0 B4R0.1 C=C(Br)C#N F17475 [0,0,0,0,0,0|3,0,1]=4 1 B4R0.1 C=C(Br)C=O AT26024 [0,0,0,0,0,0|3,0,1]=4 2 B4R0.1 C=C(Br)CN 94099 [0,0,0,0,0,0|3,0,1]=4 3 B4R0.1 C=C(Br)CN AC8267 [0,0,0,0,0,0|3,0,1]=4 4 B4R0.1 C=C(Cl)CI AT26028 [0,0,0,0,0,0|3,0,1]=4 5 B4R0.1 C=C=C(C)C T72680 [0,0,0,0,0,0|2,0,1]=3 6 B4R0.1 C=C[N+](=O)[O-] AT20025 [0,0,0,0,0,0|3,0,1]=4 7 B4R0.1 CC(=O)CN D87844 [0,0,0,0,0,0|2,0,0]=2 8 B4R0.1 CC(C)CN T72053 [0,0,0,0,0,0|3,0,1]=4 9 B4R0.1 CC[13C](=O)O D99417 [0,0,0,0,0,0|2,0,0]=2 10 B4R0.1 CC[C@H](C)N 90231 [0,0,0,0,0,0|2,0,1]=3 11 B4R0.1 CC[C@H](C)N N12286 [0,0,0,0,0,0|2,0,1]=3 12 B4R0.1 CC[C@H](C)N N12342 [0,0,0,0,0,0|2,0,1]=3 13 B4R0.1 C[C@H](O)C#N 12324 [0,0,0,0,0,0|2,0,2]=4 14 B4R0.1 C[C@H](S)CO AC8877 [0,0,0,0,0,0|2,1,1]=4 15 B4R0.1 C[C@H](S)CS T72965 [0,0,0,0,0,0|2,1,1]=4 16 B4R0.1 N=C(N)CF AT24452 [0,0,0,0,0,0|4,0,0]=4 17 B4R0.1 NCC(N)=O FD21645 [0,0,0,0,0,0|3,0,0]=3 18 B4R0.1 [15NH2]CC(=O)O 41444 [0,0,0,0,0,0|3,0,0]=3 19 B4R0.1 [2H]C(=C)C#N D97999 [0,0,0,0,0,0|3,0,1]=4 20 B4R0.1 [2H]C(=O)NC D99232 [0,0,0,0,0,0|2,0,0]=2 21 B4R0.1 [2H]C(=O)OC D99666 [0,0,0,0,0,0|1,1,0]=2 22 B4R0.1 [2H]OC(C)C D98571 [0,0,0,0,0,0|2,1,1]=4 23 B4R0.1 [2H][C@H](Br)CC D99041 [0,0,0,0,0,0|3,0,1]=4 24 B3R0.1 CC#CI T72724 [1,0,0,0,0,0|2,0,1]=4 25 B3R0.1 CCCN T71779 [1,0,0,0,0,0|2,0,1]=4 26 B3R0.1 [2H]OC=O D99054 [1,0,0,0,0,0|1,1,0]=3 27 B3R0.1 [2H]OCC D99756 [1,0,0,0,0,0|1,1,1]=4 28 B3R0.2 CC(=N)N T70291 [1,0,0,0,0,0|2,0,0]=3 29 B3R0.2 CC(=O)O 41449 [1,0,0,0,0,0|0,1,0]=2 30 B3R0.2 CC(=O)[O-] D76174 [1,0,0,0,0,0|0,1,0]=2 31 B3R0.2 CC(=O)[O-] F20820 [1,0,0,0,0,0|0,1,0]=2 32 B3R0.2 CC(=O)[O-] T72577 [1,0,0,0,0,0|0,1,0]=2 33 B3R0.2 CC(C)N T72805 [1,0,0,0,0,0|1,0,1]=3 34 B3R0.2 CC([15NH2])=O 41452 [1,0,0,0,0,0|1,0,0]=2 35 B3R0.2 C[13C](=O)[O-] D99050 [1,0,0,0,0,0|0,1,0]=2 36 B3R0.2 C[S@@](N)=O A10759 [1,0,0,0,0,0|2,0,0]=3 37 B3R0.2 N=C(N)N T72005 [1,0,0,0,0,0|3,0,0]=4 38 B3R0.2 N[13C](N)=O 41441 [1,0,0,0,0,0|2,0,0]=3 39 B3R0.2 O=C([O-])[O-] H11985 [1,0,0,0,0,0|1,1,0]=3 40 B3R0.2 O=[15N+]([O-])[O-] 41462 [1,0,0,0,0,0|2,1,0]=4 41 B3R0.2 O=[15N+]([O-])[O-] 41468 [1,0,0,0,0,0|2,1,0]=4 42 B3R0.2 [2H]C(=O)O T73068 [1,0,0,0,0,0|1,1,0]=3 43 B3R0.2 [2H]C(=O)[O-] D97993 [1,0,0,0,0,0|1,1,0]=3 44 B3R0.2 [2H]C(N)=O D97871 [1,0,0,0,0,0|2,0,0]=3 45 B3R0.2 [2H]N(C)C D98629 [1,0,0,0,0,0|2,0,0]=3 46 B3R0.2 [2H][C@@H](C)I D98644 [1,0,0,0,0,0|2,0,1]=4 47 B5R0.1 C=C(C)CCC D91296 [0,1,0,0,0,0|2,0,0]=3 48 B5R0.1 C=CCC(=C)C T72918 [0,1,0,0,0,0|2,0,1]=4 49 B5R0.1 CC#CC(C)=O AC8567 [0,1,0,0,0,0|1,0,0]=2 50 B5R0.1 CC(=O)CCBr D82681 [0,1,0,0,0,0|1,0,0]=2 51 B5R0.1 CCC[C@H](C)N N10856 [0,1,0,0,0,0|2,0,1]=4 52 B5R0.1 CCC[C@H](C)N N15476 [0,1,0,0,0,0|2,0,1]=4 53 B5R0.1 CN(C)CCBr F20843 [0,1,0,0,0,0|3,0,0]=4 54 B5R0.1 CNCC(C)=O 72642 [0,1,0,0,0,0|1,0,0]=2 55 B5R0.1 CONC(C)=O AT24901 [0,1,0,0,0,0|0,1,0]=2 56 B5R0.1 CONC(C)C AT24926 [0,1,0,0,0,0|1,1,1]=4 57 B5R0.1 CONC(N)=O AT24902 [0,1,0,0,0,0|1,1,0]=3 58 B5R0.1 CSC[C@H](C)N AT10784 [0,1,0,0,0,0|1,0,1]=3 59 B5R0.1 C[C@H](N)CCO 83613 [0,1,0,0,0,0|2,0,1]=4 60 B5R0.1 C[C@H](N)CCO 83649 [0,1,0,0,0,0|2,0,1]=4 61 B5R0.1 C[C@H](O)CCN D77181 [0,1,0,0,0,0|1,0,2]=4 62 B5R0.1 C[C@H](O)CCN D77194 [0,1,0,0,0,0|1,0,2]=4 63 B5R0.1 C[S@](=O)CCN AT24516 [0,1,0,0,0,0|2,0,0]=3 64 B5R0.1 C[S@](=O)CCN AT24517 [0,1,0,0,0,0|2,0,0]=3 65 B5R0.1 C[S@](=O)CCO E72546 [0,1,0,0,0,0|2,0,0]=3 66 B5R0.1 C\C(I)=C/CI AC6903 [0,1,0,0,0,0|2,0,0]=3 67 B5R0.1 C\C=C/C(C)C T72834 [0,1,0,0,0,0|2,0,1]=4 68 B5R0.1 C\C=C\[N+](=O)[O-] AT20719 [0,1,0,0,0,0|3,0,0]=4 69 B5R0.1 N#CCC(=O)Cl 79959 [0,1,0,0,0,0|2,0,1]=4 70 B5R0.1 N=C(N)CCO AT21673 [0,1,0,0,0,0|3,0,0]=4 71 B5R0.1 NCCC(=O)O T70551 [0,1,0,0,0,0|2,0,0]=3 72 B5R0.1 NCCC(N)=O AC6190 [0,1,0,0,0,0|2,0,0]=3 73 B5R0.1 NCC[N+](=O)[O-] AT10581 [0,1,0,0,0,0|3,0,0]=4 74 B5R0.1 NCC[P@H](=O)O S12399 [0,1,0,0,0,0|3,0,0]=4 75 B5R0.1 [2H]C(=O)OCC D98566 [0,1,0,0,0,0|1,1,0]=3 76 B5R0.3 C#C[C@@H](C)CC W11641 [0,1,0,0,0,0|2,0,1]=4 77 B5R0.3 C=C(CC)CBr C77504 [0,1,0,0,0,0|2,0,0]=3 78 B5R0.3 C=C(CC)CC D90428 [0,1,0,0,0,0|2,0,0]=3 79 B5R0.3 C=C(SC)SC T70983 [0,1,0,0,0,0|1,0,0]=2 80 B5R0.3 CCC(=O)CCl AT22640 [0,1,0,0,0,0|1,0,0]=2 81 B5R0.3 CCP(Cl)CC A12755 [0,1,0,0,0,0|3,0,0]=4 82 B5R0.3 CC[C@H](C)CBr D86395 [0,1,0,0,0,0|2,0,1]=4 83 B5R0.3 CC[C@H](C)CN 88661 [0,1,0,0,0,0|2,0,1]=4 84 B5R0.3 CC[C@H](C)CO 88660 [0,1,0,0,0,0|1,0,2]=4 85 B5R0.3 CC[C@H](C)NN AB8698 [0,1,0,0,0,0|2,0,1]=4 86 B5R0.3 CC[C@H](C)ON AT14504 [0,1,0,0,0,0|1,0,2]=4 87 B5R0.3 CN(C=O)C=O A11155 [0,1,0,0,0,0|3,0,0]=4 88 B5R0.3 CNC(=O)NN A50867 [0,1,0,0,0,0|2,0,0]=3 89 B5R0.3 CN[C@@H](C)C#N AT19980 [0,1,0,0,0,0|2,0,1]=4 90 B5R0.3 COC(=N)CCl H10399 [0,1,0,0,0,0|1,1,0]=3 91 B5R0.3 CO[C@@H](C)CN 91000 [0,1,0,0,0,0|1,1,1]=4 92 B5R0.3 CSC(=N)NN H11081 [0,1,0,0,0,0|2,0,0]=3 93 B5R0.3 C\C(=C/I)CO E70219 [0,1,0,0,0,0|2,0,1]=4 94 B5R0.3 [2H]N(CC)CC D98468 [0,1,0,0,0,0|3,0,0]=4 95 B5R0.4 COS(=O)(=O)O 44493 [0,1,0,0,0,0|2,1,0]=4 96 B5R0.4 [2H]C([2H])(C)NC D99751 [0,1,0,0,0,0|2,0,1]=4 97 B5R0.4 [2H]C([2H])([2H])SC D97872 [0,1,0,0,0,0|2,0,1]=4 98 B5R0.5 C=C(C)C(=O)[O-] F14145 [0,1,0,0,0,0|2,0,0]=3 99 B5R0.5 CC(=O)[C@H](C)N 91522 [0,1,0,0,0,0|1,0,0]=2 100 B5R0.5 CC(C)C(=O)O A11457 [0,1,0,0,0,0|2,0,0]=3 101 B5R0.5 CC(C)S(=O)[O-] AT25017 [0,1,0,0,0,0|3,0,0]=4 102 B5R0.5 CC(C)[13C](=O)[O-] D99296 [0,1,0,0,0,0|2,0,0]=3 103 B5R0.5 CC(C)[C@H](C)Br AT23713 [0,1,0,0,0,0|2,0,1]=4 104 B5R0.5 CC(C)[C@H](C)N A12293 [0,1,0,0,0,0|2,0,1]=4 105 B5R0.5 CC(C)[S@](=O)[O-] C11403 [0,1,0,0,0,0|3,0,0]=4 106 B5R0.5 CC(N)C(C)N AT12970 [0,1,0,0,0,0|2,0,1]=4 107 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [0,1,0,0,0,0|2,0,0]=3 108 B5R0.5 C[C@H](F)C(=O)O 36890 [0,1,0,0,0,0|2,0,0]=3 109 B5R0.5 C[C@H](N)C(N)=O FD21067 [0,1,0,0,0,0|2,0,0]=3 110 B5R0.5 C[C@H](O)C(=N)N F21307 [0,1,0,0,0,0|3,0,0]=4 111 B5R0.5 C[C@H](O)[C@@H](C)N N16999 [0,1,0,0,0,0|1,0,2]=4 112 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [0,1,0,0,0,0|2,0,0]=3 113 B5R0.5 [2H]C(=O)N(C)C D99052 [0,1,0,0,0,0|2,0,0]=3 114 B5R0.5 [2H]C(=O)N([2H])[2H] D99321 [0,1,0,0,0,0|3,0,0]=4 115 B5R0.5 [2H]N(C)C(C)=O D99692 [0,1,0,0,0,0|1,0,0]=2 116 B5R1.2 C[C@H]1CCN1 71554 [0,0,0,1,0,0|2,0,1]=4 117 B5R1.2 O=C1CNC1 D87722 [0,0,0,1,0,0|2,0,0]=3 118 B5R1.4 C[C@H]1C[C@@H]1N 73029 [0,0,0,1,0,0|2,0,1]=4 119 B2R0.1 CCN T72544 [2,0,0,0,0,0|1,0,1]=4 120 B2R0.1 CNC 44403 [2,0,0,0,0,0|1,0,0]=3 121 B2R0.1 CON F16476 [2,0,0,0,0,0|1,1,0]=4 122 B2R0.1 O=[15N][O-] 41396 [2,0,0,0,0,0|1,1,0]=4 123 B4R0.2 C#CCSC AT19944 [1,1,0,0,0,0|0,0,2]=4 124 B4R0.2 C=C=CCC T72673 [1,1,0,0,0,0|1,0,1]=4 125 B4R0.2 C=CCCI C77576 [1,1,0,0,0,0|1,0,1]=4 126 B4R0.2 C=CCCN AT25938 [1,1,0,0,0,0|1,0,1]=4 127 B4R0.2 CC#CCN AT19966 [1,1,0,0,0,0|1,0,1]=4 128 B4R0.2 CCNCC T70517 [1,1,0,0,0,0|1,0,1]=4 129 B4R0.2 CC\C=C\Br F11593 [1,1,0,0,0,0|1,0,1]=4 130 B4R0.2 CNCCS AT25552 [1,1,0,0,0,0|1,0,1]=4 131 B4R0.2 COCCS AT13674 [1,1,0,0,0,0|0,1,1]=4 132 B4R0.2 O=C\C=N/O F18478 [1,1,0,0,0,0|2,0,0]=4 133 B4R0.2 O=C\C=N\O F18186 [1,1,0,0,0,0|2,0,0]=4 134 B4R0.3 CP(C)(=O)Cl AT21855 [1,1,0,0,0,0|1,0,0]=3 135 B4R0.3 CP(C)(=S)Cl T71511 [1,1,0,0,0,0|1,1,0]=4 136 B4R0.3 CS(=O)(=O)[O-] A51091 [1,1,0,0,0,0|1,1,0]=4 137 B4R0.3 C[Ge](C)(C)Cl T71831 [1,1,0,0,0,0|1,1,0]=4 138 B4R0.3 C[N+](C)(C)C F15162 [1,1,0,0,0,0|2,0,0]=4 139 B4R0.3 C[P+](C)(C)C A12534 [1,1,0,0,0,0|2,0,0]=4 140 B4R0.3 [2H]C(C)(C)Br D99067 [1,1,0,0,0,0|1,0,1]=4 141 B4R0.3 [2H]C(C)(C)Cl D98394 [1,1,0,0,0,0|1,0,1]=4 142 B4R0.3 [2H]C(C)(C)I D98839 [1,1,0,0,0,0|1,0,1]=4 143 B6R0.1 C=CCC(=O)NO C91025 [0,2,0,0,0,0|2,0,0]=4 144 B6R0.1 CCC(=O)N=C=S AT25941 [0,2,0,0,0,0|1,0,1]=4 145 B6R0.1 CCNC(=O)OC C16084 [0,2,0,0,0,0|0,1,0]=3 146 B6R0.1 CCOC(=N)CCl AC8745 [0,2,0,0,0,0|1,1,0]=4 147 B6R0.1 CCOC(=S)SC AC9840 [0,2,0,0,0,0|0,1,0]=3 148 B6R0.1 COCC(=O)CCl D85993 [0,2,0,0,0,0|0,1,0]=3 149 B6R0.1 COCC(=O)OC F53343 [0,2,0,0,0,0|0,1,0]=3 150 B6R0.1 CONC(=O)CCl AT14830 [0,2,0,0,0,0|0,1,0]=3 151 B6R0.1 CSC[C@@H](N)CO 96818 [0,2,0,0,0,0|1,0,1]=4 152 B6R0.1 CSC[C@@H](N)CO 96819 [0,2,0,0,0,0|1,0,1]=4 153 B6R0.1 C\C(=C\CO)CO C92111 [0,2,0,0,0,0|1,0,1]=4 154 B6R0.1 O=C(CCCl)NO AC8818 [0,2,0,0,0,0|2,0,0]=4 155 B6R0.2 CC(=O)C[N+](=O)[O-] 93726 [0,2,0,0,0,0|2,0,0]=4 156 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,2,0,0,0,0|2,0,0]=4 157 B6R0.3 C=C(CC)C(=O)O 81925 [0,2,0,0,0,0|1,0,1]=4 158 B6R0.3 C=CC(=O)C(C)C C77506 [0,2,0,0,0,0|1,0,1]=4 159 B6R0.3 CC(=O)[C@@H](Br)C=O 74260 [0,2,0,0,0,0|1,0,1]=4 160 B6R0.3 CCC(=O)C(N)=S 94003 [0,2,0,0,0,0|1,0,1]=4 161 B6R0.3 CC[C@H](S)C(=O)O F11548 [0,2,0,0,0,0|2,0,0]=4 162 B6R0.3 CN(C)C(=O)CS AT25548 [0,2,0,0,0,0|1,0,0]=3 163 B6R0.3 C[C@@H](CN)C(=O)O 32005 [0,2,0,0,0,0|2,0,0]=4 164 B6R0.3 C[C@H](C#N)C(=O)O C77562 [0,2,0,0,0,0|2,0,0]=4 165 B6R0.3 C[C@H](N)C(=O)NO AT14787 [0,2,0,0,0,0|2,0,0]=4 166 B6R0.3 C[C@H](N)C(=O)NO AT14821 [0,2,0,0,0,0|2,0,0]=4 167 B6R0.3 C[C@H](ON)C(=O)O AT14508 [0,2,0,0,0,0|2,0,0]=4 168 B6R0.3 C\C=C(/Cl)C(=O)O A50964 [0,2,0,0,0,0|2,0,0]=4 169 B6R0.3 NC(=O)[C@@H](N)CO D75097 [0,2,0,0,0,0|2,0,0]=4 170 B6R0.3 NC(=O)[C@@H](N)CO D75099 [0,2,0,0,0,0|2,0,0]=4 171 B6R0.3 NC[C@H](F)C(=O)O 94840 [0,2,0,0,0,0|2,0,0]=4 172 B6R0.3 NC[C@H](F)C(=O)O 94844 [0,2,0,0,0,0|2,0,0]=4 173 B6R0.3 NC[C@H](F)C(=O)O 94847 [0,2,0,0,0,0|2,0,0]=4 174 B6R0.3 N[C@@H](CCl)C(=O)O FD21125 [0,2,0,0,0,0|2,0,0]=4 175 B6R0.3 O=C(O)[C@@H](Br)CF AT22926 [0,2,0,0,0,0|2,0,0]=4 176 B6R0.3 O=C(O)[C@@H](Cl)CO 21136 [0,2,0,0,0,0|2,0,0]=4 177 B6R0.3 [15NH2][C@@H](CO)C(=O)O 41392 [0,2,0,0,0,0|2,0,0]=4 178 B6R0.4 C=C(C)CCCO 71061 [0,2,0,0,0,0|2,0,0]=4 179 B6R0.4 CC#CCC(=O)O AT21835 [0,2,0,0,0,0|2,0,0]=4 180 B6R0.4 CCNCC(=O)O T72729 [0,2,0,0,0,0|2,0,0]=4 181 B6R0.4 CCONC(C)=O AT24904 [0,2,0,0,0,0|0,1,0]=3 182 B6R0.4 CNCCC(N)=O C78256 [0,2,0,0,0,0|2,0,0]=4 183 B6R0.4 COCOC(C)=O D72003 [0,2,0,0,0,0|0,1,0]=3 184 B6R0.4 NC(=O)CCCO AT20755 [0,2,0,0,0,0|2,0,0]=4 185 B6R0.4 NCCCC(=O)O T70552 [0,2,0,0,0,0|2,0,0]=4 186 B6R0.4 NCCCC(N)=O AC5898 [0,2,0,0,0,0|2,0,0]=4 187 B6R0.4 NOCCC(=O)O AT14539 [0,2,0,0,0,0|2,0,0]=4 188 B6R0.4 O=C(Cl)OCCF AT25498 [0,2,0,0,0,0|1,1,0]=4 189 B6R0.5 CCO[P@@](C)(=O)O 88048 [0,2,0,0,0,0|1,1,0]=4 190 B6R0.8 CSC(C)(C)CCl AT13953 [0,2,0,0,0,0|1,0,1]=4 191 B6R0.8 CSC(C)(C)CN AT13938 [0,2,0,0,0,0|1,0,1]=4 192 B6R0.8 CSC(C)(C)CO AT13941 [0,2,0,0,0,0|0,0,2]=4 193 B6R0.7 CC(=O)C(C)(F)F AT12473 [0,2,0,0,0,0|1,0,0]=3 194 B6R0.7 [2H]C(C)(C)C(=O)O D98193 [0,2,0,0,0,0|2,0,0]=4 195 B6R0.7 [2H]C([2H])(C)C(=O)O D99197 [0,2,0,0,0,0|2,0,0]=4 196 B6R0.7 [2H][C@@](C)(N)C(=O)O D98250 [0,2,0,0,0,0|2,0,0]=4 197 B6R1.2 CC1=NSC=C1 AC6637 [0,1,0,1,0,0|1,0,1]=4 198 B6R1.2 N=C1NCCN1 AT25110 [0,1,0,1,0,0|2,0,0]=4 199 B6R1.2 O=C1CCON1 A11072 [0,1,0,1,0,0|0,1,0]=3 200 B6R1.2 O=C1CNCN1 C15062 [0,1,0,1,0,0|1,0,0]=3 201 B6R1.5 C[C@H]1CC(=O)N1 D72859 [0,1,0,1,0,0|1,0,0]=3 202 B6R1.5 NC1CC(=O)C1 D78737 [0,1,0,1,0,0|1,0,0]=3 203 B6R1.10 O=S1(=O)CCC1 A12652 [0,1,0,1,0,0|2,0,0]=4 204 B6R1.11 C=C(C)[C@@H]1CO1 S11333 [0,1,0,1,0,0|1,1,0]=4 205 B6R1.11 O=C(O)[C@@H]1CO1 C10184 [0,1,0,1,0,0|1,1,0]=4