0 B6R0.3 C=CC(N)C(=O)O 21785 [0,0,0,0,0,0|1,0,2]=3 1 B6R0.3 C=C[C@@H](N)C(=O)O 21787 [0,0,0,0,0,0|1,0,2]=3 2 B6R0.3 C=C[C@H](N)C(=O)O 21786 [0,0,0,0,0,0|1,0,2]=3 3 B6R0.3 C=C[C@H](N)C(=O)O 29432 [0,0,0,0,0,0|1,0,2]=3 4 B6R0.3 CC(CN)C(=O)O 21922 [0,0,0,0,0,0|1,0,2]=3 5 B6R0.3 CC(CN)C(=O)O 30383 [0,0,0,0,0,0|1,0,2]=3 6 B6R0.3 CCC(=O)C(=O)O 24837 [0,0,0,0,0,0|1,0,1]=2 7 B6R0.3 CCC(=O)C(=O)[O-] 17406 [0,0,0,0,0,0|1,0,2]=3 8 B6R0.3 CCC(Br)C(=O)O 14564 [0,0,0,0,0,0|1,0,2]=3 9 B6R0.3 CCC(C)B(O)O 29484 [0,0,0,0,0,0|1,0,3]=4 10 B6R0.3 CCC(N)C(=O)O 27168 [0,0,0,0,0,0|1,0,2]=3 11 B6R0.3 CCN(C)C(=O)Cl 16066 [0,0,0,0,0,0|2,0,1]=3 12 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [0,0,0,0,0,0|1,0,2]=3 13 B6R0.3 CC[C@@H](C)C(=O)O 32186 [0,0,0,0,0,0|0,0,2]=2 14 B6R0.3 CC[C@@H](N)C(=O)O 13431 [0,0,0,0,0,0|1,0,2]=3 15 B6R0.3 CC[C@@H](N)C(=O)O 15607 [0,0,0,0,0,0|1,0,2]=3 16 B6R0.3 CC[C@H](Br)C(=O)O 8279 [0,0,0,0,0,0|1,0,2]=3 17 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,0,0,0,0,0|0,0,2]=2 18 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,0,0,0,0,0|0,0,2]=2 19 B6R0.3 CC[C@H](N)C(=O)O 16473 [0,0,0,0,0,0|1,0,2]=3 20 B6R0.3 CC[C@H](N)C(=O)O 16477 [0,0,0,0,0,0|1,0,2]=3 21 B6R0.3 CC[C@H](N)C(N)=O 28166 [0,0,0,0,0,0|2,0,2]=4 22 B6R0.3 CC[C@H](N)C(N)=O 5725 [0,0,0,0,0,0|2,0,2]=4 23 B6R0.3 CC[C@H](O)C(=O)O 8265 [0,0,0,0,0,0|1,0,2]=3 24 B6R0.3 CN[C@@H](C)C(=O)O 24906 [0,0,0,0,0,0|1,0,1]=2 25 B6R0.3 COC(=O)C(C)=O 35415 [0,0,0,0,0,0|3,0,0]=3 26 B6R0.3 COC(=O)[C@@H](C)O 6056 [0,0,0,0,0,0|3,0,1]=4 27 B6R0.3 COC(=O)[C@H](C)O 12893 [0,0,0,0,0,0|3,0,1]=4 28 B6R0.3 CON(C)C(C)=O 12775 [0,0,0,0,0,0|3,0,0]=3 29 B6R0.3 C[C@H](CO)C(=O)O 14230 [0,0,0,0,0,0|1,0,2]=3 30 B6R0.3 C\C=C(/C)B(O)O 34641 [0,0,0,0,0,0|1,0,1]=2 31 B6R0.3 C\C=C(/C)C(=O)O 30426 [0,0,0,0,0,0|0,0,0]=0 32 B6R0.3 NC(CO)C(=O)O 11003 [0,0,0,0,0,0|2,0,2]=4 33 B6R0.3 NC(CS)C(=O)O 12372 [0,0,0,0,0,0|2,0,2]=4 34 B6R0.3 NCC(N)C(=O)O 13822 [0,0,0,0,0,0|2,0,2]=4 35 B6R0.3 NCC(O)C(=O)O 23947 [0,0,0,0,0,0|2,0,2]=4 36 B6R0.3 NC[C@@H](N)C(=O)O 13823 [0,0,0,0,0,0|2,0,2]=4 37 B6R0.3 NC[C@H](N)C(=O)O 13356 [0,0,0,0,0,0|2,0,2]=4 38 B6R0.3 NC[C@H](N)C(=O)O 13818 [0,0,0,0,0,0|2,0,2]=4 39 B6R0.3 NC[C@H](O)C(=O)O 26012 [0,0,0,0,0,0|2,0,2]=4 40 B6R0.3 N[C@@H](CO)C(=O)O 10994 [0,0,0,0,0,0|2,0,2]=4 41 B6R0.3 N[C@@H](CS)C(=O)O 19006 [0,0,0,0,0,0|2,0,2]=4 42 B6R0.3 N[C@@H](CS)C(=O)O 19010 [0,0,0,0,0,0|2,0,2]=4 43 B6R0.3 N[C@@H](CS)C(=O)O 23844 [0,0,0,0,0,0|2,0,2]=4 44 B6R0.3 N[C@H](CO)C(=O)O 10704 [0,0,0,0,0,0|2,0,2]=4 45 B6R0.3 N[C@H](CS)C(=O)O 12314 [0,0,0,0,0,0|2,0,2]=4 46 B6R0.3 N[C@H](CS)C(=O)O 16838 [0,0,0,0,0,0|2,0,2]=4 47 B6R0.3 N[C@H](CS)C(=O)O 23177 [0,0,0,0,0,0|2,0,2]=4 48 B6R0.3 N[C@H](CS)C(=O)O 29024 [0,0,0,0,0,0|2,0,2]=4 49 B5R0.1 CC#CC(=O)O 16226 [1,0,0,0,0,0|0,0,2]=3 50 B5R0.1 CC(=O)\C=N\O 13359 [1,0,0,0,0,0|3,0,0]=4 51 B5R0.1 CC(=O)\C=N\O 31878 [1,0,0,0,0,0|3,0,0]=4 52 B5R0.1 CC(C)=CC=O 3075 [1,0,0,0,0,0|3,0,0]=4 53 B5R0.1 CCCC(=O)Cl 13241 [1,0,0,0,0,0|1,0,2]=4 54 B5R0.1 CNCC(=O)O 10995 [1,0,0,0,0,0|1,0,1]=3 55 B5R0.1 C\C=C\B(O)O 6022 [1,0,0,0,0,0|1,0,1]=3 56 B5R0.1 N#CCC(=O)O 20139 [1,0,0,0,0,0|1,0,2]=4 57 B5R0.1 NCCC(=O)O 10996 [1,0,0,0,0,0|1,0,2]=4 58 B5R0.1 O=C(O)CCCl 13689 [1,0,0,0,0,0|1,0,2]=4 59 B5R0.1 O=C(O)CCO 12598 [1,0,0,0,0,0|1,0,2]=4 60 B5R0.1 O=C(O)CCS 36422 [1,0,0,0,0,0|1,0,2]=4 61 B5R0.1 O=C(O)\C=C\Cl 35750 [1,0,0,0,0,0|1,0,0]=2 62 B5R0.1 O=C(O)\C=C\I 11671 [1,0,0,0,0,0|1,0,0]=2 63 B5R0.3 C=CC(=O)CO 32353 [1,0,0,0,0,0|1,0,2]=4 64 B5R0.3 CO[C@@H](C)CO 26646 [1,0,0,0,0,0|1,0,2]=4 65 B5R0.3 O=CC(Cl)C=O 27131 [1,0,0,0,0,0|2,0,1]=4 66 B5R0.5 C=C(C)B(O)O 29476 [1,0,0,0,0,0|1,0,1]=3 67 B5R0.5 C=C(C)C(=C)C 36156 [1,0,0,0,0,0|2,0,0]=3 68 B5R0.5 C=C(C)C(=O)Cl 45061 [1,0,0,0,0,0|1,0,0]=2 69 B5R0.5 C=C(C)C(=O)[O-] 13118 [1,0,0,0,0,0|0,0,1]=2 70 B5R0.5 C=C(C)C(=O)[O-] 13119 [1,0,0,0,0,0|0,0,1]=2 71 B5R0.5 C=C(C)C(=O)[O-] 21062 [1,0,0,0,0,0|0,0,1]=2 72 B5R0.5 C=C(C)C(=O)[O-] 21065 [1,0,0,0,0,0|0,0,1]=2 73 B5R0.5 CC(=O)C(=O)O 18177 [1,0,0,0,0,0|1,0,0]=2 74 B5R0.5 CC(=O)C(C)Br 12679 [1,0,0,0,0,0|2,0,1]=4 75 B5R0.5 CC(Br)C(=O)Cl 35707 [1,0,0,0,0,0|2,0,1]=4 76 B5R0.5 CC(C)B(O)O 7987 [1,0,0,0,0,0|1,0,2]=4 77 B5R0.5 CC(C)C(=O)Cl 18648 [1,0,0,0,0,0|1,0,1]=3 78 B5R0.5 CC(C)C(C)O 32297 [1,0,0,0,0,0|1,0,2]=4 79 B5R0.5 CC(C)C(N)=O 21345 [1,0,0,0,0,0|1,0,1]=3 80 B5R0.5 CC(Cl)C(=O)O 5746 [1,0,0,0,0,0|1,0,1]=3 81 B5R0.5 CC(F)C(=O)O 13698 [1,0,0,0,0,0|1,0,1]=3 82 B5R0.5 CC(N)C(=O)O 11009 [1,0,0,0,0,0|1,0,1]=3 83 B5R0.5 CC(O)C(=O)O 30331 [1,0,0,0,0,0|1,0,1]=3 84 B5R0.5 CC(O)C(=O)[O-] 20459 [1,0,0,0,0,0|1,0,2]=4 85 B5R0.5 CN(C)C(=N)N 19198 [1,0,0,0,0,0|3,0,0]=4 86 B5R0.5 CN(C)C(=O)Cl 29326 [1,0,0,0,0,0|2,0,0]=3 87 B5R0.5 CN(C)C(=S)Cl 35206 [1,0,0,0,0,0|2,1,0]=4 88 B5R0.5 C[C@@H](Br)C(=O)O 26125 [1,0,0,0,0,0|1,0,1]=3 89 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [1,0,0,0,0,0|1,0,1]=3 90 B5R0.5 C[C@@H](N)C(=O)O 11002 [1,0,0,0,0,0|1,0,1]=3 91 B5R0.5 C[C@@H](N)C(N)=O 12667 [1,0,0,0,0,0|2,0,1]=4 92 B5R0.5 C[C@@H](O)C(=O)O 16738 [1,0,0,0,0,0|1,0,1]=3 93 B5R0.5 C[C@H](Br)C(=O)O 8278 [1,0,0,0,0,0|1,0,1]=3 94 B5R0.5 C[C@H](N)C(=O)O 12862 [1,0,0,0,0,0|1,0,1]=3 95 B5R0.5 C[C@H](N)C(N)=O 5715 [1,0,0,0,0,0|2,0,1]=4 96 B5R0.5 C[C@H](O)C(=O)O 26021 [1,0,0,0,0,0|1,0,1]=3 97 B5R0.5 C[N+](C)=C(Cl)Cl 32209 [1,0,0,0,0,0|3,0,0]=4 98 B5R0.5 NC(=O)C(N)=O 17273 [1,0,0,0,0,0|3,0,0]=4 99 B5R0.5 O=C(O)C(=O)O 17416 [1,0,0,0,0,0|2,0,0]=3 100 B5R0.5 O=C(O)C(=O)O 22393 [1,0,0,0,0,0|2,0,0]=3 101 B5R0.5 O=C(O)C(F)F 12637 [1,0,0,0,0,0|2,0,1]=4 102 B5R0.5 [*]C(=O)[C@H](C)N 24898 [1,0,0,0,0,0|2,0,1]=4 103 B7R0.5 C=CC[C@@H](N)C(=O)O 29739 [0,1,0,0,0,0|1,0,2]=4 104 B7R0.5 C=CC[C@H](N)C(=O)O 29738 [0,1,0,0,0,0|1,0,2]=4 105 B7R0.5 CCCC(C)C(=O)Cl 21794 [0,1,0,0,0,0|1,0,2]=4 106 B7R0.5 CCCC(C)C(=O)O 2465 [0,1,0,0,0,0|0,0,2]=3 107 B7R0.5 CCC[C@H](C)C(=O)O 5642 [0,1,0,0,0,0|0,0,2]=3 108 B7R0.5 CCC[C@H](N)C(=O)O 5727 [0,1,0,0,0,0|1,0,2]=4 109 B7R0.5 CCOC(=S)C(N)=O 24587 [0,1,0,0,0,0|2,0,1]=4 110 B7R0.5 NC(CCO)C(=O)O 13833 [0,1,0,0,0,0|1,0,2]=4 111 B7R0.5 NC(CCS)C(=O)O 19432 [0,1,0,0,0,0|1,0,2]=4 112 B7R0.5 NCCC(N)C(=O)O 13824 [0,1,0,0,0,0|1,0,2]=4 113 B7R0.5 NCCC(N)C(=O)O 14752 [0,1,0,0,0,0|1,0,2]=4 114 B7R0.5 NCCC(O)C(=O)O 23215 [0,1,0,0,0,0|1,0,2]=4 115 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [0,1,0,0,0,0|1,0,2]=4 116 B7R0.5 NCC[C@H](N)C(=O)O 35110 [0,1,0,0,0,0|1,0,2]=4 117 B7R0.5 NCC[C@H](O)C(=O)O 5719 [0,1,0,0,0,0|1,0,2]=4 118 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [0,1,0,0,0,0|1,0,2]=4 119 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [0,1,0,0,0,0|1,0,2]=4 120 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [0,1,0,0,0,0|1,0,2]=4 121 B7R0.5 N[C@H](CCO)C(=O)O 13826 [0,1,0,0,0,0|1,0,2]=4 122 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [0,1,0,0,0,0|1,0,2]=4 123 B7R0.10 C=C(CBr)C(=O)OC 17371 [0,1,0,0,0,0|1,0,2]=4 124 B7R0.10 C=C(CCl)C(=O)OC 17372 [0,1,0,0,0,0|1,0,2]=4 125 B7R0.10 C=C(CO)C(=O)OC 17373 [0,1,0,0,0,0|1,0,2]=4 126 B7R0.10 CCC(Br)C(=O)OC 20191 [0,1,0,0,0,0|1,0,2]=4 127 B7R0.10 CC[C@@H](N)C(=O)OC 31750 [0,1,0,0,0,0|1,0,2]=4 128 B7R0.10 COC(=O)C(O)OC 17980 [0,1,0,0,0,0|2,0,1]=4 129 B7R0.10 CON(C)C(=O)CCl 18657 [0,1,0,0,0,0|3,0,0]=4 130 B7R0.13 CCC(C)(C)C(=O)Cl 36536 [0,1,0,0,0,0|1,0,2]=4 131 B7R0.13 CCC(C)(N)C(=O)O 30150 [0,1,0,0,0,0|0,0,2]=3 132 B7R0.13 CCC(F)(F)C(=O)O 15470 [0,1,0,0,0,0|1,0,2]=4 133 B7R0.13 CC[C@@](C)(N)C(=O)O 30164 [0,1,0,0,0,0|0,0,2]=3 134 B7R0.13 CC[C@](C)(N)C(=O)O 29949 [0,1,0,0,0,0|0,0,2]=3 135 B7R0.13 CC[C@](C)(N)C(=O)O 35837 [0,1,0,0,0,0|0,0,2]=3 136 B7R0.13 C[C@@](N)(CS)C(=O)O 28165 [0,1,0,0,0,0|1,0,2]=4 137 B7R0.13 C[C@](N)(CO)C(=O)O 25597 [0,1,0,0,0,0|1,0,2]=4 138 B7R0.15 CC[C@H](CO)C(=O)O 14232 [0,1,0,0,0,0|0,0,2]=3 139 B7R0.15 COC(OC)C(C)=O 9977 [0,1,0,0,0,0|2,0,1]=4 140 B7R0.16 CC(=O)C(=O)C(C)Br 32080 [0,1,0,0,0,0|2,0,1]=4 141 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,1,0,0,0,0|1,0,2]=4 142 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,1,0,0,0,0|1,0,2]=4 143 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,1,0,0,0,0|1,0,2]=4 144 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,1,0,0,0,0|1,0,2]=4 145 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,1,0,0,0,0|1,0,2]=4 146 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,1,0,0,0,0|1,0,2]=4 147 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,1,0,0,0,0|1,0,2]=4 148 B7R0.16 CN(C)C(=O)C(=O)O 12917 [0,1,0,0,0,0|2,0,0]=3 149 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,1,0,0,0,0|1,0,2]=4 150 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,1,0,0,0,0|1,0,2]=4 151 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,1,0,0,0,0|1,0,2]=4 152 B7R0.16 O=C(O)C(=O)C(Br)Br 44866 [0,1,0,0,0,0|2,0,1]=4 153 B7R0.16 O=C(O)C(O)C(=O)O 2066 [0,1,0,0,0,0|2,0,1]=4 154 B7R1.4 CC1=C(Br)SC=C1 5191 [0,0,0,1,0,0|1,1,1]=4 155 B7R1.4 CC1=C(C)SC=C1 7751 [0,0,0,1,0,0|1,1,1]=4 156 B7R1.4 CC1=C(Cl)SC=C1 5164 [0,0,0,1,0,0|1,1,1]=4 157 B7R1.4 CC1=C(N)ON=C1 19884 [0,0,0,1,0,0|2,0,0]=3 158 B7R1.4 CC1=C(S)C=CO1 7060 [0,0,0,1,0,0|2,0,1]=4 159 B7R1.4 CC1=C(S)C=CO1 9968 [0,0,0,1,0,0|2,0,1]=4 160 B7R1.4 CC1=CNN=C1C 36259 [0,0,0,1,0,0|3,0,0]=4 161 B7R1.4 CC1=COC=C1C 15014 [0,0,0,1,0,0|3,0,0]=4 162 B7R1.4 CC1=CSC=C1Br 21832 [0,0,0,1,0,0|3,0,0]=4 163 B7R1.4 CC1CCNC1=O 18075 [0,0,0,1,0,0|1,0,2]=4 164 B7R1.4 CC1OCCC1=O 7120 [0,0,0,1,0,0|2,0,1]=4 165 B7R1.4 CN1CCCC1=O 17618 [0,0,0,1,0,0|2,0,1]=4 166 B7R1.4 NC1CCOC1=O 6982 [0,0,0,1,0,0|1,0,2]=4 167 B7R1.4 N[C@@H]1CCOC1=O 14743 [0,0,0,1,0,0|1,0,2]=4 168 B7R1.4 N[C@H]1CCOC1=O 13830 [0,0,0,1,0,0|1,0,2]=4 169 B7R1.4 O=C1OCCC1Br 10714 [0,0,0,1,0,0|1,0,2]=4 170 B7R1.4 OC1=C(O)OC=C1 22257 [0,0,0,1,0,0|1,0,2]=4 171 B7R1.18 O=C(O)C1CCC1 14139 [0,0,0,1,0,0|0,0,2]=3 172 B7R1.18 O=C(O)C1CCN1 19101 [0,0,0,1,0,0|1,0,1]=3 173 B7R1.18 O=C(O)C1CCN1 24713 [0,0,0,1,0,0|1,0,1]=3 174 B7R1.18 O=C(O)C1CCO1 18479 [0,0,0,1,0,0|1,0,1]=3 175 B7R1.18 O=C(O)C1CNC1 10160 [0,0,0,1,0,0|1,0,2]=4 176 B7R1.18 O=C(O)C1CNC1 30447 [0,0,0,1,0,0|1,0,2]=4 177 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [0,0,0,1,0,0|1,0,1]=3 178 B7R1.19 CC1(C(=O)O)CC1 16037 [0,0,0,1,0,0|0,0,2]=3 179 B7R1.19 NC1(C(=O)O)CC1 11063 [0,0,0,1,0,0|1,0,2]=4 180 B7R1.19 NC1(C(=O)O)CC1 13872 [0,0,0,1,0,0|1,0,2]=4 181 B7R1.19 NC1(C(=O)O)CC1 13873 [0,0,0,1,0,0|1,0,2]=4 182 B7R1.19 O=C(O)C1(O)CC1 12465 [0,0,0,1,0,0|1,0,2]=4 183 B7R0.2 C=CC(C)CC(=O)O 21406 [0,0,0,0,0,1|0,0,2]=3 184 B7R0.2 CCC(=O)CC(C)=O 24813 [0,0,0,0,0,1|2,0,1]=4 185 B7R0.2 CCC(C)CC(=O)O 11272 [0,0,0,0,0,1|0,0,2]=3 186 B7R0.2 CCC(N)CC(=O)O 13448 [0,0,0,0,0,1|1,0,2]=4 187 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,0,0,0,0,1|0,0,2]=3 188 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,0,0,0,0,1|0,0,2]=3 189 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,0,0,0,0,1|0,0,1]=2 190 B7R0.2 CN\C(C)=C\C(C)=O 12814 [0,0,0,0,0,1|2,0,0]=3 191 B7R0.2 COC(=O)CC(C)=O 24182 [0,0,0,0,0,1|3,0,0]=4 192 B7R0.2 COC(=O)NC(N)=O 12458 [0,0,0,0,0,1|3,0,0]=4 193 B4R0.1 C#CC(=O)O 23201 [2,0,0,0,0,0|0,0,2]=4 194 B4R0.1 C#CC(C)=O 2024 [2,0,0,0,0,0|0,0,2]=4 195 B4R0.1 C=C(C)CCl 20429 [2,0,0,0,0,0|1,0,1]=4 196 B4R0.1 C=CC(=O)O 21090 [2,0,0,0,0,0|0,0,0]=2 197 B4R0.1 C=CC(N)=O 14147 [2,0,0,0,0,0|1,0,0]=3 198 B4R0.1 C=C[N+](=O)[O-] 14436 [2,0,0,0,0,0|1,0,1]=4 199 B4R0.1 CC(=O)CBr 24199 [2,0,0,0,0,0|1,0,1]=4 200 B4R0.1 CC(C)=CBr 29713 [2,0,0,0,0,0|1,0,0]=3 201 B4R0.1 CC=C(C)C 2026 [2,0,0,0,0,0|0,0,1]=3 202 B4R0.1 CCC(C)O 6718 [2,0,0,0,0,0|0,0,2]=4 203 B4R0.1 CCC([NH-])=O 10938 [2,0,0,0,0,0|1,0,1]=4 204 B4R0.1 CC[C@@H](C)O 6717 [2,0,0,0,0,0|0,0,2]=4 205 B4R0.1 CN(C)C=O 23341 [2,0,0,0,0,0|1,0,0]=3 206 B4R0.1 COC(C)=N 2122 [2,0,0,0,0,0|2,0,0]=4 207 B4R0.1 C\C(N)=N\O 31948 [2,0,0,0,0,0|2,0,0]=4 208 B4R0.1 C\C=C(/C)Br 29073 [2,0,0,0,0,0|1,0,0]=3 209 B4R0.1 NCC(=O)O 18924 [2,0,0,0,0,0|1,0,1]=4 210 B4R0.1 O=C(O)CBr 13144 [2,0,0,0,0,0|1,0,1]=4 211 B4R0.1 O=CC(=O)O 19965 [2,0,0,0,0,0|1,0,0]=3 212 B4R0.2 C\C=C\CC 19602 [2,0,0,0,0,0|1,0,1]=4 213 B4R0.2 C\C=C\CO 21075 [2,0,0,0,0,0|0,0,1]=3 214 B6R0.1 CC#CC(=O)OC 12783 [1,1,0,0,0,0|0,0,2]=4 215 B6R0.1 CCOC(=O)NO 12451 [1,1,0,0,0,0|1,0,1]=4 216 B6R0.1 CC\C=C(/C)C=O 36081 [1,1,0,0,0,0|1,0,1]=4 217 B6R0.1 CNCC(=O)OC 10901 [1,1,0,0,0,0|1,0,1]=4 218 B6R0.1 COC(=O)NC=O 23790 [1,1,0,0,0,0|2,0,0]=4 219 B6R0.1 COC(=O)\C=C\F 12658 [1,1,0,0,0,0|1,0,0]=3 220 B6R0.1 COC(=O)\C=C\I 11669 [1,1,0,0,0,0|1,0,0]=3 221 B6R0.2 CC(=O)\C=C(/C)N 12810 [1,1,0,0,0,0|1,0,0]=3 222 B6R0.2 CC(C)=CC(=O)Cl 35639 [1,1,0,0,0,0|1,0,0]=3 223 B6R0.2 CC(C)=CC(=O)O 21295 [1,1,0,0,0,0|0,0,0]=2 224 B6R0.2 CC(O)CC(=O)O 13860 [1,1,0,0,0,0|0,0,2]=4 225 B6R0.2 CN(C)CC(=O)O 21520 [1,1,0,0,0,0|1,0,1]=4 226 B6R0.2 C[C@@H](N)CC(=O)O 30087 [1,1,0,0,0,0|0,0,2]=4 227 B6R0.2 C[C@H](N)CC(=O)O 13856 [1,1,0,0,0,0|0,0,2]=4 228 B6R0.2 O=C(O)CC(=O)O 35063 [1,1,0,0,0,0|1,0,1]=4 229 B6R0.4 C=CCCC(=O)O 20009 [1,1,0,0,0,0|0,0,2]=4 230 B6R0.4 CCNCC(=O)O 23122 [1,1,0,0,0,0|0,0,2]=4 231 B6R0.4 CC\C=C\C(C)=O 32068 [1,1,0,0,0,0|1,0,0]=3 232 B6R0.4 CO\C=C\C(C)=O 28206 [1,1,0,0,0,0|1,0,0]=3 233 B6R0.4 O=C(O)CCCBr 3754 [1,1,0,0,0,0|0,0,2]=4 234 B6R0.4 O=C(O)CCCS 36247 [1,1,0,0,0,0|0,0,2]=4 235 B6R0.5 C\C=C\P(=O)(O)O 36014 [1,1,0,0,0,0|1,0,0]=3 236 B6R0.5 C\C=C\P(=O)(O)O 36015 [1,1,0,0,0,0|1,0,0]=3 237 B6R0.7 CC(=O)C(C)(C)O 20018 [1,1,0,0,0,0|1,0,1]=4 238 B6R0.7 CC(C)(Br)C(=O)Br 18672 [1,1,0,0,0,0|1,0,1]=4 239 B6R0.7 CC(C)(C)C(=O)O 16826 [1,1,0,0,0,0|0,0,1]=3 240 B6R0.7 CC(C)(C)C(=O)[O-] 31972 [1,1,0,0,0,0|0,0,2]=4 241 B6R0.7 CC(C)(C)C(O)=S 15276 [1,1,0,0,0,0|0,1,1]=4 242 B6R0.7 CC(C)(N)C(=O)O 16474 [1,1,0,0,0,0|0,0,1]=3 243 B6R0.7 CC(C)(N)C(N)=O 31964 [1,1,0,0,0,0|1,0,1]=4 244 B6R0.7 CC(F)(F)C(=O)O 35923 [1,1,0,0,0,0|1,0,1]=4 245 B8R0.2 CCC(C)C(N)C(=O)O 12389 [0,1,0,0,0,1|0,0,2]=4 246 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O 17263 [0,1,0,0,0,1|0,0,2]=4 247 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 15615 [0,1,0,0,0,1|0,0,2]=4 248 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 12311 [0,1,0,0,0,1|0,0,2]=4 249 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 21625 [0,1,0,0,0,1|0,0,2]=4 250 B8R0.2 CO[C@@H](C)[C@@H](N)C(=O)O 35398 [0,1,0,0,0,1|1,0,1]=4 251 B8R0.2 CO[C@@H](C)[C@H](N)C(=O)O 20963 [0,1,0,0,0,1|1,0,1]=4 252 B8R0.2 O=C\C(Br)=C(/Br)C(=O)O 13738 [0,1,0,0,0,1|2,0,0]=4 253 B8R0.5 CCN\C(C)=C\C(C)=O 12816 [0,1,0,0,0,1|1,0,1]=4 254 B8R0.19 CCC(=O)CC(=O)OC 18684 [0,1,0,0,0,1|1,0,1]=4 255 B8R0.19 COC(=O)OC(=O)OC 13758 [0,1,0,0,0,1|2,0,0]=4 256 B8R0.3 CCOC(=O)C(=O)CC 24313 [0,2,0,0,0,0|1,0,1]=4 257 B8R0.12 C=CCC(C)(C)C(=O)O 12797 [0,2,0,0,0,0|0,0,2]=4 258 B8R0.12 C=CC[C@@](C)(N)C(=O)O 30177 [0,2,0,0,0,0|0,0,2]=4 259 B8R0.12 C=CC[C@](C)(N)C(=O)O 30178 [0,2,0,0,0,0|0,0,2]=4 260 B8R0.12 CC(C)(CCN)C(=O)O 33781 [0,2,0,0,0,0|0,0,2]=4 261 B8R0.13 CC[C@](C)(N)C(=O)OC 30388 [0,2,0,0,0,0|0,0,2]=4 262 B8R0.37 CC(C)[C@@](C)(N)C(=O)O 30171 [0,2,0,0,0,0|0,0,2]=4 263 B8R0.37 CC(C)[C@](C)(N)C(=O)O 30148 [0,2,0,0,0,0|0,0,2]=4 264 B8R0.27 CC(C)(C)C(=O)C(=O)O 14270 [0,2,0,0,0,0|1,0,1]=4 265 B6R1.2 BrC1=CC=CO1 6929 [1,0,0,1,0,0|1,0,1]=4 266 B6R1.2 BrC1=CC=NO1 14443 [1,0,0,1,0,0|2,0,0]=4 267 B6R1.2 CC1=CC=CO1 11230 [1,0,0,1,0,0|1,0,1]=4 268 B6R1.2 CC1=CC=NO1 8634 [1,0,0,1,0,0|2,0,0]=4 269 B6R1.2 NC1=CC=NO1 24641 [1,0,0,1,0,0|2,0,0]=4 270 B6R1.2 O=C1C=CCC1 9803 [1,0,0,1,0,0|1,0,0]=3 271 B6R1.2 O=C1C=CCN1 23871 [1,0,0,1,0,0|1,0,0]=3 272 B6R1.2 O=C1C=CNN1 23624 [1,0,0,1,0,0|2,0,0]=4 273 B6R1.2 O=C1C=CON1 27643 [1,0,0,1,0,0|2,0,0]=4 274 B6R1.2 O=C1C=CSN1 20292 [1,0,0,1,0,0|2,0,0]=4 275 B6R1.2 O=C1NCCO1 8624 [1,0,0,1,0,0|1,0,1]=4 276 B6R1.2 OC1=CC=NN1 23482 [1,0,0,1,0,0|2,0,0]=4 277 B6R1.11 O=C(O)C1CC1 10557 [1,0,0,1,0,0|0,0,2]=4 278 B6R1.6 O=CC1CCC1 23840 [1,0,0,1,0,0|0,0,2]=4 279 B8R1.1 COC1=CC(=O)NC1 26246 [0,0,0,1,0,1|2,0,0]=4 280 B8R1.4 CC1=CC(=O)NN=C1 11016 [0,0,0,1,0,1|2,0,0]=4 281 B8R1.4 CC1=CC(O)=NC=C1 1206 [0,0,0,1,0,1|1,0,1]=4 282 B8R1.4 CC1=CC=CC(O)=N1 1114 [0,0,0,1,0,1|1,0,1]=4 283 B8R1.4 CC1=CN=CC(O)=C1 6629 [0,0,0,1,0,1|2,0,0]=4 284 B8R1.4 CC1=NC(O)=NC=C1 22005 [0,0,0,1,0,1|1,0,1]=4 285 B8R1.18 CC1=C(C)OC(=O)O1 2328 [0,0,0,1,0,1|0,0,0]=2 286 B8R1.18 CC1=C(C)OC(N)=N1 23942 [0,0,0,1,0,1|1,0,0]=3 287 B8R1.18 CC1=CC(=O)OC1=O 35240 [0,0,0,1,0,1|1,0,0]=3 288 B8R1.18 CC1=NC(C)=C(C)O1 8636 [0,0,0,1,0,1|1,0,0]=3 289 B8R1.5 CC1=C(O)C=NC=C1 15184 [0,1,0,1,0,0|1,0,1]=4 290 B8R1.5 CC1=C(O)N=NC=C1 19780 [0,1,0,1,0,0|1,0,1]=4 291 B8R1.5 CC1=CC=CC=C1O 15714 [0,1,0,1,0,0|1,0,1]=4 292 B8R1.5 CC1=CC=CN=C1O 14401 [0,1,0,1,0,0|1,0,1]=4 293 B8R1.5 CC1=CC=CN=C1O 8871 [0,1,0,1,0,0|1,0,1]=4 294 B8R1.5 CC1=NC=CC=C1O 6626 [0,1,0,1,0,0|1,0,1]=4 295 B8R1.5 CC1=NC=CN=C1O 34244 [0,1,0,1,0,0|1,0,1]=4 296 B8R1.7 O=C(O)C1=CC=CN1 15698 [0,1,0,1,0,0|0,0,2]=4 297 B8R1.7 O=C(O)C1=CC=CO1 6946 [0,1,0,1,0,0|0,0,2]=4 298 B8R1.7 O=C(O)C1=CC=CS1 5157 [0,1,0,1,0,0|0,0,2]=4 299 B8R1.7 O=C(O)C1=CC=NN1 12935 [0,1,0,1,0,0|1,0,1]=4 300 B8R1.7 O=C(O)C1=CC=NN1 35926 [0,1,0,1,0,0|1,0,1]=4 301 B8R1.7 O=C(O)C1=CC=NO1 8643 [0,1,0,1,0,0|1,0,1]=4 302 B8R1.7 O=C(O)C1=CC=NS1 30427 [0,1,0,1,0,0|1,0,1]=4 303 B8R1.7 O=C(O)C1=CN=CN1 9003 [0,1,0,1,0,0|1,0,1]=4 304 B8R1.7 O=C(O)C1=CN=CS1 14533 [0,1,0,1,0,0|1,0,1]=4 305 B8R1.7 O=C(O)C1=CNC=C1 8345 [0,1,0,1,0,0|0,0,2]=4 306 B8R1.7 O=C(O)C1=CNN=C1 13293 [0,1,0,1,0,0|1,0,1]=4 307 B8R1.7 O=C(O)C1=CNN=N1 13727 [0,1,0,1,0,0|2,0,0]=4 308 B8R1.7 O=C(O)C1=COC=C1 6945 [0,1,0,1,0,0|0,0,2]=4 309 B8R1.7 O=C(O)C1=COC=N1 11025 [0,1,0,1,0,0|1,0,1]=4 310 B8R1.7 O=C(O)C1=CON=C1 8775 [0,1,0,1,0,0|1,0,1]=4 311 B8R1.7 O=C(O)C1=CSC=C1 7735 [0,1,0,1,0,0|0,0,2]=4 312 B8R1.7 O=C(O)C1=CSC=N1 35764 [0,1,0,1,0,0|1,0,1]=4 313 B8R1.7 O=C(O)C1=NC=CN1 25373 [0,1,0,1,0,0|1,0,1]=4 314 B8R1.7 O=C(O)C1=NC=CS1 16257 [0,1,0,1,0,0|1,0,1]=4 315 B8R1.7 O=C(O)C1=NN=CS1 18394 [0,1,0,1,0,0|2,0,0]=4 316 B8R1.7 O=C(O)C1=NOC=C1 12341 [0,1,0,1,0,0|1,0,1]=4 317 B8R1.7 O=C(O)C1=NSC=C1 22100 [0,1,0,1,0,0|1,0,1]=4 318 B8R1.7 O=C(O)C1CCCC1 14153 [0,1,0,1,0,0|0,0,2]=4 319 B8R1.7 O=C(O)C1CCCN1 20613 [0,1,0,1,0,0|0,0,2]=4 320 B8R1.7 O=C(O)C1CCCO1 7088 [0,1,0,1,0,0|0,0,2]=4 321 B8R1.7 O=C(O)C1CCNC1 10439 [0,1,0,1,0,0|0,0,2]=4 322 B8R1.7 O=C(O)C1CCNC1 16223 [0,1,0,1,0,0|0,0,2]=4 323 B8R1.7 O=C(O)C1CCOC1 22077 [0,1,0,1,0,0|0,0,2]=4 324 B8R1.7 O=C(O)[C@@H]1C=CCN1 13924 [0,1,0,1,0,0|0,0,2]=4 325 B8R1.7 O=C(O)[C@@H]1CCCO1 5795 [0,1,0,1,0,0|0,0,2]=4 326 B8R1.7 O=C(O)[C@@H]1CCNC1 11127 [0,1,0,1,0,0|0,0,2]=4 327 B8R1.7 O=C(O)[C@@H]1CCNC1 15979 [0,1,0,1,0,0|0,0,2]=4 328 B8R1.7 O=C(O)[C@@H]1COCN1 16415 [0,1,0,1,0,0|1,0,1]=4 329 B8R1.7 O=C(O)[C@@H]1CSCN1 8297 [0,1,0,1,0,0|1,0,1]=4 330 B8R1.7 O=C(O)[C@H]1CCCN1 10979 [0,1,0,1,0,0|0,0,2]=4 331 B8R1.7 O=C(O)[C@H]1CCCO1 5796 [0,1,0,1,0,0|0,0,2]=4 332 B8R1.7 O=C(O)[C@H]1CCNC1 11126 [0,1,0,1,0,0|0,0,2]=4 333 B8R1.7 O=C(O)[C@H]1CCNC1 15978 [0,1,0,1,0,0|0,0,2]=4 334 B8R1.7 OB(O)C1=CCCC1 27230 [0,1,0,1,0,0|1,0,1]=4 335 B8R1.23 C=C1CC(C(=O)O)C1 36024 [0,1,0,1,0,0|0,0,2]=4 336 B8R1.23 CC1CC(C(=O)O)C1 27314 [0,1,0,1,0,0|0,0,2]=4 337 B8R1.23 CN1CC(C(=O)O)C1 36075 [0,1,0,1,0,0|0,0,2]=4 338 B8R1.23 NC1CC(C(=O)O)C1 29386 [0,1,0,1,0,0|0,0,2]=4 339 B8R1.23 O=C1CC(C(=O)O)C1 14220 [0,1,0,1,0,0|1,0,1]=4 340 B8R1.78 CC1(C(=O)O)COC1 14214 [0,1,0,1,0,0|0,0,2]=4 341 B8R1.78 NC1(C(=O)O)CCC1 13879 [0,1,0,1,0,0|0,0,2]=4 342 B8R1.78 NC1(C(=O)O)CCC1 19788 [0,1,0,1,0,0|0,0,2]=4 343 B8R1.78 O=C(O)C1(Br)CCC1 35338 [0,1,0,1,0,0|0,0,2]=4 344 B8R1.11 CC1=C(C=O)SC=C1 5183 [0,1,0,1,0,0|0,1,1]=4 345 B8R1.11 CC1=C(C=O)SC=C1 9495 [0,1,0,1,0,0|0,1,1]=4 346 B8R1.11 O=CC1=C(Br)C=CO1 7803 [0,1,0,1,0,0|1,0,1]=4 347 B8R1.25 O=C1C(=O)C(O)=C1O 13708 [0,1,0,1,0,0|2,0,0]=4 348 B8R1.38 COC(=O)C1CCC1 23839 [0,1,0,1,0,0|0,0,2]=4 349 B8R1.38 COC(=O)C1CCN1 23978 [0,1,0,1,0,0|1,0,1]=4 350 B8R1.39 COC(=O)C1(C)CC1 23210 [0,1,0,1,0,0|0,0,2]=4 351 B8R1.50 CC1=C(C)C(N)=NN1 30322 [0,1,0,1,0,0|2,0,0]=4 352 B8R1.50 CC1=C(C)C(N)=NO1 4041 [0,1,0,1,0,0|1,0,0]=3 353 B8R1.50 CC1=C(O)C(=O)CO1 7034 [0,1,0,1,0,0|1,0,0]=3 354 B8R1.50 CC1=NOC(C)=C1Br 8720 [0,1,0,1,0,0|2,0,0]=4 355 B8R1.50 CC1=NOC(C)=C1I 3546 [0,1,0,1,0,0|2,0,0]=4 356 B8R1.50 CC1=NOC(C)=C1N 8659 [0,1,0,1,0,0|2,0,0]=4 357 B8R1.50 CC1=NOC(N)=C1C 8660 [0,1,0,1,0,0|1,0,0]=3 358 B8R1.50 CC1=NOC(N)=C1Cl 20103 [0,1,0,1,0,0|2,0,0]=4 359 B8R1.50 CC1C(=O)CCC1=O 2206 [0,1,0,1,0,0|1,0,1]=4 360 B8R1.50 NC1=C(O)COC1=O 35510 [0,1,0,1,0,0|1,0,0]=3 361 B8R1.63 CCC1(C(=O)O)CC1 23968 [0,1,0,1,0,0|0,0,2]=4