(CO)[C@@H](C(=O)O)N TS59867 [0,1,0,0,0,0|1,0,2]=4 358 B7R0.5 C(CO)[C@@H](C(=O)O)O TS32406 [0,1,0,0,0,0|1,0,2]=4 359 B7R0.5 C(CO)[C@H](C(=O)O)N TS01423 [0,1,0,0,0,0|1,0,2]=4 360 B7R0.5 C(CS)C(C(=O)O)N TS05996 [0,1,0,0,0,0|1,0,2]=4 361 B7R0.5 C(CS)[C@@H](C(=O)O)N TS05998 [0,1,0,0,0,0|1,0,2]=4 362 B7R0.5 C(CS)[C@H](C(=O)O)N TS05994 [0,1,0,0,0,0|1,0,2]=4 363 B7R0.5 C=CCC(C(=O)O)N TS22958 [0,1,0,0,0,0|1,0,2]=4 364 B7R0.5 C=CC[C@@H](C(=O)O)N TS59542 [0,1,0,0,0,0|1,0,2]=4 365 B7R0.5 C=CC[C@H](C(=O)O)N TS01416 [0,1,0,0,0,0|1,0,2]=4 366 B7R0.5 C=CC[C@H](C(=O)O)N TS41064 [0,1,0,0,0,0|1,0,2]=4 367 B7R0.5 CC(C(=O)O)NC=O TS32276 [0,1,0,0,0,0|1,0,1]=3 368 B7R0.5 CC(CC=C)C(=O)O TS04437 [0,1,0,0,0,0|0,0,2]=3 369 B7R0.5 CC=CC(=C(F)F)F TS04889 [0,1,0,0,0,0|3,0,0]=4 370 B7R0.5 CCC=C(C)C(=O)O TS04448 [0,1,0,0,0,0|0,0,0]=1 371 B7R0.5 CCC=C(C)C(C)C TS31953 [0,1,0,0,0,0|2,0,1]=4 372 B7R0.5 CCC=C(C)C(C)O TS04482 [0,1,0,0,0,0|1,0,1]=3 373 B7R0.5 CCCC(=C(C)C)C TS04362 [0,1,0,0,0,0|2,0,1]=4 374 B7R0.5 CCCC(=O)C(=O)C TS32062 [0,1,0,0,0,0|2,0,1]=4 375 B7R0.5 CCCC(=O)C(=O)O TS32183 [0,1,0,0,0,0|1,0,1]=3 376 B7R0.5 CCCC(=O)C(=O)[O-] TS06218 [0,1,0,0,0,0|1,0,2]=4 377 B7R0.5 CCCC(C(=O)O)Br TS14719 [0,1,0,0,0,0|1,0,2]=4 378 B7R0.5 CCCC(C(=O)O)N TS04663 [0,1,0,0,0,0|1,0,2]=4 379 B7R0.5 CCCC(C)C(=O)C TS04464 [0,1,0,0,0,0|1,0,2]=4 380 B7R0.5 CCCC(C)C(=O)Cl TS05952 [0,1,0,0,0,0|1,0,2]=4 381 B7R0.5 CCC[C@@H](C(=O)O)N TS93993 [0,1,0,0,0,0|1,0,2]=4 382 B7R0.5 CCC[C@H](C(=O)O)N TS04664 [0,1,0,0,0,0|1,0,2]=4 383 B7R0.5 CCOC(=O)C(=O)C TS01478 [0,1,0,0,0,0|2,0,1]=4 384 B7R0.5 CCOC(=O)C(=O)Cl TS01473 [0,1,0,0,0,0|2,0,1]=4 385 B7R0.5 CCOC(=O)C(=O)N TS32272 [0,1,0,0,0,0|2,0,1]=4 386 B7R0.5 CCOC(=S)C(=O)N TS01481 [0,1,0,0,0,0|2,0,1]=4 387 B7R0.5 CNC[C@@H](C(=O)O)N TS32335 [0,1,0,0,0,0|1,0,2]=4 388 B7R0.5 CNC[C@H](C(=O)O)N TS32332 [0,1,0,0,0,0|1,0,2]=4 389 B7R0.5 COCC(C(=O)O)Cl TS55196 [0,1,0,0,0,0|1,0,2]=4 390 B7R0.5 COCC(C(=O)O)N TS32379 [0,1,0,0,0,0|1,0,2]=4 391 B7R0.5 COC[C@@H](C(=O)O)N TS32377 [0,1,0,0,0,0|1,0,2]=4 392 B7R0.5 COC[C@@H](C(=O)O)N TS41554 [0,1,0,0,0,0|1,0,2]=4 393 B7R0.5 COC[C@H](C(=O)O)N TS59337 [0,1,0,0,0,0|1,0,2]=4 394 B7R0.5 CSC[C@@H](C(=O)O)N TS01687 [0,1,0,0,0,0|1,0,2]=4 395 B7R0.5 C[C@@H](C(=O)O)NC=O TS32273 [0,1,0,0,0,0|1,0,1]=3 396 B7R0.5 [2H]CN[C@@H](C)C(=O)O TS31638 [0,1,0,0,0,0|1,0,1]=3 397 B7R0.10 CC(=NO)C(=NO)C TS32198 [0,1,0,0,0,0|3,0,0]=4 398 B7R0.10 CC(=NO)C(=NO)C TS59263 [0,1,0,0,0,0|3,0,0]=4 399 B7R0.10 CC(C(=O)OC)OC TS32317 [0,1,0,0,0,0|1,0,1]=3 400 B7R0.10 CC(C(=O)OC)SC TS05922 [0,1,0,0,0,0|1,0,1]=3 401 B7R0.10 CC=C(C(=O)OC)Br TS47656 [0,1,0,0,0,0|1,0,0]=2 402 B7R0.10 CC=C(C)C(=O)OC TS32064 [0,1,0,0,0,0|0,0,0]=1 403 B7R0.10 CC=C(C)C(=O)OC TS32066 [0,1,0,0,0,0|0,0,0]=1 404 B7R0.10 CCC(=C(C)CC)C TS04354 [0,1,0,0,0,0|2,0,1]=4 405 B7R0.10 CCC(=C(C)CC)C TS31959 [0,1,0,0,0,0|2,0,1]=4 406 B7R0.10 CCC(C(=O)OC)Br TS65236 [0,1,0,0,0,0|1,0,2]=4 407 B7R0.10 CCC(C(=O)OC)Cl TS06135 [0,1,0,0,0,0|1,0,2]=4 408 B7R0.10 CCC(C(=O)OC)N TS41307 [0,1,0,0,0,0|1,0,2]=4 409 B7R0.10 CCC(C)C(=CC)C TS04350 [0,1,0,0,0,0|2,0,1]=4 410 B7R0.10 CCC(C)C(=O)CC TS04477 [0,1,0,0,0,0|1,0,2]=4 411 B7R0.10 CCC(C)C(=O)OC TS04590 [0,1,0,0,0,0|0,0,2]=3 412 B7R0.10 CCC(C)C(=O)SC TS05776 [0,1,0,0,0,0|0,1,2]=4 413 B7R0.10 CN(C(=O)CCl)OC TS55286 [0,1,0,0,0,0|3,0,0]=4 414 B7R0.10 CNC(=O)C(=O)NC TS32195 [0,1,0,0,0,0|3,0,0]=4 415 B7R0.10 COC(=O)C(=C)C#N TS04236 [0,1,0,0,0,0|1,0,2]=4 416 B7R0.10 COC(=O)C(=C)CBr TS47657 [0,1,0,0,0,0|1,0,2]=4 417 B7R0.10 COC(=O)C(=O)CBr TS14714 [0,1,0,0,0,0|2,0,1]=4 418 B7R0.10 COC(=O)C(=O)OC TS39853 [0,1,0,0,0,0|2,0,0]=3 419 B7R0.10 COC(=O)C(C=C)O TS32185 [0,1,0,0,0,0|1,0,2]=4 420 B7R0.10 COC(C(=O)OC)O TS01782 [0,1,0,0,0,0|2,0,1]=4 421 B7R0.10 C[C@@H](C(=O)OC)NC TS41312 [0,1,0,0,0,0|1,0,1]=3 422 B7R0.10 C[C@@H](CBr)C(=O)OC TS14724 [0,1,0,0,0,0|1,0,2]=4 423 B7R0.10 C[C@@H](CO)C(=O)OC TS59397 [0,1,0,0,0,0|1,0,2]=4 424 B7R0.10 C[C@H](CBr)C(=O)OC TS14720 [0,1,0,0,0,0|1,0,2]=4 425 B7R0.10 C[C@H](CO)C(=O)OC TS32320 [0,1,0,0,0,0|1,0,2]=4 426 B7R0.13 CC(C)(C#C)C(=O)O TS31916 [0,1,0,0,0,0|0,0,3]=4 427 B7R0.13 CC(C)(C(=O)O)NC TS32286 [0,1,0,0,0,0|1,0,1]=3 428 B7R0.13 CC(C)(C(=O)O)O[NH3+] TS09112 [0,1,0,0,0,0|2,0,1]=4 429 B7R0.13 CC(C)(CCl)C(=O)O TS37072 [0,1,0,0,0,0|1,0,2]=4 430 B7R0.13 CC(C)(CO)C(=O)O TS47115 [0,1,0,0,0,0|1,0,2]=4 431 B7R0.13 CC(CBr)(C(=O)O)Br TS85189 [0,1,0,0,0,0|1,0,2]=4 432 B7R0.13 CC(CCl)(C(=O)O)Cl TS10812 [0,1,0,0,0,0|1,0,2]=4 433 B7R0.13 CC(CO)(C(=O)O)N TS32390 [0,1,0,0,0,0|1,0,2]=4 434 B7R0.13 CCC(C)(C(=O)O)Br TS14722 [0,1,0,0,0,0|0,0,2]=3 435 B7R0.13 CCC(C)(C(=O)O)N TS04668 [0,1,0,0,0,0|0,0,2]=3 436 B7R0.13 CCC(C)(C(=O)O)N TS41309 [0,1,0,0,0,0|0,0,2]=3 437 B7R0.13 CCC(C)(C(=O)O)O TS04711 [0,1,0,0,0,0|0,0,2]=3 438 B7R0.13 CCC(C)(C)C(=O)Cl TS39250 [0,1,0,0,0,0|1,0,2]=4 439 B7R0.13 CCC(C)(C)C(=O)O TS32225 [0,1,0,0,0,0|0,0,2]=3 440 B7R0.13 CC[C@](C)(C(=O)O)N TS08724 [0,1,0,0,0,0|0,0,2]=3 441 B7R0.13 CC[C@](C)(C(=O)O)N TS10365 [0,1,0,0,0,0|0,0,2]=3 442 B7R0.13 CC[C@](C)(C(=O)O)O TS32316 [0,1,0,0,0,0|0,0,2]=3 443 B7R0.13 C[C@@](CBr)(C(=O)O)O TS15088 [0,1,0,0,0,0|1,0,2]=4 444 B7R0.13 C[C@](CBr)(C(=O)O)O TS59847 [0,1,0,0,0,0|1,0,2]=4 445 B7R0.14 CC=C(C)C(C)(C)C TS31978 [0,1,0,0,0,0|2,0,1]=4 446 B7R0.15 C(C(CBr)C(=O)O)Br TS27393 [0,1,0,0,0,0|1,0,2]=4 447 B7R0.15 CC(=O)C(OC)OC TS01675 [0,1,0,0,0,0|2,0,1]=4 448 B7R0.15 CCC(=C(C)C)CC TS31979 [0,1,0,0,0,0|2,0,1]=4 449 B7R0.15 CCC(=CC)C(C)C TS31976 [0,1,0,0,0,0|2,0,1]=4 450 B7R0.15 CCC(CC)C(=O)C TS04458 [0,1,0,0,0,0|1,0,2]=4 451 B7R0.15 CCC(CC)C(=O)Cl TS05951 [0,1,0,0,0,0|1,0,2]=4 452 B7R0.15 CCC(CC)C(=O)O TS04596 [0,1,0,0,0,0|0,0,2]=3 453 B7R0.15 CCC(CC)C(=O)[O-] TS28700 [0,1,0,0,0,0|0,0,3]=4 454 B7R0.15 CCN(CC)C(=O)C TS32172 [0,1,0,0,0,0|2,0,1]=4 455 B7R0.15 CCN(CC)C(=O)Cl TS06022 [0,1,0,0,0,0|2,0,1]=4 456 B7R0.15 CCN(CC)C(=O)N TS04608 [0,1,0,0,0,0|2,0,1]=4 457 B7R0.15 CC[C@H](CO)C(=O)O TS04708 [0,1,0,0,0,0|0,0,2]=3 458 B7R0.15 CNC(CS)C(=O)O TS45390 [0,1,0,0,0,0|1,0,1]=3 459 B7R0.15 CN[C@@H](CO)C(=O)O TS32387 [0,1,0,0,0,0|1,0,1]=3 460 B7R0.15 CN[C@@H](C[SeH])C(=O)O TS48173 [0,1,0,0,0,0|1,0,1]=3 461 B7R0.16 C(=C(Cl)Cl)(C(=O)O)Cl TS13745 [0,1,0,0,0,0|2,0,0]=3 462 B7R0.16 C(=O)(C(=O)O)C(=O)O TS04690 [0,1,0,0,0,0|2,0,0]=3 463 B7R0.16 C(=O)(C(=O)O)C(=O)O TS06034 [0,1,0,0,0,0|2,0,0]=3 464 B7R0.16 C(=O)(C(=O)[O-])C(=O)[O-] TS11468 [0,1,0,0,0,0|2,0,1]=4 465 B7R0.16 C(=O)(C(=O)[O-])C(=O)[O-] TS60844 [0,1,0,0,0,0|2,0,1]=4 466 B7R0.16 C(C(=O)O)(C(=O)O)N TS01343 [0,1,0,0,0,0|2,0,1]=4 467 B7R0.16 C(C(=O)O)(C(=O)O)O TS32405 [0,1,0,0,0,0|2,0,1]=4 468 B7R0.16 CC(=O)N(C)C(=O)C TS04528 [0,1,0,0,0,0|2,0,0]=3 469 B7R0.16 CC(C(=O)C)C(=O)C TS32068 [0,1,0,0,0,0|1,0,1]=3 470 B7R0.16 CC(C(=O)Cl)C(=O)Cl TS56324 [0,1,0,0,0,0|2,0,1]=4 471 B7R0.16 CC(C(=O)N)C(=O)N TS04572 [0,1,0,0,0,0|2,0,1]=4 472 B7R0.16 CC(C(=O)O)C(=O)O TS59975 [0,1,0,0,0,0|1,0,1]=3 473 B7R0.16 CC(C(C(=O)O)Br)Br TS27396 [0,1,0,0,0,0|1,0,2]=4 474 B7R0.16 CC(C(C(=O)O)N)F TS04855 [0,1,0,0,0,0|1,0,2]=4 475 B7R0.16 CC(C(C(=O)O)N)N TS32333 [0,1,0,0,0,0|1,0,2]=4 476 B7R0.16 CC(C(C(=O)O)N)O TS32381 [0,1,0,0,0,0|1,0,2]=4 477 B7R0.16 CC(C)C(=C(C)C)C TS31980 [0,1,0,0,0,0|2,0,1]=4 478 B7R0.16 CC(C)C(=O)C(=O)[O-] TS30827 [0,1,0,0,0,0|1,0,2]=4 479 B7R0.16 CC(C)C(C(=O)O)Br TS14725 [0,1,0,0,0,0|1,0,2]=4 480 B7R0.16 CC(C)C(C(=O)O)O TS04712 [0,1,0,0,0,0|1,0,2]=4 481 B7R0.16 CC(C)C(C)C(=O)O TS32220 [0,1,0,0,0,0|0,0,2]=3 482 B7R0.16 CC(C)[C@@H](C(=O)O)Br TS08097 [0,1,0,0,0,0|1,0,2]=4 483 B7R0.16 CC(C)[C@@H](C(=O)O)Cl TS37075 [0,1,0,0,0,0|1,0,2]=4 484 B7R0.16 CC(C)[C@@H](C(=O)O)N TS94390 [0,1,0,0,0,0|1,0,2]=4 485 B7R0.16 CC(C)[C@@H](C(=O)O)O TS32326 [0,1,0,0,0,0|1,0,2]=4 486 B7R0.16 CC(C)[C@H](C(=O)O)Br TS14723 [0,1,0,0,0,0|1,0,2]=4 487 B7R0.16 CC(C)[C@H](C(=O)O)Cl TS37074 [0,1,0,0,0,0|1,0,2]=4 488 B7R0.16 CC(C)[C@H](C(=O)O)N TS59535 [0,1,0,0,0,0|1,0,2]=4 489 B7R0.16 C[C@@H]([C@@H](C(=O)O)N)N TS51239 [0,1,0,0,0,0|1,0,2]=4 490 B7R0.16 C[C@@H]([C@@H](C(=O)O)N)O TS32386 [0,1,0,0,0,0|1,0,2]=4 491 B7R0.16 C[C@@H]([C@H](C(=O)O)N)N TS51241 [0,1,0,0,0,0|1,0,2]=4 492 B7R0.16 C[C@@H]([C@H](C(=O)O)N)O TS39862 [0,1,0,0,0,0|1,0,2]=4 493 B7R0.16 C[C@H]([C@@H](C(=O)O)N)N TS51240 [0,1,0,0,0,0|1,0,2]=4 494 B7R0.16 C[C@H]([C@@H](C(=O)O)N)O TS74521 [0,1,0,0,0,0|1,0,2]=4 495 B7R1.4 C1CC(=O)C(=C1)Br TS11349 [0,0,0,1,0,0|2,0,0]=3 496 B7R1.4 C1COC(=O)C1Br TS65029 [0,0,0,1,0,0|1,0,2]=4 497 B7R1.4 C1COC(=O)C1O TS70622 [0,0,0,1,0,0|1,0,2]=4 498 B7R1.4 C1COC(=O)N1N TS03931 [0,0,0,1,0,0|2,0,1]=4 499 B7R1.4 C1COC(=O)N1N TS18967 [0,0,0,1,0,0|2,0,1]=4 500 B7R1.4 C1COC(=O)[C@@H]1N TS06210 [0,0,0,1,0,0|1,0,2]=4 501 B7R1.4 C1COC(=O)[C@H]1N TS37131 [0,0,0,1,0,0|1,0,2]=4 502 B7R1.4 C=C1CCOC1=O TS46473 [0,0,0,1,0,0|0,0,2]=3 503 B7R1.4 CC1=C(CCC1)C TS03727 [0,0,0,1,0,0|2,0,1]=4 504 B7R1.4 CC1=C(CCO1)S TS04610 [0,0,0,1,0,0|2,0,1]=4 505 B7R1.4 CC1=C(CCO1)S TS11013 [0,0,0,1,0,0|2,0,1]=4 506 B7R1.4 CC1=CCCC1=O TS31367 [0,0,0,1,0,0|1,0,0]=2 507 B7R1.4 CC1=CCOC1=O TS03756 [0,0,0,1,0,0|0,0,0]=1 508 B7R1.4 CC1C(=O)CCO1 TS31501 [0,0,0,1,0,0|2,0,1]=4 509 B7R1.4 CC1C(=O)CCS1 TS04612 [0,0,0,1,0,0|2,0,1]=4 510 B7R1.4 CC1CCC=C1C TS31386 [0,0,0,1,0,0|2,0,1]=4 511 B7R1.4 CC1CCNC1=O TS70662 [0,0,0,1,0,0|1,0,2]=4 512 B7R1.4 CC1CCOC1=O TS59696 [0,0,0,1,0,0|0,0,2]=3 513 B7R1.4 CN1CCCC1=O TS46986 [0,0,0,1,0,0|2,0,1]=4 514 B7R1.4 Cc1c(cco1)S TS32089 [0,0,0,1,0,0|2,0,1]=4 515 B7R1.4 Cc1c(cco1)S TS41631 [0,0,0,1,0,0|2,0,1]=4 516 B7R1.4 Cc1c(cno1)I TS43576 [0,0,0,1,0,0|3,0,0]=4 517 B7R1.4 Cc1c(ocn1)C TS31395 [0,0,0,1,0,0|2,0,1]=4 518 B7R1.4 Cc1c[nH]cc1C TS89902 [0,0,0,1,0,0|3,0,0]=4 519 B7R1.4 Cc1c[nH]nc1Br TS85761 [0,0,0,1,0,0|3,0,0]=4 520 B7R1.4 Cc1ccoc1C TS31373 [0,0,0,1,0,0|1,0,1]=3 521 B7R1.4 Cc1ccsc1Br TS08660 [0,0,0,1,0,0|1,1,1]=4 522 B7R1.4 Cc1ccsc1C TS04331 [0,0,0,1,0,0|1,1,1]=4 523 B7R1.4 Cc1ccsc1Cl TS36735 [0,0,0,1,0,0|1,1,1]=4 524 B7R1.4 Cc1cscc1Br TS09459 [0,0,0,1,0,0|3,0,0]=4 525 B7R1.4 Cc1cscc1C TS59997 [0,0,0,1,0,0|3,0,0]=4 526 B7R1.4 c1c(c(cs1)O)O TS04574 [0,0,0,1,0,0|3,0,0]=4 527 B7R1.4 c1coc(c1Br)Br TS52249 [0,0,0,1,0,0|2,0,1]=4 528 B7R1.12 C1[C@@H]([C@@H]1F)C(=O)O TS91377 [0,0,0,1,0,0|1,0,2]=4 529 B7R1.15 c1c(c(=O)c1=O)[O-] TS32404 [0,0,0,1,0,0|3,0,0]=4 530 B7R1.18 C1C(CN1)C(=O)O TS06212 [0,0,0,1,0,0|1,0,2]=4 531 B7R1.18 C1C(CN1)C(=O)O TS55737 [0,0,0,1,0,0|1,0,2]=4 532 B7R1.18 C1C(CO1)C(=O)O TS87729 [0,0,0,1,0,0|1,0,2]=4 533 B7R1.18 C1CC(C1)C(=O)Cl TS22945 [0,0,0,1,0,0|1,0,2]=4 534 B7R1.18 C1CC(C1)C(=O)N TS03818 [0,0,0,1,0,0|1,0,2]=4 535 B7R1.18 C1CC(C1)C(=O)O TS22946 [0,0,0,1,0,0|0,0,2]=3 536 B7R1.18 C1CC(C1)C(=O)[O-] TS39115 [0,0,0,1,0,0|0,0,3]=4 537 B7R1.18 C1CNC1C(=O)N TS03852 [0,0,0,1,0,0|2,0,1]=4 538 B7R1.18 C1CNC1C(=O)O TS31540 [0,0,0,1,0,0|1,0,1]=3 539 B7R1.18 C1CNC1C(=O)O TS86021 [0,0,0,1,0,0|1,0,1]=3 540 B7R1.18 C1CN[C@@H]1C(=O)O TS08096 [0,0,0,1,0,0|1,0,1]=3 541 B7R1.18 C1CN[C@@H]1C(=O)O TS37132 [0,0,0,1,0,0|1,0,1]=3 542 B7R1.18 C1CN[C@H]1C(=O)O TS01418 [0,0,0,1,0,0|1,0,1]=3 543 B7R1.18 C1COC1C(=O)O TS32718 [0,0,0,1,0,0|1,0,1]=3 544 B7R1.19 C1CC1(C(=O)O)N TS46850 [0,0,0,1,0,0|1,0,2]=4 545 B7R1.19 C1CC1(C(=O)O)N TS94651 [0,0,0,1,0,0|1,0,2]=4 546 B7R1.19 C1CC1(C(=O)O)O TS46965 [0,0,0,1,0,0|1,0,2]=4 547 B7R1.19 CC(=O)C1(CC1)C TS31439 [0,0,0,1,0,0|1,0,2]=4 548 B7R1.19 CC1(CC1)C(=O)O TS03847 [0,0,0,1,0,0|0,0,2]=3 549 B7R0.2 CC(=CC(=O)C)NC TS04388 [0,0,0,0,0,1|2,0,0]=3 550 B7R0.2 CC(=CC(=O)C)O[Ir] TS78858 [0,0,0,0,0,1|3,0,0]=4 551 B7R0.2 CC(=CC(=O)C)O[Tl] TS74884 [0,0,0,0,0,1|3,0,0]=4 552 B7R0.2 CC(=O)CC(=O)NC TS04520 [0,0,0,0,0,1|3,0,0]=4 553 B7R0.2 CC(=O)CC(=O)OC TS32187 [0,0,0,0,0,1|3,0,0]=4 554 B7R0.2 CC(=O)NC(=O)NC TS32196 [0,0,0,0,0,1|3,0,0]=4 555 B7R0.2 CCC(=O)CC(=O)C TS00653 [0,0,0,0,0,1|2,0,1]=4 556 B7R0.2 CCC(C)CC(=O)C TS04467 [0,0,0,0,0,1|1,0,2]=4 557 B7R0.2 CCC(C)CC(=O)Cl TS05950 [0,0,0,0,0,1|1,0,2]=4 558 B7R0.2 CCC(C)CC(=O)O TS04597 [0,0,0,0,0,1|0,0,2]=3 559 B7R0.2 CCC(C)NC(=O)N TS04603 [0,0,0,0,0,1|1,0,2]=4 560 B7R0.2 CCC(C)OC(=O)C TS32210 [0,0,0,0,0,1|1,0,2]=4 561 B7R0.2 CCC(C)OC(=O)Cl TS06133 [0,0,0,0,0,1|1,0,2]=4 562 B7R0.2 CCC(CC(=O)O)N TS04672 [0,0,0,0,0,1|1,0,2]=4 563 B7R0.2 CCC(CC(=O)O)O TS32318 [0,0,0,0,0,1|1,0,2]=4 564 B7R0.2 CC[C@@H](C)CC(=O)O TS04583 [0,0,0,0,0,1|0,0,2]=3 565 B7R0.2 CC[C@@H](CC(=O)O)N TS32279 [0,0,0,0,0,1|1,0,2]=4 566 B7R0.2 CC[C@H](C)CC(=O)O TS04594 [0,0,0,0,0,1|0,0,2]=3 567 B7R0.2 CC[C@H](CC(=O)O)N TS04666 [0,0,0,0,0,1|1,0,2]=4 568 B7R0.2 CN(CC(=O)O)N=O TS04701 [0,0,0,0,0,1|3,0,0]=4 569 B7R0.2 COC(=O)CC(=O)[O-] TS04695 [0,0,0,0,0,1|2,0,1]=4 570 B7R0.2 COC(=O)NC(=O)N TS04702 [0,0,0,0,0,1|3,0,0]=4 571 B4R0.1 BC(=O)OC TS05627 [2,0,0,0,0,0|2,0,0]=4 572 B4R0.1 C#CC(=O)O TS59821 [2,0,0,0,0,0|0,0,2]=4 573 B4R0.1 C(=O)C(=O)O TS39873 [2,0,0,0,0,0|1,0,0]=3 574 B4R0.1 C(C(=O)O)Br TS06335 [2,0,0,0,0,0|1,0,1]=4 575 B4R0.1 C(C(=O)O)Br TS37324 [2,0,0,0,0,0|1,0,1]=4 576 B4R0.1 C(C(=O)O)Br TS37325 [2,0,0,0,0,0|1,0,1]=4 577 B4R0.1 C(C(=O)O)Br TS37462 [2,0,0,0,0,0|1,0,1]=4 578 B4R0.1 C(C(=O)O)Cl TS03683 [2,0,0,0,0,0|1,0,1]=4 579 B4R0.1 C(C(=O)O)F TS03424 [2,0,0,0,0,0|1,0,1]=4 580 B4R0.1 C(C(=O)O)I TS48817 [2,0,0,0,0,0|1,0,1]=4 581 B4R0.1 C(C(=O)O)N TS31897 [2,0,0,0,0,0|1,0,1]=4 582 B4R0.1 C(C(=O)O)N TS62535 [2,0,0,0,0,0|1,0,1]=4 583 B4R0.1 C(C(=O)O)O TS71635 [2,0,0,0,0,0|1,0,1]=4 584 B4R0.1 C(C(=O)O)S TS03656 [2,0,0,0,0,0|1,0,1]=4 585 B4R0.1 C=C(C=O)Br TS36903 [2,0,0,0,0,0|1,0,0]=3 586 B4R0.1 C=C(CO)Br TS06156 [2,0,0,0,0,0|1,0,1]=4 587 B4R0.1 C=C(CO)Cl TS00065 [2,0,0,0,0,0|1,0,1]=4 588 B4R0.1 C=CC(=C)Cl TS71819 [2,0,0,0,0,0|1,0,1]=4 589 B4R0.1 C=CC(=O)Cl TS33217 [2,0,0,0,0,0|1,0,0]=3 590 B4R0.1 C=CC(=O)N TS45022 [2,0,0,0,0,0|1,0,0]=3 591 B4R0.1 C=CC(=O)O TS71594 [2,0,0,0,0,0|0,0,0]=2 592 B4R0.1 C=CC(=O)[O-] TS03423 [2,0,0,0,0,0|0,0,1]=3 593 B4R0.1 C=CC(=O)[O-] TS10783 [2,0,0,0,0,0|0,0,1]=3 594 B4R0.1 C=CC(=O)[O-] TS14324 [2,0,0,0,0,0|0,0,1]=3 595 B4R0.1 C=CC(=O)[O-] TS38896 [2,0,0,0,0,0|0,0,1]=3 596 B4R0.1 C=CC(=O)[O-] TS43153 [2,0,0,0,0,0|0,0,1]=3 597 B4R0.1 C=CC(=O)[O-] TS43339 [2,0,0,0,0,0|0,0,1]=3 598 B4R0.1 C=CC(=O)[O-] TS57334 [2,0,0,0,0,0|0,0,1]=3 599 B4R0.1 C=CC(=O)[O-] TS71822 [2,0,0,0,0,0|0,0,1]=3 600 B4R0.1 C=CC(=O)[O-] TS80195 [2,0,0,0,0,0|0,0,1]=3 601 B4R0.1 C=C[N+](=O)[O-] TS03377 [2,0,0,0,0,0|1,0,1]=4 602 B4R0.1 CC(=C)C=C TS00101 [2,0,0,0,0,0|0,0,1]=3 603 B4R0.1 CC(=C)C=O TS71445 [2,0,0,0,0,0|0,0,0]=2 604 B4R0.1 CC(=C)CBr TS65907 [2,0,0,0,0,0|1,0,1]=4 605 B4R0.1 CC(=C)CCl TS00138 [2,0,0,0,0,0|1,0,1]=4 606 B4R0.1 CC(=C)CN TS02169 [2,0,0,0,0,0|1,0,1]=4 607 B4R0.1 CC(=C)CN TS04121 [2,0,0,0,0,0|1,0,1]=4 608 B4R0.1 CC(=C)CO TS00103 [2,0,0,0,0,0|0,0,1]=3 609 B4R0.1 CC(=C)CS TS71814 [2,0,0,0,0,0|0,1,1]=4 610 B4R0.1 CC(=C)OC TS00091 [2,0,0,0,0,0|1,0,0]=3 611 B4R0.1 CC(=C)[Mg]Br TS07128 [2,0,0,0,0,0|2,0,0]=4 612 B4R0.1 CC(=C=O)C TS16967 [2,0,0,0,0,0|0,0,1]=3 613 B4R0.1 CC(=CBr)Br TS37830 [2,0,0,0,0,0|2,0,0]=4 614 B4R0.1 CC(=CBr)C TS36907 [2,0,0,0,0,0|1,0,0]=3 615 B4R0.1 CC(=CCl)Cl TS31870 [2,0,0,0,0,0|2,0,0]=4 616 B4R0.1 CC(=N)OC TS31813 [2,0,0,0,0,0|2,0,0]=4 617 B4R0.1 CC(=NN)C TS71612 [2,0,0,0,0,0|2,0,0]=4 618 B4R0.1 CC(=NO)C TS03378 [2,0,0,0,0,0|1,0,0]=3 619 B4R0.1 CC(=O)C#C TS00427 [2,0,0,0,0,0|0,0,2]=4 620 B4R0.1 CC(=O)C=C TS71414 [2,0,0,0,0,0|0,0,1]=3 621 B4R0.1 CC(=O)C=O TS71593 [2,0,0,0,0,0|1,0,0]=3 622 B4R0.1 CC(=O)CBr TS64992 [2,0,0,0,0,0|1,0,1]=4 623 B4R0.1 CC(=O)CCl TS71869 [2,0,0,0,0,0|1,0,1]=4 624 B4R0.1 CC(=O)CF TS71639 [2,0,0,0,0,0|1,0,1]=4 625 B4R0.1 CC(=O)CO TS39607 [2,0,0,0,0,0|1,0,1]=4 626 B4R0.1 CC(=O)NBr TS37149 [2,0,0,0,0,0|2,0,0]=4 627 B4R0.1 CC(=O)NC TS16313 [2,0,0,0,0,0|1,0,0]=3 628 B4R0.1 CC(=O)NN TS01339 [2,0,0,0,0,0|2,0,0]=4 629 B4R0.1 CC(=O)OC TS03390 [2,0,0,0,0,0|1,0,0]=3 630 B4R0.1 CC(=O)OO TS71636 [2,0,0,0,0,0|2,0,0]=4 631 B4R0.1 CC(=O)SC TS71852 [2,0,0,0,0,0|1,0,0]=3 632 B4R0.1 CC(=[N+]=[N-])C TS03273 [2,0,0,0,0,0|2,0,0]=4 633 B4R0.1 CC(C)C=O TS00105 [2,0,0,0,0,0|0,0,1]=3 634 B4R0.1 CC(C)CO TS03402 [2,0,0,0,0,0|0,0,2]=4 635 B4R0.1 CC(C)NO TS04257 [2,0,0,0,0,0|1,0,1]=4 636 B4R0.1 CC(C)NO TS71633 [2,0,0,0,0,0|1,0,1]=4 637 B4R0.1 CC(C=C)O TS71610 [2,0,0,0,0,0|0,0,2]=4 638 B4R0.1 CC=C(Br)Br TS37832 [2,0,0,0,0,0|2,0,0]=4 639 B4R0.1 CC=C(C)Br TS36906 [2,0,0,0,0,0|1,0,0]=3 640 B4R0.1 CC=C(C)C TS03364 [2,0,0,0,0,0|0,0,1]=3 641 B4R0.1 CC=C(Cl)Br TS41551 [2,0,0,0,0,0|2,0,0]=4 642 B4R0.1 CCC(=C)Br TS36908 [2,0,0,0,0,0|1,0,1]=4 643 B4R0.1 CCC(=C)C TS03363 [2,0,0,0,0,0|0,0,1]=3 644 B4R0.1 CCC(=C)Cl TS03633 [2,0,0,0,0,0|1,0,1]=4 645 B4R0.1 CCC(=O)Br TS06155 [2,0,0,0,0,0|1,0,1]=4 646 B4R0.1 CCC(=O)C TS71608 [2,0,0,0,0,0|0,0,1]=3 647 B4R0.1 CCC(=O)Cl TS71868 [2,0,0,0,0,0|1,0,1]=4 648 B4R0.1 CCC(=O)F TS71638 [2,0,0,0,0,0|1,0,1]=4 649 B4R0.1 CCC(=O)N TS59820 [2,0,0,0,0,0|1,0,1]=4 650 B4R0.1 CCC(=O)O TS03391 [2,0,0,0,0,0|0,0,1]=3 651 B4R0.1 CCC(=O)[O-] TS03709 [2,0,0,0,0,0|0,0,2]=4 652 B4R0.1 CCC(=O)[O-] TS04307 [2,0,0,0,0,0|0,0,2]=4 653 B4R0.1 CCC(=O)[O-] TS21191 [2,0,0,0,0,0|0,0,2]=4 654 B4R0.1 CCC(=O)[O-] TS28396 [2,0,0,0,0,0|0,0,2]=4 655 B4R0.1 CCC(=O)[O-] TS29272 [2,0,0,0,0,0|0,0,2]=4 656 B4R0.1 CCC(=O)[O-] TS38909 [2,0,0,0,0,0|0,0,2]=4 657 B4R0.1 CCC(=O)[O-] TS48904 [2,0,0,0,0,0|0,0,2]=4 658 B4R0.1 CCC(=O)[O-] TS53540 [2,0,0,0,0,0|0,0,2]=4 659 B4R0.1 CCC(=S)O TS71850 [2,0,0,0,0,0|0,1,1]=4 660 B4R0.1 CCC(C)O TS03403 [2,0,0,0,0,0|0,0,2]=4 661 B4R0.1 CC[C@@H](C)O TS03406 [2,0,0,0,0,0|0,0,2]=4 662 B4R0.1 CC[C@H](C)O TS03405 [2,0,0,0,0,0|0,0,2]=4 663 B4R0.1 CN(C)C=O TS01574 [2,0,0,0,0,0|1,0,0]=3 664 B4R0.1 CN(C)C=O TS03397 [2,0,0,0,0,0|1,0,0]=3 665 B4R0.1 CN(C)C=O TS31811 [2,0,0,0,0,0|1,0,0]=3 666 B4R0.1 CN(C)C=O TS41262 [2,0,0,0,0,0|1,0,0]=3 667 B4R0.1 CN(C)N=O TS03395 [2,0,0,0,0,0|2,0,0]=4 668 B4R0.1 CNC(=O)Cl TS71883 [2,0,0,0,0,0|2,0,0]=4 669 B4R0.1 CNC(=O)N TS03394 [2,0,0,0,0,0|2,0,0]=4 670 B4R0.1 COC(=O)Cl TS03684 [2,0,0,0,0,0|2,0,0]=4 671 B4R0.1 COC(=O)N TS71628 [2,0,0,0,0,0|2,0,0]=4 672 B4R0.1 COC(=O)[O-] TS36560 [2,0,0,0,0,0|1,0,1]=4 673 B4R0.1 CSC(=O)Cl TS31865 [2,0,0,0,0,0|2,0,0]=4 674 B4R0.1 C[N+](=CBr)C TS22154 [2,0,0,0,0,0|2,0,0]=4 675 B4R0.1 C[N+](=CCl)C TS05301 [2,0,0,0,0,0|2,0,0]=4 676 B4R0.2 C(C=O)C=O TS71592 [2,0,0,0,0,0|1,0,1]=4 677 B4R0.2 C=CNC=O TS03372 [2,0,0,0,0,0|1,0,1]=4 678 B4R0.2 C=COC=O TS71590 [2,0,0,0,0,0|1,0,1]=4 679 B4R0.2 CC=CC#C TS66004 [2,0,0,0,0,0|1,0,1]=4 680 B4R0.2 CC=CC=C TS06116 [2,0,0,0,0,0|1,0,0]=3 681 B4R0.2 CC=CC=C TS71007 [2,0,0,0,0,0|1,0,0]=3 682 B4R0.2 CC=CC=O TS16977 [2,0,0,0,0,0|0,0,0]=2 683 B4R0.2 CC=CCCl TS03634 [2,0,0,0,0,0|1,0,1]=4 684 B4R0.2 CC=CCN TS01395 [2,0,0,0,0,0|1,0,1]=4 685 B4R0.2 CC=CCO TS71604 [2,0,0,0,0,0|0,0,1]=3 686 B4R0.2 CC=COC TS71611 [2,0,0,0,0,0|2,0,0]=4 687 B4R0.2 CC=C[Mg]Br TS40351 [2,0,0,0,0,0|2,0,0]=4 688 B4R0.2 CCC=CBr TS33033 [2,0,0,0,0,0|1,0,1]=4 689 B4R0.2 CCC=CC TS03361 [2,0,0,0,0,0|1,0,1]=4 690 B4R0.2 CCC=CCl TS03636 [2,0,0,0,0,0|1,0,1]=4 691 B4R0.2 CCC=CCl TS03637 [2,0,0,0,0,0|1,0,1]=4 692 B4R0.2 CCCC=O TS71609 [2,0,0,0,0,0|0,0,2]=4 693 B4R0.2 CCNC=O TS03379 [2,0,0,0,0,0|1,0,1]=4 694 B4R0.2 CCOC=O TS03393 [2,0,0,0,0,0|1,0,1]=4 695 B4R0.2 COCC=O TS03388 [2,0,0,0,0,0|1,0,1]=4 696 B6R0.1 CC#CC(=O)OC TS03761 [1,1,0,0,0,0|0,0,2]=4 697 B6R0.1 CC=CC(=CC)C TS31385 [1,1,0,0,0,0|2,0,0]=4 698 B6R0.1 CC=CC(=O)OC TS56315 [1,1,0,0,0,0|0,0,0]=2 699 B6R0.1 CCC(=O)C=CC TS31436 [1,1,0,0,0,0|1,0,0]=3 700 B6R0.1 CCC(C=CC)O TS03868 [1,1,0,0,0,0|1,0,1]=4 701 B6R0.1 CCC=C(C)C=O TS03779 [1,1,0,0,0,0|1,0,1]=4 702 B6R0.1 CCCC(=O)OC TS03955 [1,1,0,0,0,0|0,0,2]=4 703 B6R0.1 CCNC(=O)OC TS31636 [1,1,0,0,0,0|1,0,1]=4 704 B6R0.1 CCOC(=O)CO TS56147 [1,1,0,0,0,0|1,0,1]=4 705 B6R0.1 CCOC(=O)NO TS04067 [1,1,0,0,0,0|1,0,1]=4 706 B6R0.1 CCOC(=O)OC TS31662 [1,1,0,0,0,0|1,0,1]=4 707 B6R0.1 CNCC(=O)OC TS01682 [1,1,0,0,0,0|1,0,1]=4 708 B6R0.1 COC(=O)C=CN TS31544 [1,1,0,0,0,0|1,0,0]=3 709 B6R0.1 COC(=O)CC=C TS31502 [1,1,0,0,0,0|0,0,2]=4 710 B6R0.1 COC(=O)CSC TS39398 [1,1,0,0,0,0|1,0,1]=4 711 B6R0.1 COCC(=O)OC TS39892 [1,1,0,0,0,0|1,0,1]=4 712 B6R0.2 B(C=C(C)C)(O)O TS31479 [1,1,0,0,0,0|1,0,1]=4 713 B6R0.2 C(C(=N)N)C(=O)O TS31589 [1,1,0,0,0,0|1,0,1]=4 714 B6R0.2 C(C(=O)O)C(=O)O TS01463 [1,1,0,0,0,0|1,0,1]=4 715 B6R0.2 C(C(=O)O)C(=O)O TS04061 [1,1,0,0,0,0|1,0,1]=4 716 B6R0.2 C(C(=O)O)C(=O)O TS08896 [1,1,0,0,0,0|1,0,1]=4 717 B6R0.2 C(C(=O)O)C(=O)O TS74524 [1,1,0,0,0,0|1,0,1]=4 718 B6R0.2 C(C(=O)O)C(=O)[O-] TS37554 [1,1,0,0,0,0|1,0,1]=4 719 B6R0.2 CC(=C)OC(=O)C TS03841 [1,1,0,0,0,0|2,0,0]=4 720 B6R0.2 CC(=CC(=C)C)C TS03733 [1,1,0,0,0,0|2,0,0]=4 721 B6R0.2 CC(=CC(=O)C)C TS31432 [1,1,0,0,0,0|1,0,0]=3 722 B6R0.2 CC(=CC(=O)C)N TS03815 [1,1,0,0,0,0|1,0,0]=3 723 B6R0.2 CC(=CC(=O)C)[O-] TS06421 [1,1,0,0,0,0|1,0,0]=3 724 B6R0.2 CC(=CC(=O)C)[O-] TS31723 [1,1,0,0,0,0|1,0,0]=3 725 B6R0.2 CC(=CC(=O)Cl)C TS04766 [1,1,0,0,0,0|1,0,0]=3 726 B6R0.2 CC(=CC(=O)O)C TS03839 [1,1,0,0,0,0|0,0,0]=2 727 B6R0.2 CC(=O)CC(=O)C TS03846 [1,1,0,0,0,0|1,0,1]=4 728 B6R0.2 CC(=O)CC(=O)N TS31549 [1,1,0,0,0,0|1,0,1]=4 729 B6R0.2 CC(=O)CC(=O)O TS31585 [1,1,0,0,0,0|0,0,1]=3 730 B6R0.2 CC(=O)CC(=O)[O-] TS04127 [1,1,0,0,0,0|0,0,2]=4 731 B6R0.2 CC(=O)NC(=O)C TS31542 [1,1,0,0,0,0|2,0,0]=4 732 B6R0.2 CC(=O)NC(=O)N TS03933 [1,1,0,0,0,0|2,0,0]=4 733 B6R0.2 CC(=O)OC(=O)C TS31583 [1,1,0,0,0,0|2,0,0]=4 734 B6R0.2 CC(=O)SC(=O)C TS04729 [1,1,0,0,0,0|2,0,0]=4 735 B6R0.2 CC(=SC(=O)C)O TS05893 [1,1,0,0,0,0|2,0,0]=4 736 B6R0.2 CC(C)CC(=O)O TS03936 [1,1,0,0,0,0|0,0,2]=4 737 B6R0.2 CC(C=C(C)C)O TS03862 [1,1,0,0,0,0|1,0,1]=4 738 B6R0.2 CC(CC(=O)O)Cl TS04943 [1,1,0,0,0,0|0,0,2]=4 739 B6R0.2 CC(CC(=O)O)O TS31666 [1,1,0,0,0,0|0,0,2]=4 740 B6R0.2 CN(C)CC(=O)O TS08905 [1,1,0,0,0,0|1,0,1]=4 741 B6R0.2 CN(C)CC(=O)O TS37315 [1,1,0,0,0,0|1,0,1]=4 742 B6R0.2 C[C@@H](CC(=O)O)N TS33131 [1,1,0,0,0,0|0,0,2]=4 743 B6R0.2 C[C@@H](CC(=O)O)N TS37311 [1,1,0,0,0,0|0,0,2]=4 744 B6R0.2 C[C@@H](CC(=O)O)O TS31673 [1,1,0,0,0,0|0,0,2]=4 745 B6R0.2 C[C@H](CC(=O)O)N TS00214 [1,1,0,0,0,0|0,0,2]=4 746 B6R0.4 C(C#CC(=O)O)O TS31490 [1,1,0,0,0,0|0,0,2]=4 747 B6R0.4 C(C(=O)O)NC=O TS31630 [1,1,0,0,0,0|1,0,1]=4 748 B6R0.4 C(C=CC(=O)O)Br TS42842 [1,1,0,0,0,0|0,0,0]=2 749 B6R0.4 C(C=CC(=O)O)O TS31577 [1,1,0,0,0,0|0,0,0]=2 750 B6R0.4 C(CC(=O)O)C=O TS31586 [1,1,0,0,0,0|1,0,1]=4 751 B6R0.4 C(CC(=O)O)CBr TS39744 [1,1,0,0,0,0|0,0,2]=4 752 B6R0.4 C(CC(=O)O)CI TS44433 [1,1,0,0,0,0|0,0,2]=4 753 B6R0.4 C(CC(=O)O)CN TS31643 [1,1,0,0,0,0|0,0,2]=4 754 B6R0.4 C=CC=CC(=O)O TS03760 [1,1,0,0,0,0|0,0,1]=3 755 B6R0.4 C=CCCC(=O)O TS31497 [1,1,0,0,0,0|0,0,2]=4 756 B6R0.4 CC(=O)C=COC TS03850 [1,1,0,0,0,0|1,0,0]=3 757 B6R0.4 CC=NNC(=O)N TS31550 [1,1,0,0,0,0|2,0,0]=4 758 B6R0.4 CCC#CC(=O)O TS03759 [1,1,0,0,0,0|0,0,2]=4 759 B6R0.4 CCC=CC(=O)C TS31424 [1,1,0,0,0,0|1,0,0]=3 760 B6R0.4 CCC=CC(=O)O TS03448 [1,1,0,0,0,0|0,0,0]=2 761 B6R0.4 CCC=CC(=O)O TS31503 [1,1,0,0,0,0|0,0,0]=2 762 B6R0.4 CCCCC(=O)O TS03958 [1,1,0,0,0,0|0,0,2]=4 763 B6R0.4 CCNCC(=O)O TS01936 [1,1,0,0,0,0|0,0,2]=4 764 B6R0.4 CCOCC(=O)O TS16814 [1,1,0,0,0,0|0,0,2]=4 765 B6R0.4 CCSCC(=O)O TS04822 [1,1,0,0,0,0|0,0,2]=4 766 B6R0.4 CNCCC(=O)O TS03990 [1,1,0,0,0,0|0,0,2]=4 767 B6R0.4 COCCC(=O)O TS31660 [1,1,0,0,0,0|0,0,2]=4 768 B6R0.9 CCC(=CC)C=O TS31448 [1,1,0,0,0,0|0,0,0]=2 769 B6R0.9 CCN(CC)C=O TS39410 [1,1,0,0,0,0|1,0,1]=4 770 B6R0.9 COC(C=O)OC TS31669 [1,1,0,0,0,0|1,0,1]=4 771 B6R0.7 CC(=C)C(C)(C)O TS03861 [1,1,0,0,0,0|1,0,1]=4 772 B6R0.7 CC(=C)P(=O)(Cl)Cl TS42010 [1,1,0,0,0,0|2,0,0]=4 773 B6R0.7 CC(=O)C(C)(C)C TS00117 [1,1,0,0,0,0|1,0,1]=4 774 B6R0.7 CC(=O)C(C)(C)Cl TS32448 [1,1,0,0,0,0|1,0,1]=4 775 B6R0.7 CC(=O)C(C)(C)O TS31591 [1,1,0,0,0,0|1,0,1]=4 776 B6R0.7 CC(=O)[Si](C)(C)C TS04641 [1,1,0,0,0,0|1,1,0]=4 777 B6R0.7 CC(C(=O)O)(Cl)Cl TS06816 [1,1,0,0,0,0|1,0,1]=4 778 B6R0.7 CC(C(=O)O)(F)F TS04179 [1,1,0,0,0,0|1,0,1]=4 779 B6R0.7 CC(C)(C(=O)Br)Br TS55080 [1,1,0,0,0,0|1,0,1]=4 780 B6R0.7 CC(C)(C(=O)Cl)Cl TS06549 [1,1,0,0,0,0|1,0,1]=4 781 B6R0.7 CC(C)(C(=O)N)Br TS42985 [1,1,0,0,0,0|1,0,1]=4 782 B6R0.7 CC(C)(C(=O)N)O TS03994 [1,1,0,0,0,0|1,0,1]=4 783 B6R0.7 CC(C)(C(=O)O)Br TS12333 [1,1,0,0,0,0|0,0,1]=3 784 B6R0.7 CC(C)(C(=O)O)F TS31729 [1,1,0,0,0,0|0,0,1]=3 785 B6R0.7 CC(C)(C(=O)O)N TS59938 [1,1,0,0,0,0|0,0,1]=3 786 B6R0.7 CC(C)(C(=O)O)O TS39665 [1,1,0,0,0,0|0,0,1]=3 787 B6R0.7 CC(C)(C(=O)O)S TS16701 [1,1,0,0,0,0|0,0,1]=3 788 B6R0.7 CC(C)(C)C(=O)Cl TS39623 [1,1,0,0,0,0|1,0,1]=4 789 B6R0.7 CC(C)(C)C(=O)N TS03907 [1,1,0,0,0,0|1,0,1]=4 790 B6R0.7 CC(C)(C)C(=O)O TS59813 [1,1,0,0,0,0|0,0,1]=3 791 B6R0.7 CC(C)(C)C(=O)[O-] TS37551 [1,1,0,0,0,0|0,0,2]=4 792 B6R0.7 CC(C)(C)C(=O)[O-] TS93485 [1,1,0,0,0,0|0,0,2]=4 793 B6R0.7 CC(C)(C)C(=S)O TS32363 [1,1,0,0,0,0|0,1,1]=4 794 B6R0.7 CC(C)P(=O)(O)O TS05004 [1,1,0,0,0,0|1,0,1]=4 795 B8R0.2 C(=O)C(=C(C(=O)O)Br)Br TS08899 [0,1,0,0,0,1|2,0,0]=4 796 B8R0.2 C(=O)C(=C(C(=O)O)Cl)Cl TS07895 [0,1,0,0,0,1|2,0,0]=4 797 B8R0.2 CC(C(C(=O)O)Br)OC TS53798 [0,1,0,0,0,1|1,0,1]=4 798 B8R0.2 CC(C(C(=O)O)N)SC TS07582 [0,1,0,0,0,1|1,0,1]=4 799 B8R0.2 CCC(C)C(=O)C(=O)O TS05535 [0,1,0,0,0,1|0,0,2]=4 800 B8R0.2 CCC(C)C(C(=O)O)Br TS51945 [0,1,0,0,0,1|0,0,2]=4 801 B8R0.2 CCC(C)C(C(=O)O)N TS05653 [0,1,0,0,0,1|0,0,2]=4 802 B8R0.2 CCC(C)C(C(=O)O)N TS36597 [0,1,0,0,0,1|0,0,2]=4 803 B8R0.2 CC[C@@H](C)[C@@H](C(=O)O)N TS05657 [0,1,0,0,0,1|0,0,2]=4 804 B8R0.2 CC[C@@H](C)[C@H](C(=O)O)N TS36608 [0,1,0,0,0,1|0,0,2]=4 805 B8R0.2 CC[C@H](C)[C@@H](C(=O)O)Cl TS09971 [0,1,0,0,0,1|0,0,2]=4 806 B8R0.2 CC[C@H](C)[C@@H](C(=O)O)N TS09198 [0,1,0,0,0,1|0,0,2]=4 807 B8R0.2 CC[C@H](C)[C@H](C(=O)O)N TS01766 [0,1,0,0,0,1|0,0,2]=4 808 B8R0.2 C[C@@H]([C@@H](C(=O)O)N)OC TS22900 [0,1,0,0,0,1|1,0,1]=4 809 B8R0.2 C[C@H]([C@@H](C(=O)O)N)OC TS05815 [0,1,0,0,0,1|1,0,1]=4 810 B8R0.2 C[C@H]([C@H](C(=O)O)N)OC TS05816 [0,1,0,0,0,1|1,0,1]=4 811 B8R0.5 CCCC(=CC(=O)O)C TS36312 [0,1,0,0,0,1|0,0,1]=3 812 B8R0.5 CCCC(C)CC(=O)O TS05545 [0,1,0,0,0,1|0,0,2]=4 813 B8R0.5 CCC[C@H](C)CC(=O)O TS36494 [0,1,0,0,0,1|0,0,2]=4 814 B8R0.5 CCNC(=CC(=O)C)C TS05283 [0,1,0,0,0,1|1,0,1]=4 815 B8R0.5 CCOC(=O)CC(=O)O TS39886 [0,1,0,0,0,1|1,0,1]=4 816 B8R0.19 CC(=CC(=O)OC)NC TS36410 [0,1,0,0,0,1|1,0,0]=3 817 B8R0.19 CCC(=O)CC(=O)OC TS02305 [0,1,0,0,0,1|1,0,1]=4 818 B8R0.19 CCC(C)CC(=O)OC TS36498 [0,1,0,0,0,1|0,0,2]=4 819 B8R0.19 COC(=O)CC(=O)OC TS22955 [0,1,0,0,0,1|2,0,0]=4 820 B8R0.19 COC(=O)OC(=O)OC TS05864 [0,1,0,0,0,1|2,0,0]=4 821 B8R0.23 C(C(=O)C(=O)O)C(=O)O TS05694 [0,1,0,0,0,1|2,0,0]=4 822 B8R0.23 C=C(CC(=O)O)C(=O)O TS00102 [0,1,0,0,0,1|1,0,1]=4 823 B8R0.23 CC(=CC(=O)O)C(=O)O TS36451 [0,1,0,0,0,1|1,0,0]=3 824 B8R0.23 CC(=CC(=O)O)C(=O)O TS36455 [0,1,0,0,0,1|1,0,0]=3 825 B8R0.23 CC(C(=O)C)NC(=O)C TS36395 [0,1,0,0,0,1|1,0,1]=4 826 B8R0.23 CC(C(=O)C)OC(=O)C TS05530 [0,1,0,0,0,1|1,0,1]=4 827 B8R0.23 CC(CC(=O)O)C(=O)C TS05531 [0,1,0,0,0,1|0,0,1]=3 828 B8R0.23 CC(CC(=O)O)C(=O)O TS00108 [0,1,0,0,0,1|1,0,1]=4 829 B8R0.23 CN(CC(=O)O)C(=N)N TS05651 [0,1,0,0,0,1|2,0,0]=4 830 B8R0.23 CN(CC(=O)O)C(=N)N TS07546 [0,1,0,0,0,1|2,0,0]=4 831 B8R0.23 CN(CC(=O)O)C(=S)S TS64954 [0,1,0,0,0,1|2,0,0]=4 832 B8R0.23 C[C@@H](CC(=O)O)C(=O)O TS05707 [0,1,0,0,0,1|1,0,1]=4 833 B8R0.23 C[C@H](CC(=O)O)C(=O)O TS05708 [0,1,0,0,0,1|1,0,1]=4 834 B8R0.34 CCC(C)(CC(=O)O)O TS05719 [0,1,0,0,0,1|0,0,2]=4 835 B8R0.3 CC(CCCl)C(=O)OC TS09965 [0,2,0,0,0,0|0,0,2]=4 836 B8R0.3 CC(CCN)C(=O)CO TS36604 [0,2,0,0,0,0|0,0,2]=4 837 B8R0.3 CCC(C)C(=O)OCC TS36496 [0,2,0,0,0,0|0,0,2]=4 838 B8R0.3 CCC=C(C)C(CC)O TS36335 [0,2,0,0,0,0|1,0,1]=4 839 B8R0.3 CCCC(C)C(=O)OC TS05547 [0,2,0,0,0,0|0,0,2]=4 840 B8R0.3 CCOC(=O)C(=CC)C TS05350 [0,2,0,0,0,0|0,0,0]=2 841 B8R0.3 CCOC(=O)[C@H](C)OC TS05726 [0,2,0,0,0,0|1,0,1]=4 842 B8R0.8 CCCC=C(C)C(=O)O TS36301 [0,2,0,0,0,0|0,0,0]=2 843 B8R0.8 CCCCC(C)C(=O)O TS05567 [0,2,0,0,0,0|0,0,2]=4 844 B8R0.12 CC(C)(CC=C)C(=O)O TS47119 [0,2,0,0,0,0|0,0,2]=4 845 B8R0.12 CC(C)(CCN)C(=O)O TS08864 [0,2,0,0,0,0|0,0,2]=4 846 B8R0.12 CCCC(C)(C(=O)O)N TS36607 [0,2,0,0,0,0|0,0,2]=4 847 B8R0.12 CCC[C@](C)(C(=O)O)N TS05655 [0,2,0,0,0,0|0,0,2]=4 848 B8R0.12 C[C@@](CC=C)(C(=O)O)N TS36398 [0,2,0,0,0,0|0,0,2]=4 849 B8R0.12 C[C@](CC=C)(C(=O)O)N TS05452 [0,2,0,0,0,0|0,0,2]=4 850 B8R0.15 CCC(C(=O)O)NC=O TS05645 [0,2,0,0,0,0|1,0,1]=4 851 B8R0.15 CCC[C@@H](C(=O)O)NC TS36587 [0,2,0,0,0,0|0,0,2]=4 852 B8R0.15 CCC[C@@H](CO)C(=O)O TS36660 [0,2,0,0,0,0|0,0,2]=4 853 B8R0.13 CCC(C)(C(=O)OC)N TS43282 [0,2,0,0,0,0|0,0,2]=4 854 B8R0.13 CC[C@@](C)(C(=O)OC)N TS12445 [0,2,0,0,0,0|0,0,2]=4 855 B8R0.13 CC[C@](C)(C(=O)OC)N TS12450 [0,2,0,0,0,0|0,0,2]=4 856 B8R0.20 CCC(C(=O)OC)SC TS07492 [0,2,0,0,0,0|0,0,2]=4 857 B8R0.20 CCN(CC)C(=O)CO TS36596 [0,2,0,0,0,0|1,0,1]=4 858 B8R0.20 COC(C(=O)OC)OC TS05874 [0,2,0,0,0,0|1,0,1]=4 859 B8R0.36 CCC(C)(CC)C(=O)O TS05564 [0,2,0,0,0,0|0,0,2]=4 860 B8R0.36 CCC(CC)(C(=O)O)Br TS51944 [0,2,0,0,0,0|0,0,2]=4 861 B8R0.36 CCC(CC)(C(=O)O)N TS36598 [0,2,0,0,0,0|0,0,2]=4 862 B8R0.36 CCC(CC)(C(=O)O)O TS05709 [0,2,0,0,0,0|0,0,2]=4 863 B8R0.37 CC(=O)C(C)(C)C(=O)C TS36288 [0,2,0,0,0,0|1,0,1]=4 864 B8R0.37 CC(=O)C(C)(C)C(=S)O TS42473 [0,2,0,0,0,0|0,1,1]=4 865 B8R0.37 CC(C)(C(=C)Cl)C(=O)O TS40703 [0,2,0,0,0,0|0,0,2]=4 866 B8R0.37 CC(C)(C(=O)O)C(=O)O TS05705 [0,2,0,0,0,0|1,0,1]=4 867 B8R0.37 CC(C)C(C)(C(=O)O)N TS36603 [0,2,0,0,0,0|0,0,2]=4 868 B8R0.37 CC(C)[C@@](C)(C(=O)O)N TS08011 [0,2,0,0,0,0|0,0,2]=4 869 B8R0.27 CC(C(=O)O)C(C)(C)C TS05541 [0,2,0,0,0,0|0,0,2]=4 870 B8R0.27 CC(C)(C)C(=O)C(=O)O TS05518 [0,2,0,0,0,0|1,0,1]=4 871 B8R0.18 CC(=O)N(C(=O)C)OC TS05649 [0,2,0,0,0,0|2,0,0]=4 872 B8R0.18 CC(C)C(C(=O)O)NC TS43283 [0,2,0,0,0,0|0,0,2]=4 873 B8R0.18 CCC(C(=O)C)C(=O)C TS36296 [0,2,0,0,0,0|1,0,1]=4 874 B8R0.18 CCC(C(=O)O)C(=O)O TS01464 [0,2,0,0,0,0|1,0,1]=4 875 B8R0.18 C[C@H]([C@@H](C(=O)O)NC)O TS36744 [0,2,0,0,0,0|0,0,2]=4 876 B6R1.2 C1=CN=NC1=O TS03479 [1,0,0,1,0,0|2,0,0]=4 877 B6R1.2 C1C=CC(=O)N1 TS71697 [1,0,0,1,0,0|1,0,0]=3 878 B6R1.2 C1C=CC(=O)O1 TS03476 [1,0,0,1,0,0|0,0,0]=2 879 B6R1.2 C1CC(=O)C=C1 TS00977 [1,0,0,1,0,0|1,0,0]=3 880 B6R1.2 C1COC(=O)N1 TS03552 [1,0,0,1,0,0|1,0,1]=4 881 B6R1.2 C1COC(=O)O1 TS71793 [1,0,0,1,0,0|1,0,1]=4 882 B6R1.2 CC1=CCCO1 TS03492 [1,0,0,1,0,0|1,0,1]=4 883 B6R1.2 Cc1ccco1 TS03463 [1,0,0,1,0,0|1,0,1]=4 884 B6R1.2 Cc1ccno1 TS71696 [1,0,0,1,0,0|2,0,0]=4 885 B6R1.2 c1cc(oc1)Br TS55169 [1,0,0,1,0,0|1,0,1]=4 886 B6R1.2 c1cnoc1N TS85224 [1,0,0,1,0,0|2,0,0]=4 887 B6R1.2 c1coc(=O)o1 TS16828 [1,0,0,1,0,0|1,0,1]=4 888 B6R1.5 C=C1CC(=O)O1 TS55716 [1,0,0,1,0,0|0,0,2]=4 889 B6R1.10 C1C=CS1(=O)=O TS04025 [1,0,0,1,0,0|1,0,1]=4 890 B6R1.11 C1C(O1)C(=O)O TS71796 [1,0,0,1,0,0|1,0,1]=4 891 B6R1.11 C1CC1C(=O)O TS55832 [1,0,0,1,0,0|0,0,2]=4 892 B6R1.6 C1CC(C1)C=O TS03489 [1,0,0,1,0,0|0,0,2]=4 893 B8R1.1 C=CC1COC(=O)O1 TS32040 [0,0,0,1,0,1|0,0,2]=4 894 B8R1.1 COC1=CC(=O)NC1 TS32006 [0,0,0,1,0,1|2,0,0]=4 895 B8R1.1 COC1=CC(=O)OC1 TS32039 [0,0,0,1,0,1|1,0,0]=3 896 B8R1.4 CC1=CC(=O)CCC1 TS04198 [0,0,0,1,0,1|1,0,1]=4 897 B8R1.4 CC1=CCC=C(C1)C TS04144 [0,0,0,1,0,1|2,0,0]=4 898 B8R1.4 CC1=CCCC(=O)O1 TS31918 [0,0,0,1,0,1|1,0,0]=3 899 B8R1.4 CC1CCOC(=O)C1 TS32063 [0,0,0,1,0,1|0,0,2]=4 900 B8R1.4 Cc1cc(=O)[nH]nc1 TS31816 [0,0,0,1,0,1|2,0,0]=4 901 B8R1.4 Cc1cc(cnc1)O TS70616 [0,0,0,1,0,1|2,0,0]=4 902 B8R1.4 Cc1cc[nH]c(=O)n1 TS87771 [0,0,0,1,0,1|1,0,1]=4 903 B8R1.4 Cc1cccc(c1)O TS31767 [0,0,0,1,0,1|1,0,1]=4 904 B8R1.4 Cc1cccc(n1)O TS01270 [0,0,0,1,0,1|1,0,1]=4 905 B8R1.4 Cc1ccnc(c1)O TS01045 [0,0,0,1,0,1|1,0,1]=4 906 B8R1.4 Cc1ccnc(n1)O TS01046 [0,0,0,1,0,1|1,0,1]=4 907 B8R1.4 Cc1cncc(n1)O TS01059 [0,0,0,1,0,1|2,0,0]=4 908 B8R1.18 C1=C(C(=O)OC1=O)Br TS46214 [0,0,0,1,0,1|2,0,0]=4 909 B8R1.18 C1=C(C(=O)OC1=O)Cl TS36728 [0,0,0,1,0,1|2,0,0]=4 910 B8R1.18 C=C1CC(=O)OC1=O TS04270 [0,0,0,1,0,1|1,0,1]=4 911 B8R1.18 CC1=CC(=O)OC1=O TS22789 [0,0,0,1,0,1|1,0,0]=3 912 B8R1.18 CC1=CC(=O)OC1O TS32042 [0,0,0,1,0,1|1,0,1]=4 913 B8R1.18 CC1CC(=O)OC1=O TS32036 [0,0,0,1,0,1|1,0,1]=4 914 B8R1.18 C[C@H]1C(=O)OC(=O)N1 TS04514 [0,0,0,1,0,1|1,0,1]=4 915 B8R1.18 Cc1c([nH]c(=O)[nH]1)C TS04294 [0,0,0,1,0,1|1,0,0]=3 916 B8R1.18 Cc1c([se]c(=[Se])[se]1)C TS74827 [0,0,0,1,0,1|0,2,0]=4 917 B8R1.18 Cc1c(nc([nH]1)S)C TS36322 [0,0,0,1,0,1|1,1,0]=4 918 B8R1.18 Cc1c(oc(=O)o1)C TS60038 [0,0,0,1,0,1|0,0,0]=2 919 B8R1.18 Cc1c(oc(n1)C)C TS00589 [0,0,0,1,0,1|1,0,0]=3 920 B8R1.18 Cc1c(sc(n1)C)C TS36251 [0,0,0,1,0,1|1,1,0]=4 921 B8R1.18 Cc1c(sc(n1)N)C TS11966 [0,0,0,1,0,1|1,1,0]=4 922 B8R1.18 Cc1c(sc(n1)S)C TS40347 [0,0,0,1,0,1|0,2,0]=4 923 B8R1.18 Cc1cc(c(o1)C)S TS36314 [0,0,0,1,0,1|2,0,0]=4 924 B8R1.18 Cc1cc(sc1C)C TS36170 [0,0,0,1,0,1|1,1,0]=4 925 B8R1.34 C1CC(C1)CC(=O)O TS32065 [0,0,0,1,0,1|0,0,2]=4 926 B8R1.51 CC1=CCS(=O)(=O)C1 TS05753 [0,0,0,1,0,1|1,0,1]=4 927 B8R1.5 CC1=CCCCC1=O TS31839 [0,1,0,1,0,0|1,0,0]=3 928 B8R1.5 Cc1c(cccn1)O TS87617 [0,1,0,1,0,0|1,0,1]=4 929 B8R1.5 Cc1c(nccn1)O TS55386 [0,1,0,1,0,0|1,0,1]=4 930 B8R1.5 Cc1ccc[nH]c1=O TS55401 [0,1,0,1,0,0|1,0,1]=4 931 B8R1.5 Cc1ccccc1O TS31768 [0,1,0,1,0,0|1,0,1]=4 932 B8R1.5 Cc1cccnc1O TS31800 [0,1,0,1,0,0|1,0,1]=4 933 B8R1.5 Cc1ccn[nH]c1=O TS70611 [0,1,0,1,0,0|1,0,1]=4 934 B8R1.5 Cc1ccncc1O TS03183 [0,1,0,1,0,0|1,0,1]=4 935 B8R1.5 Cc1cnccc1O TS70666 [0,1,0,1,0,0|1,0,1]=4 936 B8R1.5 Cc1cncnc1O TS59515 [0,1,0,1,0,0|1,0,1]=4 937 B8R1.5 c1cc(c(=O)oc1)O TS00155 [0,1,0,1,0,0|1,0,1]=4 938 B8R1.7 B(C1=CCCC1)(O)O TS94582 [0,1,0,1,0,0|1,0,1]=4 939 B8R1.7 C1C(=NC=N1)C(=O)O TS04278 [0,1,0,1,0,0|1,0,0]=3 940 B8R1.7 C1C(NCS1)C(=O)O TS05827 [0,1,0,1,0,0|1,0,1]=4 941 B8R1.7 C1C=CC(N1)C(=O)O TS39629 [0,1,0,1,0,0|0,0,2]=4 942 B8R1.7 C1C=CC(O1)C(=O)O TS32038 [0,1,0,1,0,0|0,0,2]=4 943 B8R1.7 C1C=CCC1C(=O)O TS16735 [0,1,0,1,0,0|0,0,2]=4 944 B8R1.7 C1CC(NC1)C(=O)O TS04527 [0,1,0,1,0,0|0,0,2]=4 945 B8R1.7 C1CC(OC1)C(=O)O TS65650 [0,1,0,1,0,0|0,0,2]=4 946 B8R1.7 C1CC=C(C1)C(=O)O TS60207 [0,1,0,1,0,0|0,0,0]=2 947 B8R1.7 C1CCC(C1)C(=O)O TS55824 [0,1,0,1,0,0|0,0,2]=4 948 B8R1.7 C1CNCC1C(=O)O TS22734 [0,1,0,1,0,0|0,0,2]=4 949 B8R1.7 C1CNC[C@@H]1C(=O)O TS04526 [0,1,0,1,0,0|0,0,2]=4 950 B8R1.7 C1CNC[C@H]1C(=O)O TS85658 [0,1,0,1,0,0|0,0,2]=4 951 B8R1.7 C1COC=C1C(=O)O TS32035 [0,1,0,1,0,0|0,0,0]=2 952 B8R1.7 C1COCC1C(=O)O TS59430 [0,1,0,1,0,0|0,0,2]=4 953 B8R1.7 C1COC[C@@H]1C(=O)O TS08087 [0,1,0,1,0,0|0,0,2]=4 954 B8R1.7 C1COC[C@H]1C(=O)O TS32191 [0,1,0,1,0,0|0,0,2]=4 955 B8R1.7 C1CSC(N1)C(=O)O TS05828 [0,1,0,1,0,0|1,0,1]=4 956 B8R1.7 C1C[C@@H](NC1)C(=O)O TS39558 [0,1,0,1,0,0|0,0,2]=4 957 B8R1.7 C1C[C@@H](NC1)C(=O)O TS93713 [0,1,0,1,0,0|0,0,2]=4 958 B8R1.7 C1C[C@@H](OC1)C(=O)O TS46582 [0,1,0,1,0,0|0,0,2]=4 959 B8R1.7 C1C[C@H](NC1)C(=O)O TS07866 [0,1,0,1,0,0|0,0,2]=4 960 B8R1.7 C1C[C@H](OC1)C(=O)O TS08647 [0,1,0,1,0,0|0,0,2]=4 961 B8R1.7 C1[C@@H](NCS1)C(=O)O TS05829 [0,1,0,1,0,0|1,0,1]=4 962 B8R1.7 CC(=O)C1=CCCC1 TS31835 [0,1,0,1,0,0|1,0,0]=3 963 B8R1.7 CC(=O)C1=NCCS1 TS05468 [0,1,0,1,0,0|2,0,0]=4 964 B8R1.7 c1[nH]nc(n1)C(=O)O TS46767 [0,1,0,1,0,0|2,0,0]=4 965 B8R1.7 c1c(cn[nH]1)C(=O)O TS00455 [0,1,0,1,0,0|1,0,1]=4 966 B8R1.7 c1c(con1)C(=O)O TS56204 [0,1,0,1,0,0|1,0,1]=4 967 B8R1.7 c1c(nc[nH]1)C(=O)O TS46950 [0,1,0,1,0,0|1,0,1]=4 968 B8R1.7 c1c(nco1)C(=O)O TS00378 [0,1,0,1,0,0|1,0,1]=4 969 B8R1.7 c1c(nn[nH]1)C(=O)O TS32000 [0,1,0,1,0,0|2,0,0]=4 970 B8R1.7 c1c(nns1)C(=O)O TS59879 [0,1,0,1,0,0|2,0,0]=4 971 B8R1.7 c1c(non1)C(=O)O TS59880 [0,1,0,1,0,0|2,0,0]=4 972 B8R1.7 c1c(nsn1)C(=O)O TS46770 [0,1,0,1,0,0|2,0,0]=4 973 B8R1.7 c1c(ocn1)C(=O)O TS01173 [0,1,0,1,0,0|1,0,1]=4 974 B8R1.7 c1c[nH]nc1C(=O)O TS87268 [0,1,0,1,0,0|1,0,1]=4 975 B8R1.7 c1cc([nH]c1)C(=O)O TS01673 [0,1,0,1,0,0|0,0,2]=4 976 B8R1.7 c1cc(oc1)C(=O)O TS04269 [0,1,0,1,0,0|0,0,2]=4 977 B8R1.7 c1cc(sc1)C(=O)O TS59443 [0,1,0,1,0,0|0,0,2]=4 978 B8R1.7 c1cnc([nH]1)C(=O)O TS46948 [0,1,0,1,0,0|1,0,1]=4 979 B8R1.7 c1cnsc1C(=O)O TS05447 [0,1,0,1,0,0|1,0,1]=4 980 B8R1.7 c1coc(n1)C(=O)O TS39923 [0,1,0,1,0,0|1,0,1]=4 981 B8R1.7 c1cocc1C(=O)O TS02783 [0,1,0,1,0,0|0,0,2]=4 982 B8R1.7 c1cocc1C(=O)O TS13775 [0,1,0,1,0,0|0,0,2]=4 983 B8R1.7 c1conc1C(=O)O TS00353 [0,1,0,1,0,0|1,0,1]=4 984 B8R1.7 c1csc(n1)C(=O)O TS05448 [0,1,0,1,0,0|1,0,1]=4 985 B8R1.7 c1csc(n1)C(=O)O TS85376 [0,1,0,1,0,0|1,0,1]=4 986 B8R1.7 c1cscc1C(=O)O TS59444 [0,1,0,1,0,0|0,0,2]=4 987 B8R1.7 c1csnc1C(=O)O TS91622 [0,1,0,1,0,0|1,0,1]=4 988 B8R1.19 CC1(CCOC1=O)Br TS47654 [0,1,0,1,0,0|0,0,2]=4 989 B8R1.19 CC1(CCOC1=O)C TS55730 [0,1,0,1,0,0|0,0,2]=4 990 B8R1.23 C1C(CC1=O)C(=O)O TS31990 [0,1,0,1,0,0|1,0,1]=4 991 B8R1.23 C1C(CC1=O)C(=O)O TS70699 [0,1,0,1,0,0|1,0,1]=4 992 B8R1.23 C1C(CC1Cl)C(=O)O TS05939 [0,1,0,1,0,0|0,0,2]=4 993 B8R1.23 C1C(CC1F)C(=O)O TS88107 [0,1,0,1,0,0|0,0,2]=4 994 B8R1.23 C1C(CC1O)C(=O)O TS89594 [0,1,0,1,0,0|0,0,2]=4 995 B8R1.23 C1C(NC1=O)C(=O)O TS04513 [0,1,0,1,0,0|1,0,1]=4 996 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)N TS01385 [0,1,0,1,0,0|0,0,2]=4 997 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)N TS89298 [0,1,0,1,0,0|0,0,2]=4 998 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)O TS91710 [0,1,0,1,0,0|0,0,2]=4 999 B8R1.23 C1[C@@H](C[C@H]1C(=O)O)N TS59457 [0,1,0,1,0,0|0,0,2]=4 1000 B8R1.23 C1[C@@H](C[C@H]1C(=O)O)N TS90983 [0,1,0,1,0,0|0,0,2]=4 1001 B8R1.23 C1[C@@H](NC1=O)C(=O)O TS89740 [0,1,0,1,0,0|1,0,1]=4 1002 B8R1.23 C1[C@H](NC1=O)C(=O)O TS32146 [0,1,0,1,0,0|1,0,1]=4 1003 B8R1.23 C=C1CC(C1)C(=O)O TS60352 [0,1,0,1,0,0|0,0,2]=4 1004 B8R1.23 C=C1CC(C1)C(=O)O TS89475 [0,1,0,1,0,0|0,0,2]=4 1005 B8R1.23 CC1CC(C1)C(=O)O TS88279 [0,1,0,1,0,0|0,0,2]=4 1006 B8R1.23 CN1CC(C1)C(=O)O TS89334 [0,1,0,1,0,0|0,0,2]=4 1007 B8R1.23 C[C@H]1C[C@@H](C1)C(=O)O TS89006 [0,1,0,1,0,0|0,0,2]=4 1008 B8R1.23 C[C@H]1C[C@H](C1)C(=O)O TS89005 [0,1,0,1,0,0|0,0,2]=4 1009 B8R1.78 C1CC(C1)(C(=O)O)N TS91061 [0,1,0,1,0,0|0,0,2]=4 1010 B8R1.78 C1CC(C1)(C(=O)O)N TS93561 [0,1,0,1,0,0|0,0,2]=4 1011 B8R1.78 C1CC(C1)(C(=O)O)N TS93562 [0,1,0,1,0,0|0,0,2]=4 1012 B8R1.78 CC1(CCC1)C(=O)O TS85793 [0,1,0,1,0,0|0,0,2]=4 1013 B8R1.78 CC1(COC1)C(=O)O TS32182 [0,1,0,1,0,0|0,0,2]=4 1014 B8R1.11 C1CC(=O)C(=C1)CO TS31910 [0,1,0,1,0,0|1,0,0]=3 1015 B8R1.11 Cc1c(cco1)SC TS36315 [0,1,0,1,0,0|1,0,1]=4 1016 B8R1.11 Cc1cc[nH]c1C=O TS31796 [0,1,0,1,0,0|1,0,1]=4 1017 B8R1.11 Cc1ccsc1C=O TS70683 [0,1,0,1,0,0|0,1,1]=4 1018 B8R1.11 c1coc(c1Br)C=O TS45892 [0,1,0,1,0,0|1,0,1]=4 1019 B8R1.25 c1(c(c(=O)c1=O)O)O TS16630 [0,1,0,1,0,0|2,0,0]=4 1020 B8R1.38 COC(=O)C1CCC1 TS32060 [0,1,0,1,0,0|0,0,2]=4 1021 B8R1.38 COC(=O)C1CCN1 TS01748 [0,1,0,1,0,0|1,0,1]=4 1022 B8R1.38 COC(=O)[C@@H]1CCN1 TS86979 [0,1,0,1,0,0|1,0,1]=4 1023 B8R1.38 COC(=O)[C@H]1CCN1 TS91415 [0,1,0,1,0,0|1,0,1]=4 1024 B8R1.39 CC1(CC1)C(=O)OC TS60140 [0,1,0,1,0,0|0,0,2]=4 1025 B8R1.39 CC1(CO1)C(=O)OC TS32184 [0,1,0,1,0,0|1,0,1]=4 1026 B8R1.50 C1C(=O)C(C(=O)O1)Cl TS05937 [0,1,0,1,0,0|1,0,1]=4 1027 B8R1.50 CC1=C(C(=O)CC1)Br TS13616 [0,1,0,1,0,0|1,0,1]=4 1028 B8R1.50 CC1C(=NNC1=O)C TS04293 [0,1,0,1,0,0|1,0,1]=4 1029 B8R1.50 CC1C(=O)CCC1=O TS04283 [0,1,0,1,0,0|1,0,1]=4 1030 B8R1.50 CN1C(=O)CCC1=O TS04372 [0,1,0,1,0,0|2,0,0]=4 1031 B8R1.50 Cc1c(c(on1)C)Br TS39325 [0,1,0,1,0,0|2,0,0]=4 1032 B8R1.50 Cc1c(c(on1)C)I TS65803 [0,1,0,1,0,0|2,0,0]=4 1033 B8R1.50 Cc1c(c(on1)C)N TS04295 [0,1,0,1,0,0|2,0,0]=4 1034 B8R1.50 Cc1c(c(on1)N)Cl TS36730 [0,1,0,1,0,0|2,0,0]=4 1035 B8R1.50 Cc1c(noc1N)C TS04297 [0,1,0,1,0,0|1,0,0]=3 1036 B8R1.50 Cc1c(onc1Br)C TS46035 [0,1,0,1,0,0|1,0,0]=3 1037 B8R1.50 Cc1c(onc1N)C TS65850 [0,1,0,1,0,0|1,0,0]=3 1038 B8R1.63 C1CC1(CN)C(=O)O TS04525 [0,1,0,1,0,0|0,0,2]=4 1039 B8R1.77 CC1(CC1C(=O)O)C TS47118 [0,1,0,1,0,0|0,0,2]=4 1040 B8R1.77 CC1(C[C@@H]1C(=O)O)C TS16627 [0,1,0,1,0,0|0,0,2]=4 1041 B8R2.66 C1C2C1(C2)C(=O)O TS89087 [0,0,0,2,0,0|0,0,2]=4 1042 B8R0.9 CC(=NO)CCC(=O)O TS05643 [0,0,0,0,0,2|2,0,0]=4 1043 B8R0.9 CCC(C)CCC(=O)O TS36505 [0,0,0,0,0,2|0,0,2]=4 1044 B8R0.9 CNC(=O)C=CC(=O)O TS05434 [0,0,0,0,0,2|2,0,0]=4 1045 B8R0.9 CNC(=O)CCC(=O)O TS05642 [0,0,0,0,0,2|2,0,0]=4