0 B7R0.5 C#CCC(C(=O)O)N TS04373 [0,0,0,0,0,0|1,0,2]=3 1 B7R0.5 C#CC[C@H](C(=O)O)N TS04370 [0,0,0,0,0,0|1,0,2]=3 2 B7R0.5 C(C#N)[C@@H](C(=O)O)N TS32049 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.5 C(C=O)C(C(=O)O)N TS32274 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.5 C(CBr)C(C(=O)O)Br TS27394 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.5 C(CBr)[C@@H](C(=O)O)N TS68673 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.5 C(CN)C(C(=O)O)N TS32337 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.5 C(CN)C(C(=O)O)N TS51238 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.5 C(CN)C(C(=O)O)O TS02964 [0,0,0,0,0,0|2,0,0]=2 9 B7R0.5 C(CN)[C@@H](C(=O)O)N TS01514 [0,0,0,0,0,0|2,0,0]=2 10 B7R0.5 C(CN)[C@@H](C(=O)O)N TS54154 [0,0,0,0,0,0|2,0,0]=2 11 B7R0.5 C(CN)[C@@H](C(=O)O)O TS46625 [0,0,0,0,0,0|2,0,0]=2 12 B7R0.5 C(CN)[C@H](C(=O)O)F TS04856 [0,0,0,0,0,0|2,0,0]=2 13 B7R0.5 C(CN)[C@H](C(=O)O)N TS04719 [0,0,0,0,0,0|2,0,0]=2 14 B7R0.5 C(CN)[C@H](C(=O)O)N TS51237 [0,0,0,0,0,0|2,0,0]=2 15 B7R0.5 C(CO)C(C(=O)O)N TS32380 [0,0,0,0,0,0|2,0,0]=2 16 B7R0.5 C(CO)[C@@H](C(=O)O)N TS01524 [0,0,0,0,0,0|2,0,0]=2 17 B7R0.5 C(CO)[C@@H](C(=O)O)N TS59867 [0,0,0,0,0,0|2,0,0]=2 18 B7R0.5 C(CO)[C@@H](C(=O)O)O TS32406 [0,0,0,0,0,0|2,0,0]=2 19 B7R0.5 C(CO)[C@H](C(=O)O)N TS01423 [0,0,0,0,0,0|2,0,0]=2 20 B7R0.5 C(CS)C(C(=O)O)N TS05996 [0,0,0,0,0,0|2,0,0]=2 21 B7R0.5 C(CS)[C@@H](C(=O)O)N TS05998 [0,0,0,0,0,0|2,0,0]=2 22 B7R0.5 C(CS)[C@H](C(=O)O)N TS05994 [0,0,0,0,0,0|2,0,0]=2 23 B7R0.5 C=CCC(C(=O)O)N TS22958 [0,0,0,0,0,0|1,0,2]=3 24 B7R0.5 C=CC[C@@H](C(=O)O)N TS59542 [0,0,0,0,0,0|1,0,2]=3 25 B7R0.5 C=CC[C@H](C(=O)O)N TS01416 [0,0,0,0,0,0|1,0,2]=3 26 B7R0.5 C=CC[C@H](C(=O)O)N TS41064 [0,0,0,0,0,0|1,0,2]=3 27 B7R0.5 CC(C(=O)O)NC=O TS32276 [0,0,0,0,0,0|2,0,1]=3 28 B7R0.5 CC(CC=C)C(=O)O TS04437 [0,0,0,0,0,0|0,0,2]=2 29 B7R0.5 CCC=C(C)C(=O)O TS04448 [0,0,0,0,0,0|0,0,2]=2 30 B7R0.5 CCC=C(C)C(C)O TS04482 [0,0,0,0,0,0|1,0,3]=4 31 B7R0.5 CCCC(=C(C)C)C TS04362 [0,0,0,0,0,0|2,0,1]=3 32 B7R0.5 CCCC(=O)C(=O)C TS32062 [0,0,0,0,0,0|2,0,1]=3 33 B7R0.5 CCCC(=O)C(=O)O TS32183 [0,0,0,0,0,0|1,0,1]=2 34 B7R0.5 CCCC(=O)C(=O)[O-] TS06218 [0,0,0,0,0,0|1,0,2]=3 35 B7R0.5 CCCC(C(=O)Cl)Br TS18873 [0,0,0,0,0,0|2,0,0]=2 36 B7R0.5 CCCC(C(=O)O)Br TS14719 [0,0,0,0,0,0|1,0,0]=1 37 B7R0.5 CCCC(C(=O)O)N TS04663 [0,0,0,0,0,0|1,0,0]=1 38 B7R0.5 CCCC(C(=O)[O-])O TS06422 [0,0,0,0,0,0|1,0,1]=2 39 B7R0.5 CCCC(C(C)Br)Br TS61926 [0,0,0,0,0,0|3,0,1]=4 40 B7R0.5 CCCC(C(C)C)O TS32239 [0,0,0,0,0,0|3,0,1]=4 41 B7R0.5 CCCC(C)C(=C)C TS31970 [0,0,0,0,0,0|2,0,0]=2 42 B7R0.5 CCCC(C)C(=O)C TS04464 [0,0,0,0,0,0|1,0,0]=1 43 B7R0.5 CCCC(C)C(=O)Cl TS05952 [0,0,0,0,0,0|1,0,0]=1 44 B7R0.5 CCCC(C)C(C)C TS04507 [0,0,0,0,0,0|2,0,1]=3 45 B7R0.5 CCCC(C)C(C)O TS32245 [0,0,0,0,0,0|1,0,1]=2 46 B7R0.5 CCC[C@@H](C(=O)N)N TS41224 [0,0,0,0,0,0|2,0,0]=2 47 B7R0.5 CCC[C@@H](C(=O)O)N TS93993 [0,0,0,0,0,0|1,0,0]=1 48 B7R0.5 CCC[C@H](C(=O)O)N TS04664 [0,0,0,0,0,0|1,0,0]=1 49 B7R0.5 CCNC(C)C(C)C TS04548 [0,0,0,0,0,0|3,0,1]=4 50 B7R0.5 CCOC(=O)C(=O)C TS01478 [0,0,0,0,0,0|3,0,1]=4 51 B7R0.5 CCOC(=O)C(=O)Cl TS01473 [0,0,0,0,0,0|3,0,1]=4 52 B7R0.5 CCOC(=O)C(=O)N TS32272 [0,0,0,0,0,0|3,0,1]=4 53 B7R0.5 CCOC(=S)C(=O)N TS01481 [0,0,0,0,0,0|3,0,1]=4 54 B7R0.5 CNC[C@@H](C(=O)O)N TS32335 [0,0,0,0,0,0|2,0,0]=2 55 B7R0.5 CNC[C@H](C(=O)O)N TS32332 [0,0,0,0,0,0|2,0,0]=2 56 B7R0.5 COCC(C(=O)O)Cl TS55196 [0,0,0,0,0,0|2,0,0]=2 57 B7R0.5 COCC(C(=O)O)N TS32379 [0,0,0,0,0,0|2,0,0]=2 58 B7R0.5 COC[C@@H](C(=O)O)N TS32377 [0,0,0,0,0,0|2,0,0]=2 59 B7R0.5 COC[C@@H](C(=O)O)N TS41554 [0,0,0,0,0,0|2,0,0]=2 60 B7R0.5 COC[C@H](C(=O)O)N TS59337 [0,0,0,0,0,0|2,0,0]=2 61 B7R0.5 CSC[C@@H](C(=O)O)N TS01687 [0,0,0,0,0,0|2,0,0]=2 62 B7R0.5 C[C@@H](C(=O)O)NC=O TS32273 [0,0,0,0,0,0|2,0,1]=3 63 B7R0.5 [2H]CN[C@@H](C)C(=O)O TS31638 [0,0,0,0,0,0|2,0,0]=2 64 B6R0.1 C(CO)C(CO)O TS04081 [1,0,0,0,0,0|2,0,1]=4 65 B6R0.1 C(CO)C(CO)O TS94708 [1,0,0,0,0,0|2,0,1]=4 66 B6R0.1 C(CO)[C@@H](CO)O TS94709 [1,0,0,0,0,0|2,0,1]=4 67 B6R0.1 C(CO)[C@H](CO)O TS04082 [1,0,0,0,0,0|2,0,1]=4 68 B6R0.1 C=CC(CCO)N TS31560 [1,0,0,0,0,0|3,0,0]=4 69 B6R0.1 CC(=CCCl)C=O TS04765 [1,0,0,0,0,0|1,0,2]=4 70 B6R0.1 CC(CC=C)C=C TS31383 [1,0,0,0,0,0|1,0,2]=4 71 B6R0.1 CC(CCO)C=C TS31514 [1,0,0,0,0,0|2,0,0]=3 72 B6R0.1 CC(CCO)OC TS04039 [1,0,0,0,0,0|3,0,0]=4 73 B6R0.1 CC(COC)OC TS94098 [1,0,0,0,0,0|3,0,0]=4 74 B6R0.1 CC=C(C)CCO TS03864 [1,0,0,0,0,0|2,0,1]=4 75 B6R0.1 CCC(C)CCBr TS42853 [1,0,0,0,0,0|2,0,1]=4 76 B6R0.1 CCC(C)CCO TS31615 [1,0,0,0,0,0|2,0,1]=4 77 B6R0.1 CCC(C)SCC TS04755 [1,0,0,0,0,0|2,0,1]=4 78 B6R0.1 CCC=C(C)C=O TS03779 [1,0,0,0,0,0|0,0,2]=3 79 B6R0.1 CCCC(=C)C=O TS31425 [1,0,0,0,0,0|0,0,2]=3 80 B6R0.1 CCCC(=CC)C TS31455 [1,0,0,0,0,0|1,0,1]=3 81 B6R0.1 CCCC(C#C)O TS31446 [1,0,0,0,0,0|2,0,1]=4 82 B6R0.1 CCCC(C)C#C TS31387 [1,0,0,0,0,0|1,0,1]=3 83 B6R0.1 CCCC(C)C=C TS03798 [1,0,0,0,0,0|1,0,0]=2 84 B6R0.1 CCCC(C)C=O TS01565 [1,0,0,0,0,0|0,0,0]=1 85 B6R0.1 CCCC(C)CBr TS42857 [1,0,0,0,0,0|1,0,1]=3 86 B6R0.1 CCCC(C)CC TS03886 [1,0,0,0,0,0|1,0,1]=3 87 B6R0.1 CCCC(C)CO TS39282 [1,0,0,0,0,0|0,0,1]=2 88 B6R0.1 CCCC(C)NC TS03920 [1,0,0,0,0,0|2,0,0]=3 89 B6R0.1 CCCC(C=C)O TS03859 [1,0,0,0,0,0|2,0,0]=3 90 B6R0.1 CCCC(CBr)Br TS52925 [1,0,0,0,0,0|2,0,1]=4 91 B6R0.1 CCCC(CC)Br TS42856 [1,0,0,0,0,0|2,0,1]=4 92 B6R0.1 CCCC(CC)Cl TS04841 [1,0,0,0,0,0|2,0,1]=4 93 B6R0.1 CCCC(CC)I TS44109 [1,0,0,0,0,0|2,0,1]=4 94 B6R0.1 CCCC(CC)N TS31564 [1,0,0,0,0,0|2,0,1]=4 95 B6R0.1 CCCC(CC)O TS31611 [1,0,0,0,0,0|2,0,1]=4 96 B6R0.1 CCCC(CC)S TS40939 [1,0,0,0,0,0|2,0,1]=4 97 B6R0.1 CCCC(CC)[Zn+] TS24971 [1,0,0,0,0,0|2,0,1]=4 98 B6R0.1 CCCC(CCl)Cl TS06553 [1,0,0,0,0,0|2,0,1]=4 99 B6R0.1 CCCC(CO)O TS04026 [1,0,0,0,0,0|1,0,1]=3 100 B6R0.1 CCCN(C)N=O TS31599 [1,0,0,0,0,0|2,0,0]=3 101 B6R0.1 CCC[C@@H](CO)N TS04002 [1,0,0,0,0,0|1,0,1]=3 102 B6R0.1 CCC[C@@H](CO)O TS04042 [1,0,0,0,0,0|1,0,1]=3 103 B6R0.1 CCC[C@H](CO)N TS04000 [1,0,0,0,0,0|1,0,1]=3 104 B6R0.1 CCOC(=O)C=O TS56148 [1,0,0,0,0,0|2,0,1]=4 105 B6R0.1 CC[C@H](C)CCBr TS42859 [1,0,0,0,0,0|2,0,1]=4 106 B6R0.1 CC[C@H](C)CCO TS31612 [1,0,0,0,0,0|2,0,1]=4 107 B6R0.1 CNCC(CO)O TS04078 [1,0,0,0,0,0|2,0,1]=4 108 B6R0.1 COCC(CO)O TS04080 [1,0,0,0,0,0|2,0,1]=4 109 B6R0.1 CSCC(CO)O TS32525 [1,0,0,0,0,0|2,0,1]=4 110 B6R0.1 C[C@@H](CCO)CO TS04034 [1,0,0,0,0,0|1,0,1]=3 111 B6R0.1 C[C@H](CCO)CO TS04033 [1,0,0,0,0,0|1,0,1]=3 112 B6R0.3 B(C(C)CC)(O)O TS85136 [1,0,0,0,0,0|1,0,1]=3 113 B6R0.3 C#CC(C(=O)O)O TS31488 [1,0,0,0,0,0|1,0,2]=4 114 B6R0.3 C(C(=O)C(=O)O)Br TS43180 [1,0,0,0,0,0|2,0,1]=4 115 B6R0.3 C(C(=O)C(=O)O)Cl TS04936 [1,0,0,0,0,0|2,0,1]=4 116 B6R0.3 C(C(C(=O)Cl)Br)Br TS62878 [1,0,0,0,0,0|3,0,0]=4 117 B6R0.3 C(C(C(=O)Cl)Cl)Cl TS11458 [1,0,0,0,0,0|3,0,0]=4 118 B6R0.3 C(C(C(=O)N)Br)Br TS24999 [1,0,0,0,0,0|3,0,0]=4 119 B6R0.3 C(C(C(=O)N)Cl)Cl TS06630 [1,0,0,0,0,0|3,0,0]=4 120 B6R0.3 C(C(C(=O)O)Br)Br TS47141 [1,0,0,0,0,0|2,0,0]=3 121 B6R0.3 C(C(C(=O)O)Cl)Cl TS06814 [1,0,0,0,0,0|2,0,0]=3 122 B6R0.3 C(C(C(=O)O)N)Cl TS04985 [1,0,0,0,0,0|2,0,0]=3 123 B6R0.3 C(C(C(=O)O)N)F TS31750 [1,0,0,0,0,0|2,0,0]=3 124 B6R0.3 C(C(C(=O)O)N)N TS15412 [1,0,0,0,0,0|2,0,0]=3 125 B6R0.3 C(C(C(=O)O)N)N TS55876 [1,0,0,0,0,0|2,0,0]=3 126 B6R0.3 C(C(C(=O)O)N)O TS04070 [1,0,0,0,0,0|2,0,0]=3 127 B6R0.3 C(C(C(=O)O)N)O TS93662 [1,0,0,0,0,0|2,0,0]=3 128 B6R0.3 C(C(C(=O)O)O)Cl TS36024 [1,0,0,0,0,0|2,0,0]=3 129 B6R0.3 C(C(C(=O)O)O)N TS55880 [1,0,0,0,0,0|2,0,0]=3 130 B6R0.3 C(C(C(=O)O)O)O TS31726 [1,0,0,0,0,0|2,0,0]=3 131 B6R0.3 C([C@@H](C(=O)N)N)O TS37447 [1,0,0,0,0,0|3,0,0]=4 132 B6R0.3 C([C@@H](C(=O)O)Br)O TS12635 [1,0,0,0,0,0|2,0,0]=3 133 B6R0.3 C([C@@H](C(=O)O)N)Cl TS04984 [1,0,0,0,0,0|2,0,0]=3 134 B6R0.3 C([C@@H](C(=O)O)N)Cl TS42100 [1,0,0,0,0,0|2,0,0]=3 135 B6R0.3 C([C@@H](C(=O)O)N)N TS01513 [1,0,0,0,0,0|2,0,0]=3 136 B6R0.3 C([C@@H](C(=O)O)N)O TS04071 [1,0,0,0,0,0|2,0,0]=3 137 B6R0.3 C([C@@H](C(=O)O)N)S TS85225 [1,0,0,0,0,0|2,0,0]=3 138 B6R0.3 C([C@@H](C(=O)O)O)Cl TS05066 [1,0,0,0,0,0|2,0,0]=3 139 B6R0.3 C([C@@H](C(=O)O)O)N TS04069 [1,0,0,0,0,0|2,0,0]=3 140 B6R0.3 C([C@H](C(=O)O)N)Cl TS42101 [1,0,0,0,0,0|2,0,0]=3 141 B6R0.3 C([C@H](C(=O)O)N)N TS01408 [1,0,0,0,0,0|2,0,0]=3 142 B6R0.3 C([C@H](C(=O)O)N)N TS04022 [1,0,0,0,0,0|2,0,0]=3 143 B6R0.3 C([C@H](C(=O)O)N)O TS07918 [1,0,0,0,0,0|2,0,0]=3 144 B6R0.3 C([C@H](C(=O)O)N)S TS32459 [1,0,0,0,0,0|2,0,0]=3 145 B6R0.3 C([C@H](C(=O)O)O)N TS04068 [1,0,0,0,0,0|2,0,0]=3 146 B6R0.3 C=C(CBr)C(=O)O TS42841 [1,0,0,0,0,0|1,0,2]=4 147 B6R0.3 C=CC(C(=O)O)N TS07917 [1,0,0,0,0,0|1,0,2]=4 148 B6R0.3 C=C[C@@H](C(=O)O)N TS31547 [1,0,0,0,0,0|1,0,2]=4 149 B6R0.3 C=C[C@H](C(=O)O)N TS31536 [1,0,0,0,0,0|1,0,2]=4 150 B6R0.3 CC(=O)N(C)OC TS56410 [1,0,0,0,0,0|3,0,0]=4 151 B6R0.3 CC(C(=O)C)SC TS32356 [1,0,0,0,0,0|2,0,0]=3 152 B6R0.3 CC(C(=O)O)NC TS31640 [1,0,0,0,0,0|1,0,0]=2 153 B6R0.3 CC(C=C)C(=O)O TS03843 [1,0,0,0,0,0|0,0,2]=3 154 B6R0.3 CC(CN)C(=O)O TS04859 [1,0,0,0,0,0|1,0,0]=2 155 B6R0.3 CC(CN)C(=O)O TS31641 [1,0,0,0,0,0|1,0,0]=2 156 B6R0.3 CC(CO)C(=O)C TS03953 [1,0,0,0,0,0|2,0,0]=3 157 B6R0.3 CC(CO)[N+](=O)[O-] TS04065 [1,0,0,0,0,0|2,0,1]=4 158 B6R0.3 CC(CS)C(=O)O TS04823 [1,0,0,0,0,0|1,0,0]=2 159 B6R0.3 CC=C(C)C(=O)C TS31447 [1,0,0,0,0,0|1,0,2]=4 160 B6R0.3 CC=C(C)C(=O)Cl TS04767 [1,0,0,0,0,0|1,0,2]=4 161 B6R0.3 CC=C(C)C(=O)O TS03838 [1,0,0,0,0,0|0,0,2]=3 162 B6R0.3 CC=C(C)C(=O)O TS03840 [1,0,0,0,0,0|0,0,2]=3 163 B6R0.3 CCC(=O)C(=O)C TS03844 [1,0,0,0,0,0|2,0,1]=4 164 B6R0.3 CCC(=O)C(=O)O TS31578 [1,0,0,0,0,0|1,0,1]=3 165 B6R0.3 CCC(=O)C(=O)[O-] TS05001 [1,0,0,0,0,0|1,0,2]=4 166 B6R0.3 CCC(C(=C)C)O TS31517 [1,0,0,0,0,0|3,0,0]=4 167 B6R0.3 CCC(C(=O)Br)Br TS52915 [1,0,0,0,0,0|2,0,0]=3 168 B6R0.3 CCC(C(=O)C)S TS32355 [1,0,0,0,0,0|2,0,0]=3 169 B6R0.3 CCC(C(=O)Cl)Br TS48787 [1,0,0,0,0,0|2,0,0]=3 170 B6R0.3 CCC(C(=O)Cl)Cl TS37465 [1,0,0,0,0,0|2,0,0]=3 171 B6R0.3 CCC(C(=O)N)Cl TS04875 [1,0,0,0,0,0|2,0,0]=3 172 B6R0.3 CCC(C(=O)N)N TS93870 [1,0,0,0,0,0|2,0,0]=3 173 B6R0.3 CCC(C(=O)N)N TS94086 [1,0,0,0,0,0|2,0,0]=3 174 B6R0.3 CCC(C(=O)O)Br TS12329 [1,0,0,0,0,0|1,0,0]=2 175 B6R0.3 CCC(C(=O)O)Cl TS04940 [1,0,0,0,0,0|1,0,0]=2 176 B6R0.3 CCC(C(=O)O)N TS45781 [1,0,0,0,0,0|1,0,0]=2 177 B6R0.3 CCC(C(=O)O)N TS47470 [1,0,0,0,0,0|1,0,0]=2 178 B6R0.3 CCC(C(=O)O)O TS31670 [1,0,0,0,0,0|1,0,0]=2 179 B6R0.3 CCC(C(=O)[O-])O TS05131 [1,0,0,0,0,0|1,0,1]=3 180 B6R0.3 CCC(C)C(=O)C TS31518 [1,0,0,0,0,0|1,0,0]=2 181 B6R0.3 CCC(C)C(=O)Cl TS04836 [1,0,0,0,0,0|1,0,0]=2 182 B6R0.3 CCC(C)C(=O)O TS03945 [1,0,0,0,0,0|0,0,0]=1 183 B6R0.3 CCC(C)C(C)C TS03882 [1,0,0,0,0,0|2,0,1]=4 184 B6R0.3 CCC(C)C(C)O TS03961 [1,0,0,0,0,0|1,0,1]=3 185 B6R0.3 CCC(C)N(C)C TS03924 [1,0,0,0,0,0|3,0,0]=4 186 B6R0.3 CCC([N+](=O)[O-])Cl TS04986 [1,0,0,0,0,0|2,0,1]=4 187 B6R0.3 CCN(C)C(=O)Cl TS56394 [1,0,0,0,0,0|2,0,0]=3 188 B6R0.3 CC[C@@H](C(=O)O)Br TS12334 [1,0,0,0,0,0|1,0,0]=2 189 B6R0.3 CC[C@@H](C(=O)O)N TS46633 [1,0,0,0,0,0|1,0,0]=2 190 B6R0.3 CC[C@@H](C(=O)O)O TS08124 [1,0,0,0,0,0|1,0,0]=2 191 B6R0.3 CC[C@H](C(=O)N)N TS93011 [1,0,0,0,0,0|2,0,0]=3 192 B6R0.3 CC[C@H](C(=O)O)Br TS12332 [1,0,0,0,0,0|1,0,0]=2 193 B6R0.3 CC[C@H](C(=O)O)N TS64880 [1,0,0,0,0,0|1,0,0]=2 194 B6R0.3 C[C@@H](C(=O)O)NC TS31642 [1,0,0,0,0,0|1,0,0]=2 195 B6R0.3 C[C@@H](C(=O)O)NC TS37312 [1,0,0,0,0,0|1,0,0]=2 196 B6R0.3 C[C@@H](C(=O)O)OC TS31663 [1,0,0,0,0,0|1,0,0]=2 197 B6R0.3 C[C@@H](CO)C(=O)O TS04019 [1,0,0,0,0,0|1,0,0]=2 198 B6R0.3 C[C@H](C(=O)N)OC TS31644 [1,0,0,0,0,0|2,0,0]=3 199 B6R0.3 C[C@H](CCl)C(=O)Cl TS06547 [1,0,0,0,0,0|2,0,0]=3 200 B6R0.3 C[C@H](CO)C(=O)O TS31672 [1,0,0,0,0,0|1,0,0]=2 201 B6R0.4 B(CCCC)(Cl)Cl TS06333 [1,0,0,0,0,0|3,0,0]=4 202 B6R0.4 B(CCCC)(O)O TS94589 [1,0,0,0,0,0|1,0,1]=3 203 B6R0.4 C#CCCC(=O)O TS03769 [1,0,0,0,0,0|0,0,2]=3 204 B6R0.4 C(C#CC(=O)O)O TS31490 [1,0,0,0,0,0|1,0,2]=4 205 B6R0.4 C(C(=O)O)NC=O TS31630 [1,0,0,0,0,0|2,0,1]=4 206 B6R0.4 C(C(=O)O)[Se]C#N TS42657 [1,0,0,0,0,0|2,0,1]=4 207 B6R0.4 C(C=CC(=O)O)Br TS42842 [1,0,0,0,0,0|1,0,2]=4 208 B6R0.4 C(C=CC(=O)O)O TS31577 [1,0,0,0,0,0|1,0,2]=4 209 B6R0.4 C(CBr)OC(=O)Cl TS50601 [1,0,0,0,0,0|3,0,0]=4 210 B6R0.4 C(CC(=O)Cl)CBr TS94813 [1,0,0,0,0,0|2,0,0]=3 211 B6R0.4 C(CC(=O)Cl)CCl TS33157 [1,0,0,0,0,0|2,0,0]=3 212 B6R0.4 C(CC(=O)N)CN TS37256 [1,0,0,0,0,0|2,0,0]=3 213 B6R0.4 C(CC(=O)O)C#N TS02729 [1,0,0,0,0,0|1,0,1]=3 214 B6R0.4 C(CC(=O)O)C=O TS31586 [1,0,0,0,0,0|1,0,1]=3 215 B6R0.4 C(CC(=O)O)CBr TS39744 [1,0,0,0,0,0|1,0,0]=2 216 B6R0.4 C(CC(=O)O)CI TS44433 [1,0,0,0,0,0|1,0,0]=2 217 B6R0.4 C(CC(=O)O)CN TS31643 [1,0,0,0,0,0|1,0,0]=2 218 B6R0.4 C(CC(=O)[O-])CO TS01692 [1,0,0,0,0,0|1,0,1]=3 219 B6R0.4 C(CCl)NC(=O)N TS04945 [1,0,0,0,0,0|3,0,0]=4 220 B6R0.4 C(CCl)OC(=O)Cl TS06815 [1,0,0,0,0,0|3,0,0]=4 221 B6R0.4 C(CCl)OC(=O)N TS04987 [1,0,0,0,0,0|3,0,0]=4 222 B6R0.4 C(CO)NC(=O)N TS04021 [1,0,0,0,0,0|3,0,0]=4 223 B6R0.4 C(C[N+](=O)[O-])CO TS04073 [1,0,0,0,0,0|2,0,1]=4 224 B6R0.4 C=CCCC(=O)Cl TS71274 [1,0,0,0,0,0|1,0,2]=4 225 B6R0.4 C=CCCC(=O)O TS31497 [1,0,0,0,0,0|0,0,2]=3 226 B6R0.4 CC(=C)CCCO TS31523 [1,0,0,0,0,0|3,0,0]=4 227 B6R0.4 CC(=O)CCC=C TS31440 [1,0,0,0,0,0|1,0,2]=4 228 B6R0.4 CC(=O)CCCCl TS03260 [1,0,0,0,0,0|2,0,0]=3 229 B6R0.4 CC(=O)CCCO TS39779 [1,0,0,0,0,0|2,0,0]=3 230 B6R0.4 CC(=O)CCSC TS32359 [1,0,0,0,0,0|2,0,0]=3 231 B6R0.4 CC(=O)NCCN TS31596 [1,0,0,0,0,0|3,0,0]=4 232 B6R0.4 CC(=O)NCCO TS03989 [1,0,0,0,0,0|3,0,0]=4 233 B6R0.4 CC(=O)NCCS TS04795 [1,0,0,0,0,0|3,0,0]=4 234 B6R0.4 CC(=O)OCCBr TS55164 [1,0,0,0,0,0|3,0,0]=4 235 B6R0.4 CC(=O)OCCCl TS04941 [1,0,0,0,0,0|3,0,0]=4 236 B6R0.4 CC(=O)OCCO TS31665 [1,0,0,0,0,0|3,0,0]=4 237 B6R0.4 CC(CCCO)O TS04032 [1,0,0,0,0,0|2,0,1]=4 238 B6R0.4 CCC#CC(=O)C TS31369 [1,0,0,0,0,0|1,0,2]=4 239 B6R0.4 CCC#CC(=O)O TS03759 [1,0,0,0,0,0|0,0,2]=3 240 B6R0.4 CCC=CC(=O)C TS31424 [1,0,0,0,0,0|1,0,2]=4 241 B6R0.4 CCC=CC(=O)O TS03448 [1,0,0,0,0,0|0,0,2]=3 242 B6R0.4 CCC=CC(=O)O TS31503 [1,0,0,0,0,0|0,0,2]=3 243 B6R0.4 CCCCC(=C)C TS31452 [1,0,0,0,0,0|2,0,0]=3 244 B6R0.4 CCCCC(=O)Br TS42846 [1,0,0,0,0,0|1,0,0]=2 245 B6R0.4 CCCCC(=O)C TS31529 [1,0,0,0,0,0|1,0,0]=2 246 B6R0.4 CCCCC(=O)Cl TS32451 [1,0,0,0,0,0|1,0,0]=2 247 B6R0.4 CCCCC(=O)N TS31554 [1,0,0,0,0,0|1,0,0]=2 248 B6R0.4 CCCCC(=O)O TS03958 [1,0,0,0,0,0|0,0,0]=1 249 B6R0.4 CCCCC(=O)[O-] TS04789 [1,0,0,0,0,0|0,0,1]=2 250 B6R0.4 CCCCC(=O)[O-] TS30457 [1,0,0,0,0,0|0,0,1]=2 251 B6R0.4 CCCCC(C)Br TS42855 [1,0,0,0,0,0|2,0,1]=4 252 B6R0.4 CCCCC(C)C TS03881 [1,0,0,0,0,0|2,0,1]=4 253 B6R0.4 CCCCC(C)Cl TS04843 [1,0,0,0,0,0|2,0,1]=4 254 B6R0.4 CCCCC(C)I TS44108 [1,0,0,0,0,0|2,0,1]=4 255 B6R0.4 CCCCC(C)N TS31565 [1,0,0,0,0,0|2,0,1]=4 256 B6R0.4 CCCCC(C)O TS31617 [1,0,0,0,0,0|1,0,1]=3 257 B6R0.4 CCCCN(C)C TS03927 [1,0,0,0,0,0|3,0,0]=4 258 B6R0.4 CCCC[C@@H](C)N TS03923 [1,0,0,0,0,0|2,0,1]=4 259 B6R0.4 CCCC[C@@H](C)O TS03965 [1,0,0,0,0,0|1,0,1]=3 260 B6R0.4 CCCC[C@H](C)N TS03919 [1,0,0,0,0,0|2,0,1]=4 261 B6R0.4 CCCC[C@H](C)O TS31613 [1,0,0,0,0,0|1,0,1]=3 262 B6R0.4 CCCC[N+](=O)[O-] TS31647 [1,0,0,0,0,0|1,0,1]=3 263 B6R0.4 CCCC[Si](C)C TS04645 [1,0,0,0,0,0|2,1,0]=4 264 B6R0.4 CCCC[Sn](=O)O TS43570 [1,0,0,0,0,0|1,0,0]=2 265 B6R0.4 CCCNC(=O)N TS31594 [1,0,0,0,0,0|2,0,0]=3 266 B6R0.4 CCCNC(=O)[O-] TS31634 [1,0,0,0,0,0|1,0,1]=3 267 B6R0.4 CCCOC(=O)C TS03949 [1,0,0,0,0,0|2,0,0]=3 268 B6R0.4 CCCOC(=O)Cl TS55808 [1,0,0,0,0,0|2,0,0]=3 269 B6R0.4 CCCON(=O)=O TS04066 [1,0,0,0,0,0|2,0,1]=4 270 B6R0.4 CCCSC(=O)C TS32364 [1,0,0,0,0,0|2,0,0]=3 271 B6R0.4 CCCSC(=O)Cl TS06329 [1,0,0,0,0,0|2,0,0]=3 272 B6R0.4 CCNCC(=C)C TS03829 [1,0,0,0,0,0|3,0,0]=4 273 B6R0.4 CCNCC(=O)O TS01936 [1,0,0,0,0,0|1,0,0]=2 274 B6R0.4 CCOCC(=O)O TS16814 [1,0,0,0,0,0|1,0,0]=2 275 B6R0.4 CCSCC(=O)C TS32360 [1,0,0,0,0,0|2,0,0]=3 276 B6R0.4 CCSCC(=O)O TS04822 [1,0,0,0,0,0|1,0,0]=2 277 B6R0.4 CNCCC(=O)O TS03990 [1,0,0,0,0,0|1,0,0]=2 278 B6R0.4 COCCC(=O)O TS31660 [1,0,0,0,0,0|1,0,0]=2 279 B8R0.2 C([C@@H]([C@H](C(=O)[O-])O)O)O TS58505 [0,1,0,0,0,0|2,0,1]=4 280 B8R0.2 C([C@@H]([C@H](C(=O)[O-])O)O)O TS63519 [0,1,0,0,0,0|2,0,1]=4 281 B8R0.2 CC(C(C(=O)O)Br)OC TS53798 [0,1,0,0,0,0|2,0,0]=3 282 B8R0.2 CC(C(C(=O)O)N)SC TS07582 [0,1,0,0,0,0|2,0,0]=3 283 B8R0.2 CCC(C(C(=O)O)N)O TS05812 [0,1,0,0,0,0|1,0,0]=2 284 B8R0.2 CCC(C)C(=O)C(=O)O TS05535 [0,1,0,0,0,0|1,0,1]=3 285 B8R0.2 CCC(C)C(=O)C(=O)[O-] TS41092 [0,1,0,0,0,0|1,0,2]=4 286 B8R0.2 CCC(C)C(=O)C(=O)[O-] TS56035 [0,1,0,0,0,0|1,0,2]=4 287 B8R0.2 CCC(C)C(C(=O)O)Br TS51945 [0,1,0,0,0,0|1,0,0]=2 288 B8R0.2 CCC(C)C(C(=O)O)N TS05653 [0,1,0,0,0,0|1,0,0]=2 289 B8R0.2 CCC(C)C(C(=O)O)N TS36597 [0,1,0,0,0,0|1,0,0]=2 290 B8R0.2 CCC(C)C(C)C(=O)C TS05380 [0,1,0,0,0,0|1,0,0]=2 291 B8R0.2 CCC(C)C(C)C(C)C TS36367 [0,1,0,0,0,0|2,0,1]=4 292 B8R0.2 CC[C@@H](C)[C@@H](C(=O)O)N TS05657 [0,1,0,0,0,0|1,0,0]=2 293 B8R0.2 CC[C@@H](C)[C@H](C(=O)O)N TS36608 [0,1,0,0,0,0|1,0,0]=2 294 B8R0.2 CC[C@@H]([C@@H](C(=O)O)Br)Br TS68327 [0,1,0,0,0,0|1,0,0]=2 295 B8R0.2 CC[C@@H]([C@@H](C(=O)O)N)O TS05821 [0,1,0,0,0,0|1,0,0]=2 296 B8R0.2 CC[C@H](C)C(=O)C(=O)[O-] TS56033 [0,1,0,0,0,0|1,0,2]=4 297 B8R0.2 CC[C@H](C)[C@@H](C(=O)N)N TS43164 [0,1,0,0,0,0|2,0,0]=3 298 B8R0.2 CC[C@H](C)[C@@H](C(=O)O)Cl TS09971 [0,1,0,0,0,0|1,0,0]=2 299 B8R0.2 CC[C@H](C)[C@@H](C(=O)O)N TS09198 [0,1,0,0,0,0|1,0,0]=2 300 B8R0.2 CC[C@H](C)[C@H](C(=O)O)N TS01766 [0,1,0,0,0,0|1,0,0]=2 301 B8R0.2 CC[C@H]([C@H](C(=O)O)N)O TS05820 [0,1,0,0,0,0|1,0,0]=2 302 B8R0.2 C[C@@H]([C@@H](C(=O)O)N)OC TS22900 [0,1,0,0,0,0|2,0,0]=3 303 B8R0.2 C[C@H]([C@@H](C(=O)O)N)OC TS05815 [0,1,0,0,0,0|2,0,0]=3 304 B8R0.2 C[C@H]([C@H](C(=O)O)N)OC TS05816 [0,1,0,0,0,0|2,0,0]=3 305 B8R0.3 CC(CCCl)C(=O)OC TS09965 [0,1,0,0,0,0|1,0,0]=2 306 B8R0.3 CC(CCN)C(=O)CO TS36604 [0,1,0,0,0,0|1,0,0]=2 307 B8R0.3 CCCC(C(=NO)O)N TS36674 [0,1,0,0,0,0|1,0,1]=3 308 B8R0.3 CCCC(C(=O)OC)Br TS93475 [0,1,0,0,0,0|1,0,0]=2 309 B8R0.3 CCCC(C)C(=O)OC TS05547 [0,1,0,0,0,0|0,0,0]=1 310 B8R0.3 CCCC(C)C(C#C)O TS05188 [0,1,0,0,0,0|1,0,1]=3 311 B8R0.3 CCCC(C)C(C)CC TS05420 [0,1,0,0,0,0|2,0,1]=4 312 B8R0.3 CCCC(C)C(CC)O TS36549 [0,1,0,0,0,0|1,0,1]=3 313 B8R0.3 CCC[C@@H](C(=O)OC)N TS43284 [0,1,0,0,0,0|1,0,0]=2 314 B8R0.3 COC(=O)C(CCBr)Br TS68328 [0,1,0,0,0,0|2,0,0]=3 315 B8R0.3 COC(=O)[C@H](CC#C)N TS11767 [0,1,0,0,0,0|1,0,2]=4 316 B8R0.3 COCC(C(=O)OC)Br TS53797 [0,1,0,0,0,0|2,0,0]=3 317 B8R0.3 C[C@@H](C(=O)OC)N=C=O TS05436 [0,1,0,0,0,0|2,0,1]=4 318 B8R0.3 C[C@H](C[Zn]Br)C(=O)OC TS62341 [0,1,0,0,0,0|2,0,0]=3 319 B8R0.8 C(CC(C(=O)O)N)CN TS12622 [0,1,0,0,0,0|1,0,0]=2 320 B8R0.8 C(CC(C(=O)O)N)CN TS21454 [0,1,0,0,0,0|1,0,0]=2 321 B8R0.8 C(CC(C(=O)O)N)CN TS38757 [0,1,0,0,0,0|1,0,0]=2 322 B8R0.8 C(CON)C(C(=O)O)N TS39138 [0,1,0,0,0,0|2,0,0]=3 323 B8R0.8 C(CON)[C@@H](C(=O)O)N TS36804 [0,1,0,0,0,0|2,0,0]=3 324 B8R0.8 C(CON)[C@H](C(=O)O)N TS36805 [0,1,0,0,0,0|2,0,0]=3 325 B8R0.8 C(C[C@@H](C(=O)O)N)CN TS07674 [0,1,0,0,0,0|1,0,0]=2 326 B8R0.8 C(C[C@@H](C(=O)O)N)CN TS36671 [0,1,0,0,0,0|1,0,0]=2 327 B8R0.8 C(C[C@@H](C(=O)O)N)CN TS51453 [0,1,0,0,0,0|1,0,0]=2 328 B8R0.8 C(C[C@@H](C(=O)O)N)CN TS74512 [0,1,0,0,0,0|1,0,0]=2 329 B8R0.8 C(C[C@H](C(=O)O)N)CN TS12623 [0,1,0,0,0,0|1,0,0]=2 330 B8R0.8 CC(CCC#N)C(=O)C TS36070 [0,1,0,0,0,0|1,0,1]=3 331 B8R0.8 CCCC=C(C)C(=O)O TS36301 [0,1,0,0,0,0|0,0,1]=2 332 B8R0.8 CCCCC(=C(C)C)C TS05209 [0,1,0,0,0,0|2,0,1]=4 333 B8R0.8 CCCCC(=O)C(=O)C TS05337 [0,1,0,0,0,0|2,0,1]=4 334 B8R0.8 CCCCC(=O)C(=O)[O-] TS41093 [0,1,0,0,0,0|1,0,2]=4 335 B8R0.8 CCCCC(C(=C)C)O TS36338 [0,1,0,0,0,0|3,0,0]=4 336 B8R0.8 CCCCC(C(=O)Br)Br TS68068 [0,1,0,0,0,0|2,0,0]=3 337 B8R0.8 CCCCC(C(=O)Cl)Br TS21557 [0,1,0,0,0,0|2,0,0]=3 338 B8R0.8 CCCCC(C(=O)N)N TS43162 [0,1,0,0,0,0|2,0,0]=3 339 B8R0.8 CCCCC(C(=O)O)Br TS51947 [0,1,0,0,0,0|1,0,0]=2 340 B8R0.8 CCCCC(C(=O)O)N TS05663 [0,1,0,0,0,0|1,0,0]=2 341 B8R0.8 CCCCC(C(=O)O)O TS05717 [0,1,0,0,0,0|1,0,0]=2 342 B8R0.8 CCCCC(C)C(=O)C TS05385 [0,1,0,0,0,0|1,0,0]=2 343 B8R0.8 CCCCC(C)C(=O)Cl TS07516 [0,1,0,0,0,0|1,0,0]=2 344 B8R0.8 CCCCC(C)C(=O)O TS05567 [0,1,0,0,0,0|0,0,0]=1 345 B8R0.8 CCCCC(C)C(C)C TS05429 [0,1,0,0,0,0|2,0,1]=4 346 B8R0.8 CCCCC(C)C(C)O TS05586 [0,1,0,0,0,0|1,0,1]=3 347 B8R0.8 CCCC[C@@H](C(=O)N)N TS43160 [0,1,0,0,0,0|2,0,0]=3 348 B8R0.8 CCCC[C@@H](C(=O)O)N TS36593 [0,1,0,0,0,0|1,0,0]=2 349 B8R0.8 CCCC[C@H](C(=O)O)N TS05658 [0,1,0,0,0,0|1,0,0]=2 350 B8R0.8 CCCOC(=O)C(=O)C TS40210 [0,1,0,0,0,0|2,0,1]=4 351 B8R0.8 CCSC[C@@H](C(=O)O)N TS07588 [0,1,0,0,0,0|1,0,0]=2 352 B8R0.8 CSCCC(=O)C(=O)[O-] TS12781 [0,1,0,0,0,0|1,0,2]=4 353 B8R0.8 CSCCC(C(=O)O)N TS37819 [0,1,0,0,0,0|1,0,0]=2 354 B8R0.8 CSCCC(C(=O)O)N TS61974 [0,1,0,0,0,0|1,0,0]=2 355 B8R0.8 CSCCC(C(=O)O)O TS65052 [0,1,0,0,0,0|1,0,0]=2 356 B8R0.8 CSCCC(C(=O)[O-])O TS78392 [0,1,0,0,0,0|1,0,1]=3 357 B8R0.8 CSCC[C@@H](C(=O)N)N TS07498 [0,1,0,0,0,0|2,0,0]=3 358 B8R0.8 CSCC[C@@H](C(=O)N)N TS15401 [0,1,0,0,0,0|2,0,0]=3 359 B8R0.8 CSCC[C@@H](C(=O)O)N TS07583 [0,1,0,0,0,0|1,0,0]=2 360 B8R0.8 CSCC[C@@H](C(=O)O)N TS09902 [0,1,0,0,0,0|1,0,0]=2 361 B8R0.8 CSCC[C@@H](C(=O)O)N TS35372 [0,1,0,0,0,0|1,0,0]=2 362 B8R0.8 CSCC[C@@H](C(=O)O)N TS93972 [0,1,0,0,0,0|1,0,0]=2 363 B8R0.8 CSCC[C@H](C(=O)[O-])N TS12996 [0,1,0,0,0,0|1,0,1]=3 364 B8R0.8 C[Se]CCC(C(=O)O)N TS53596 [0,1,0,0,0,0|1,0,0]=2 365 B8R0.8 C[Se]CCC(C(=O)O)N TS93321 [0,1,0,0,0,0|1,0,0]=2 366 B8R0.8 C[Se]CC[C@@H](C(=O)O)N TS64910 [0,1,0,0,0,0|1,0,0]=2 367 B8R0.12 CC(C)(CC=C)C(=O)O TS47119 [0,1,0,0,0,0|0,0,2]=3 368 B8R0.12 CC(C)(CCN)C(=O)O TS08864 [0,1,0,0,0,0|1,0,0]=2 369 B8R0.12 CCCC(C)(C(=O)O)N TS36607 [0,1,0,0,0,0|0,0,0]=1 370 B8R0.12 CCCC(C)(C(C)C)O TS36554 [0,1,0,0,0,0|2,0,1]=4 371 B8R0.12 CCCC(C)(C)C(=O)Cl TS07514 [0,1,0,0,0,0|1,0,0]=2 372 B8R0.12 CCCC(C)(C)C(C)C TS05412 [0,1,0,0,0,0|2,0,1]=4 373 B8R0.12 CCCC(C)(C)C(C)O TS36546 [0,1,0,0,0,0|1,0,1]=3 374 B8R0.12 CCC[C@](C)(C(=O)O)N TS05655 [0,1,0,0,0,0|0,0,0]=1 375 B8R0.12 COCC(C(=O)O)(F)F TS92673 [0,1,0,0,0,0|2,0,0]=3 376 B8R0.12 C[C@@](CC=C)(C(=O)O)N TS36398 [0,1,0,0,0,0|0,0,2]=3 377 B8R0.12 C[C@](CC=C)(C(=O)O)N TS05452 [0,1,0,0,0,0|0,0,2]=3 378 B8R0.14 CCCC(C)C(C)(C)C TS05425 [0,1,0,0,0,0|2,0,1]=4 379 B8R0.14 CCCC(C)C(C)(C)O TS36543 [0,1,0,0,0,0|1,0,1]=3 380 B8R0.14 CCCC(N)P(=O)(O)O TS10282 [0,1,0,0,0,0|2,0,0]=3 381 B8R0.15 CCC(C(=O)O)NC=O TS05645 [0,1,0,0,0,0|2,0,1]=4 382 B8R0.15 CCC[C@@H](C(=O)O)NC TS36587 [0,1,0,0,0,0|0,0,0]=1 383 B8R0.15 CCC[C@@H](CO)C(=O)O TS36660 [0,1,0,0,0,0|0,0,0]=1 384 B8R0.23 C(C(C(=O)O)Br)C(=O)O TS53789 [0,1,0,0,0,0|2,0,1]=4 385 B8R0.23 C(C(C(=O)O)Cl)C(=O)O TS10241 [0,1,0,0,0,0|2,0,1]=4 386 B8R0.23 C(C(C(=O)O)N)C(=O)N TS36641 [0,1,0,0,0,0|2,0,1]=4 387 B8R0.23 C(C(C(=O)O)N)C(=O)N TS40817 [0,1,0,0,0,0|2,0,1]=4 388 B8R0.23 C(C(C(=O)O)O)C(=O)O TS05865 [0,1,0,0,0,0|2,0,1]=4 389 B8R0.23 C(C(C(=O)O)O)C(=O)O TS23073 [0,1,0,0,0,0|2,0,1]=4 390 B8R0.23 C(C(C(=O)O)S)C(=O)O TS09847 [0,1,0,0,0,0|2,0,1]=4 391 B8R0.23 C([C@@H](C(=O)O)Br)C(=O)O TS53790 [0,1,0,0,0,0|2,0,1]=4 392 B8R0.23 C([C@@H](C(=O)O)Cl)C(=O)O TS10240 [0,1,0,0,0,0|2,0,1]=4 393 B8R0.23 C([C@@H](C(=O)O)N)C(=O)O TS05808 [0,1,0,0,0,0|2,0,1]=4 394 B8R0.23 C([C@@H](C(=O)O)N)C(=O)O TS77146 [0,1,0,0,0,0|2,0,1]=4 395 B8R0.23 C([C@@H](C(=O)O)N)S(=O)O TS41261 [0,1,0,0,0,0|3,0,0]=4 396 B8R0.23 C([C@@H](C(=O)O)O)C(=O)O TS05866 [0,1,0,0,0,0|2,0,1]=4 397 B8R0.23 C([C@H](C(=O)O)Cl)C(=O)O TS10242 [0,1,0,0,0,0|2,0,1]=4 398 B8R0.23 C([C@H](C(=O)O)N)C(=O)O TS93443 [0,1,0,0,0,0|2,0,1]=4 399 B8R0.23 C([C@H](C(=O)O)O)C(=O)O TS01888 [0,1,0,0,0,0|2,0,1]=4 400 B8R0.23 CC(C(=O)C)NC(=O)C TS36395 [0,1,0,0,0,0|2,0,1]=4 401 B8R0.23 CC(C(=O)C)OC(=O)C TS05530 [0,1,0,0,0,0|2,0,1]=4 402 B8R0.23 CC(C(=O)O)NC(=O)N TS36648 [0,1,0,0,0,0|2,0,1]=4 403 B8R0.23 CC(C)C=C(C)C(=O)O TS36308 [0,1,0,0,0,0|0,0,2]=3 404 B8R0.23 CC(C)CC(=O)C(=O)C TS36294 [0,1,0,0,0,0|2,0,1]=4 405 B8R0.23 CC(C)CC(=O)C(=O)O TS05517 [0,1,0,0,0,0|1,0,1]=3 406 B8R0.23 CC(C)CC(=O)C(=O)[O-] TS41088 [0,1,0,0,0,0|1,0,2]=4 407 B8R0.23 CC(C)CC(=O)C(=O)[O-] TS56034 [0,1,0,0,0,0|1,0,2]=4 408 B8R0.23 CC(C)CC(C(=O)N)N TS43163 [0,1,0,0,0,0|2,0,0]=3 409 B8R0.23 CC(C)CC(C(=O)O)Br TS51948 [0,1,0,0,0,0|1,0,0]=2 410 B8R0.23 CC(C)CC(C(=O)O)N TS36599 [0,1,0,0,0,0|1,0,0]=2 411 B8R0.23 CC(C)CC(C(=O)O)N TS36676 [0,1,0,0,0,0|1,0,0]=2 412 B8R0.23 CC(C)CC(C(=O)O)O TS05722 [0,1,0,0,0,0|1,0,0]=2 413 B8R0.23 CC(C)CC(C)C(=O)O TS36502 [0,1,0,0,0,0|0,0,0]=1 414 B8R0.23 CC(C)CC(C)C(C)C TS36369 [0,1,0,0,0,0|2,0,1]=4 415 B8R0.23 CC(C)C[C@@H](C(=O)N)N TS36522 [0,1,0,0,0,0|2,0,0]=3 416 B8R0.23 CC(C)C[C@@H](C(=O)N)N TS43161 [0,1,0,0,0,0|2,0,0]=3 417 B8R0.23 CC(C)C[C@@H](C(=O)O)Br TS17994 [0,1,0,0,0,0|1,0,0]=2 418 B8R0.23 CC(C)C[C@@H](C(=O)O)Cl TS09969 [0,1,0,0,0,0|1,0,0]=2 419 B8R0.23 CC(C)C[C@@H](C(=O)O)N TS01527 [0,1,0,0,0,0|1,0,0]=2 420 B8R0.23 CC(C)C[C@@H](C(=O)O)N TS18946 [0,1,0,0,0,0|1,0,0]=2 421 B8R0.23 CC(C)C[C@@H](C(=O)O)N TS36675 [0,1,0,0,0,0|1,0,0]=2 422 B8R0.23 CC(C)C[C@@H](C(=O)O)N TS93953 [0,1,0,0,0,0|1,0,0]=2 423 B8R0.23 CC(C)C[C@@H](C(=O)O)O TS05731 [0,1,0,0,0,0|1,0,0]=2 424 B8R0.23 CC(C)C[C@@H](C(=O)O)O TS94480 [0,1,0,0,0,0|1,0,0]=2 425 B8R0.23 CC(C)C[C@H](C(=O)N)N TS43166 [0,1,0,0,0,0|2,0,0]=3 426 B8R0.23 CC(C)C[C@H](C(=O)O)N TS59534 [0,1,0,0,0,0|1,0,0]=2 427 B8R0.23 CC(CC(=O)C)C(=O)O TS05533 [0,1,0,0,0,0|0,0,1]=2 428 B8R0.23 CC(CC(=O)O)C(=O)C TS05531 [0,1,0,0,0,0|2,0,1]=4 429 B8R0.23 CC(CC(=O)O)C(=O)O TS00108 [0,1,0,0,0,0|1,0,1]=3 430 B8R0.23 CC(CN(C)C)C(=O)C TS05484 [0,1,0,0,0,0|2,0,0]=3 431 B8R0.23 CN(C)C[C@@H](C(=O)O)N TS36673 [0,1,0,0,0,0|2,0,0]=3 432 B8R0.23 CN(C)C[C@H](C(=O)O)N TS36670 [0,1,0,0,0,0|2,0,0]=3 433 B8R0.23 CS(=O)C[C@@H](C(=O)O)N TS10058 [0,1,0,0,0,0|2,0,0]=3 434 B8R0.23 C[C@@H](C(=O)Cl)OC(=O)C TS09958 [0,1,0,0,0,0|2,0,1]=4 435 B8R0.23 C[C@@H](C(=O)N)NC(=O)C TS36479 [0,1,0,0,0,0|2,0,1]=4 436 B8R0.23 C[C@@H](C(=O)O)OC(=O)C TS05702 [0,1,0,0,0,0|1,0,1]=3 437 B8R0.23 C[C@@H](CC(=O)O)C(=O)O TS05707 [0,1,0,0,0,0|1,0,1]=3 438 B8R0.23 C[C@H](CC(=O)O)C(=O)O TS05708 [0,1,0,0,0,0|1,0,1]=3 439 B8R1.5 C1CC(C(=O)NC1)N TS39701 [0,0,0,1,0,0|2,0,0]=3 440 B8R1.5 C1CC(C(=O)NC1)O TS02789 [0,0,0,1,0,0|2,0,0]=3 441 B8R1.5 C1CCC(=O)C(=O)C1 TS46777 [0,0,0,1,0,0|2,0,1]=4 442 B8R1.5 C1CCC(=O)C(C1)Br TS55160 [0,0,0,1,0,0|2,0,0]=3 443 B8R1.5 C1CCC(=O)C(C1)Cl TS36731 [0,0,0,1,0,0|2,0,0]=3 444 B8R1.5 C1CCC(=O)C(C1)O TS32072 [0,0,0,1,0,0|2,0,0]=3 445 B8R1.5 C1CCC(C(C1)O)Cl TS05949 [0,0,0,1,0,0|2,0,1]=4 446 B8R1.5 C1CCC(C(C1)O)O TS32216 [0,0,0,1,0,0|2,0,1]=4 447 B8R1.5 C1CCN(C(=O)C1)N TS32084 [0,0,0,1,0,0|3,0,0]=4 448 B8R1.5 C1CC[C@@H]([C@@H](C1)O)O TS32224 [0,0,0,1,0,0|2,0,1]=4 449 B8R1.5 C1CC[C@@H]([C@H](C1)N)O TS10097 [0,0,0,1,0,0|2,0,1]=4 450 B8R1.5 C1CC[C@@H]([C@H](C1)N)O TS32157 [0,0,0,1,0,0|2,0,1]=4 451 B8R1.5 C1CC[C@H]([C@@H](C1)N)O TS22861 [0,0,0,1,0,0|2,0,1]=4 452 B8R1.5 C1CC[C@H]([C@@H](C1)N)O TS41076 [0,0,0,1,0,0|2,0,1]=4 453 B8R1.5 C1CC[C@H]([C@@H](C1)N)O TS46605 [0,0,0,1,0,0|2,0,1]=4 454 B8R1.5 C1CC[C@H]([C@@H](C1)N)O TS94619 [0,0,0,1,0,0|2,0,1]=4 455 B8R1.5 C1CC[C@H]([C@@H](C1)O)O TS32205 [0,0,0,1,0,0|2,0,1]=4 456 B8R1.5 C1CC[C@H]([C@H](C1)N)O TS29487 [0,0,0,1,0,0|2,0,1]=4 457 B8R1.5 C1CNCC(C1=O)Br TS60337 [0,0,0,1,0,0|3,0,0]=4 458 B8R1.5 C1CNCC(C1=O)F TS88150 [0,0,0,1,0,0|3,0,0]=4 459 B8R1.5 C1COCC(C1=O)Br TS87523 [0,0,0,1,0,0|3,0,0]=4 460 B8R1.5 C1COCC(C1=O)F TS90072 [0,0,0,1,0,0|3,0,0]=4 461 B8R1.5 C1C[C@@H](C(=O)NC1)N TS46661 [0,0,0,1,0,0|2,0,0]=3 462 B8R1.5 C1C[C@H](C(=O)NC1)N TS32081 [0,0,0,1,0,0|2,0,0]=3 463 B8R1.5 CC1=C(CCCC1)C TS31858 [0,0,0,1,0,0|2,0,1]=4 464 B8R1.5 CC1=CCCCC1=O TS31839 [0,0,0,1,0,0|1,0,2]=4 465 B8R1.5 CC1=NCCCN1C TS04326 [0,0,0,1,0,0|3,0,0]=4 466 B8R1.5 CC1CCCC=C1C TS31849 [0,0,0,1,0,0|2,0,0]=3 467 B8R1.5 CC1CCCCC1=C TS31851 [0,0,0,1,0,0|2,0,0]=3 468 B8R1.5 CC1CCCCC1=O TS01136 [0,0,0,1,0,0|1,0,0]=2 469 B8R1.5 CC1CCCCC1C TS31973 [0,0,0,1,0,0|2,0,1]=4 470 B8R1.5 CC1CCCCC1N TS32030 [0,0,0,1,0,0|2,0,1]=4 471 B8R1.5 CC1CCCCC1O TS32109 [0,0,0,1,0,0|1,0,1]=3 472 B8R1.5 CC1CCCNC1C TS22984 [0,0,0,1,0,0|2,0,1]=4 473 B8R1.5 CC1CCNCC1=O TS92225 [0,0,0,1,0,0|2,0,0]=3 474 B8R1.5 CC1CCNCC1O TS92278 [0,0,0,1,0,0|2,0,1]=4 475 B8R1.5 CC1CNCCC1=O TS02832 [0,0,0,1,0,0|2,0,0]=3 476 B8R1.5 CC1CNCCC1=O TS70671 [0,0,0,1,0,0|2,0,0]=3 477 B8R1.5 CC1CNCCC1O TS03118 [0,0,0,1,0,0|2,0,1]=4 478 B8R1.5 CC1COCCC1=O TS89718 [0,0,0,1,0,0|2,0,0]=3 479 B8R1.5 CN1CCCCC1=O TS04393 [0,0,0,1,0,0|2,0,0]=3 480 B8R1.5 CN1CCNCC1=O TS89214 [0,0,0,1,0,0|3,0,0]=4 481 B8R1.5 C[C@@H]1CCCC[C@@H]1C TS31965 [0,0,0,1,0,0|2,0,1]=4 482 B8R1.5 C[C@@H]1CCCC[C@H]1N TS04400 [0,0,0,1,0,0|2,0,1]=4 483 B8R1.5 C[C@@H]1CCCC[C@H]1O TS32106 [0,0,0,1,0,0|1,0,1]=3 484 B8R1.5 C[C@@H]1CCNC[C@@H]1O TS92055 [0,0,0,1,0,0|2,0,1]=4 485 B8R1.5 C[C@@H]1CCNC[C@H]1O TS85847 [0,0,0,1,0,0|2,0,1]=4 486 B8R1.5 C[C@@H]1CCNC[C@H]1O TS92197 [0,0,0,1,0,0|2,0,1]=4 487 B8R1.5 C[C@H]1CCCC[C@H]1O TS32115 [0,0,0,1,0,0|1,0,1]=3 488 B8R1.5 C[C@H]1CCNC[C@H]1O TS92848 [0,0,0,1,0,0|2,0,1]=4 489 B8R1.7 B(C1CCCC1)(O)O TS55826 [0,0,0,1,0,0|1,0,1]=3 490 B8R1.7 C1C(NCS1)C(=O)O TS05827 [0,0,0,1,0,0|2,0,0]=3 491 B8R1.7 C1C=CC(N1)C(=O)O TS39629 [0,0,0,1,0,0|1,0,2]=4 492 B8R1.7 C1C=CC(O1)C(=O)O TS32038 [0,0,0,1,0,0|1,0,2]=4 493 B8R1.7 C1C=CCC1C(=O)O TS16735 [0,0,0,1,0,0|0,0,2]=3 494 B8R1.7 C1CC(NC1)C(=O)N TS39860 [0,0,0,1,0,0|2,0,0]=3 495 B8R1.7 C1CC(NC1)C(=O)O TS04527 [0,0,0,1,0,0|1,0,0]=2 496 B8R1.7 C1CC(OC1)C(=O)O TS65650 [0,0,0,1,0,0|1,0,0]=2 497 B8R1.7 C1CC=C(C1)C(=O)O TS60207 [0,0,0,1,0,0|0,0,2]=3 498 B8R1.7 C1CCC(C1)C(=O)Cl TS36732 [0,0,0,1,0,0|1,0,0]=2 499 B8R1.7 C1CCC(C1)C(=O)N TS04395 [0,0,0,1,0,0|1,0,0]=2 500 B8R1.7 C1CCC(C1)C(=O)O TS55824 [0,0,0,1,0,0|0,0,0]=1 501 B8R1.7 C1CCN(C1)C(=N)N TS17769 [0,0,0,1,0,0|3,0,0]=4 502 B8R1.7 C1CCN(C1)C(=N)N TS26633 [0,0,0,1,0,0|3,0,0]=4 503 B8R1.7 C1CCN(C1)C(=O)Cl TS08208 [0,0,0,1,0,0|2,0,0]=3 504 B8R1.7 C1CCN(C1)C(=S)N TS05578 [0,0,0,1,0,0|2,1,0]=4 505 B8R1.7 C1CCN(C1)C(=S)S TS42816 [0,0,0,1,0,0|1,2,0]=4 506 B8R1.7 C1CNCC1C(=O)N TS32074 [0,0,0,1,0,0|2,0,0]=3 507 B8R1.7 C1CNCC1C(=O)N TS85947 [0,0,0,1,0,0|2,0,0]=3 508 B8R1.7 C1CNCC1C(=O)O TS22734 [0,0,0,1,0,0|1,0,0]=2 509 B8R1.7 C1CNC[C@@H]1C(=O)N TS86748 [0,0,0,1,0,0|2,0,0]=3 510 B8R1.7 C1CNC[C@@H]1C(=O)O TS04526 [0,0,0,1,0,0|1,0,0]=2 511 B8R1.7 C1CNC[C@H]1C(=O)N TS87104 [0,0,0,1,0,0|2,0,0]=3 512 B8R1.7 C1CNC[C@H]1C(=O)N TS90204 [0,0,0,1,0,0|2,0,0]=3 513 B8R1.7 C1CNC[C@H]1C(=O)O TS85658 [0,0,0,1,0,0|1,0,0]=2 514 B8R1.7 C1COC=C1C(=O)O TS32035 [0,0,0,1,0,0|1,0,2]=4 515 B8R1.7 C1COCC1C(=O)N TS88172 [0,0,0,1,0,0|2,0,0]=3 516 B8R1.7 C1COCC1C(=O)O TS59430 [0,0,0,1,0,0|1,0,0]=2 517 B8R1.7 C1COC[C@@H]1C(=O)O TS08087 [0,0,0,1,0,0|1,0,0]=2 518 B8R1.7 C1COC[C@H]1C(=O)O TS32191 [0,0,0,1,0,0|1,0,0]=2 519 B8R1.7 C1CSC(N1)C(=O)O TS05828 [0,0,0,1,0,0|2,0,0]=3 520 B8R1.7 C1C[C@@H](NC1)C(=O)N TS09976 [0,0,0,1,0,0|2,0,0]=3 521 B8R1.7 C1C[C@@H](NC1)C(=O)N TS39557 [0,0,0,1,0,0|2,0,0]=3 522 B8R1.7 C1C[C@@H](NC1)C(=O)O TS39558 [0,0,0,1,0,0|1,0,0]=2 523 B8R1.7 C1C[C@@H](NC1)C(=O)O TS93713 [0,0,0,1,0,0|1,0,0]=2 524 B8R1.7 C1C[C@@H](OC1)C(=O)O TS46582 [0,0,0,1,0,0|1,0,0]=2 525 B8R1.7 C1C[C@H](NC1)C(=O)N TS01534 [0,0,0,1,0,0|2,0,0]=3 526 B8R1.7 C1C[C@H](NC1)C(=O)N TS64920 [0,0,0,1,0,0|2,0,0]=3 527 B8R1.7 C1C[C@H](NC1)C(=O)O TS07866 [0,0,0,1,0,0|1,0,0]=2 528 B8R1.7 C1C[C@H](OC1)C(=O)O TS08647 [0,0,0,1,0,0|1,0,0]=2 529 B8R1.7 C1[C@@H](NCS1)C(=O)O TS05829 [0,0,0,1,0,0|2,0,0]=3 530 B8R1.7 CC(=O)C1=CCCC1 TS31835 [0,0,0,1,0,0|1,0,2]=4 531 B8R1.7 CC(=O)C1CCCC1 TS46943 [0,0,0,1,0,0|1,0,0]=2 532 B8R1.7 CC(=O)C1CCCC1 TS52586 [0,0,0,1,0,0|1,0,0]=2 533 B8R1.7 CC(=O)N1CCCC1 TS32010 [0,0,0,1,0,0|2,0,0]=3 534 B8R1.7 CC(C)C1CCCC1 TS04356 [0,0,0,1,0,0|2,0,1]=4 535 B8R1.7 CC(C)C1CCCC1 TS30326 [0,0,0,1,0,0|2,0,1]=4 536 B8R1.7 CC(C)C1CCCC1 TS63820 [0,0,0,1,0,0|2,0,1]=4 537 B8R1.7 CC(C)C1CCCC1 TS67054 [0,0,0,1,0,0|2,0,1]=4 538 B8R1.7 CC(C)C1CCCC1 TS72215 [0,0,0,1,0,0|2,0,1]=4 539 B8R1.7 CC(C)C1CCCC1 TS73878 [0,0,0,1,0,0|2,0,1]=4 540 B8R1.7 CC(C)C1CCCC1 TS74314 [0,0,0,1,0,0|2,0,1]=4 541 B8R1.7 CC(C)C1CCCC1 TS82611 [0,0,0,1,0,0|2,0,1]=4 542 B8R1.7 CC(C)C1CCCC1 TS82651 [0,0,0,1,0,0|2,0,1]=4 543 B8R1.7 CC(C1CCCC1)O TS04475 [0,0,0,1,0,0|1,0,1]=3 544 B8R1.18 CC1C(=NC(O1)C)C TS32019 [0,0,0,1,0,0|3,0,0]=4 545 B8R1.18 CC1C(=O)C=C(O1)C TS31920 [0,0,0,1,0,0|2,0,1]=4 546 B8R1.18 CC1CC(=C)C(=O)O1 TS31903 [0,0,0,1,0,0|0,0,2]=3 547 B8R1.18 CC1CC(=O)N(N1)C TS32083 [0,0,0,1,0,0|3,0,0]=4 548 B8R1.18 CC1CC(=O)OC1=O TS32036 [0,0,0,1,0,0|1,0,1]=3 549 B8R1.18 CC1CC(C(=O)O1)Br TS47655 [0,0,0,1,0,0|1,0,0]=2 550 B8R1.18 CN1CC(CC1=O)N TS88582 [0,0,0,1,0,0|3,0,0]=4 551 B8R1.18 C[C@@H]1C[C@H]([C@H](C1)C)C TS31966 [0,0,0,1,0,0|2,0,1]=4 552 B8R1.18 C[C@H]1C(=O)OC(=O)N1 TS04514 [0,0,0,1,0,0|2,0,1]=4 553 B8R1.18 C[C@H]1C[C@@H]([C@H](C1)C)C TS04355 [0,0,0,1,0,0|2,0,1]=4 554 B8R1.19 CC1CCCC1(C)O TS32102 [0,0,0,1,0,0|1,0,1]=3 555 B8R1.19 CC1CCOS1(=O)=O TS37000 [0,0,0,1,0,0|2,0,1]=4 556 B8R1.23 C1C(CC1=O)C(=O)O TS31990 [0,0,0,1,0,0|1,0,1]=3 557 B8R1.23 C1C(CC1=O)C(=O)O TS70699 [0,0,0,1,0,0|1,0,1]=3 558 B8R1.23 C1C(CC1Cl)C(=O)O TS05939 [0,0,0,1,0,0|1,0,0]=2 559 B8R1.23 C1C(CC1F)C(=O)O TS88107 [0,0,0,1,0,0|1,0,0]=2 560 B8R1.23 C1C(CC1O)C(=O)O TS89594 [0,0,0,1,0,0|1,0,0]=2 561 B8R1.23 C1C(NC1=O)C(=O)O TS04513 [0,0,0,1,0,0|2,0,1]=4 562 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)N TS01385 [0,0,0,1,0,0|1,0,0]=2 563 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)N TS89298 [0,0,0,1,0,0|1,0,0]=2 564 B8R1.23 C1[C@@H](C[C@@H]1C(=O)O)O TS91710 [0,0,0,1,0,0|1,0,0]=2 565 B8R1.23 C1[C@@H](C[C@H]1C(=O)O)N TS59457 [0,0,0,1,0,0|1,0,0]=2 566 B8R1.23 C1[C@@H](C[C@H]1C(=O)O)N TS90983 [0,0,0,1,0,0|1,0,0]=2 567 B8R1.23 C1[C@@H](NC1=O)C(=O)O TS89740 [0,0,0,1,0,0|2,0,1]=4 568 B8R1.23 C1[C@H](NC1=O)C(=O)O TS32146 [0,0,0,1,0,0|2,0,1]=4 569 B8R1.23 C=C1CC(C1)C(=O)O TS60352 [0,0,0,1,0,0|0,0,2]=3 570 B8R1.23 C=C1CC(C1)C(=O)O TS89475 [0,0,0,1,0,0|0,0,2]=3 571 B8R1.23 CC(=O)N1CC(C1)N TS91765 [0,0,0,1,0,0|3,0,0]=4 572 B8R1.23 CC(=O)N1CC(C1)O TS85600 [0,0,0,1,0,0|3,0,0]=4 573 B8R1.23 CC1CC(C1)C(=O)O TS88279 [0,0,0,1,0,0|0,0,0]=1 574 B8R1.23 CN1CC(C1)C(=O)O TS89334 [0,0,0,1,0,0|1,0,0]=2 575 B8R1.23 C[C@H]1C[C@@H](C1)C(=O)O TS89006 [0,0,0,1,0,0|0,0,0]=1 576 B8R1.23 C[C@H]1C[C@H](C1)C(=O)O TS89005 [0,0,0,1,0,0|0,0,0]=1 577 B8R1.37 CCCC(C)C1CC1 TS04363 [0,0,0,1,0,0|2,0,1]=4 578 B8R1.54 C1CC1C(C(=O)O)N TS04522 [0,0,0,1,0,0|1,0,0]=2 579 B8R1.54 C1CC1[C@@H](C(=O)O)N TS01520 [0,0,0,1,0,0|1,0,0]=2 580 B8R1.54 C1CC1[C@H](C(=O)O)N TS04532 [0,0,0,1,0,0|1,0,0]=2 581 B8R1.54 CC(C)C(C)C1CC1 TS31975 [0,0,0,1,0,0|2,0,1]=4 582 B8R1.78 C1C(CN1)(C(=O)O)F TS92466 [0,0,0,1,0,0|2,0,0]=3 583 B8R1.78 C1C(CN1)(C(=O)O)N TS86770 [0,0,0,1,0,0|2,0,0]=3 584 B8R1.78 C1C(CO1)(C(=O)O)N TS88650 [0,0,0,1,0,0|2,0,0]=3 585 B8R1.78 C1C(CS1)(C(=O)O)N TS87825 [0,0,0,1,0,0|2,0,0]=3 586 B8R1.78 C1CC(C1)(C(=O)O)N TS91061 [0,0,0,1,0,0|1,0,0]=2 587 B8R1.78 C1CC(C1)(C(=O)O)N TS93561 [0,0,0,1,0,0|1,0,0]=2 588 B8R1.78 C1CC(C1)(C(=O)O)N TS93562 [0,0,0,1,0,0|1,0,0]=2 589 B8R1.78 CC(=O)C1(COC1)C TS87928 [0,0,0,1,0,0|2,0,0]=3 590 B8R1.78 CC1(CCC1)C(=O)O TS85793 [0,0,0,1,0,0|0,0,0]=1 591 B8R1.78 CC1(COC1)C(=O)O TS32182 [0,0,0,1,0,0|1,0,0]=2 592 B8R0.5 C#CC[C@@H](CC(=O)O)N TS11763 [0,0,0,0,0,1|1,0,2]=4 593 B8R0.5 C=CC[C@@H](CC(=O)O)N TS42977 [0,0,0,0,0,1|1,0,2]=4 594 B8R0.5 C=CC[C@H](CC(=O)O)N TS42972 [0,0,0,0,0,1|1,0,2]=4 595 B8R0.5 CC(COC)OC(=O)C TS05714 [0,0,0,0,0,1|2,0,0]=3 596 B8R0.5 CCCC(=CC(=O)O)C TS36312 [0,0,0,0,0,1|0,0,1]=2 597 B8R0.5 CCCC(C)CC(=C)C TS36185 [0,0,0,0,0,1|2,0,0]=3 598 B8R0.5 CCCC(C)CC(=O)C TS05394 [0,0,0,0,0,1|1,0,0]=2 599 B8R0.5 CCCC(C)CC(=O)O TS05545 [0,0,0,0,0,1|0,0,0]=1 600 B8R0.5 CCCC(C)CC(C)C TS05407 [0,0,0,0,0,1|2,0,1]=4 601 B8R0.5 CCCC(C)CC(C)O TS05587 [0,0,0,0,0,1|1,0,1]=3 602 B8R0.5 CCCC(C)OC(=O)C TS05542 [0,0,0,0,0,1|1,0,0]=2 603 B8R0.5 CCCC(C)OC(=S)[S-] TS19468 [0,0,0,0,0,1|0,2,0]=3 604 B8R0.5 CCC[C@H](C)CC(=O)O TS36494 [0,0,0,0,0,1|0,0,0]=1 605 B8R0.5 CCNC(=CC(=O)C)C TS05283 [0,0,0,0,0,1|2,0,1]=4 606 B8R0.5 CCOC(=O)CC(=O)O TS39886 [0,0,0,0,0,1|2,0,1]=4 607 B5R0.1 B(CCC)(O)O TS59317 [2,0,0,0,0,0|1,0,1]=4 608 B5R0.1 C#CCC(=O)O TS03477 [2,0,0,0,0,0|0,0,2]=4 609 B5R0.1 C(C#N)C(=O)O TS71730 [2,0,0,0,0,0|1,0,1]=4 610 B5R0.1 C(CBr)C(=O)N TS10109 [2,0,0,0,0,0|2,0,0]=4 611 B5R0.1 C(CBr)C(=O)O TS09493 [2,0,0,0,0,0|1,0,0]=3 612 B5R0.1 C(CCl)C(=O)Cl TS00146 [2,0,0,0,0,0|2,0,0]=4 613 B5R0.1 C(CCl)C(=O)N TS04118 [2,0,0,0,0,0|2,0,0]=4 614 B5R0.1 C(CCl)C(=O)O TS04159 [2,0,0,0,0,0|1,0,0]=3 615 B5R0.1 C(CI)C(=O)O TS18918 [2,0,0,0,0,0|1,0,0]=3 616 B5R0.1 C(CN)C(=O)N TS36032 [2,0,0,0,0,0|2,0,0]=4 617 B5R0.1 C(CN)C(=O)O TS02667 [2,0,0,0,0,0|1,0,0]=3 618 B5R0.1 C(CO)C(=O)O TS16373 [2,0,0,0,0,0|1,0,0]=3 619 B5R0.1 C(CP(=O)O)N TS94065 [2,0,0,0,0,0|2,0,0]=4 620 B5R0.1 C(CS(=O)O)N TS31804 [2,0,0,0,0,0|2,0,0]=4 621 B5R0.1 C(CS)C(=O)O TS04091 [2,0,0,0,0,0|1,0,0]=3 622 B5R0.1 C=CCC(=O)O TS03525 [2,0,0,0,0,0|0,0,2]=4 623 B5R0.1 CC#CC(=O)O TS55183 [2,0,0,0,0,0|0,0,2]=4 624 B5R0.1 CC#C[C@H](C)O TS03495 [2,0,0,0,0,0|0,0,2]=4 625 B5R0.1 CC(=C)CCO TS71766 [2,0,0,0,0,0|1,0,1]=4 626 B5R0.1 CC(=O)CCO TS39752 [2,0,0,0,0,0|1,0,1]=4 627 B5R0.1 CC(=O)CCS TS31678 [2,0,0,0,0,0|1,0,1]=4 628 B5R0.1 CC(=O)COC TS03573 [2,0,0,0,0,0|1,0,1]=4 629 B5R0.1 CC(=O)CSC TS31685 [2,0,0,0,0,0|1,0,1]=4 630 B5R0.1 CC(C)CCBr TS09985 [2,0,0,0,0,0|1,0,1]=4 631 B5R0.1 CC(C)CCCl TS31743 [2,0,0,0,0,0|1,0,1]=4 632 B5R0.1 CC(C)CCI TS18548 [2,0,0,0,0,0|1,0,1]=4 633 B5R0.1 CC(C)CCN TS71773 [2,0,0,0,0,0|1,0,1]=4 634 B5R0.1 CC(C)CCO TS71804 [2,0,0,0,0,0|1,0,1]=4 635 B5R0.1 CC(C)CCS TS31696 [2,0,0,0,0,0|1,0,1]=4 636 B5R0.1 CC(C)CC[Zn+] TS49167 [2,0,0,0,0,0|1,0,1]=4 637 B5R0.1 CC(C)CNC TS01600 [2,0,0,0,0,0|1,0,1]=4 638 B5R0.1 CC(C)CSC TS31693 [2,0,0,0,0,0|1,0,1]=4 639 B5R0.1 CC(CC#C)O TS03487 [2,0,0,0,0,0|0,0,2]=4 640 B5R0.1 CC(CC=C)O TS71743 [2,0,0,0,0,0|0,0,2]=4 641 B5R0.1 CC(CC=O)O TS03574 [2,0,0,0,0,0|1,0,1]=4 642 B5R0.1 CC(CCBr)Br TS21967 [2,0,0,0,0,0|2,0,0]=4 643 B5R0.1 CC(CCN)O TS02231 [2,0,0,0,0,0|1,0,0]=3 644 B5R0.1 CC(CCO)N TS60329 [2,0,0,0,0,0|2,0,0]=4 645 B5R0.1 CC(CCO)O TS71832 [2,0,0,0,0,0|1,0,0]=3 646 B5R0.1 CC(CCS)S TS04931 [2,0,0,0,0,0|1,1,0]=4 647 B5R0.1 CC(COC)N TS03608 [2,0,0,0,0,0|2,0,0]=4 648 B5R0.1 CC(COC)O TS71841 [2,0,0,0,0,0|1,0,0]=3 649 B5R0.1 CC=CC(=O)O TS03526 [2,0,0,0,0,0|0,0,2]=4 650 B5R0.1 CC=CC(C)O TS71747 [2,0,0,0,0,0|0,0,2]=4 651 B5R0.1 CCCC(=C)C TS71722 [2,0,0,0,0,0|0,0,1]=3 652 B5R0.1 CCCC(=N)N TS03542 [2,0,0,0,0,0|2,0,0]=4 653 B5R0.1 CCCC(=N)N TS04952 [2,0,0,0,0,0|2,0,0]=4 654 B5R0.1 CCCC(=O)Br TS40964 [2,0,0,0,0,0|1,0,0]=3 655 B5R0.1 CCCC(=O)C TS71754 [2,0,0,0,0,0|0,0,1]=3 656 B5R0.1 CCCC(=O)Cl TS16539 [2,0,0,0,0,0|1,0,0]=3 657 B5R0.1 CCCC(=O)N TS03561 [2,0,0,0,0,0|1,0,0]=3 658 B5R0.1 CCCC(=O)O TS03572 [2,0,0,0,0,0|0,0,0]=2 659 B5R0.1 CCCC(=O)O TS63934 [2,0,0,0,0,0|0,0,0]=2 660 B5R0.1 CCCC(=O)[O-] TS04184 [2,0,0,0,0,0|0,0,1]=3 661 B5R0.1 CCCC(=O)[O-] TS04232 [2,0,0,0,0,0|0,0,1]=3 662 B5R0.1 CCCC(=O)[O-] TS44539 [2,0,0,0,0,0|0,0,1]=3 663 B5R0.1 CCCC(=S)Cl TS37257 [2,0,0,0,0,0|1,1,0]=4 664 B5R0.1 CCCC(=S)O TS04825 [2,0,0,0,0,0|0,1,0]=3 665 B5R0.1 CCCC(C)Br TS09989 [2,0,0,0,0,0|1,0,0]=3 666 B5R0.1 CCCC(C)Cl TS31741 [2,0,0,0,0,0|1,0,0]=3 667 B5R0.1 CCCC(C)I TS18550 [2,0,0,0,0,0|1,0,0]=3 668 B5R0.1 CCCC(C)O TS03596 [2,0,0,0,0,0|0,0,0]=2 669 B5R0.1 CCCC(C)S TS31692 [2,0,0,0,0,0|0,1,0]=3 670 B5R0.1 CCCC(C)[Zn+] TS49166 [2,0,0,0,0,0|1,0,0]=3 671 B5R0.1 CCCC(Cl)Cl TS36206 [2,0,0,0,0,0|2,0,0]=4 672 B5R0.1 CCCN(C)C TS71775 [2,0,0,0,0,0|1,0,1]=4 673 B5R0.1 CCC[C@@H](C)O TS71801 [2,0,0,0,0,0|0,0,0]=2 674 B5R0.1 CCC[C@H](C)O TS71800 [2,0,0,0,0,0|0,0,0]=2 675 B5R0.1 CCC[N+](=O)[O-] TS71821 [2,0,0,0,0,0|1,0,1]=4 676 B5R0.1 CCNC(=O)C TS03563 [2,0,0,0,0,0|1,0,1]=4 677 B5R0.1 CCNC(=O)N TS03591 [2,0,0,0,0,0|2,0,0]=4 678 B5R0.1 CCNC(C)C TS71777 [2,0,0,0,0,0|1,0,1]=4 679 B5R0.1 CCOC(=C)C TS71753 [2,0,0,0,0,0|1,0,1]=4 680 B5R0.1 CCOC(=O)C TS03585 [2,0,0,0,0,0|1,0,1]=4 681 B5R0.1 CCOC(=O)C TS03625 [2,0,0,0,0,0|1,0,1]=4 682 B5R0.1 CCOC(=O)C TS71827 [2,0,0,0,0,0|1,0,1]=4 683 B5R0.1 CCOC(=O)Cl TS56143 [2,0,0,0,0,0|2,0,0]=4 684 B5R0.1 CCOC(=O)N TS59479 [2,0,0,0,0,0|2,0,0]=4 685 B5R0.1 CCOC(C)C TS03595 [2,0,0,0,0,0|1,0,1]=4 686 B5R0.1 CCOC(C)Cl TS04164 [2,0,0,0,0,0|2,0,0]=4 687 B5R0.1 CCSC(C)C TS31689 [2,0,0,0,0,0|1,0,1]=4 688 B5R0.1 CNCC(=O)N TS36031 [2,0,0,0,0,0|2,0,0]=4 689 B5R0.1 CNCC(=O)O TS34582 [2,0,0,0,0,0|1,0,0]=3 690 B5R0.1 CNCC(=O)O TS36080 [2,0,0,0,0,0|1,0,0]=3 691 B5R0.1 CNCC(=O)[O-] TS04231 [2,0,0,0,0,0|1,0,1]=4 692 B5R0.1 COCC(=O)O TS03620 [2,0,0,0,0,0|1,0,0]=3 693 B5R0.1 CSCC(=O)N TS93570 [2,0,0,0,0,0|2,0,0]=4 694 B5R0.1 CSCS(=O)C TS05065 [2,0,0,0,0,0|2,0,0]=4 695 B5R0.1 C[C@@H](CC#N)O TS71734 [2,0,0,0,0,0|1,0,1]=4 696 B5R0.1 C[C@@H](CCO)O TS71843 [2,0,0,0,0,0|1,0,0]=3 697 B5R0.1 C[C@@H](COC)N TS03602 [2,0,0,0,0,0|2,0,0]=4 698 B5R0.1 C[C@@H](COC)O TS71834 [2,0,0,0,0,0|1,0,0]=3 699 B5R0.1 C[C@H](CC#N)O TS03507 [2,0,0,0,0,0|1,0,1]=4 700 B5R0.1 C[C@H](CC=C)O TS03535 [2,0,0,0,0,0|0,0,2]=4 701 B5R0.1 C[C@H](CCO)N TS93947 [2,0,0,0,0,0|2,0,0]=4 702 B5R0.1 C[C@H](CCO)O TS71835 [2,0,0,0,0,0|1,0,0]=3 703 B5R0.1 C[C@H](COC)O TS00301 [2,0,0,0,0,0|1,0,0]=3 704 B5R0.2 C(CC#N)C=O TS71698 [2,0,0,0,0,0|1,0,1]=4 705 B5R0.2 C(CC=O)C=O TS03527 [2,0,0,0,0,0|1,0,1]=4 706 B5R0.2 C(CC=O)C=O TS58456 [2,0,0,0,0,0|1,0,1]=4 707 B5R0.2 C(CCBr)CO TS39737 [2,0,0,0,0,0|1,0,1]=4 708 B5R0.2 C(CCCl)CO TS33155 [2,0,0,0,0,0|1,0,1]=4 709 B5R0.2 C(CCF)CO TS03655 [2,0,0,0,0,0|1,0,1]=4 710 B5R0.2 C(CCO)CN TS03609 [2,0,0,0,0,0|1,0,1]=4 711 B5R0.2 C(CCO)CO TS00383 [2,0,0,0,0,0|1,0,1]=4 712 B5R0.2 C(CCS)CO TS04107 [2,0,0,0,0,0|1,0,1]=4 713 B5R0.2 C=CCCC=O TS03486 [2,0,0,0,0,0|0,0,2]=4 714 B5R0.2 C=CCCCBr TS71399 [2,0,0,0,0,0|2,0,0]=4 715 B5R0.2 C=CCCCCl TS04057 [2,0,0,0,0,0|2,0,0]=4 716 B5R0.2 C=CCCCN TS03513 [2,0,0,0,0,0|2,0,0]=4 717 B5R0.2 C=CCCCN TS04880 [2,0,0,0,0,0|2,0,0]=4 718 B5R0.2 C=CCCCO TS33172 [2,0,0,0,0,0|2,0,0]=4 719 B5R0.2 C=CCCC[Zn+] TS44589 [2,0,0,0,0,0|2,0,0]=4 720 B5R0.2 CCC=CC=O TS03498 [2,0,0,0,0,0|0,0,2]=4 721 B5R0.2 CCCC=NO TS03560 [2,0,0,0,0,0|1,0,1]=4 722 B5R0.2 CCCCC#C TS71687 [2,0,0,0,0,0|1,0,1]=4 723 B5R0.2 CCCCC#N TS71704 [2,0,0,0,0,0|1,0,1]=4 724 B5R0.2 CCCCC=C TS71713 [2,0,0,0,0,0|1,0,0]=3 725 B5R0.2 CCCCC=O TS71764 [2,0,0,0,0,0|0,0,0]=2 726 B5R0.2 CCCCCBr TS00039 [2,0,0,0,0,0|1,0,1]=4 727 B5R0.2 CCCCCCl TS31742 [2,0,0,0,0,0|1,0,1]=4 728 B5R0.2 CCCCCF TS71848 [2,0,0,0,0,0|1,0,1]=4 729 B5R0.2 CCCCCI TS18547 [2,0,0,0,0,0|1,0,1]=4 730 B5R0.2 CCCCCN TS71782 [2,0,0,0,0,0|1,0,1]=4 731 B5R0.2 CCCCCO TS46186 [2,0,0,0,0,0|0,0,1]=3 732 B5R0.2 CCCCCO TS71798 [2,0,0,0,0,0|0,0,1]=3 733 B5R0.2 CCCCCS TS31699 [2,0,0,0,0,0|0,1,1]=4 734 B5R0.2 CCCCC[Si] TS03986 [2,0,0,0,0,0|1,0,1]=4 735 B5R0.2 CCCCC[Zn+] TS49168 [2,0,0,0,0,0|1,0,1]=4 736 B5R0.2 CCCCNC TS71774 [2,0,0,0,0,0|2,0,0]=4 737 B5R0.2 CCCCNN TS14187 [2,0,0,0,0,0|2,0,0]=4 738 B5R0.2 CCCCNN TS36035 [2,0,0,0,0,0|2,0,0]=4 739 B5R0.2 CCCCON TS36085 [2,0,0,0,0,0|2,0,0]=4 740 B5R0.2 CCCCON TS93805 [2,0,0,0,0,0|2,0,0]=4 741 B5R0.2 CCCCSC TS31691 [2,0,0,0,0,0|2,0,0]=4 742 B5R0.2 CCCC[Mg]Br TS11455 [2,0,0,0,0,0|2,0,0]=4 743 B5R0.2 CCCC[Mg]Cl TS32260 [2,0,0,0,0,0|2,0,0]=4 744 B5R0.2 CCCC[N+]#[C-] TS71702 [2,0,0,0,0,0|2,0,0]=4 745 B5R0.2 CCCC[Sn]=O TS17583 [2,0,0,0,0,0|1,0,0]=3 746 B5R0.2 CCCN=C=O TS03505 [2,0,0,0,0,0|1,0,1]=4 747 B5R0.2 CCCOC=C TS29507 [2,0,0,0,0,0|2,0,0]=4 748 B5R0.2 CCCOC=O TS03584 [2,0,0,0,0,0|1,0,0]=3 749 B5R0.2 CCCON=O TS71824 [2,0,0,0,0,0|2,0,0]=4 750 B5R0.2 CCNCCO TS00085 [2,0,0,0,0,0|1,0,1]=4 751 B5R0.2 CCOCC=C TS71744 [2,0,0,0,0,0|2,0,0]=4 752 B5R0.2 CCOCCO TS71837 [2,0,0,0,0,0|1,0,1]=4 753 B5R0.2 CCSCC=C TS03981 [2,0,0,0,0,0|2,0,0]=4 754 B5R0.2 CCSCCO TS59769 [2,0,0,0,0,0|1,0,1]=4 755 B5R0.2 COCCCO TS70643 [2,0,0,0,0,0|1,0,1]=4 756 B5R0.2 CSCCCO TS04105 [2,0,0,0,0,0|1,0,1]=4 757 B5R0.3 C(C(C=O)O)O TS47844 [2,0,0,0,0,0|2,0,0]=4 758 B5R0.3 C([C@@H](C=O)O)O TS03618 [2,0,0,0,0,0|2,0,0]=4 759 B5R0.3 C([C@@H](C=O)O)O TS08118 [2,0,0,0,0,0|2,0,0]=4 760 B5R0.3 C([C@H](C=O)O)O TS07853 [2,0,0,0,0,0|2,0,0]=4 761 B5R0.3 CC(CO)C=C TS71745 [2,0,0,0,0,0|2,0,0]=4 762 B5R0.3 CC(CO)CO TS71833 [2,0,0,0,0,0|1,0,1]=4 763 B5R0.3 CC=C(C)C=O TS03488 [2,0,0,0,0,0|0,0,2]=4 764 B5R0.3 CCC(=NO)C TS03558 [2,0,0,0,0,0|1,0,1]=4 765 B5R0.3 CCC(=O)C=O TS03524 [2,0,0,0,0,0|1,0,1]=4 766 B5R0.3 CCC(C)C#C TS03468 [2,0,0,0,0,0|1,0,1]=4 767 B5R0.3 CCC(C)C=O TS03536 [2,0,0,0,0,0|0,0,0]=2 768 B5R0.3 CCC(C)CBr TS09987 [2,0,0,0,0,0|1,0,1]=4 769 B5R0.3 CCC(C)CC TS03546 [2,0,0,0,0,0|1,0,1]=4 770 B5R0.3 CCC(C)CCl TS31746 [2,0,0,0,0,0|1,0,1]=4 771 B5R0.3 CCC(C)CI TS18546 [2,0,0,0,0,0|1,0,1]=4 772 B5R0.3 CCC(C)CN TS71788 [2,0,0,0,0,0|1,0,1]=4 773 B5R0.3 CCC(C)CO TS03593 [2,0,0,0,0,0|0,0,1]=3 774 B5R0.3 CCC(C)CS TS31698 [2,0,0,0,0,0|0,1,1]=4 775 B5R0.3 CCC(C)NC TS04995 [2,0,0,0,0,0|2,0,0]=4 776 B5R0.3 CCC(C)NC TS71785 [2,0,0,0,0,0|2,0,0]=4 777 B5R0.3 CCC(C)OC TS71803 [2,0,0,0,0,0|2,0,0]=4 778 B5R0.3 CCC(C)ON TS36089 [2,0,0,0,0,0|2,0,0]=4 779 B5R0.3 CCC(C)SC TS31697 [2,0,0,0,0,0|2,0,0]=4 780 B5R0.3 CCC(C)[Mg]Br TS11456 [2,0,0,0,0,0|2,0,0]=4 781 B5R0.3 CCC(C)[Mg]Cl TS32262 [2,0,0,0,0,0|2,0,0]=4 782 B5R0.3 CCC(C=C)O TS71760 [2,0,0,0,0,0|2,0,0]=4 783 B5R0.3 CCC(CO)N TS03601 [2,0,0,0,0,0|1,0,1]=4 784 B5R0.3 CCN(C)N=O TS03588 [2,0,0,0,0,0|2,0,0]=4 785 B5R0.3 CC[C@@H](CO)O TS71836 [2,0,0,0,0,0|1,0,1]=4 786 B5R0.3 CC[C@H](C)C#N TS71705 [2,0,0,0,0,0|1,0,1]=4 787 B5R0.3 CC[C@H](C)CBr TS39655 [2,0,0,0,0,0|1,0,1]=4 788 B5R0.3 CC[C@H](C)CCl TS31744 [2,0,0,0,0,0|1,0,1]=4 789 B5R0.3 CC[C@H](CO)N TS03605 [2,0,0,0,0,0|1,0,1]=4 790 B5R0.3 CC[C@H](CO)O TS71838 [2,0,0,0,0,0|1,0,1]=4 791 B5R0.3 C[C@@H](CO)CBr TS10268 [2,0,0,0,0,0|1,0,1]=4 792 B5R0.3 C[C@H](CO)CBr TS10271 [2,0,0,0,0,0|1,0,1]=4 793 B5R0.5 B(C(C)C)(O)O TS56191 [2,0,0,0,0,0|1,0,1]=4 794 B5R0.5 C(C(=O)O)(Br)Br TS22308 [2,0,0,0,0,0|2,0,0]=4 795 B5R0.5 C(C(=O)O)(Cl)Br TS45685 [2,0,0,0,0,0|2,0,0]=4 796 B5R0.5 C(C(=O)O)(F)Cl TS31986 [2,0,0,0,0,0|2,0,0]=4 797 B5R0.5 C(C(=O)O)(F)F TS01438 [2,0,0,0,0,0|2,0,0]=4 798 B5R0.5 CC(=C)C(=O)O TS56224 [2,0,0,0,0,0|0,0,2]=4 799 B5R0.5 CC(=O)C(=O)O TS71795 [2,0,0,0,0,0|1,0,1]=4 800 B5R0.5 CC(=O)N(C)C TS03557 [2,0,0,0,0,0|2,0,0]=4 801 B5R0.5 CC(C(=O)Br)Br TS93904 [2,0,0,0,0,0|2,0,0]=4 802 B5R0.5 CC(C(=O)C)Br TS40972 [2,0,0,0,0,0|2,0,0]=4 803 B5R0.5 CC(C(=O)C)Cl TS31738 [2,0,0,0,0,0|2,0,0]=4 804 B5R0.5 CC(C(=O)C)F TS71828 [2,0,0,0,0,0|2,0,0]=4 805 B5R0.5 CC(C(=O)C)O TS03581 [2,0,0,0,0,0|2,0,0]=4 806 B5R0.5 CC(C(=O)C)S TS60015 [2,0,0,0,0,0|2,0,0]=4 807 B5R0.5 CC(C(=O)Cl)Br TS45375 [2,0,0,0,0,0|2,0,0]=4 808 B5R0.5 CC(C(=O)Cl)Cl TS36199 [2,0,0,0,0,0|2,0,0]=4 809 B5R0.5 CC(C(=O)N)Br TS10108 [2,0,0,0,0,0|2,0,0]=4 810 B5R0.5 CC(C(=O)N)Cl TS04116 [2,0,0,0,0,0|2,0,0]=4 811 B5R0.5 CC(C(=O)N)O TS71825 [2,0,0,0,0,0|2,0,0]=4 812 B5R0.5 CC(C(=O)O)Br TS10263 [2,0,0,0,0,0|1,0,0]=3 813 B5R0.5 CC(C(=O)O)Br TS41327 [2,0,0,0,0,0|1,0,0]=3 814 B5R0.5 CC(C(=O)O)Cl TS04158 [2,0,0,0,0,0|1,0,0]=3 815 B5R0.5 CC(C(=O)O)F TS02005 [2,0,0,0,0,0|1,0,0]=3 816 B5R0.5 CC(C(=O)O)N TS71826 [2,0,0,0,0,0|1,0,0]=3 817 B5R0.5 CC(C(=O)O)O TS03619 [2,0,0,0,0,0|1,0,0]=3 818 B5R0.5 CC(C(=O)O)O TS69796 [2,0,0,0,0,0|1,0,0]=3 819 B5R0.5 CC(C(=O)O)S TS04090 [2,0,0,0,0,0|1,0,0]=3 820 B5R0.5 CC(C(=O)[O-])O TS04267 [2,0,0,0,0,0|1,0,1]=4 821 B5R0.5 CC(C(=O)[O-])O TS21805 [2,0,0,0,0,0|1,0,1]=4 822 B5R0.5 CC(C(=O)[O-])O TS25875 [2,0,0,0,0,0|1,0,1]=4 823 B5R0.5 CC(C(=O)[O-])O TS49421 [2,0,0,0,0,0|1,0,1]=4 824 B5R0.5 CC(C(=O)[O-])O TS53785 [2,0,0,0,0,0|1,0,1]=4 825 B5R0.5 CC(C(=O)[O-])O TS60724 [2,0,0,0,0,0|1,0,1]=4 826 B5R0.5 CC(C(=O)[O-])O TS67922 [2,0,0,0,0,0|1,0,1]=4 827 B5R0.5 CC(C(=O)[O-])O TS82339 [2,0,0,0,0,0|1,0,1]=4 828 B5R0.5 CC(C(=O)[O-])O TS93633 [2,0,0,0,0,0|1,0,1]=4 829 B5R0.5 CC(C(=O)[O-])O TS94684 [2,0,0,0,0,0|1,0,1]=4 830 B5R0.5 CC(C(=O)[O-])O TS94690 [2,0,0,0,0,0|1,0,1]=4 831 B5R0.5 CC(C)C(=C)C TS71720 [2,0,0,0,0,0|2,0,0]=4 832 B5R0.5 CC(C)C(=N)N TS03540 [2,0,0,0,0,0|2,0,0]=4 833 B5R0.5 CC(C)C(=N)N TS32540 [2,0,0,0,0,0|2,0,0]=4 834 B5R0.5 CC(C)C(=O)Br TS40967 [2,0,0,0,0,0|1,0,0]=3 835 B5R0.5 CC(C)C(=O)C TS39716 [2,0,0,0,0,0|1,0,0]=3 836 B5R0.5 CC(C)C(=O)Cl TS31739 [2,0,0,0,0,0|1,0,0]=3 837 B5R0.5 CC(C)C(=O)F TS71829 [2,0,0,0,0,0|1,0,0]=3 838 B5R0.5 CC(C)C(=O)N TS01506 [2,0,0,0,0,0|1,0,0]=3 839 B5R0.5 CC(C)C(=O)O TS85221 [2,0,0,0,0,0|0,0,0]=2 840 B5R0.5 CC(C)C(=O)[O-] TS03660 [2,0,0,0,0,0|0,0,1]=3 841 B5R0.5 CC(C)C(=O)[O-] TS04185 [2,0,0,0,0,0|0,0,1]=3 842 B5R0.5 CC(C)C(=O)[O-] TS36146 [2,0,0,0,0,0|0,0,1]=3 843 B5R0.5 CC(C)C(=O)[O-] TS44540 [2,0,0,0,0,0|0,0,1]=3 844 B5R0.5 CC(C)C(C)O TS03594 [2,0,0,0,0,0|1,0,1]=4 845 B5R0.5 CC(C)[N+](=O)[O-] TS00110 [2,0,0,0,0,0|1,0,1]=4 846 B5R0.5 CN(C)C(=O)Cl TS04117 [2,0,0,0,0,0|2,0,0]=4 847 B5R0.5 CN(C)C(=O)N TS03592 [2,0,0,0,0,0|2,0,0]=4 848 B5R0.5 CN(C)C(=O)O TS05907 [2,0,0,0,0,0|1,0,0]=3 849 B5R0.5 C[C@@H](C(=O)N)N TS01517 [2,0,0,0,0,0|2,0,0]=4 850 B5R0.5 C[C@@H](C(=O)N)N TS03590 [2,0,0,0,0,0|2,0,0]=4 851 B5R0.5 C[C@@H](C(=O)N)O TS59860 [2,0,0,0,0,0|2,0,0]=4 852 B5R0.5 C[C@@H](C(=O)O)Br TS10265 [2,0,0,0,0,0|1,0,0]=3 853 B5R0.5 C[C@@H](C(=O)O)Cl TS47157 [2,0,0,0,0,0|1,0,0]=3 854 B5R0.5 C[C@@H](C(=O)O)N TS01516 [2,0,0,0,0,0|1,0,0]=3 855 B5R0.5 C[C@@H](C(=O)O)N TS03624 [2,0,0,0,0,0|1,0,0]=3 856 B5R0.5 C[C@@H](C(=O)O)O TS39672 [2,0,0,0,0,0|1,0,0]=3 857 B5R0.5 C[C@@H](C(=O)[O-])O TS04266 [2,0,0,0,0,0|1,0,1]=4 858 B5R0.5 C[C@@H](C(=O)[O-])O TS05332 [2,0,0,0,0,0|1,0,1]=4 859 B5R0.5 C[C@@H](C(=O)[O-])O TS28972 [2,0,0,0,0,0|1,0,1]=4 860 B5R0.5 C[C@H](C(=O)Cl)Cl TS94778 [2,0,0,0,0,0|2,0,0]=4 861 B5R0.5 C[C@H](C(=O)N)N TS46606 [2,0,0,0,0,0|2,0,0]=4 862 B5R0.5 C[C@H](C(=O)N)N TS60179 [2,0,0,0,0,0|2,0,0]=4 863 B5R0.5 C[C@H](C(=O)N)O TS71820 [2,0,0,0,0,0|2,0,0]=4 864 B5R0.5 C[C@H](C(=O)O)Br TS10264 [2,0,0,0,0,0|1,0,0]=3 865 B5R0.5 C[C@H](C(=O)O)O TS03621 [2,0,0,0,0,0|1,0,0]=3 866 B5R0.5 C[C@H](C(=O)[O-])O TS03708 [2,0,0,0,0,0|1,0,1]=4 867 B7R0.2 CC(C)CC(=NO)C TS32168 [1,1,0,0,0,0|1,0,1]=4 868 B7R0.2 CC(C)CC(C)C=C TS04359 [1,1,0,0,0,0|1,0,0]=3 869 B7R0.2 CC(C)CC(C)CO TS04618 [1,1,0,0,0,0|0,0,1]=3 870 B7R0.2 CC(C)C[C@H](CO)N TS39858 [1,1,0,0,0,0|1,0,1]=4 871 B7R0.2 CCC(C)CC(C)C TS04502 [1,1,0,0,0,0|1,0,1]=4 872 B7R0.2 CCC(C)CC(C)N TS04563 [1,1,0,0,0,0|1,0,1]=4 873 B7R0.2 CCC(C)CC(C)N TS10102 [1,1,0,0,0,0|1,0,1]=4 874 B7R0.2 CCC(C)CC(C)O TS32253 [1,1,0,0,0,0|1,0,1]=4 875 B7R0.3 C(CC(CO)O)CO TS32424 [1,1,0,0,0,0|1,0,1]=4 876 B7R0.3 CC(CCCN)CN TS04630 [1,1,0,0,0,0|1,0,1]=4 877 B7R0.3 CC=CCC(C)C=C TS31844 [1,1,0,0,0,0|1,0,1]=4 878 B7R0.3 CCCCC(=CC)C TS04336 [1,1,0,0,0,0|1,0,1]=4 879 B7R0.3 CCCCC(=NO)C TS04540 [1,1,0,0,0,0|1,0,1]=4 880 B7R0.3 CCCCC(C)CBr TS14345 [1,1,0,0,0,0|1,0,1]=4 881 B7R0.3 CCCCC(C)CC TS32121 [1,1,0,0,0,0|1,0,1]=4 882 B7R0.3 CCCCC(C)CO TS32251 [1,1,0,0,0,0|0,0,1]=3 883 B7R0.3 CCCCC(C=C)O TS04474 [1,1,0,0,0,0|2,0,0]=4 884 B7R0.3 CCCCC(CO)N TS32290 [1,1,0,0,0,0|1,0,1]=4 885 B7R0.3 CCCCC(CO)O TS32342 [1,1,0,0,0,0|1,0,1]=4 886 B7R0.3 CCCCN(C)N=O TS04602 [1,1,0,0,0,0|2,0,0]=4 887 B7R0.3 CCCC[C@@H](CO)N TS32293 [1,1,0,0,0,0|1,0,1]=4 888 B7R0.3 CCCC[C@H](CO)N TS32292 [1,1,0,0,0,0|1,0,1]=4 889 B7R0.3 CCCNC(C)CC TS04555 [1,1,0,0,0,0|1,0,1]=4 890 B7R0.3 CCOC=C(C)C=O TS04427 [1,1,0,0,0,0|0,0,2]=4 891 B7R0.3 CCOCC(CO)O TS04807 [1,1,0,0,0,0|1,0,1]=4 892 B7R0.3 CCSCC(CO)O TS06111 [1,1,0,0,0,0|1,0,1]=4 893 B7R0.3 CC[C@H](C)CCCO TS04624 [1,1,0,0,0,0|1,0,1]=4 894 B7R0.3 CSCCC(CO)N TS06018 [1,1,0,0,0,0|1,0,1]=4 895 B7R0.3 CSCC[C@@H](CO)N TS07679 [1,1,0,0,0,0|1,0,1]=4 896 B7R0.3 CSCC[C@H](CO)N TS22806 [1,1,0,0,0,0|1,0,1]=4 897 B7R0.3 C[C@H](CO)OCOC TS94527 [1,1,0,0,0,0|1,0,1]=4 898 B7R0.7 CC(CC=O)CC=O TS04451 [1,1,0,0,0,0|1,0,1]=4 899 B7R0.7 CC(CCO)CCO TS04739 [1,1,0,0,0,0|1,0,1]=4 900 B7R0.7 CCCC(=CCC)C TS31954 [1,1,0,0,0,0|1,0,1]=4 901 B7R0.7 CCCC(C)C=NO TS32167 [1,1,0,0,0,0|0,0,0]=2 902 B7R0.7 CCCC(C)CC=C TS31971 [1,1,0,0,0,0|1,0,0]=3 903 B7R0.7 CCCC(C)CCC TS04512 [1,1,0,0,0,0|1,0,1]=4 904 B7R0.7 CCCC(C)CCO TS32249 [1,1,0,0,0,0|0,0,1]=3 905 B7R0.7 CCCC(C)N=C=S TS36445 [1,1,0,0,0,0|0,1,1]=4 906 B7R0.7 CCCC(C)OCC TS32250 [1,1,0,0,0,0|1,0,1]=4 907 B7R0.7 CCCC(C=CC)O TS04465 [1,1,0,0,0,0|2,0,0]=4 908 B7R0.7 CCCC(CC=C)O TS04466 [1,1,0,0,0,0|2,0,0]=4 909 B7R0.7 CCCC(CCO)S TS36876 [1,1,0,0,0,0|1,0,1]=4 910 B7R0.7 CCC[C@@H](C)CCO TS32231 [1,1,0,0,0,0|0,0,1]=3 911 B7R0.10 C([C@@H]([C@@H](C=O)O)O)O TS32410 [1,1,0,0,0,0|2,0,0]=4 912 B7R0.10 C([C@H]([C@@H](C=O)O)O)O TS32408 [1,1,0,0,0,0|2,0,0]=4 913 B7R0.10 C([C@H]([C@H](C=O)O)O)O TS32407 [1,1,0,0,0,0|2,0,0]=4 914 B7R0.10 CCC(C(C)C=O)S TS05778 [1,1,0,0,0,0|0,0,0]=2 915 B7R0.10 CCC(C(C)CO)S TS36877 [1,1,0,0,0,0|0,0,1]=3 916 B7R0.10 CCC(C)C(=CC)C TS04350 [1,1,0,0,0,0|1,0,1]=4 917 B7R0.10 CCC(C)C(C)C=C TS04364 [1,1,0,0,0,0|1,0,0]=3 918 B7R0.10 CCC(C)C(C)C=O TS04460 [1,1,0,0,0,0|0,0,0]=2 919 B7R0.10 CCC(C)C(C)CC TS04508 [1,1,0,0,0,0|1,0,1]=4 920 B7R0.10 CCC(C)C(C)CO TS32242 [1,1,0,0,0,0|0,0,1]=3 921 B7R0.10 CCC(C)C(CC)O TS04626 [1,1,0,0,0,0|1,0,1]=4 922 B7R0.10 CC[C@@H](C)[C@H](CO)N TS22803 [1,1,0,0,0,0|1,0,1]=4 923 B7R0.11 CC(C)(C=O)SSC TS40932 [1,1,0,0,0,0|2,0,0]=4 924 B7R0.11 CC(C)(CC=C)C=O TS31951 [1,1,0,0,0,0|0,0,2]=4 925 B7R0.11 CCCC(C)(C#C)O TS04309 [1,1,0,0,0,0|1,0,1]=4 926 B7R0.11 CCCC(C)(C)C=C TS04346 [1,1,0,0,0,0|1,0,0]=3 927 B7R0.11 CCCC(C)(C)CC TS32122 [1,1,0,0,0,0|1,0,1]=4 928 B7R0.11 CCCC(C)(CC)Cl TS36886 [1,1,0,0,0,0|1,0,1]=4 929 B7R0.11 CCCC(C)(CC)O TS04623 [1,1,0,0,0,0|1,0,1]=4 930 B7R0.11 CCCC(C=O)(Cl)Cl TS10544 [1,1,0,0,0,0|1,0,0]=3 931 B7R0.11 CCO[C@@](C)(CO)O TS94520 [1,1,0,0,0,0|1,0,1]=4 932 B7R0.12 CCCC(CC)CC TS04503 [1,1,0,0,0,0|1,0,1]=4 933 B7R0.12 CCCC(CC)CO TS32241 [1,1,0,0,0,0|0,0,1]=3 934 B7R0.12 CCCC(CO)CO TS32343 [1,1,0,0,0,0|0,0,1]=3 935 B7R0.13 CC(C)(C#C)C(=O)O TS31916 [1,1,0,0,0,0|0,0,2]=4 936 B7R0.13 CC(C)(C(=O)O)NC TS32286 [1,1,0,0,0,0|1,0,0]=3 937 B7R0.13 CC(C)(C(=O)O)O[NH3+] TS09112 [1,1,0,0,0,0|2,0,0]=4 938 B7R0.13 CC(C)(CCl)C(=O)Cl TS10543 [1,1,0,0,0,0|2,0,0]=4 939 B7R0.13 CC(C)(CCl)C(=O)O TS37072 [1,1,0,0,0,0|1,0,0]=3 940 B7R0.13 CC(C)(CN)C(=O)N TS65836 [1,1,0,0,0,0|2,0,0]=4 941 B7R0.13 CC(C)(CO)C(=O)O TS47115 [1,1,0,0,0,0|1,0,0]=3 942 B7R0.13 CC(CBr)(C(=O)O)Br TS85189 [1,1,0,0,0,0|1,0,0]=3 943 B7R0.13 CC(CCl)(C(=O)O)Cl TS10812 [1,1,0,0,0,0|1,0,0]=3 944 B7R0.13 CC(CCl)(C(=O)[O-])Cl TS14328 [1,1,0,0,0,0|1,0,1]=4 945 B7R0.13 CC(CO)(C(=O)O)N TS32390 [1,1,0,0,0,0|1,0,0]=3 946 B7R0.13 CCC(C)(C(=O)O)Br TS14722 [1,1,0,0,0,0|0,0,0]=2 947 B7R0.13 CCC(C)(C(=O)O)N TS04668 [1,1,0,0,0,0|0,0,0]=2 948 B7R0.13 CCC(C)(C(=O)O)N TS41309 [1,1,0,0,0,0|0,0,0]=2 949 B7R0.13 CCC(C)(C(=O)O)O TS04711 [1,1,0,0,0,0|0,0,0]=2 950 B7R0.13 CCC(C)(C)C(=O)Cl TS39250 [1,1,0,0,0,0|1,0,0]=3 951 B7R0.13 CCC(C)(C)C(=O)O TS32225 [1,1,0,0,0,0|0,0,0]=2 952 B7R0.13 CCC(C)(C)C(C)O TS32243 [1,1,0,0,0,0|1,0,1]=4 953 B7R0.13 CC[C@](C)(C(=O)O)N TS08724 [1,1,0,0,0,0|0,0,0]=2 954 B7R0.13 CC[C@](C)(C(=O)O)N TS10365 [1,1,0,0,0,0|0,0,0]=2 955 B7R0.13 CC[C@](C)(C(=O)O)O TS32316 [1,1,0,0,0,0|0,0,0]=2 956 B7R0.13 C[C@@](CBr)(C(=O)O)O TS15088 [1,1,0,0,0,0|1,0,0]=3 957 B7R0.13 C[C@](CBr)(C(=O)O)O TS59847 [1,1,0,0,0,0|1,0,0]=3 958 B7R0.14 CCC(N)P(=O)(O)O TS06345 [1,1,0,0,0,0|2,0,0]=4 959 B7R0.14 CC[C@@H](N)P(=O)(O)O TS06344 [1,1,0,0,0,0|2,0,0]=4 960 B7R0.14 CC[C@H](N)P(=O)(O)O TS06343 [1,1,0,0,0,0|2,0,0]=4 961 B7R0.15 C(C(CBr)C(=O)O)Br TS27393 [1,1,0,0,0,0|1,0,0]=3 962 B7R0.15 CC(=O)C(OC)OC TS01675 [1,1,0,0,0,0|2,0,0]=4 963 B7R0.15 CCC(CC)C(=C)C TS31969 [1,1,0,0,0,0|2,0,0]=4 964 B7R0.15 CCC(CC)C(=O)C TS04458 [1,1,0,0,0,0|1,0,0]=3 965 B7R0.15 CCC(CC)C(=O)Cl TS05951 [1,1,0,0,0,0|1,0,0]=3 966 B7R0.15 CCC(CC)C(=O)O TS04596 [1,1,0,0,0,0|0,0,0]=2 967 B7R0.15 CCC(CC)C(=O)[O-] TS28700 [1,1,0,0,0,0|0,0,1]=3 968 B7R0.15 CCC(CC)C(C)O TS32240 [1,1,0,0,0,0|1,0,1]=4 969 B7R0.15 CCC(CO)[N+](=O)[O-] TS32388 [1,1,0,0,0,0|1,0,1]=4 970 B7R0.15 CCN(CC)C(=O)C TS32172 [1,1,0,0,0,0|2,0,0]=4 971 B7R0.15 CCN(CC)C(=O)Cl TS06022 [1,1,0,0,0,0|2,0,0]=4 972 B7R0.15 CCN(CC)C(=O)N TS04608 [1,1,0,0,0,0|2,0,0]=4 973 B7R0.15 CC[C@H](CO)C(=O)O TS04708 [1,1,0,0,0,0|0,0,0]=2 974 B7R0.15 CNC(CS)C(=O)O TS45390 [1,1,0,0,0,0|1,0,0]=3 975 B7R0.15 CN[C@@H](CO)C(=O)O TS32387 [1,1,0,0,0,0|1,0,0]=3 976 B7R0.15 CN[C@@H](C[SeH])C(=O)O TS48173 [1,1,0,0,0,0|1,0,0]=3 977 B7R0.16 CC(C(=O)C)C(=O)C TS32068 [1,1,0,0,0,0|1,0,1]=4 978 B7R0.16 CC(C(=O)O)C(=O)O TS59975 [1,1,0,0,0,0|1,0,1]=4 979 B7R0.16 CC(C(C(=O)O)Br)Br TS27396 [1,1,0,0,0,0|1,0,0]=3 980 B7R0.16 CC(C(C(=O)O)N)F TS04855 [1,1,0,0,0,0|1,0,0]=3 981 B7R0.16 CC(C(C(=O)O)N)N TS32333 [1,1,0,0,0,0|1,0,0]=3 982 B7R0.16 CC(C(C(=O)O)N)O TS32381 [1,1,0,0,0,0|1,0,0]=3 983 B7R0.16 CC(C(C)O)[N+](=O)[O-] TS32383 [1,1,0,0,0,0|1,0,1]=4 984 B7R0.16 CC(C)C(C(=O)Br)Br TS27078 [1,1,0,0,0,0|2,0,0]=4 985 B7R0.16 CC(C)C(C(=O)O)Br TS14725 [1,1,0,0,0,0|1,0,0]=3 986 B7R0.16 CC(C)C(C(=O)O)O TS04712 [1,1,0,0,0,0|1,0,0]=3 987 B7R0.16 CC(C)C(C)C(=O)O TS32220 [1,1,0,0,0,0|0,0,0]=2 988 B7R0.16 CC(C)[C@@H](C(=O)N)N TS41225 [1,1,0,0,0,0|2,0,0]=4 989 B7R0.16 CC(C)[C@@H](C(=O)N)N TS41227 [1,1,0,0,0,0|2,0,0]=4 990 B7R0.16 CC(C)[C@@H](C(=O)O)Br TS08097 [1,1,0,0,0,0|1,0,0]=3 991 B7R0.16 CC(C)[C@@H](C(=O)O)Cl TS37075 [1,1,0,0,0,0|1,0,0]=3 992 B7R0.16 CC(C)[C@@H](C(=O)O)N TS94390 [1,1,0,0,0,0|1,0,0]=3 993 B7R0.16 CC(C)[C@@H](C(=O)O)O TS32326 [1,1,0,0,0,0|1,0,0]=3 994 B7R0.16 CC(C)[C@H](C(=O)O)Br TS14723 [1,1,0,0,0,0|1,0,0]=3 995 B7R0.16 CC(C)[C@H](C(=O)O)Cl TS37074 [1,1,0,0,0,0|1,0,0]=3 996 B7R0.16 CC(C)[C@H](C(=O)O)N TS59535 [1,1,0,0,0,0|1,0,0]=3 997 B7R0.16 C[C@@H]([C@@H](C(=O)O)N)N TS51239 [1,1,0,0,0,0|1,0,0]=3 998 B7R0.16 C[C@@H]([C@@H](C(=O)O)N)O TS32386 [1,1,0,0,0,0|1,0,0]=3 999 B7R0.16 C[C@@H]([C@H](C(=O)O)N)N TS51241 [1,1,0,0,0,0|1,0,0]=3 1000 B7R0.16 C[C@@H]([C@H](C(=O)O)N)O TS39862 [1,1,0,0,0,0|1,0,0]=3 1001 B7R0.16 C[C@H]([C@@H](C(=O)N)N)O TS41461 [1,1,0,0,0,0|2,0,0]=4 1002 B7R0.16 C[C@H]([C@@H](C(=O)O)N)N TS51240 [1,1,0,0,0,0|1,0,0]=3 1003 B7R0.16 C[C@H]([C@@H](C(=O)O)N)O TS74521 [1,1,0,0,0,0|1,0,0]=3 1004 B7R0.4 B(CCCCC)(O)O TS01615 [1,1,0,0,0,0|1,0,1]=4 1005 B7R0.4 C(C#N)SCC(=O)O TS36584 [1,1,0,0,0,0|1,0,1]=4 1006 B7R0.4 C(CC(=O)O)CON TS18930 [1,1,0,0,0,0|1,0,0]=3 1007 B7R0.4 C(CCBr)CC(=N)N TS47673 [1,1,0,0,0,0|2,0,0]=4 1008 B7R0.4 C(CCBr)CC(=O)Cl TS71477 [1,1,0,0,0,0|1,0,0]=3 1009 B7R0.4 C(CCBr)CC(=O)O TS14721 [1,1,0,0,0,0|0,0,0]=2 1010 B7R0.4 C(CCCl)CC(=O)Cl TS10542 [1,1,0,0,0,0|1,0,0]=3 1011 B7R0.4 C(CCCl)CC(=O)O TS06138 [1,1,0,0,0,0|0,0,0]=2 1012 B7R0.4 C(CCN)CC(=O)O TS04661 [1,1,0,0,0,0|0,0,0]=2 1013 B7R0.4 C(CCN)CC(=O)O TS41314 [1,1,0,0,0,0|0,0,0]=2 1014 B7R0.4 C(CCl)OCC(=O)O TS37248 [1,1,0,0,0,0|1,0,0]=3 1015 B7R0.4 C(CNCC(=O)O)N TS32336 [1,1,0,0,0,0|1,0,0]=3 1016 B7R0.4 C(COC(=O)Cl)CCl TS93963 [1,1,0,0,0,0|2,0,0]=4 1017 B7R0.4 C(COCC(=O)N)O TS32389 [1,1,0,0,0,0|2,0,0]=4 1018 B7R0.4 C=CCCCC(=O)O TS04449 [1,1,0,0,0,0|0,0,1]=3 1019 B7R0.4 C=CCNCC(=O)O TS41063 [1,1,0,0,0,0|0,0,2]=4 1020 B7R0.4 CC(=O)CCCC#N TS04252 [1,1,0,0,0,0|1,0,1]=4 1021 B7R0.4 CC(=O)CCCCBr TS47671 [1,1,0,0,0,0|1,0,0]=3 1022 B7R0.4 CC(=O)CCCCCl TS05947 [1,1,0,0,0,0|1,0,0]=3 1023 B7R0.4 CC(=O)OCCCCl TS06130 [1,1,0,0,0,0|2,0,0]=4 1024 B7R0.4 CC(=O)OCCOC TS32328 [1,1,0,0,0,0|2,0,0]=4 1025 B7R0.4 CC(CCCCO)O TS04744 [1,1,0,0,0,0|1,0,1]=4 1026 B7R0.4 CCC=CCC(=O)O TS04425 [1,1,0,0,0,0|0,0,1]=3 1027 B7R0.4 CCCC#CC(=O)C TS31834 [1,1,0,0,0,0|1,0,1]=4 1028 B7R0.4 CCCC#CC(=O)O TS31912 [1,1,0,0,0,0|0,0,1]=3 1029 B7R0.4 CCCC=CC(=O)C TS31936 [1,1,0,0,0,0|1,0,1]=4 1030 B7R0.4 CCCC=CC(=O)O TS59547 [1,1,0,0,0,0|0,0,1]=3 1031 B7R0.4 CCCCC=C(C)C TS04347 [1,1,0,0,0,0|2,0,0]=4 1032 B7R0.4 CCCCCC(=C)C TS04340 [1,1,0,0,0,0|2,0,0]=4 1033 B7R0.4 CCCCCC(=O)C TS32098 [1,1,0,0,0,0|1,0,0]=3 1034 B7R0.4 CCCCCC(=O)Cl TS05948 [1,1,0,0,0,0|1,0,0]=3 1035 B7R0.4 CCCCCC(=O)N TS32152 [1,1,0,0,0,0|1,0,0]=3 1036 B7R0.4 CCCCCC(=O)O TS32204 [1,1,0,0,0,0|0,0,0]=2 1037 B7R0.4 CCCCCC(=O)[O-] TS37174 [1,1,0,0,0,0|0,0,1]=3 1038 B7R0.4 CCCCCC(=O)[O-] TS58596 [1,1,0,0,0,0|0,0,1]=3 1039 B7R0.4 CCCCCC(C)O TS32255 [1,1,0,0,0,0|1,0,1]=4 1040 B7R0.4 CCCCC[C@@H](C)O TS04622 [1,1,0,0,0,0|1,0,1]=4 1041 B7R0.4 CCCCC[C@H](C)O TS32248 [1,1,0,0,0,0|1,0,1]=4 1042 B7R0.4 CCCCC[N+](=O)[O-] TS04659 [1,1,0,0,0,0|1,0,1]=4 1043 B7R0.4 CCCCNC(=O)C TS32171 [1,1,0,0,0,0|1,0,0]=3 1044 B7R0.4 CCCCNC(=O)N TS04607 [1,1,0,0,0,0|1,0,0]=3 1045 B7R0.4 CCCCNC(=S)N TS05781 [1,1,0,0,0,0|1,1,0]=4 1046 B7R0.4 CCCCOC(=O)C TS32218 [1,1,0,0,0,0|1,0,0]=3 1047 B7R0.4 CCCCOC(=O)Cl TS16538 [1,1,0,0,0,0|1,0,0]=3 1048 B7R0.4 CCCCOC(=O)N TS04660 [1,1,0,0,0,0|1,0,0]=3 1049 B7R0.4 CCCCOC(=S)C TS05777 [1,1,0,0,0,0|1,1,0]=4 1050 B7R0.4 CCCCON(=O)=O TS32384 [1,1,0,0,0,0|1,0,1]=4 1051 B7R0.4 CCCNCC(=O)O TS04670 [1,1,0,0,0,0|0,0,0]=2 1052 B7R0.4 CCCOCC(=O)O TS32314 [1,1,0,0,0,0|0,0,0]=2 1053 B7R0.4 CCCOCC(C)O TS04740 [1,1,0,0,0,0|1,0,1]=4 1054 B7R0.4 CCCSCC(=O)O TS05921 [1,1,0,0,0,0|0,0,0]=2 1055 B7R0.4 CCOC=CC(=O)O TS32181 [1,1,0,0,0,0|0,0,2]=4 1056 B7R0.4 CCOCCC(=O)C TS04589 [1,1,0,0,0,0|1,0,0]=3 1057 B7R0.4 CCOCCC(=O)O TS32325 [1,1,0,0,0,0|0,0,0]=2 1058 B7R0.4 CNCCCC(=O)O TS41308 [1,1,0,0,0,0|0,0,0]=2 1059 B7R0.4 COCCOC(=O)Cl TS37247 [1,1,0,0,0,0|2,0,0]=4 1060 B7R0.4 C[C@H](CCCCO)O TS04737 [1,1,0,0,0,0|1,0,1]=4 1061 B7R0.6 C(CC(=O)O)C(=O)N TS32275 [1,1,0,0,0,0|1,0,1]=4 1062 B7R0.6 C(CC(=O)O)C(=O)O TS04698 [1,1,0,0,0,0|1,0,1]=4 1063 B7R0.6 C(CC(=O)O)C(=O)O TS79519 [1,1,0,0,0,0|1,0,1]=4 1064 B7R0.6 C(C[N+](=O)[O-])C(=O)O TS32372 [1,1,0,0,0,0|2,0,0]=4 1065 B7R0.6 CC(=C)CCC(=O)C TS04310 [1,1,0,0,0,0|1,0,1]=4 1066 B7R0.6 CC(=CCC(=O)O)C TS04452 [1,1,0,0,0,0|0,0,2]=4 1067 B7R0.6 CC(=O)CCC(=O)C TS00680 [1,1,0,0,0,0|1,0,1]=4 1068 B7R0.6 CC(=O)CCC(=O)O TS64917 [1,1,0,0,0,0|0,0,1]=3 1069 B7R0.6 CC(=O)NCC(=O)O TS33214 [1,1,0,0,0,0|1,0,1]=4 1070 B7R0.6 CC(=O)OCC(=O)O TS04693 [1,1,0,0,0,0|1,0,1]=4 1071 B7R0.6 CC(C)C=CC(=O)O TS04440 [1,1,0,0,0,0|0,0,2]=4 1072 B7R0.6 CC(C)CCC(=C)C TS31967 [1,1,0,0,0,0|2,0,0]=4 1073 B7R0.6 CC(C)CCC(=O)C TS32095 [1,1,0,0,0,0|1,0,0]=3 1074 B7R0.6 CC(C)CCC(=O)Cl TS05954 [1,1,0,0,0,0|1,0,0]=3 1075 B7R0.6 CC(C)CCC(=O)O TS32208 [1,1,0,0,0,0|0,0,0]=2 1076 B7R0.6 CC(C)CCC(C)O TS32237 [1,1,0,0,0,0|1,0,1]=4 1077 B7R0.6 CC(C)CNC(=O)N TS04600 [1,1,0,0,0,0|2,0,0]=4 1078 B7R0.6 CC(C)COC(=O)C TS04598 [1,1,0,0,0,0|2,0,0]=4 1079 B7R0.6 CC(C)COC(=O)Cl TS74510 [1,1,0,0,0,0|2,0,0]=4 1080 B7R0.6 CC(C)COC(=O)N TS32285 [1,1,0,0,0,0|2,0,0]=4 1081 B7R0.6 CC(C)OCC(=O)O TS04716 [1,1,0,0,0,0|1,0,0]=3 1082 B7R0.6 CC(CCC(=C)C)O TS32103 [1,1,0,0,0,0|2,0,0]=4 1083 B7R0.6 CC(CCC(=O)Cl)Cl TS10541 [1,1,0,0,0,0|1,0,0]=3 1084 B7R0.6 CC(CCC(C)O)O TS04747 [1,1,0,0,0,0|1,0,1]=4 1085 B7R0.6 CC(COC(=O)C)O TS32324 [1,1,0,0,0,0|2,0,0]=4 1086 B7R0.6 C[S+](C)CCC(=O)O TS12940 [1,1,0,0,0,0|1,0,0]=3 1087 B7R0.6 C[S+](C)CCC(=O)O TS21843 [1,1,0,0,0,0|1,0,0]=3 1088 B7R0.6 C[S+](C)CCC(=O)[O-] TS39378 [1,1,0,0,0,0|1,0,1]=4 1089 B7R0.8 C(CN)CP(=O)(O)O TS02668 [1,1,0,0,0,0|2,0,0]=4 1090 B7R0.8 C(CN)CS(=O)(=O)O TS37300 [1,1,0,0,0,0|2,0,0]=4 1091 B7R0.8 C(CP(=O)(O)O)CBr TS38363 [1,1,0,0,0,0|2,0,0]=4 1092 B7R0.8 CCCCC(C)(C)O TS04619 [1,1,0,0,0,0|1,0,1]=4 1093 B7R0.8 CCCCP(=O)(O)O TS06222 [1,1,0,0,0,0|1,0,0]=3 1094 B7R0.8 CCCCS(=O)(=O)Cl TS33236 [1,1,0,0,0,0|1,0,1]=4 1095 B7R0.8 CCCCS(=O)(=O)[O-] TS11213 [1,1,0,0,0,0|1,0,1]=4 1096 B7R0.8 CCCC[Sn](O)(O)Cl TS62173 [1,1,0,0,0,0|1,0,1]=4 1097 B7R0.8 CNCCS(=O)(=O)O TS01940 [1,1,0,0,0,0|2,0,0]=4 1098 B7R0.8 CP(=O)(CCCN)O TS13406 [1,1,0,0,0,0|2,0,0]=4 1099 B7R0.8 CP(=O)(CCCN)O TS37084 [1,1,0,0,0,0|2,0,0]=4 1100 B9R0.4 CCCCC(C)CC(=O)O TS40195 [0,1,0,0,0,1|0,0,0]=2 1101 B9R0.4 CCCCC(CC(=O)O)O TS40420 [0,1,0,0,0,1|1,0,0]=3 1102 B9R0.4 CCCC[C@@H](C)CC(=O)O TS40197 [0,1,0,0,0,1|0,0,0]=2 1103 B9R0.4 CCCC[C@H](C)CC(=O)O TS40208 [0,1,0,0,0,1|0,0,0]=2 1104 B9R0.4 CCOCC(C)OC(=O)C TS40411 [0,1,0,0,0,1|1,0,0]=3 1105 B9R0.4 CSCC[C@@H](CC(=O)O)N TS37818 [0,1,0,0,0,1|1,0,0]=3 1106 B9R0.6 CCCC(C(C(=O)O)N)F TS07562 [0,1,0,0,0,1|1,0,0]=3 1107 B9R0.6 CCC[C@@H]([C@H](C(=O)O)N)O TS07320 [0,1,0,0,0,1|1,0,0]=3 1108 B9R0.6 CCC[C@H]([C@@H](C(=O)O)N)O TS07317 [0,1,0,0,0,1|1,0,0]=3 1109 B9R0.6 CCO[C@@H](C)[C@@H](C(=O)O)N TS07315 [0,1,0,0,0,1|1,0,0]=3 1110 B9R0.14 CCCC(C=C)OC(=O)C TS06697 [0,1,0,0,0,1|1,0,1]=4 1111 B9R0.14 CCCC(CC)CC(=O)O TS40205 [0,1,0,0,0,1|0,0,0]=2 1112 B9R0.23 CC[C@H](C)[C@@H](CC(=O)O)N TS48155 [0,1,0,0,0,1|1,0,0]=3 1113 B9R0.23 C[C@@H](CC(=O)O)C(=O)OC TS07158 [0,1,0,0,0,1|1,0,1]=4 1114 B9R0.34 CCC(=O)OC(C)COC TS40422 [0,1,0,0,0,1|2,0,0]=4 1115 B9R0.34 CCCC(=O)CC(=O)OC TS08578 [0,1,0,0,0,1|1,0,1]=4 1116 B9R0.34 CCCC(CC(=O)OC)O TS40426 [0,1,0,0,0,1|1,0,0]=3 1117 B9R0.53 CC(C)CC(C)CC(=O)C TS37641 [0,1,0,0,0,1|1,0,0]=3 1118 B9R0.53 CC(C)C[C@@H](CC(=O)O)N TS40318 [0,1,0,0,0,1|1,0,0]=3 1119 B9R0.53 CC(C)C[C@@H](CC(=O)O)N TS48165 [0,1,0,0,0,1|1,0,0]=3 1120 B9R0.53 CC(C)OC(C)NC(=O)C TS40319 [0,1,0,0,0,1|2,0,0]=4 1121 B9R0.53 CC(CC(=O)O)CC(=O)O TS02847 [0,1,0,0,0,1|1,0,1]=4 1122 B9R0.58 CCCC(C)(C)CC(=O)O TS06985 [0,1,0,0,0,1|0,0,0]=2 1123 B9R0.58 CCCC(C)(CC(=O)O)O TS40424 [0,1,0,0,0,1|0,0,0]=2 1124 B9R0.27 C([C@@H]([C@H](C(=O)CO)O)O)O TS07645 [0,2,0,0,0,0|2,0,0]=4 1125 B9R0.27 C([C@H]([C@@H](C(=O)CO)O)O)O TS07644 [0,2,0,0,0,0|2,0,0]=4 1126 B9R0.27 C([C@H]([C@H](C(=O)CO)O)O)O TS07641 [0,2,0,0,0,0|2,0,0]=4 1127 B9R0.27 CC(C(=O)OC)C(=O)OC TS55815 [0,2,0,0,0,0|1,0,1]=4 1128 B9R0.27 CCC(=O)C(C(=O)OC)F TS07403 [0,2,0,0,0,0|1,0,1]=4 1129 B9R0.27 CC[C@H](C)[C@@H](C(=O)OC)N TS07103 [0,2,0,0,0,0|1,0,0]=3 1130 B9R0.27 CC[C@H](C)[C@@H](C(=O)OC)N TS16615 [0,2,0,0,0,0|1,0,0]=3 1131 B9R0.32 CC(C)(C(C(=O)O)Br)OC TS21057 [0,2,0,0,0,0|2,0,0]=4 1132 B9R0.32 CC(C)([C@@H](C(=O)O)N)OC TS07322 [0,2,0,0,0,0|2,0,0]=4 1133 B9R0.79 CC(C(C(=O)O)N)C(=O)O TS40502 [0,2,0,0,0,0|1,0,1]=4 1134 B9R0.79 CC(C(C)C(=O)O)C(=O)O TS40369 [0,2,0,0,0,0|1,0,1]=4 1135 B9R0.79 CC(C)[C@@H]([C@@H](C(=O)O)N)O TS40512 [0,2,0,0,0,0|1,0,0]=3 1136 B9R0.79 CC(C)[C@@H]([C@H](C(=O)O)N)O TS40515 [0,2,0,0,0,0|1,0,0]=3 1137 B9R0.79 CC(C)[C@H]([C@@H](C(=O)O)N)O TS59849 [0,2,0,0,0,0|1,0,0]=3 1138 B9R0.79 CC(C)[C@H]([C@H](C(=O)O)N)O TS07319 [0,2,0,0,0,0|1,0,0]=3 1139 B9R0.79 C[C@H]([C@H](C)C(=O)O)C(=O)O TS40375 [0,2,0,0,0,0|1,0,1]=4 1140 B9R0.8 CCCCC(C(=O)OC)Br TS20685 [0,2,0,0,0,0|1,0,0]=3 1141 B9R0.8 CCCCC(C(=O)OC)Br TS93880 [0,2,0,0,0,0|1,0,0]=3 1142 B9R0.8 CCCCC(C(=O)OC)N TS48157 [0,2,0,0,0,0|1,0,0]=3 1143 B9R0.8 CCCC[C@@H](C(=O)OC)N TS48152 [0,2,0,0,0,0|1,0,0]=3 1144 B9R0.8 COC(=O)C(CCCBr)Br TS39897 [0,2,0,0,0,0|1,0,0]=3 1145 B9R0.8 COC(=O)C(CCSC)N TS37822 [0,2,0,0,0,0|1,0,0]=3 1146 B9R0.8 COC(=O)[C@@H](CCSC)N TS37817 [0,2,0,0,0,0|1,0,0]=3 1147 B9R0.8 COC(=O)[C@H](CCCN)N TS49564 [0,2,0,0,0,0|1,0,0]=3 1148 B9R0.8 COC(=O)[C@H](CCSC)N TS07678 [0,2,0,0,0,0|1,0,0]=3 1149 B9R0.8 CSCCC(C(=NO)O)N TS11914 [0,2,0,0,0,0|1,0,1]=4 1150 B9R0.35 CCC=C(C)C(=O)OCC TS37603 [0,2,0,0,0,0|0,0,2]=4 1151 B9R0.35 CCCC(=O)C(=O)OCC TS85095 [0,2,0,0,0,0|1,0,1]=4 1152 B9R0.35 CCCC(C(=O)CCC)O TS40202 [0,2,0,0,0,0|2,0,0]=4 1153 B9R0.35 CCCC(C(=O)OCC)Br TS20692 [0,2,0,0,0,0|1,0,0]=3 1154 B9R0.35 CCCC(C(=O)OCC)O TS40414 [0,2,0,0,0,0|1,0,0]=3 1155 B9R0.35 CCCC(C)C(=O)CCC TS06752 [0,2,0,0,0,0|1,0,0]=3 1156 B9R0.35 CCCC(C)C(=O)OCC TS06992 [0,2,0,0,0,0|0,0,0]=2 1157 B9R0.35 CCCC(C)C(CCC)O TS07017 [0,2,0,0,0,0|1,0,1]=4 1158 B9R0.35 CCC[C@@H](C(=O)OCC)N TS48149 [0,2,0,0,0,0|1,0,0]=3 1159 B9R0.35 CCOC(=O)C(C)C=CC TS37595 [0,2,0,0,0,0|0,0,2]=4 1160 B9R0.35 CCOC(=O)C(C)SSC TS14672 [0,2,0,0,0,0|2,0,0]=4 1161 B9R0.35 CCOC(=O)C(CCBr)Br TS64882 [0,2,0,0,0,0|2,0,0]=4 1162 B9R0.35 CCOC(C(=O)OCC)Cl TS12302 [0,2,0,0,0,0|2,0,0]=4 1163 B9R0.35 CCOC(C(=O)OCC)O TS07404 [0,2,0,0,0,0|2,0,0]=4 1164 B9R0.35 CCOC(C)C(=O)OCC TS40412 [0,2,0,0,0,0|1,0,0]=3 1165 B9R0.3 CCCCC(N)P(=O)(O)O TS48716 [0,2,0,0,0,0|2,0,0]=4 1166 B9R0.7 C(CC(=O)N)C(C(=O)O)N TS07181 [0,2,0,0,0,0|1,0,1]=4 1167 B9R0.7 C(CC(=O)N)[C@@H](C(=O)O)N TS74515 [0,2,0,0,0,0|1,0,1]=4 1168 B9R0.7 C(CC(=O)N)[C@H](C(=O)O)N TS34574 [0,2,0,0,0,0|1,0,1]=4 1169 B9R0.7 C(CC(=O)O)C(C(=O)O)N TS11984 [0,2,0,0,0,0|1,0,1]=4 1170 B9R0.7 C(CC(=O)O)C(C(=O)O)N TS15184 [0,2,0,0,0,0|1,0,1]=4 1171 B9R0.7 C(CC(=O)O)C(C(=O)O)N TS94015 [0,2,0,0,0,0|1,0,1]=4 1172 B9R0.7 C(CC(=O)O)[C@@H](C(=O)O)N TS15182 [0,2,0,0,0,0|1,0,1]=4 1173 B9R0.7 C(CS(=O)O)[C@@H](C(=O)O)N TS12380 [0,2,0,0,0,0|2,0,0]=4 1174 B9R0.7 C(CS(=O)O)[C@H](C(=O)O)N TS12381 [0,2,0,0,0,0|2,0,0]=4 1175 B9R0.7 CC(C(=O)O)NCC(=O)O TS15185 [0,2,0,0,0,0|1,0,1]=4 1176 B9R0.7 CC(C(=O)O)ON=C(C)C TS07073 [0,2,0,0,0,0|1,0,1]=4 1177 B9R0.7 CC(C)CCC(C(=O)O)N TS07102 [0,2,0,0,0,0|1,0,0]=3 1178 B9R0.7 CC(CCC(=O)O)C(=O)O TS07157 [0,2,0,0,0,0|0,0,1]=3 1179 B9R0.7 CC(CSC(=O)C)C(=O)Cl TS48020 [0,2,0,0,0,0|1,0,1]=4 1180 B9R0.7 CS(=O)CCC(C(=O)O)N TS42911 [0,2,0,0,0,0|1,0,0]=3 1181 B9R0.7 CS(=O)CCC(C(=O)O)N TS93808 [0,2,0,0,0,0|1,0,0]=3 1182 B9R0.7 CS(=O)CC[C@@H](C(=O)O)N TS42914 [0,2,0,0,0,0|1,0,0]=3 1183 B9R0.7 C[C@H](CCC(=O)O)C(=O)O TS07161 [0,2,0,0,0,0|0,0,1]=3 1184 B9R0.7 C[C@H](CC[N+](=O)[O-])C(=O)O TS40496 [0,2,0,0,0,0|1,0,0]=3 1185 B9R0.7 C[S+](C)CC[C@@H](C(=O)O)N TS61973 [0,2,0,0,0,0|1,0,0]=3 1186 B9R0.13 C(CC(C(=O)O)NN)CN TS15192 [0,2,0,0,0,0|1,0,0]=3 1187 B9R0.13 CCCCC(CC)C(=C)C TS06532 [0,2,0,0,0,0|2,0,0]=4 1188 B9R0.13 CCCCC(CC)C(=O)O TS06981 [0,2,0,0,0,0|0,0,0]=2 1189 B9R0.13 CCCCC(CC)C(=O)[O-] TS28139 [0,2,0,0,0,0|0,0,1]=3 1190 B9R0.13 CCCCC(CC)C(=O)[O-] TS39790 [0,2,0,0,0,0|0,0,1]=3 1191 B9R0.13 CCCCC(CC)C(=O)[O-] TS40834 [0,2,0,0,0,0|0,0,1]=3 1192 B9R0.13 CCCCC(CC)C(=O)[O-] TS48322 [0,2,0,0,0,0|0,0,1]=3 1193 B9R0.13 CCCCC(CC)C(=O)[O-] TS63429 [0,2,0,0,0,0|0,0,1]=3 1194 B9R0.13 CCCCC(CC)C(=O)[O-] TS64479 [0,2,0,0,0,0|0,0,1]=3 1195 B9R0.13 CCCCC(CC)C(=O)[O-] TS64807 [0,2,0,0,0,0|0,0,1]=3 1196 B9R0.13 CCCCC(CC)C(=O)[O-] TS66962 [0,2,0,0,0,0|0,0,1]=3 1197 B9R0.13 CCCCC(CC)C(=O)[O-] TS73340 [0,2,0,0,0,0|0,0,1]=3 1198 B9R0.13 CCCCC(CC)C(=O)[O-] TS73382 [0,2,0,0,0,0|0,0,1]=3 1199 B9R0.13 CCCCC(CC)C(=O)[O-] TS73419 [0,2,0,0,0,0|0,0,1]=3 1200 B9R0.13 CCCCC(CC)C(=O)[O-] TS76447 [0,2,0,0,0,0|0,0,1]=3 1201 B9R0.13 CCCCC(CC)C(=O)[O-] TS81006 [0,2,0,0,0,0|0,0,1]=3 1202 B9R0.13 CCCCC(CC)C(=O)[O-] TS82968 [0,2,0,0,0,0|0,0,1]=3 1203 B9R0.13 CCCCC(CC)C(=O)[O-] TS83145 [0,2,0,0,0,0|0,0,1]=3 1204 B9R0.13 CCCCC(CC)C(=O)[O-] TS83453 [0,2,0,0,0,0|0,0,1]=3 1205 B9R0.13 CCCCC(CC)C(=O)[O-] TS84114 [0,2,0,0,0,0|0,0,1]=3 1206 B9R0.13 CCCCC(CC)C(=O)[O-] TS84290 [0,2,0,0,0,0|0,0,1]=3 1207 B9R0.13 CCCCC(CC)C(C)O TS07024 [0,2,0,0,0,0|1,0,1]=4 1208 B9R0.13 CCCC[C@@H](C(=O)O)NC TS40325 [0,2,0,0,0,0|0,0,0]=2 1209 B9R0.13 CCCC[C@H](CO)C(=O)O TS40421 [0,2,0,0,0,0|0,0,0]=2 1210 B9R0.42 CC(C(=O)O)NC(=O)CCl TS12101 [0,2,0,0,0,0|1,0,1]=4 1211 B9R0.42 CC(C(=O)O)NC(=O)CN TS40386 [0,2,0,0,0,0|1,0,1]=4 1212 B9R0.42 CCC(C)CC(C)C(=O)O TS06984 [0,2,0,0,0,0|0,0,0]=2 1213 B9R0.42 CNC(=O)C[C@H](C(=O)O)N TS07177 [0,2,0,0,0,0|1,0,1]=4 1214 B9R0.42 COC(=O)CC(C(=O)O)N TS39257 [0,2,0,0,0,0|1,0,1]=4 1215 B9R0.42 COC(=O)CC(C(=O)O)O TS93995 [0,2,0,0,0,0|1,0,1]=4 1216 B9R0.42 COC(=O)C[C@@H](C(=O)O)N TS56172 [0,2,0,0,0,0|1,0,1]=4 1217 B9R0.42 COC(=O)C[C@@H](C(=O)O)N TS64913 [0,2,0,0,0,0|1,0,1]=4 1218 B9R0.42 COC(=O)C[C@H](C(=O)O)N TS40498 [0,2,0,0,0,0|1,0,1]=4 1219 B9R0.42 C[C@@H](C(=O)O)NC(=O)CCl TS12103 [0,2,0,0,0,0|1,0,1]=4 1220 B9R0.42 C[C@@H](C(=O)O)NC(=O)CN TS40388 [0,2,0,0,0,0|1,0,1]=4 1221 B9R0.42 C[C@H](C(=O)O)NC(=O)CCl TS42959 [0,2,0,0,0,0|1,0,1]=4 1222 B9R0.42 C[C@H](C(=O)O)NC(=O)CN TS07182 [0,2,0,0,0,0|1,0,1]=4 1223 B9R0.47 C#CCSC[C@@H](C(=O)O)N TS42069 [0,2,0,0,0,0|1,0,1]=4 1224 B9R0.47 C(CCBr)CC(C(=O)O)Br TS74394 [0,2,0,0,0,0|1,0,0]=3 1225 B9R0.47 C(CCN)CC(C(=O)O)N TS39859 [0,2,0,0,0,0|1,0,0]=3 1226 B9R0.47 C(CCN)CC(C(=O)O)N TS49566 [0,2,0,0,0,0|1,0,0]=3 1227 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS01964 [0,2,0,0,0,0|1,0,0]=3 1228 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS07239 [0,2,0,0,0,0|1,0,0]=3 1229 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS16616 [0,2,0,0,0,0|1,0,0]=3 1230 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS20155 [0,2,0,0,0,0|1,0,0]=3 1231 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS34096 [0,2,0,0,0,0|1,0,0]=3 1232 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS49563 [0,2,0,0,0,0|1,0,0]=3 1233 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS54315 [0,2,0,0,0,0|1,0,0]=3 1234 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS74520 [0,2,0,0,0,0|1,0,0]=3 1235 B9R0.47 C(CCN)C[C@@H](C(=O)O)N TS92968 [0,2,0,0,0,0|1,0,0]=3 1236 B9R0.47 C(CCN)C[C@H](C(=O)O)N TS07236 [0,2,0,0,0,0|1,0,0]=3 1237 B9R0.47 C(CCO)CC(C(=O)O)N TS07321 [0,2,0,0,0,0|1,0,0]=3 1238 B9R0.47 C(CCO)C[C@@H](C(=O)O)N TS40513 [0,2,0,0,0,0|1,0,0]=3 1239 B9R0.47 C(COC[C@@H](C(=O)O)N)N TS15392 [0,2,0,0,0,0|1,0,0]=3 1240 B9R0.47 C(CSC[C@@H](C(=O)O)N)N TS38025 [0,2,0,0,0,0|1,0,0]=3 1241 B9R0.47 C(CSC[C@@H](C(=O)O)N)O TS42913 [0,2,0,0,0,0|1,0,0]=3 1242 B9R0.47 C(CSC[C@H](C(=O)O)N)O TS42912 [0,2,0,0,0,0|1,0,0]=3 1243 B9R0.47 C=CCCCC(C(=O)O)N TS06870 [0,2,0,0,0,0|1,0,0]=3 1244 B9R0.47 C=CCCC[C@@H](C(=O)O)N TS06866 [0,2,0,0,0,0|1,0,0]=3 1245 B9R0.47 C=CCSCC(C(=O)O)N TS11429 [0,2,0,0,0,0|1,0,1]=4 1246 B9R0.47 CCCCCC(C(=O)O)Br TS20690 [0,2,0,0,0,0|1,0,0]=3 1247 B9R0.47 CCCCCC(C(=O)O)N TS07110 [0,2,0,0,0,0|1,0,0]=3 1248 B9R0.47 CCCCCC(C)C(=O)O TS40214 [0,2,0,0,0,0|0,0,0]=2 1249 B9R0.47 CCSCCC(C(=O)O)N TS39380 [0,2,0,0,0,0|1,0,0]=3 1250 B9R0.47 CCSCC[C@@H](C(=O)O)N TS42612 [0,2,0,0,0,0|1,0,0]=3 1251 B9R0.47 CCSCC[C@H](C(=O)O)N TS42611 [0,2,0,0,0,0|1,0,0]=3 1252 B9R0.51 CC(C)(CCC=C)C(=O)O TS06715 [0,2,0,0,0,0|0,0,1]=3 1253 B9R0.51 CC(CCCN)(C(=O)O)N TS15069 [0,2,0,0,0,0|0,0,0]=2 1254 B9R0.51 CCCCC(C)(C)C(=O)O TS06986 [0,2,0,0,0,0|0,0,0]=2 1255 B9R0.11 CC(C)(CC(=O)O)C(=O)O TS39624 [0,2,0,0,0,0|1,0,1]=4 1256 B9R0.11 CC(C)CC(C)(C(=O)O)N TS40321 [0,2,0,0,0,0|0,0,0]=2 1257 B9R0.11 CC(C)CC(C)(C)C(=O)C TS06755 [0,2,0,0,0,0|1,0,0]=3 1258 B9R0.11 CC(C)C[C@@](C)(C(=O)O)N TS40326 [0,2,0,0,0,0|0,0,0]=2 1259 B9R0.11 CC(CC(=O)O)(C(=O)O)N TS40505 [0,2,0,0,0,0|1,0,1]=4 1260 B9R0.11 C[C@@](CC(=O)O)(C(=O)O)N TS40504 [0,2,0,0,0,0|1,0,1]=4 1261 B9R0.11 C[C@](CC(=O)O)(C(=O)O)N TS40506 [0,2,0,0,0,0|1,0,1]=4 1262 B9R0.74 CCCC(C)(CC)C(=O)O TS40196 [0,2,0,0,0,0|0,0,0]=2 1263 B9R0.10 CC(C)CC(N)P(=O)(O)O TS43189 [0,2,0,0,0,0|2,0,0]=4 1264 B9R0.15 CCCC(=CC=C)C(=O)O TS06475 [0,2,0,0,0,0|0,0,2]=4 1265 B9R0.15 CCCC(=CCC)C(=O)O TS37607 [0,2,0,0,0,0|0,0,1]=3 1266 B9R0.15 CCCC(C=CC)C(=O)O TS37604 [0,2,0,0,0,0|0,0,0]=2 1267 B9R0.15 CCCC(CC=C)C(=O)O TS37614 [0,2,0,0,0,0|0,0,0]=2 1268 B9R0.15 CCCC(CCC)C(=O)N TS40107 [0,2,0,0,0,0|1,0,0]=3 1269 B9R0.15 CCCC(CCC)C(=O)[O-] TS43086 [0,2,0,0,0,0|0,0,1]=3 1270 B9R0.15 CCCC(CCC)C(=O)[O-] TS76446 [0,2,0,0,0,0|0,0,1]=3 1271 B9R0.15 CCOC(C(=O)N)OCC TS65009 [0,2,0,0,0,0|2,0,0]=4 1272 B9R0.33 CCCC(C(=O)C)C(=O)C TS37592 [0,2,0,0,0,0|1,0,0]=3 1273 B9R0.33 CCCC(C(=O)O)C(=O)O TS07159 [0,2,0,0,0,0|0,0,1]=3 1274 B9R0.39 CC(=O)NC(CO)C(=O)O TS40499 [0,2,0,0,0,0|1,0,1]=4 1275 B9R0.39 CC(=O)N[C@@H](CO)C(=O)O TS40508 [0,2,0,0,0,0|1,0,1]=4 1276 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O TS55717 [0,2,0,0,0,0|1,0,1]=4 1277 B9R0.39 CC(C)CC(C(=O)O)NC TS40324 [0,2,0,0,0,0|0,0,0]=2 1278 B9R0.39 CC(C)C[C@@H](C(=O)O)NC TS07105 [0,2,0,0,0,0|0,0,0]=2 1279 B9R0.39 CC[C@H](C(=O)O)NC(=O)C TS07072 [0,2,0,0,0,0|1,0,1]=4 1280 B9R0.39 CNC(CC(=O)O)C(=O)O TS40500 [0,2,0,0,0,0|1,0,1]=4 1281 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O TS40503 [0,2,0,0,0,0|1,0,1]=4 1282 B9R0.57 CC(C)(C)CC(=O)C(=O)O TS06947 [0,2,0,0,0,0|1,0,1]=4 1283 B9R0.57 CC(C)(C)CC(C(=O)O)N TS40315 [0,2,0,0,0,0|1,0,0]=3 1284 B9R0.57 CC(CC(F)(F)F)C(=O)O TS10639 [0,2,0,0,0,0|1,0,0]=3 1285 B7R1.1 C#CC1CCCC1 TS03680 [1,0,0,1,0,0|1,0,1]=4 1286 B7R1.1 C#CC1CCCC1 TS43724 [1,0,0,1,0,0|1,0,1]=4 1287 B7R1.1 C1CC(OC1)C=O TS16819 [1,0,0,1,0,0|1,0,0]=3 1288 B7R1.1 C1CC(OC1)CO TS59435 [1,0,0,1,0,0|1,0,1]=4 1289 B7R1.1 C1CCC(C1)C#N TS03699 [1,0,0,1,0,0|1,0,1]=4 1290 B7R1.1 C1CCC(C1)C=O TS55823 [1,0,0,1,0,0|0,0,0]=2 1291 B7R1.1 C1CCC(C1)CBr TS16535 [1,0,0,1,0,0|1,0,1]=4 1292 B7R1.1 C1CCC(C1)CO TS31527 [1,0,0,1,0,0|0,0,1]=3 1293 B7R1.1 C1CCC(C1)CO TS44787 [1,0,0,1,0,0|0,0,1]=3 1294 B7R1.1 C1CCC(C1)NN TS55828 [1,0,0,1,0,0|2,0,0]=4 1295 B7R1.1 C1CCC(C1)[Mg]Br TS45683 [1,0,0,1,0,0|2,0,0]=4 1296 B7R1.1 C1CCN(C1)C=O TS03825 [1,0,0,1,0,0|1,0,0]=3 1297 B7R1.1 C1CCN(C1)N=O TS03853 [1,0,0,1,0,0|2,0,0]=4 1298 B7R1.1 C1CNCC1CO TS01674 [1,0,0,1,0,0|1,0,1]=4 1299 B7R1.1 C1CNCC1CO TS90843 [1,0,0,1,0,0|1,0,1]=4 1300 B7R1.1 C1CNC[C@@H]1CO TS86165 [1,0,0,1,0,0|1,0,1]=4 1301 B7R1.1 C1CNC[C@@H]1CO TS87755 [1,0,0,1,0,0|1,0,1]=4 1302 B7R1.1 C1CNC[C@H]1CO TS90835 [1,0,0,1,0,0|1,0,1]=4 1303 B7R1.1 C1CNC[C@H]1CO TS91204 [1,0,0,1,0,0|1,0,1]=4 1304 B7R1.1 C1COCC1C=O TS85084 [1,0,0,1,0,0|1,0,0]=3 1305 B7R1.1 C1COCC1CO TS90635 [1,0,0,1,0,0|1,0,1]=4 1306 B7R1.1 C1COC[C@@H]1CO TS90533 [1,0,0,1,0,0|1,0,1]=4 1307 B7R1.1 C1COC[C@H]1CO TS91740 [1,0,0,1,0,0|1,0,1]=4 1308 B7R1.1 C1C[C@@H](NC1)CO TS55885 [1,0,0,1,0,0|1,0,1]=4 1309 B7R1.1 C1C[C@H](NC1)CO TS46675 [1,0,0,1,0,0|1,0,1]=4 1310 B7R1.1 C1C[C@H](NC1)CO TS90617 [1,0,0,1,0,0|1,0,1]=4 1311 B7R1.1 C1C[C@H](OC1)CO TS03948 [1,0,0,1,0,0|1,0,1]=4 1312 B7R1.1 C=CC1CCCC1 TS44110 [1,0,0,1,0,0|1,0,0]=3 1313 B7R1.1 CC=C1CCCC1 TS03729 [1,0,0,1,0,0|1,0,1]=4 1314 B7R1.1 CCC1CCCC1 TS21020 [1,0,0,1,0,0|1,0,1]=4 1315 B7R1.1 CCC1CCCC1 TS21612 [1,0,0,1,0,0|1,0,1]=4 1316 B7R1.1 CCC1CCCC1 TS35071 [1,0,0,1,0,0|1,0,1]=4 1317 B7R1.1 CCC1CCCC1 TS57108 [1,0,0,1,0,0|1,0,1]=4 1318 B7R1.1 CCC1CCCC1 TS57519 [1,0,0,1,0,0|1,0,1]=4 1319 B7R1.1 CCC1CCCC1 TS62096 [1,0,0,1,0,0|1,0,1]=4 1320 B7R1.1 CCC1CCCC1 TS70230 [1,0,0,1,0,0|1,0,1]=4 1321 B7R1.1 CCC1CCCC1 TS70344 [1,0,0,1,0,0|1,0,1]=4 1322 B7R1.1 CCC1CCCC1 TS75798 [1,0,0,1,0,0|1,0,1]=4 1323 B7R1.1 CCC1CCCC1 TS78923 [1,0,0,1,0,0|1,0,1]=4 1324 B7R1.1 CCC1CCCC1 TS80049 [1,0,0,1,0,0|1,0,1]=4 1325 B7R1.1 COC1CCCC1 TS03863 [1,0,0,1,0,0|2,0,0]=4 1326 B7R1.1 CSC1CCCC1 TS04638 [1,0,0,1,0,0|2,0,0]=4 1327 B7R1.1 [C-]#[N+]C1CCCC1 TS03697 [1,0,0,1,0,0|2,0,0]=4 1328 B7R1.2 CC1COC(O1)C TS03942 [1,0,0,1,0,0|1,0,1]=4 1329 B7R1.2 C[C@@H]1CC[C@@H](C1)C TS03800 [1,0,0,1,0,0|1,0,1]=4 1330 B7R1.2 C[C@H]1CC[C@@H](C1)C TS31449 [1,0,0,1,0,0|1,0,1]=4 1331 B7R1.3 C1CC(COC1)Br TS42847 [1,0,0,1,0,0|1,0,1]=4 1332 B7R1.3 C1CC(COC1)I TS44102 [1,0,0,1,0,0|1,0,1]=4 1333 B7R1.3 C1CC(COC1)N TS39962 [1,0,0,1,0,0|1,0,1]=4 1334 B7R1.3 C1CC(COC1)N TS90719 [1,0,0,1,0,0|1,0,1]=4 1335 B7R1.3 C1CC(COC1)O TS59831 [1,0,0,1,0,0|1,0,1]=4 1336 B7R1.3 C1CC=CC(C1)Br TS11359 [1,0,0,1,0,0|2,0,0]=4 1337 B7R1.3 C1CC=CC(C1)Cl TS04653 [1,0,0,1,0,0|2,0,0]=4 1338 B7R1.3 C1CC=CC(C1)O TS59964 [1,0,0,1,0,0|2,0,0]=4 1339 B7R1.3 CC1CCCCC1 TS02317 [1,0,0,1,0,0|1,0,1]=4 1340 B7R1.3 CC1CCCCO1 TS31512 [1,0,0,1,0,0|2,0,0]=4 1341 B7R1.3 CC1CCCNC1 TS70672 [1,0,0,1,0,0|1,0,1]=4 1342 B7R1.3 C[C@@H]1CCCCN1 TS03835 [1,0,0,1,0,0|2,0,0]=4 1343 B7R1.3 C[C@@H]1COCCN1 TS01972 [1,0,0,1,0,0|1,0,1]=4 1344 B7R1.3 C[C@H]1COCCN1 TS46666 [1,0,0,1,0,0|1,0,1]=4 1345 B7R1.4 C1CC(C(=O)C1)Br TS55161 [1,0,0,1,0,0|1,0,0]=3 1346 B7R1.4 C1CC(C(=O)C1)Cl TS04768 [1,0,0,1,0,0|1,0,0]=3 1347 B7R1.4 C1CC(C(C1)O)N TS03905 [1,0,0,1,0,0|1,0,1]=4 1348 B7R1.4 C1CNC(=O)C1N TS94857 [1,0,0,1,0,0|2,0,0]=4 1349 B7R1.4 C1CNC(=O)C1O TS02803 [1,0,0,1,0,0|2,0,0]=4 1350 B7R1.4 C1CNC(=O)[C@H]1O TS31546 [1,0,0,1,0,0|2,0,0]=4 1351 B7R1.4 C1COC(=O)C1Br TS65029 [1,0,0,1,0,0|2,0,0]=4 1352 B7R1.4 C1COC(=O)C1O TS70622 [1,0,0,1,0,0|2,0,0]=4 1353 B7R1.4 C1COC(=O)[C@@H]1N TS06210 [1,0,0,1,0,0|2,0,0]=4 1354 B7R1.4 C1COC(=O)[C@H]1N TS37131 [1,0,0,1,0,0|2,0,0]=4 1355 B7R1.4 C1CSC(=O)C1N TS41321 [1,0,0,1,0,0|2,0,0]=4 1356 B7R1.4 C1CSC(=O)[C@H]1N TS41320 [1,0,0,1,0,0|2,0,0]=4 1357 B7R1.4 C1C[C@@H]([C@H](C1)O)N TS59451 [1,0,0,1,0,0|1,0,1]=4 1358 B7R1.4 C1C[C@@H]([C@H](C1)O)O TS03951 [1,0,0,1,0,0|1,0,1]=4 1359 B7R1.4 C1C[C@H]([C@@H](C1)O)N TS94575 [1,0,0,1,0,0|1,0,1]=4 1360 B7R1.4 C1C[C@H]([C@@H](C1)O)O TS03935 [1,0,0,1,0,0|1,0,1]=4 1361 B7R1.4 C1C[C@H]([C@H](C1)O)N TS55819 [1,0,0,1,0,0|1,0,1]=4 1362 B7R1.4 C1C[C@H]([C@H](C1)O)O TS03956 [1,0,0,1,0,0|1,0,1]=4 1363 B7R1.4 CC1=C(CCC1)C TS03727 [1,0,0,1,0,0|1,0,1]=4 1364 B7R1.4 CC1=CCCC1=O TS31367 [1,0,0,1,0,0|0,0,2]=4 1365 B7R1.4 CC1C(=O)CCO1 TS31501 [1,0,0,1,0,0|1,0,0]=3 1366 B7R1.4 CC1C(=O)CCS1 TS04612 [1,0,0,1,0,0|1,0,0]=3 1367 B7R1.4 CC1CCC=C1C TS31386 [1,0,0,1,0,0|1,0,1]=4 1368 B7R1.4 CC1CCNC1=O TS70662 [1,0,0,1,0,0|1,0,0]=3 1369 B7R1.4 CC1CCOC1=O TS59696 [1,0,0,1,0,0|1,0,0]=3 1370 B7R1.4 CN1CCCC1=O TS46986 [1,0,0,1,0,0|1,0,0]=3 1371 B7R1.4 C[C@@H]1CCC[C@@H]1C TS03788 [1,0,0,1,0,0|1,0,1]=4 1372 B7R1.4 C[C@@H]1CCC[C@H]1C TS03797 [1,0,0,1,0,0|1,0,1]=4 1373 B7R1.6 C1C(CO1)CCO TS86834 [1,0,0,1,0,0|1,0,1]=4 1374 B7R1.6 CCNC1COC1 TS86473 [1,0,0,1,0,0|1,0,1]=4 1375 B7R1.6 CNCC1COC1 TS92157 [1,0,0,1,0,0|1,0,1]=4 1376 B7R1.10 C1C(CC1Cl)CO TS91726 [1,0,0,1,0,0|1,0,1]=4 1377 B7R1.10 C1C(CC1N)CO TS87423 [1,0,0,1,0,0|1,0,1]=4 1378 B7R1.10 C1C(CC1N)CO TS88341 [1,0,0,1,0,0|1,0,1]=4 1379 B7R1.10 C1[C@@H](C[C@@H]1CO)N TS87875 [1,0,0,1,0,0|1,0,1]=4 1380 B7R1.10 C1[C@@H](C[C@@H]1CO)N TS89745 [1,0,0,1,0,0|1,0,1]=4 1381 B7R1.10 C1[C@@H](C[C@H]1CO)N TS87600 [1,0,0,1,0,0|1,0,1]=4 1382 B7R1.10 C1[C@@H](C[C@H]1CO)N TS91749 [1,0,0,1,0,0|1,0,1]=4 1383 B7R1.21 CCCC1(CO1)C TS03866 [1,0,0,1,0,0|0,0,1]=3 1384 B7R1.22 CC(=NO)C1CC1 TS03823 [1,0,0,1,0,0|1,0,1]=4 1385 B7R1.22 CCC(C)C1CC1 TS03799 [1,0,0,1,0,0|1,0,1]=4 1386 B7R1.25 C1CC(C1)(CO)N TS87105 [1,0,0,1,0,0|1,0,1]=4 1387 B7R1.25 CC1(CCC1)CN TS85798 [1,0,0,1,0,0|1,0,1]=4 1388 B7R1.25 CC1(COC1)C=O TS91628 [1,0,0,1,0,0|1,0,0]=3 1389 B7R1.25 CC1(COC1)CO TS70664 [1,0,0,1,0,0|1,0,1]=4 1390 B7R1.12 C1[C@@H]([C@@H]1F)C(=O)O TS91377 [1,0,0,1,0,0|1,0,0]=3 1391 B7R1.12 C1[C@@H]([C@H]1F)C(=O)Cl TS04937 [1,0,0,1,0,0|2,0,0]=4 1392 B7R1.18 C1C(CN1)C(=O)N TS86704 [1,0,0,1,0,0|2,0,0]=4 1393 B7R1.18 C1C(CN1)C(=O)N TS88630 [1,0,0,1,0,0|2,0,0]=4 1394 B7R1.18 C1C(CN1)C(=O)O TS06212 [1,0,0,1,0,0|1,0,0]=3 1395 B7R1.18 C1C(CN1)C(=O)O TS55737 [1,0,0,1,0,0|1,0,0]=3 1396 B7R1.18 C1C(CO1)C(=O)O TS87729 [1,0,0,1,0,0|1,0,0]=3 1397 B7R1.18 C1CC(C1)C(=N)N TS88293 [1,0,0,1,0,0|2,0,0]=4 1398 B7R1.18 C1CC(C1)C(=O)Cl TS22945 [1,0,0,1,0,0|1,0,0]=3 1399 B7R1.18 C1CC(C1)C(=O)N TS03818 [1,0,0,1,0,0|1,0,0]=3 1400 B7R1.18 C1CC(C1)C(=O)O TS22946 [1,0,0,1,0,0|0,0,0]=2 1401 B7R1.18 C1CC(C1)C(=O)[O-] TS39115 [1,0,0,1,0,0|0,0,1]=3 1402 B7R1.18 C1CNC1C(=O)N TS03852 [1,0,0,1,0,0|2,0,0]=4 1403 B7R1.18 C1CNC1C(=O)O TS31540 [1,0,0,1,0,0|1,0,0]=3 1404 B7R1.18 C1CNC1C(=O)O TS86021 [1,0,0,1,0,0|1,0,0]=3 1405 B7R1.18 C1CN[C@@H]1C(=O)O TS08096 [1,0,0,1,0,0|1,0,0]=3 1406 B7R1.18 C1CN[C@@H]1C(=O)O TS37132 [1,0,0,1,0,0|1,0,0]=3 1407 B7R1.18 C1CN[C@H]1C(=O)O TS01418 [1,0,0,1,0,0|1,0,0]=3 1408 B7R1.18 C1COC1C(=O)O TS32718 [1,0,0,1,0,0|1,0,0]=3 1409 B7R1.19 C1CC1(C(=O)O)N TS46850 [1,0,0,1,0,0|1,0,0]=3 1410 B7R1.19 C1CC1(C(=O)O)N TS94651 [1,0,0,1,0,0|1,0,0]=3 1411 B7R1.19 C1CC1(C(=O)O)O TS46965 [1,0,0,1,0,0|1,0,0]=3 1412 B7R1.19 CC(=O)C1(CC1)C TS31439 [1,0,0,1,0,0|1,0,0]=3 1413 B7R1.19 CC1(CC1)C(=O)O TS03847 [1,0,0,1,0,0|0,0,0]=2 1414 B7R1.7 CCCCC1CO1 TS31525 [1,0,0,1,0,0|1,0,1]=4 1415 B7R1.7 CCCC[C@@H]1CO1 TS31508 [1,0,0,1,0,0|1,0,1]=4 1416 B7R1.14 C1CCS(=O)(=O)C1 TS00274 [1,0,0,1,0,0|1,0,1]=4 1417 B7R1.20 C1CC1CC(=O)O TS55836 [1,0,0,1,0,0|0,0,0]=2 1418 B9R1.7 CCCC1CCC(=O)O1 TS36311 [0,0,0,1,0,1|1,0,0]=3 1419 B9R1.7 COC[C@@H]1COC(=O)O1 TS36637 [0,0,0,1,0,1|1,0,0]=3 1420 B9R1.7 COC[C@H]1CNC(=O)O1 TS05647 [0,0,0,1,0,1|2,0,0]=4 1421 B9R1.7 COC[C@H]1COC(=O)O1 TS05704 [0,0,0,1,0,1|1,0,0]=3 1422 B9R1.13 C1CCC(C1)CC(=O)Cl TS07289 [0,0,0,1,0,1|1,0,0]=3 1423 B9R1.13 C1CCC(C1)CC(=O)O TS27085 [0,0,0,1,0,1|0,0,0]=2 1424 B9R1.13 C1CCC(C1)OC(=O)Cl TS16795 [0,0,0,1,0,1|1,0,0]=3 1425 B9R1.13 C1CNCC1CC(=O)O TS86561 [0,0,0,1,0,1|1,0,0]=3 1426 B9R1.13 C1CNC[C@@H]1CC(=O)O TS91621 [0,0,0,1,0,1|1,0,0]=3 1427 B9R1.13 C1CNC[C@H]1CC(=O)O TS88661 [0,0,0,1,0,1|1,0,0]=3 1428 B9R1.13 C1C[C@@H](NC1)CC(=O)O TS91258 [0,0,0,1,0,1|1,0,0]=3 1429 B9R1.13 C1C[C@H](NC1)CC(=O)O TS36411 [0,0,0,1,0,1|1,0,0]=3 1430 B9R1.13 CC(=O)CC1CCCC1 TS05185 [0,0,0,1,0,1|1,0,0]=3 1431 B9R1.13 CC(=O)NC1CCNC1 TS05364 [0,0,0,1,0,1|2,0,0]=4 1432 B9R1.13 CC(=O)N[C@@H]1CCNC1 TS85520 [0,0,0,1,0,1|2,0,0]=4 1433 B9R1.34 CC1CC(=CC(=O)C1)C TS36008 [0,0,0,1,0,1|1,0,1]=4 1434 B9R1.34 CC1CC(=CC(=O)O1)O TS36271 [0,0,0,1,0,1|1,0,1]=4 1435 B9R1.34 CC1CC(=O)CC(O1)C TS05346 [0,0,0,1,0,1|2,0,0]=4 1436 B9R1.34 CC1CC(=O)OC(=O)C1 TS36277 [0,0,0,1,0,1|1,0,1]=4 1437 B9R1.34 CC1CC(CC(=O)C1)C TS22764 [0,0,0,1,0,1|1,0,0]=3 1438 B9R1.34 C[C@@H]1C[C@@H](CC(=O)C1)C TS36153 [0,0,0,1,0,1|1,0,0]=3 1439 B9R1.34 C[C@H]1C[C@@H](C[C@@H](C1)C)O TS05389 [0,0,0,1,0,1|1,0,1]=4 1440 B9R1.38 CC1CC(S(=O)(=O)C1)C TS07489 [0,0,0,1,0,1|1,0,1]=4 1441 B9R1.41 C1CC(=C(C1)N)C(=O)O TS36222 [0,0,0,1,0,1|1,0,1]=4 1442 B9R1.41 C1CN[C@@H]([C@H]1O)C(=O)O TS59460 [0,0,0,1,0,1|2,0,0]=4 1443 B9R1.41 C1CN[C@H]([C@H]1O)C(=O)O TS05633 [0,0,0,1,0,1|2,0,0]=4 1444 B9R1.41 C1C[C@H]([C@H](C1)N)C(=O)O TS36408 [0,0,0,1,0,1|1,0,0]=3 1445 B9R1.41 C1C[C@H]([C@H](C1)N)C(=O)O TS85102 [0,0,0,1,0,1|1,0,0]=3 1446 B9R1.41 C1C[C@H]([C@H](C1)O)C(=O)N TS36404 [0,0,0,1,0,1|2,0,0]=4 1447 B9R1.41 CN1CCC[C@H]1C(=O)O TS01601 [0,0,0,1,0,1|1,0,0]=3 1448 B9R1.41 C[C@H]1CCN[C@@H]1C(=O)O TS46518 [0,0,0,1,0,1|1,0,0]=3 1449 B9R1.48 CC1CC(=O)NCCN1 TS86852 [0,0,0,1,0,1|2,0,0]=4 1450 B9R1.53 C1C(CC1N)CC(=O)O TS92255 [0,0,0,1,0,1|1,0,0]=3 1451 B9R1.53 C1[C@@H](C[C@@H]1CC(=O)O)N TS92551 [0,0,0,1,0,1|1,0,0]=3 1452 B9R1.53 C1[C@@H](C[C@H]1CC(=O)O)N TS92653 [0,0,0,1,0,1|1,0,0]=3 1453 B9R1.53 CC(=O)NC1CC(C1)N TS91694 [0,0,0,1,0,1|2,0,0]=4 1454 B9R1.137 CC(C1CC1)OC(=O)C TS36309 [0,0,0,1,0,1|1,0,0]=3 1455 B9R1.171 CC1(COC1)CC(=O)O TS88253 [0,0,0,1,0,1|1,0,0]=3 1456 B9R1.3 CC1C(=O)CCCC1=O TS05155 [0,1,0,1,0,0|1,0,1]=4 1457 B9R1.3 CC1CCCC(=O)C1=O TS05153 [0,1,0,1,0,0|0,0,1]=3 1458 B9R1.3 CN1CCCC(C1=O)N TS88173 [0,1,0,1,0,0|2,0,0]=4 1459 B9R1.3 CN1CCCN(C1=O)C TS59889 [0,1,0,1,0,0|2,0,0]=4 1460 B9R1.3 C[C@@H]1CCC[C@@H](C1=C)C TS05063 [0,1,0,1,0,0|2,0,0]=4 1461 B9R1.3 C[C@H]1CCC[C@@H](C1=C)C TS05052 [0,1,0,1,0,0|2,0,0]=4 1462 B9R1.37 CC1C(=O)C(=C(O1)C)O TS36276 [0,1,0,1,0,0|1,0,1]=4 1463 B9R1.93 C1[C@@H]([C@]1(C(=O)O)N)CO TS05644 [0,1,0,1,0,0|1,0,0]=3 1464 B9R1.110 C1C(CO1)C(C(=O)O)N TS85945 [0,1,0,1,0,0|1,0,0]=3 1465 B9R1.110 C1C(CO1)[C@@H](C(=O)O)N TS92709 [0,1,0,1,0,0|1,0,0]=3 1466 B9R1.110 C1C(CO1)[C@H](C(=O)O)N TS92093 [0,1,0,1,0,0|1,0,0]=3 1467 B9R1.110 C1CC(C1)C(C(=O)O)N TS36394 [0,1,0,1,0,0|1,0,0]=3 1468 B9R1.110 C1CC(C1)[C@@H](C(=O)O)N TS36400 [0,1,0,1,0,0|1,0,0]=3 1469 B9R1.110 C1CC(C1)[C@H](C(=O)O)N TS36414 [0,1,0,1,0,0|1,0,0]=3 1470 B9R1.110 CC(=O)N(C)C1CNC1 TS91231 [0,1,0,1,0,0|2,0,0]=4 1471 B9R1.5 C1CCNC(=O)C(C1)N TS05359 [0,1,0,1,0,0|2,0,0]=4 1472 B9R1.5 C1CCNC(=O)[C@@H](C1)N TS59665 [0,1,0,1,0,0|2,0,0]=4 1473 B9R1.5 C1CCNC(=O)[C@H](C1)N TS05365 [0,1,0,1,0,0|2,0,0]=4 1474 B9R1.5 C1CSC[C@@H](C(=O)N1)N TS46614 [0,1,0,1,0,0|2,0,0]=4 1475 B9R1.5 CN1CCCCCC1=O TS36239 [0,1,0,1,0,0|2,0,0]=4 1476 B9R1.5 CN1CCCNCC1=O TS05356 [0,1,0,1,0,0|2,0,0]=4 1477 B9R1.11 C1CC(OC1)C(=O)NN TS36475 [0,1,0,1,0,0|2,0,0]=4 1478 B9R1.11 C1CCN(C1)C(=O)CCl TS08382 [0,1,0,1,0,0|2,0,0]=4 1479 B9R1.11 C1CCN(C1)C(=O)CN TS11965 [0,1,0,1,0,0|2,0,0]=4 1480 B9R1.11 C1COCC1C(=O)NN TS36482 [0,1,0,1,0,0|2,0,0]=4 1481 B9R1.11 C=CC(C1CCCC1)O TS36149 [0,1,0,1,0,0|1,0,1]=4 1482 B9R1.11 CNC(=O)[C@@H]1CCCN1 TS11964 [0,1,0,1,0,0|2,0,0]=4 1483 B9R1.11 COC(=O)C1=CCCC1 TS85230 [0,1,0,1,0,0|0,0,2]=4 1484 B9R1.11 COC(=O)C1CC=CC1 TS05159 [0,1,0,1,0,0|0,0,2]=4 1485 B9R1.11 COC(=O)C1CCCC1 TS05351 [0,1,0,1,0,0|0,0,0]=2 1486 B9R1.11 COC(=O)C1CCCN1 TS42981 [0,1,0,1,0,0|1,0,0]=3 1487 B9R1.11 COC(=O)C1CCCO1 TS02300 [0,1,0,1,0,0|1,0,0]=3 1488 B9R1.11 COC(=O)C1CCNC1 TS88210 [0,1,0,1,0,0|1,0,0]=3 1489 B9R1.11 COC(=O)C1CCOC1 TS86607 [0,1,0,1,0,0|1,0,0]=3 1490 B9R1.11 COC(=O)C1NCCS1 TS15195 [0,1,0,1,0,0|2,0,0]=4 1491 B9R1.11 COC(=O)N1CCCC1 TS36396 [0,1,0,1,0,0|1,0,0]=3 1492 B9R1.11 COC(=O)[C@@H]1CCCN1 TS42969 [0,1,0,1,0,0|1,0,0]=3 1493 B9R1.11 COC(=O)[C@@H]1CCNC1 TS89012 [0,1,0,1,0,0|1,0,0]=3 1494 B9R1.11 COC(=O)[C@@H]1CCOC1 TS88346 [0,1,0,1,0,0|1,0,0]=3 1495 B9R1.11 COC(=O)[C@H]1CCCN1 TS42971 [0,1,0,1,0,0|1,0,0]=3 1496 B9R1.11 COC(=O)[C@H]1CCNC1 TS89015 [0,1,0,1,0,0|1,0,0]=3 1497 B9R1.11 COC(=O)[C@H]1CCOC1 TS88345 [0,1,0,1,0,0|1,0,0]=3 1498 B9R1.15 C1CCC(=O)C(C1)C#N TS04966 [0,1,0,1,0,0|1,0,1]=4 1499 B9R1.15 C1CC[C@H]([C@@H](C1)CN)O TS59456 [0,1,0,1,0,0|1,0,1]=4 1500 B9R1.15 C1CC[C@H]([C@H](C1)CN)O TS12116 [0,1,0,1,0,0|1,0,1]=4 1501 B9R1.15 CC=C1CCCCC1=O TS36005 [0,1,0,1,0,0|1,0,1]=4 1502 B9R1.15 CCC1C(=O)NCCN1 TS05358 [0,1,0,1,0,0|2,0,0]=4 1503 B9R1.15 CN[C@@H]1CCCC[C@H]1O TS94624 [0,1,0,1,0,0|1,0,1]=4 1504 B9R1.15 CN[C@@H]1CCCC[C@H]1O TS94625 [0,1,0,1,0,0|1,0,1]=4 1505 B9R1.15 COC1CCCCC1=O TS05343 [0,1,0,1,0,0|1,0,0]=3 1506 B9R1.15 COC1CCCNC1=O TS00160 [0,1,0,1,0,0|1,0,0]=3 1507 B9R1.15 COC1COCCC1=O TS87427 [0,1,0,1,0,0|2,0,0]=4 1508 B9R1.15 CO[C@H]1CCCCC1=O TS36300 [0,1,0,1,0,0|1,0,0]=3 1509 B9R1.15 CO[C@H]1CCCC[C@@H]1O TS05565 [0,1,0,1,0,0|1,0,1]=4 1510 B9R1.15 CSC1CCCCC1=O TS40228 [0,1,0,1,0,0|1,0,0]=3 1511 B9R1.33 C1COC(=O)N1CCO TS05635 [0,1,0,1,0,0|2,0,0]=4 1512 B9R1.33 CCCN1CCCC1=O TS05280 [0,1,0,1,0,0|2,0,0]=4 1513 B9R1.69 CC1CCC(=O)N(C1)C TS36241 [0,1,0,1,0,0|2,0,0]=4 1514 B9R1.69 CC1CCC(C(=O)C1)C TS05183 [0,1,0,1,0,0|1,0,0]=3 1515 B9R1.69 CC1CCC(C(C1)C)O TS05396 [0,1,0,1,0,0|1,0,1]=4 1516 B9R1.69 CC1CN(CCC1=O)C TS00372 [0,1,0,1,0,0|2,0,0]=4 1517 B9R1.69 CN1CC(CCC1=O)N TS86285 [0,1,0,1,0,0|2,0,0]=4 1518 B9R1.82 COC(=O)C1CC(=C)C1 TS88785 [0,1,0,1,0,0|0,0,2]=4 1519 B9R1.82 COC(=O)C1CC(=O)C1 TS91060 [0,1,0,1,0,0|1,0,1]=4 1520 B9R1.82 COC(=O)C1CC(C1)Cl TS87869 [0,1,0,1,0,0|1,0,0]=3 1521 B9R1.82 COC(=O)C1CC(C1)O TS78287 [0,1,0,1,0,0|1,0,0]=3 1522 B9R1.82 COC(=O)C1CC(C1)O TS91487 [0,1,0,1,0,0|1,0,0]=3 1523 B9R1.82 COC(=O)[C@H]1C[C@@H](C1)N TS91360 [0,1,0,1,0,0|1,0,0]=3 1524 B9R1.82 COC(=O)[C@H]1C[C@@H](C1)O TS85937 [0,1,0,1,0,0|1,0,0]=3 1525 B9R1.82 COC(=O)[C@H]1C[C@H](C1)N TS86335 [0,1,0,1,0,0|1,0,0]=3 1526 B9R1.82 COC(=O)[C@H]1C[C@H](C1)O TS87196 [0,1,0,1,0,0|1,0,0]=3 1527 B9R1.186 CC1(CNC1)C(=O)OC TS92291 [0,1,0,1,0,0|1,0,0]=3 1528 B9R1.186 COC(=O)C1(CCC1)N TS42974 [0,1,0,1,0,0|1,0,0]=3 1529 B9R1.186 COC(=O)C1(CCC1)N TS59496 [0,1,0,1,0,0|1,0,0]=3 1530 B9R1.186 COC(=O)C1(CNC1)F TS92313 [0,1,0,1,0,0|2,0,0]=4 1531 B9R1.186 COC(=O)C1(COC1)N TS91395 [0,1,0,1,0,0|2,0,0]=4 1532 B9R1.6 B(C1CCCCC1)(O)O TS85497 [0,1,0,1,0,0|1,0,1]=4 1533 B9R1.6 B(C1CCOCC1)(O)O TS59438 [0,1,0,1,0,0|1,0,1]=4 1534 B9R1.6 C1C=CCN[C@@H]1C(=O)O TS36225 [0,1,0,1,0,0|0,0,2]=4 1535 B9R1.6 C1CC(CC=C1)C(=O)Cl TS07045 [0,1,0,1,0,0|1,0,1]=4 1536 B9R1.6 C1CC(CC=C1)C(=O)O TS02731 [0,1,0,1,0,0|0,0,1]=3 1537 B9R1.6 C1CC(CNC1)C(=O)N TS05362 [0,1,0,1,0,0|1,0,0]=3 1538 B9R1.6 C1CC(CNC1)C(=O)N TS11963 [0,1,0,1,0,0|1,0,0]=3 1539 B9R1.6 C1CC(CNC1)C(=O)O TS05456 [0,1,0,1,0,0|0,0,0]=2 1540 B9R1.6 C1CC(CNC1)C(=O)O TS94707 [0,1,0,1,0,0|0,0,0]=2 1541 B9R1.6 C1CC(COC1)C(=O)O TS02098 [0,1,0,1,0,0|0,0,0]=2 1542 B9R1.6 C1CC(CSC1)C(=O)O TS91315 [0,1,0,1,0,0|0,0,0]=2 1543 B9R1.6 C1CC(NNC1)C(=O)O TS36476 [0,1,0,1,0,0|1,0,0]=3 1544 B9R1.6 C1CC(OC=C1)C(=O)O TS36279 [0,1,0,1,0,0|0,0,2]=4 1545 B9R1.6 C1CCC(=CC1)C(=O)O TS05156 [0,1,0,1,0,0|0,0,1]=3 1546 B9R1.6 C1CCC(CC1)C(=O)Cl TS07288 [0,1,0,1,0,0|1,0,0]=3 1547 B9R1.6 C1CCC(CC1)C(=O)N TS00205 [0,1,0,1,0,0|1,0,0]=3 1548 B9R1.6 C1CCC(CC1)C(=O)[O-] TS40838 [0,1,0,1,0,0|0,0,1]=3 1549 B9R1.6 C1CCC(CC1)[N+](=O)[O-] TS56408 [0,1,0,1,0,0|1,0,1]=4 1550 B9R1.6 C1CCN(CC1)C(=O)Cl TS07390 [0,1,0,1,0,0|2,0,0]=4 1551 B9R1.6 C1CCN(CC1)C(=O)O TS05459 [0,1,0,1,0,0|1,0,0]=3 1552 B9R1.6 C1CCNC(C1)C(=O)N TS59354 [0,1,0,1,0,0|1,0,0]=3 1553 B9R1.6 C1CCNC(C1)C(=O)O TS02458 [0,1,0,1,0,0|0,0,0]=2 1554 B9R1.6 C1CCNC(C1)C(=O)O TS42975 [0,1,0,1,0,0|0,0,0]=2 1555 B9R1.6 C1CCNC(C1)C(=O)O TS94706 [0,1,0,1,0,0|0,0,0]=2 1556 B9R1.6 C1CCN[C@@H](C1)C(=O)O TS56211 [0,1,0,1,0,0|0,0,0]=2 1557 B9R1.6 C1CCN[C@@H](C1)C(=O)O TS94954 [0,1,0,1,0,0|0,0,0]=2 1558 B9R1.6 C1CCN[C@H](C1)C(=O)O TS01764 [0,1,0,1,0,0|0,0,0]=2 1559 B9R1.6 C1CCN[C@H](C1)C(=O)O TS94583 [0,1,0,1,0,0|0,0,0]=2 1560 B9R1.6 C1CCOC(C1)C(=O)O TS05536 [0,1,0,1,0,0|0,0,0]=2 1561 B9R1.6 C1CN(CCN1)C(=O)N TS12110 [0,1,0,1,0,0|2,0,0]=4 1562 B9R1.6 C1CNC(CN1)C(=O)N TS05465 [0,1,0,1,0,0|2,0,0]=4 1563 B9R1.6 C1CNC(CN1)C(=O)O TS02457 [0,1,0,1,0,0|1,0,0]=3 1564 B9R1.6 C1CNCCC1C(=O)N TS59356 [0,1,0,1,0,0|1,0,0]=3 1565 B9R1.6 C1CNCCC1C(=O)O TS42979 [0,1,0,1,0,0|0,0,0]=2 1566 B9R1.6 C1CNCCC1C(=O)O TS71280 [0,1,0,1,0,0|0,0,0]=2 1567 B9R1.6 C1CN[C@@H](CN1)C(=O)O TS08013 [0,1,0,1,0,0|1,0,0]=3 1568 B9R1.6 C1CN[C@@H](CN1)C(=O)O TS60186 [0,1,0,1,0,0|1,0,0]=3 1569 B9R1.6 C1CN[C@H](CN1)C(=O)O TS88452 [0,1,0,1,0,0|1,0,0]=3 1570 B9R1.6 C1COC(CN1)C(=O)O TS56326 [0,1,0,1,0,0|1,0,0]=3 1571 B9R1.6 C1COC(CO1)C(=O)O TS36638 [0,1,0,1,0,0|1,0,0]=3 1572 B9R1.6 C1COCC(N1)C(=O)O TS86226 [0,1,0,1,0,0|1,0,0]=3 1573 B9R1.6 C1COCCC1C(=N)N TS91238 [0,1,0,1,0,0|2,0,0]=4 1574 B9R1.6 C1COCCC1C(=O)Cl TS59428 [0,1,0,1,0,0|1,0,0]=3 1575 B9R1.6 C1COCCC1C(=O)O TS05526 [0,1,0,1,0,0|0,0,0]=2 1576 B9R1.6 C1COCCN1C(=O)Cl TS40795 [0,1,0,1,0,0|2,0,0]=4 1577 B9R1.6 C1COC[C@@H](N1)C(=O)O TS88818 [0,1,0,1,0,0|1,0,0]=3 1578 B9R1.6 C1COC[C@H](N1)C(=O)O TS90682 [0,1,0,1,0,0|1,0,0]=3 1579 B9R1.6 C1CO[C@@H](CN1)C(=O)O TS00324 [0,1,0,1,0,0|1,0,0]=3 1580 B9R1.6 C1CSC(SC1)C(=O)O TS11925 [0,1,0,1,0,0|1,0,0]=3 1581 B9R1.6 C1CSCC(N1)C(=O)O TS07364 [0,1,0,1,0,0|1,0,0]=3 1582 B9R1.6 C1CSCC(N1)C(=O)O TS15194 [0,1,0,1,0,0|1,0,0]=3 1583 B9R1.6 C1CSCCC1C(=O)O TS89293 [0,1,0,1,0,0|0,0,0]=2 1584 B9R1.6 C1CSC[C@H](N1)C(=O)O TS07358 [0,1,0,1,0,0|1,0,0]=3 1585 B9R1.6 C1C[C@@H](CC=C1)C(=O)O TS36128 [0,1,0,1,0,0|0,0,1]=3 1586 B9R1.6 C1C[C@@H](CNC1)C(=O)N TS85892 [0,1,0,1,0,0|1,0,0]=3 1587 B9R1.6 C1C[C@@H](CNC1)C(=O)N TS90971 [0,1,0,1,0,0|1,0,0]=3 1588 B9R1.6 C1C[C@@H](CNC1)C(=O)O TS46667 [0,1,0,1,0,0|0,0,0]=2 1589 B9R1.6 C1C[C@H](CC=C1)C(=O)O TS90359 [0,1,0,1,0,0|0,0,1]=3 1590 B9R1.6 C1C[C@H](CNC1)C(=O)N TS89106 [0,1,0,1,0,0|1,0,0]=3 1591 B9R1.6 C1C[C@H](CNC1)C(=O)N TS90970 [0,1,0,1,0,0|1,0,0]=3 1592 B9R1.6 C1C[C@H](CNC1)C(=O)O TS00308 [0,1,0,1,0,0|0,0,0]=2 1593 B9R1.6 C1C[C@H](CNC1)C(=O)O TS59489 [0,1,0,1,0,0|0,0,0]=2 1594 B9R1.6 CC(=O)C1=CCCCC1 TS36007 [0,1,0,1,0,0|1,0,1]=4 1595 B9R1.6 CC(=O)C1CCCCC1 TS05176 [0,1,0,1,0,0|1,0,0]=3 1596 B9R1.6 CC(=O)C1CCCCN1 TS59502 [0,1,0,1,0,0|1,0,0]=3 1597 B9R1.6 CC(=O)N1CCCCC1 TS05281 [0,1,0,1,0,0|2,0,0]=4 1598 B9R1.6 CC(=O)N1CCNCC1 TS46837 [0,1,0,1,0,0|2,0,0]=4 1599 B9R1.6 CC(=O)N1CCOCC1 TS05453 [0,1,0,1,0,0|2,0,0]=4 1600 B9R1.6 CC(C1CCCCC1)O TS36346 [0,1,0,1,0,0|1,0,1]=4 1601 B9R1.23 CC1C(=O)OC(=N1)CN TS05316 [0,1,0,1,0,0|1,0,1]=4 1602 B9R1.23 CCC1N=C(C(S1)C)C TS06882 [0,1,0,1,0,0|2,0,0]=4 1603 B9R1.23 CN1CC(CC1=O)CN TS89280 [0,1,0,1,0,0|2,0,0]=4 1604 B9R1.23 CN1C[C@@H](OC1=O)CO TS05636 [0,1,0,1,0,0|1,0,0]=3 1605 B9R1.35 C1C(OC(S1)C(=O)O)O TS09846 [0,1,0,1,0,0|2,0,0]=4 1606 B9R1.35 C1CC(=O)CC1C(=O)O TS70700 [0,1,0,1,0,0|0,0,1]=3 1607 B9R1.35 C1CC(=O)C[C@@H]1C(=O)O TS90178 [0,1,0,1,0,0|0,0,1]=3 1608 B9R1.35 C1CC(=O)C[C@H]1C(=O)O TS86854 [0,1,0,1,0,0|0,0,1]=3 1609 B9R1.35 C1CC(=O)NC1C(=O)O TS05440 [0,1,0,1,0,0|1,0,1]=4 1610 B9R1.35 C1CC(=O)N[C@@H]1C(=O)O TS05437 [0,1,0,1,0,0|1,0,1]=4 1611 B9R1.35 C1CC(=O)N[C@H]1C(=O)O TS05430 [0,1,0,1,0,0|1,0,1]=4 1612 B9R1.35 C1CC(=O)O[C@@H]1C(=O)O TS59548 [0,1,0,1,0,0|1,0,1]=4 1613 B9R1.35 C1CC(CC1C(=O)O)N TS39702 [0,1,0,1,0,0|0,0,0]=2 1614 B9R1.35 C1C[C@@H](C[C@H]1C(=O)O)O TS36473 [0,1,0,1,0,0|0,0,0]=2 1615 B9R1.35 C1C[C@H](C[C@@H]1C(=O)O)N TS08777 [0,1,0,1,0,0|0,0,0]=2 1616 B9R1.35 C1C[C@H](C[C@@H]1C(=O)O)N TS92868 [0,1,0,1,0,0|0,0,0]=2 1617 B9R1.35 C1C[C@H](C[C@H]1C(=O)O)N TS92542 [0,1,0,1,0,0|0,0,0]=2 1618 B9R1.35 C1[C@@H](C=C[C@@H]1N)C(=O)O TS11765 [0,1,0,1,0,0|0,0,2]=4 1619 B9R1.35 C1[C@@H](C=C[C@@H]1N)C(=O)O TS36219 [0,1,0,1,0,0|0,0,2]=4 1620 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)O)Br TS46524 [0,1,0,1,0,0|1,0,0]=3 1621 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)O)F TS46525 [0,1,0,1,0,0|1,0,0]=3 1622 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)O)N TS46523 [0,1,0,1,0,0|1,0,0]=3 1623 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)O)S TS85743 [0,1,0,1,0,0|1,0,0]=3 1624 B9R1.35 C1[C@@H](CN[C@H]1C(=O)O)F TS08009 [0,1,0,1,0,0|1,0,0]=3 1625 B9R1.35 C1[C@H](C=C[C@@H]1N)C(=O)O TS36226 [0,1,0,1,0,0|0,0,2]=4 1626 B9R1.35 C1[C@H](C=C[C@H]1N)C(=O)O TS08776 [0,1,0,1,0,0|0,0,2]=4 1627 B9R1.35 C1[C@H](C=C[C@H]1N)C(=O)O TS11766 [0,1,0,1,0,0|0,0,2]=4 1628 B9R1.35 C1[C@H](CN[C@@H]1C(=O)O)Br TS46521 [0,1,0,1,0,0|1,0,0]=3 1629 B9R1.35 C1[C@H](CN[C@@H]1C(=O)O)F TS01733 [0,1,0,1,0,0|1,0,0]=3 1630 B9R1.35 C1[C@H](CN[C@@H]1C(=O)O)N TS46520 [0,1,0,1,0,0|1,0,0]=3 1631 B9R1.35 C1[C@H](CN[C@@H]1C(=O)O)O TS01525 [0,1,0,1,0,0|1,0,0]=3 1632 B9R1.35 C1[C@H](NCC1=O)C(=O)O TS43718 [0,1,0,1,0,0|1,0,1]=4 1633 B9R1.35 C1[C@H](NCC1=O)C(=O)O TS71273 [0,1,0,1,0,0|1,0,1]=4 1634 B9R1.35 C1[C@H](NCC1=O)C(=O)O TS94150 [0,1,0,1,0,0|1,0,1]=4 1635 B9R1.35 CC(=O)N1CCC(C1)N TS90065 [0,1,0,1,0,0|2,0,0]=4 1636 B9R1.35 CC(=O)N1CC[C@H](C1)O TS86695 [0,1,0,1,0,0|2,0,0]=4 1637 B9R1.35 CC1N[C@H](CS1)C(=O)O TS07362 [0,1,0,1,0,0|1,0,0]=3 1638 B9R1.35 CN1CCC(C1)C(=O)O TS42973 [0,1,0,1,0,0|0,0,0]=2 1639 B9R1.35 CN1CCC(C1)C(=O)O TS47006 [0,1,0,1,0,0|0,0,0]=2 1640 B9R1.35 CN1CC[C@@H](C1)C(=O)O TS88736 [0,1,0,1,0,0|0,0,0]=2 1641 B9R1.35 CN1CC[C@H](C1)C(=O)O TS91774 [0,1,0,1,0,0|0,0,0]=2 1642 B9R1.35 C[C@@H]1C[C@@H](NC1)C(=O)O TS05455 [0,1,0,1,0,0|0,0,0]=2 1643 B9R1.35 C[C@H]1C[C@H](NC1)C(=O)O TS36399 [0,1,0,1,0,0|0,0,0]=2 1644 B9R1.40 CC1(CCCCC1=O)C TS05203 [0,1,0,1,0,0|1,0,0]=3 1645 B9R1.40 CC1(CCCCC1=O)Cl TS07287 [0,1,0,1,0,0|1,0,0]=3 1646 B9R1.40 CC1(CCCOC1=O)C TS36287 [0,1,0,1,0,0|0,0,0]=2 1647 B9R1.40 CC1(CNCCC1=O)C TS90878 [0,1,0,1,0,0|2,0,0]=4 1648 B9R1.95 C1C(CC1C(=O)O)CN TS91980 [0,1,0,1,0,0|0,0,0]=2 1649 B9R1.95 C1C(CC1C(=O)O)CO TS85681 [0,1,0,1,0,0|0,0,0]=2 1650 B9R1.95 COC1CC(C1)C(=O)O TS87019 [0,1,0,1,0,0|0,0,0]=2 1651 B9R1.95 CO[C@H]1C[C@@H](C1)C(=O)O TS92359 [0,1,0,1,0,0|0,0,0]=2 1652 B9R1.95 CO[C@H]1C[C@H](C1)C(=O)O TS87240 [0,1,0,1,0,0|0,0,0]=2 1653 B9R1.112 C1CC1CC(C(=O)O)N TS05457 [0,1,0,1,0,0|1,0,0]=3 1654 B9R1.112 C1CC1C[C@@H](C(=O)O)N TS02288 [0,1,0,1,0,0|1,0,0]=3 1655 B9R1.112 C1CC1C[C@@H](C(=O)O)N TS42976 [0,1,0,1,0,0|1,0,0]=3 1656 B9R1.112 C1CC1C[C@H](C(=O)O)N TS36407 [0,1,0,1,0,0|1,0,0]=3 1657 B9R1.163 C1CCC(C1)(C(=O)N)N TS46842 [0,1,0,1,0,0|1,0,0]=3 1658 B9R1.163 C1CCC(C1)(C(=O)O)N TS46849 [0,1,0,1,0,0|0,0,0]=2 1659 B9R1.163 C1CNCC1(C(=O)O)F TS90996 [0,1,0,1,0,0|1,0,0]=3 1660 B9R1.163 C1CNCC1(C(=O)O)N TS36481 [0,1,0,1,0,0|1,0,0]=3 1661 B9R1.163 C1COCC1(C(=O)O)N TS05648 [0,1,0,1,0,0|1,0,0]=3 1662 B9R1.163 C1CSCC1(C(=O)O)N TS07359 [0,1,0,1,0,0|1,0,0]=3 1663 B9R1.163 CC(=O)C1(CCCC1)O TS36306 [0,1,0,1,0,0|1,0,0]=3 1664 B9R1.163 CC1(CCCC1)C(=O)O TS36307 [0,1,0,1,0,0|0,0,0]=2 1665 B9R1.163 CC1(CCOC1)C(=O)O TS87502 [0,1,0,1,0,0|0,0,0]=2 1666 B9R1.163 C[C@@]1(CCCN1)C(=O)O TS87578 [0,1,0,1,0,0|0,0,0]=2 1667 B9R1.163 C[C@]1(CCCN1)C(=O)O TS36416 [0,1,0,1,0,0|0,0,0]=2 1668 B9R1.163 C[C@]1(CCCN1)C(=O)O TS91531 [0,1,0,1,0,0|0,0,0]=2 1669 B9R1.152 C1C(CC1(C(=O)O)N)F TS88733 [0,1,0,1,0,0|1,0,0]=3 1670 B9R1.152 C1[C@@](C[C@@H]1F)(N)C(=O)O TS91990 [0,1,0,1,0,0|1,0,0]=3 1671 B9R1.152 C1[C@@](C[C@H]1F)(N)C(=O)O TS92484 [0,1,0,1,0,0|1,0,0]=3 1672 B9R1.152 CC1(CC(=C)C1)C(=O)O TS91773 [0,1,0,1,0,0|0,0,1]=3 1673 B9R1.152 CC1(CC(=O)C1)C(=O)O TS86052 [0,1,0,1,0,0|0,0,1]=3 1674 B9R1.152 C[C@]1(C[C@@H](C1)N)C(=O)O TS91863 [0,1,0,1,0,0|0,0,0]=2 1675 B9R1.152 C[C@]1(C[C@H](C1)N)C(=O)O TS89440 [0,1,0,1,0,0|0,0,0]=2 1676 B9R1.165 CC(C1CC1)(C(=O)O)N TS36406 [0,1,0,1,0,0|0,0,0]=2 1677 B9R1.179 C1CC1(CCN)C(=O)O TS36412 [0,1,0,1,0,0|1,0,0]=3 1678 B9R1.19 C1CCC(C1)S(=O)(=O)Cl TS12628 [0,1,0,1,0,0|1,0,1]=4 1679 B9R1.119 CCC1(COC1)C(=O)O TS05532 [0,1,0,1,0,0|1,0,0]=3 1680 B9R1.119 COC1(CNC1)C(=O)O TS92824 [0,1,0,1,0,0|1,0,0]=3 1681 B9R1.36 CC1C(=O)OC(S1)(C)C TS40452 [0,1,0,1,0,0|1,0,0]=3 1682 B9R1.36 CC1CC(CC1=O)(C)C TS36158 [0,1,0,1,0,0|1,0,0]=3 1683 B9R1.164 C1C(CC1(F)F)C(=O)O TS90372 [0,1,0,1,0,0|1,0,0]=3 1684 B9R1.164 CC1(CC(=C1)C(=O)O)C TS87565 [0,1,0,1,0,0|0,0,2]=4 1685 B9R1.164 CC1(CC(C1)C(=O)O)C TS36298 [0,1,0,1,0,0|0,0,0]=2 1686 B9R1.164 CC1(CC(C1)C(=O)O)O TS86794 [0,1,0,1,0,0|0,0,0]=2 1687 B9R1.164 C[C@]1(C[C@@H](C1)C(=O)O)O TS92176 [0,1,0,1,0,0|0,0,0]=2 1688 B9R1.164 C[C@]1(C[C@H](C1)C(=O)O)O TS91859 [0,1,0,1,0,0|0,0,0]=2 1689 B9R1.169 CC1(CC1(Cl)Cl)C(=O)O TS44957 [0,1,0,1,0,0|1,0,0]=3 1690 B9R1.169 CC1(CC1(F)F)C(=O)O TS06038 [0,1,0,1,0,0|1,0,0]=3 1691 B9R2.19 C1C2CNC(=O)C1N2 TS90991 [0,0,0,2,0,0|2,0,0]=4 1692 B9R2.39 C1C2CNC1C(=O)O2 TS04374 [0,0,0,2,0,0|1,0,0]=3 1693 B9R2.39 C1CC2CC1CC2O TS31924 [0,0,0,2,0,0|1,0,1]=4 1694 B9R2.39 C1C[C@@H]2C[C@H]1C[C@@H]2O TS31950 [0,0,0,2,0,0|1,0,1]=4 1695 B9R2.39 C1C[C@@H]2C[C@H]1C[C@H]2O TS31931 [0,0,0,2,0,0|1,0,1]=4 1696 B9R2.39 C1C[C@H]2C[C@@H]1C(=O)N2 TS04254 [0,0,0,2,0,0|1,0,0]=3 1697 B9R2.39 C1C[C@H]2C[C@@H]1C[C@H]2O TS31927 [0,0,0,2,0,0|1,0,1]=4 1698 B9R2.109 C1CC2C(O2)C(=O)C1 TS31907 [0,0,0,2,0,0|2,0,0]=4 1699 B9R2.25 C1C2C1C(=O)OC2=O TS04268 [0,0,0,2,0,0|1,0,1]=4 1700 B9R2.143 C1CC12CC2C(=O)O TS88031 [0,0,0,2,0,0|0,0,0]=2 1701 B9R0.48 CCCC(C)CCC(=O)C TS37638 [0,0,0,0,0,2|1,0,0]=3 1702 B9R0.48 CCCC(C)COC(=O)C TS40203 [0,0,0,0,0,2|1,0,0]=3