0 B5R0.5 C=C(C)C(=O)[O-] D91355 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.5 C=C(C)C(C)=O D87596 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.5 C=C(C)C(C)C D89792 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.5 CC(=O)[C@H](C)O D93492 [0,0,0,0,0,0|1,0,0]=1 4 B5R0.5 CC(C)=C(C)C D89701 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.5 CC(C)C(=O)Br D91083 [0,0,0,0,0,0|2,0,0]=2 6 B5R0.5 CC(Cl)C(C)Cl D89633 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.5 CN(C)C(=S)S D89709 [0,0,0,0,0,0|2,2,0]=4 8 B5R0.5 C[C@H](Cl)C(Cl)Cl D92379 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.5 C[C@H](N)C(N)=O FD21068 [0,0,0,0,0,0|2,0,0]=2 10 B5R0.5 C[C@H](O)C(N)=O D91225 [0,0,0,0,0,0|1,0,0]=1 11 B5R0.5 O=C(O)C(=O)O A11520 [0,0,0,0,0,0|1,0,1]=2 12 B5R0.5 O=C(O)[C@@H](F)Cl AT19759 [0,0,0,0,0,0|2,0,0]=2 13 B5R0.5 O=C(O)[C@@H](F)Cl AT19773 [0,0,0,0,0,0|2,0,0]=2 14 B5R0.5 O=C([O-])C(=O)[O-] H10855 [0,0,0,0,0,0|1,0,3]=4 15 B4R0.1 C#C[C@H](C)Cl T70555 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 C#C[C@H](C)N AB10370 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 C=C(C)CC D91286 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.1 C=C(C)OC D91123 [1,0,0,0,0,0|3,0,0]=4 19 B4R0.1 C=C[C@H](C)Cl F11733 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 CC(=O)C#N N12035 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.1 CC(=O)CO S12357 [1,0,0,0,0,0|1,0,0]=2 22 B4R0.1 CC(=O)C[Hg+] C16200 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.1 CC(C)CI H11266 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.1 CC(C)CN D91216 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.1 CC(C)NO AT14836 [1,0,0,0,0,0|2,0,0]=3 26 B4R0.1 CCC(=O)Br D91967 [1,0,0,0,0,0|1,0,0]=2 27 B4R0.1 CC[C@H](C)N D86790 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 CC[Si](Cl)Cl D89935 [1,0,0,0,0,0|2,1,0]=4 29 B4R0.1 CSC(C)C D91165 [1,0,0,0,0,0|3,0,0]=4 30 B4R0.1 C[C@H](O)CBr D73281 [1,0,0,0,0,0|1,0,1]=3 31 B4R0.1 C[C@H](O)CN D91104 [1,0,0,0,0,0|1,0,1]=3 32 B4R0.1 C\C=C(/C)Br D88804 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 C\C=C(/C)Cl T70927 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.1 C\C=C(\C)Cl T70584 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.1 N=C(N)CCl C11400 [1,0,0,0,0,0|3,0,0]=4 36 B4R0.1 NC(=O)CF A10407 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.1 O=C(O)CI H11974 [1,0,0,0,0,0|1,0,0]=2 38 B4R0.1 O=C([O-])CO D90726 [1,0,0,0,0,0|0,0,1]=2 39 B4R0.1 O=CC(Cl)Cl D89627 [1,0,0,0,0,0|2,0,0]=3 40 B6R0.3 C=C(C)C(=O)NC AB9741 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.3 C=C(C)[C@@H](C)CC T70795 [0,1,0,0,0,0|3,0,0]=4 42 B6R0.3 CC(O)C(O)CO D88714 [0,1,0,0,0,0|0,0,2]=3 43 B6R0.3 CCC(=O)C(C)C 29430 [0,1,0,0,0,0|2,0,0]=3 44 B6R0.3 CCC(=O)[C@H](C)S D91606 [0,1,0,0,0,0|1,1,0]=3 45 B6R0.3 CCC(C)C(C)O D91394 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.3 CC[C@H](C)C(C)=O 29434 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.3 CC[C@H](Cl)C(=O)O T70777 [0,1,0,0,0,0|1,0,0]=2 48 B6R0.3 CC[C@H](Cl)C(=O)O T71033 [0,1,0,0,0,0|1,0,0]=2 49 B6R0.3 CC[C@H](N)C(=O)O 25311 [0,1,0,0,0,0|1,0,0]=2 50 B6R0.3 CC[C@H](N)C(N)=O 51886 [0,1,0,0,0,0|2,0,0]=3 51 B6R0.3 CC[C@H](N)C(N)=O I10148 [0,1,0,0,0,0|2,0,0]=3 52 B6R0.3 CC[C@H](O)C(=O)[O-] D90908 [0,1,0,0,0,0|0,0,1]=2 53 B6R0.3 CC[C@H](S)C(C)=O D91570 [0,1,0,0,0,0|1,1,0]=3 54 B6R0.3 CN(C)C(=O)CI 71320 [0,1,0,0,0,0|3,0,0]=4 55 B6R0.3 CN[C@@H](C)C(=O)O AT16587 [0,1,0,0,0,0|1,0,0]=2 56 B6R0.3 CN[C@@H](C)C(=O)O FD21048 [0,1,0,0,0,0|1,0,0]=2 57 B6R0.3 COC(=N)C(C)C F19214 [0,1,0,0,0,0|2,0,0]=3 58 B6R0.3 CS[C@@H](C)C(C)=O D91444 [0,1,0,0,0,0|1,1,0]=3 59 B6R0.3 C\C=C(/C)C(C)C T70959 [0,1,0,0,0,0|3,0,0]=4 60 B6R0.3 C\C=C(\C)C(C)=O D91447 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.3 NC[C@H](N)C(=O)O 36687 [0,1,0,0,0,0|1,0,0]=2 62 B6R0.3 O=C([O-])C(O)CO D90733 [0,1,0,0,0,0|0,0,1]=2 63 B6R0.7 C=C(C)C(C)(C)C D92378 [0,1,0,0,0,0|3,0,0]=4 64 B6R0.7 CC(C)(C)[S@@](=O)Cl 50782 [0,1,0,0,0,0|3,0,0]=4 65 B6R0.7 CC(C)S(=O)(=O)F AT20656 [0,1,0,0,0,0|2,0,1]=4 66 B6R0.7 CC(Cl)(Cl)C(=O)O D77631 [0,1,0,0,0,0|1,0,0]=2 67 B6R0.7 CC(Cl)(Cl)C(=O)[O-] D89649 [0,1,0,0,0,0|1,0,1]=3 68 B6R0.7 O=C(O)C(Br)(Br)Br D95394 [0,1,0,0,0,0|2,0,0]=3 69 B6R0.7 O=C(O)C(F)(F)F E72829 [0,1,0,0,0,0|2,0,0]=3 70 B6R0.7 O=C([O-])C(F)(F)F H10449 [0,1,0,0,0,0|2,0,1]=4 71 B6R0.2 C=C(C)CC(C)C D89820 [0,0,0,0,0,1|3,0,0]=4 72 B6R0.2 CC(=O)\C=C(\C)[O-] D91257 [0,0,0,0,0,1|1,0,2]=4 73 B6R0.2 CC(=O)\C=C(\C)[O-] D91267 [0,0,0,0,0,1|1,0,2]=4 74 B6R0.2 CC(=O)\C=C(\C)[O-] D91273 [0,0,0,0,0,1|1,0,2]=4 75 B6R0.2 CC(=O)\C=C(\C)[O-] H10081 [0,0,0,0,0,1|1,0,2]=4 76 B6R0.2 CC(=O)\C=C(\C)[O-] H10704 [0,0,0,0,0,1|1,0,2]=4 77 B6R0.2 CC(C)=CC(C)C T71140 [0,0,0,0,0,1|3,0,0]=4 78 B6R0.2 CC(C)C[C@H](C)O D97159 [0,0,0,0,0,1|2,0,1]=4 79 B6R0.2 CC(C)C[C@H](C)O D97160 [0,0,0,0,0,1|2,0,1]=4 80 B6R0.2 CC(C)OC(=O)Cl D97724 [0,0,0,0,0,1|2,0,0]=3 81 B6R0.2 CC(I)=CC(=O)O E72300 [0,0,0,0,0,1|1,0,1]=3 82 B6R0.2 CN(C)NC(N)=O D90233 [0,0,0,0,0,1|3,0,0]=4 83 B6R0.2 O=C(O)C=C(Cl)Cl A10419 [0,0,0,0,0,1|2,0,1]=4 84 B3R0.1 C=CCN 68202 [2,0,0,0,0,0|2,0,0]=4 85 B3R0.1 C=CCS D88323 [2,0,0,0,0,0|1,1,0]=4 86 B3R0.1 C\C=C/Br 23063 [2,0,0,0,0,0|1,0,1]=4 87 B3R0.1 C\C=C/Cl D89227 [2,0,0,0,0,0|1,0,1]=4 88 B3R0.1 C\C=C\Br D88739 [2,0,0,0,0,0|1,0,1]=4 89 B3R0.2 C=C(C)Cl D89355 [2,0,0,0,0,0|1,0,1]=4 90 B3R0.2 CC(=O)I D88212 [2,0,0,0,0,0|1,0,0]=3 91 B3R0.2 CC(=O)[O-] AC2627 [2,0,0,0,0,0|0,0,1]=3 92 B3R0.2 CC(=O)[O-] D74533 [2,0,0,0,0,0|0,0,1]=3 93 B3R0.2 CC(C)N D91217 [2,0,0,0,0,0|1,0,1]=4 94 B3R0.2 CC(C)[Mg+] F20330 [2,0,0,0,0,0|1,0,1]=4 95 B3R0.2 CC(C)[O-] T72084 [2,0,0,0,0,0|0,0,2]=4 96 B3R0.2 CC(C)[O-] T72816 [2,0,0,0,0,0|0,0,2]=4 97 B3R0.2 CC(O)=S A11392 [2,0,0,0,0,0|0,1,0]=3 98 B3R0.2 O=C([O-])[O-] AC2543 [2,0,0,0,0,0|0,0,2]=4 99 B3R0.2 O=C([O-])[O-] D78271 [2,0,0,0,0,0|0,0,2]=4 100 B5R0.1 C#CC[C@H](C)O F16209 [1,1,0,0,0,0|1,0,1]=4 101 B5R0.1 C=COC(C)C 28748 [1,1,0,0,0,0|2,0,0]=4 102 B5R0.1 CC(=O)CCN 89829 [1,1,0,0,0,0|1,0,0]=3 103 B5R0.1 CC(=O)\C=N\O 34785 [1,1,0,0,0,0|0,0,2]=4 104 B5R0.1 CCC=C(C)C D91353 [1,1,0,0,0,0|2,0,0]=4 105 B5R0.1 CCNC(=N)N C11147 [1,1,0,0,0,0|2,0,0]=4 106 B5R0.1 CCNC(N)=S D86340 [1,1,0,0,0,0|1,1,0]=4 107 B5R0.1 CCOC(C)=S 28959 [1,1,0,0,0,0|1,1,0]=4 108 B5R0.1 CN(C)CC=O D82969 [1,1,0,0,0,0|2,0,0]=4 109 B5R0.1 CN(C)CC=O D87734 [1,1,0,0,0,0|2,0,0]=4 110 B5R0.1 CNOC(C)=O T70513 [1,1,0,0,0,0|2,0,0]=4 111 B5R0.1 COC[C@H](C)N 88101 [1,1,0,0,0,0|1,0,1]=4 112 B5R0.1 COC[C@H](C)O E72455 [1,1,0,0,0,0|0,0,1]=3 113 B5R0.1 C[C@H](O)CCN C80087 [1,1,0,0,0,0|1,0,1]=4 114 B5R0.1 C\C=C\C(C)C D91327 [1,1,0,0,0,0|2,0,0]=4 115 B5R0.1 C\C=C\C(N)=O D89245 [1,1,0,0,0,0|1,0,1]=4 116 B5R0.1 NC(=O)CCCl S12033 [1,1,0,0,0,0|1,0,0]=3 117 B5R0.1 NOCC(=O)O AT14480 [1,1,0,0,0,0|0,0,0]=2 118 B5R0.3 C=C[C@@H](C)CC D91359 [1,1,0,0,0,0|2,0,0]=4 119 B5R0.3 CC[C@H](C)OC D88882 [1,1,0,0,0,0|1,0,1]=4 120 B5R0.3 CC\C(N)=N\O V10166 [1,1,0,0,0,0|1,0,0]=3 121 B5R0.3 COC(=O)CF F11448 [1,1,0,0,0,0|1,0,0]=3 122 B5R0.3 COC(C)OC D89692 [1,1,0,0,0,0|2,0,0]=4 123 B5R0.3 C[C@@H](CO)CBr D76160 [1,1,0,0,0,0|1,0,1]=4 124 B5R0.3 C\C(C=O)=C/N 30165 [1,1,0,0,0,0|1,0,1]=4 125 B5R0.3 C\C=C(/C)C=O D92433 [1,1,0,0,0,0|1,0,1]=4 126 B5R0.3 C\C=C(/C)CC D91312 [1,1,0,0,0,0|2,0,0]=4 127 B5R0.3 C\C=C(\C)CC T73073 [1,1,0,0,0,0|2,0,0]=4 128 B5R0.3 N=C(CO)NO D75090 [1,1,0,0,0,0|1,0,0]=3 129 B5R0.3 OC(CF)CF 96887 [1,1,0,0,0,0|1,0,1]=4 130 B5R0.3 O[C@@H](CF)CCl 94770 [1,1,0,0,0,0|1,0,1]=4 131 B5R0.4 CC(C)(C)C=O D78124 [1,1,0,0,0,0|1,0,0]=3 132 B5R0.4 CCS(=O)(=O)[O-] D78206 [1,1,0,0,0,0|1,0,1]=4 133 B5R0.4 CC[S@@](=O)([O-])=S D92265 [1,1,0,0,0,0|1,0,1]=4 134 B5R0.4 CNS(=O)(=O)O T72441 [1,1,0,0,0,0|2,0,0]=4 135 B7R0.2 CC[C@H](C)OC(=O)Cl F11295 [0,1,0,0,0,1|2,0,0]=4 136 B7R0.2 CN(C=O)CC(=O)O AC6048 [0,1,0,0,0,1|1,0,1]=4 137 B7R0.2 C\C(CC(C)C)=N\O D91365 [0,1,0,0,0,1|2,0,0]=4 138 B7R0.9 CC(C)(N)CC(=O)O 23715 [0,1,0,0,0,1|1,0,0]=3 139 B7R0.9 CC(C)(O)CC(=O)[O-] D90975 [0,1,0,0,0,1|0,0,1]=3 140 B7R0.16 CC(C)[C@H](Cl)C(=O)O C15445 [0,1,0,0,0,1|1,0,0]=3 141 B7R0.16 CC(C)[C@H]([15NH2])C(=O)O 41398 [0,1,0,0,0,1|1,0,0]=3 142 B7R0.16 C[C@@H](O)[C@H](N)C(N)=O I10653 [0,1,0,0,0,1|1,0,0]=3 143 B7R0.5 CCCC(=O)C(=O)O T71973 [0,2,0,0,0,0|0,0,2]=4 144 B7R0.5 CCC[C@H](C)C(C)=O T72174 [0,2,0,0,0,0|2,0,0]=4 145 B7R0.5 CCC[C@H](N)C(=O)O 69024 [0,2,0,0,0,0|1,0,0]=3 146 B7R0.5 CCOC(=O)C(Cl)Cl F16295 [0,2,0,0,0,0|2,0,0]=4 147 B7R0.5 CCOC(=O)[C@H](C)Cl D89296 [0,2,0,0,0,0|1,0,0]=3 148 B7R0.5 CCOC(=O)[C@H](C)F AT11652 [0,2,0,0,0,0|1,0,0]=3 149 B7R0.5 CCOC(=O)[C@H](C)N D87947 [0,2,0,0,0,0|1,0,0]=3 150 B7R0.5 CCO[C@@H](C)C(=O)O AC6305 [0,2,0,0,0,0|0,0,0]=2 151 B7R0.5 C[C@@H](CCCl)C(=O)Cl AC1921 [0,2,0,0,0,0|2,0,0]=4 152 B7R0.5 N#CC[C@H](N)C(=O)O FD21131 [0,2,0,0,0,0|1,0,0]=3 153 B7R0.5 NCC[C@H](N)C(=O)O W10603 [0,2,0,0,0,0|1,0,0]=3 154 B7R0.5 N[C@@H](CCS)C(=O)O D90809 [0,2,0,0,0,0|1,0,0]=3 155 B7R0.5 O=C(Cl)[C@@H](Br)CCBr D87595 [0,2,0,0,0,0|2,0,0]=4 156 B7R0.10 C=C[C@H](O)C(=O)OC T72662 [0,2,0,0,0,0|0,0,1]=3 157 B7R0.10 CCC(=O)\C(C)=N\O D86364 [0,2,0,0,0,0|1,0,1]=4 158 B7R0.10 CC[C@H](N)C(=O)OC F19412 [0,2,0,0,0,0|1,0,0]=3 159 B7R0.10 CN[C@@H](C)C(=O)OC C10941 [0,2,0,0,0,0|1,0,0]=3 160 B7R0.10 COC(=O)N(C)OC S11702 [0,2,0,0,0,0|1,0,0]=3 161 B7R0.10 COC(=O)[C@@H](N)CS FD3055 [0,2,0,0,0,0|1,0,0]=3 162 B7R0.10 CON(C)C(=O)CN AT14833 [0,2,0,0,0,0|2,0,0]=4 163 B7R0.10 C\C=C(\C)C(=O)OC D88382 [0,2,0,0,0,0|1,0,1]=4 164 B7R0.10 OC(CCl)C(O)CCl D90188 [0,2,0,0,0,0|1,0,1]=4 165 B7R0.10 O[C@@H](CS)[C@@H](O)CS D97824 [0,2,0,0,0,0|0,1,1]=4 166 B7R0.10 O[C@H](CCl)[C@@H](O)CCl D90186 [0,2,0,0,0,0|1,0,1]=4 167 B7R0.13 CC(C)(CCl)C(=O)Cl D78027 [0,2,0,0,0,0|2,0,0]=4 168 B7R0.13 CC(C)(CO)[N+](=O)[O-] D95399 [0,2,0,0,0,0|1,0,1]=4 169 B7R0.13 CC(C)(ON)C(=O)O 74210 [0,2,0,0,0,0|0,0,0]=2 170 B7R0.13 CNC(C)(C)C(=O)O AT16596 [0,2,0,0,0,0|1,0,0]=3 171 B7R0.13 C[C@](Br)(CBr)C(=O)O F11633 [0,2,0,0,0,0|1,0,0]=3 172 B7R0.14 CC(C)(C)C(=N)NO W18875 [0,2,0,0,0,0|2,0,0]=4 173 B7R0.14 CNC(=O)C(C)(C)C AC9083 [0,2,0,0,0,0|2,0,0]=4 174 B7R0.14 C\C(=N/O)C(C)(C)C D92134 [0,2,0,0,0,0|2,0,0]=4 175 B7R0.14 C\C(=N/O)C(C)(C)O D90882 [0,2,0,0,0,0|1,0,0]=3 176 B7R0.14 O=S(=O)([O-])[C@H](O)CCl D89290 [0,2,0,0,0,0|1,0,1]=4 177 B7R0.15 CN[C@@H](CO)C(=O)O F10793 [0,2,0,0,0,0|0,0,0]=2 178 B5R1.2 OC1CNC1 S11377 [1,0,0,1,0,0|1,0,1]=4 179 B5R1.3 CC[C@H]1CO1 D89036 [1,0,0,1,0,0|1,0,1]=4 180 B5R1.3 FC[C@H]1CO1 AT22387 [1,0,0,1,0,0|1,0,1]=4 181 B5R1.3 OCC1CC1 F10303 [1,0,0,1,0,0|1,0,1]=4 182 B5R1.4 C[C@@H]1O[C@@H]1C D85879 [1,0,0,1,0,0|1,0,1]=4 183 B7R1.2 CC1=CC(=O)NO1 S10286 [0,0,0,1,0,1|1,0,1]=4 184 B7R1.2 CC1=CC(=O)OC1 C16080 [0,0,0,1,0,1|1,0,1]=4 185 B7R1.2 CC1=N[C@@H](C)CO1 81835 [0,0,0,1,0,1|2,0,0]=4 186 B7R1.12 CC1CC1C(=O)Cl 79530 [0,0,0,1,0,1|2,0,0]=4 187 B7R1.12 CC1CC1C(=O)O 79585 [0,0,0,1,0,1|1,0,0]=3 188 B7R1.12 CC1CC1C(N)=O CS1530 [0,0,0,1,0,1|2,0,0]=4 189 B7R1.20 NC(=O)NC1CC1 D73868 [0,0,0,1,0,1|2,0,0]=4 190 B7R1.4 O[C@H]1CCC[C@@H]1O F52991 [0,1,0,1,0,0|1,0,1]=4 191 B7R1.4 O[C@H]1COC[C@H]1O P15622 [0,1,0,1,0,0|0,0,2]=4 192 B7R1.19 CC(=O)C1(C)CC1 AT13304 [0,1,0,1,0,0|2,0,0]=4 193 B7R0.6 CC(=O)\C=C\C(C)C D91593 [0,0,0,0,0,2|2,0,0]=4 194 B7R0.6 CC(C)CCC(=O)Cl D91586 [0,0,0,0,0,2|2,0,0]=4 195 B7R0.6 CC(C)OCC(=O)O S10646 [0,0,0,0,0,2|1,0,0]=3 196 B7R0.6 O=C(O)\C=C\C(=O)O D88326 [0,0,0,0,0,2|1,0,1]=4