0 B5R0.1 C=C(C)CCC D91296 [0,0,0,0,0,0|2,0,0]=2 1 B5R0.1 C=CCC(=C)C T72918 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.1 CC#CC(C)=O AC8567 [0,0,0,0,0,0|1,0,1]=2 3 B5R0.1 CC(=O)CCBr D82681 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.1 CCC[C@H](C)N N10856 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.1 CCC[C@H](C)N N15476 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.1 CN(C)CCBr F20843 [0,0,0,0,0,0|4,0,0]=4 7 B5R0.1 CNCC(C)=O 72642 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.1 CONC(C)=O AT24901 [0,0,0,0,0,0|2,0,0]=2 9 B5R0.1 CONC(C)C AT24926 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.1 CONC(N)=O AT24902 [0,0,0,0,0,0|3,0,0]=3 11 B5R0.1 CSC[C@H](C)N AT10784 [0,0,0,0,0,0|3,0,1]=4 12 B5R0.1 C[C@H](N)CCO 83613 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.1 C[C@H](N)CCO 83649 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.1 C[C@H](O)CCN D77181 [0,0,0,0,0,0|2,0,2]=4 15 B5R0.1 C[C@H](O)CCN D77194 [0,0,0,0,0,0|2,0,2]=4 16 B5R0.1 C[S@](=O)CCN AT24516 [0,0,0,0,0,0|3,0,0]=3 17 B5R0.1 C[S@](=O)CCN AT24517 [0,0,0,0,0,0|3,0,0]=3 18 B5R0.1 C[S@](=O)CCO E72546 [0,0,0,0,0,0|3,0,0]=3 19 B5R0.1 C\C(I)=C/CI AC6903 [0,0,0,0,0,0|3,0,0]=3 20 B5R0.1 C\C=C/C(C)C T72834 [0,0,0,0,0,0|2,0,2]=4 21 B5R0.1 C\C=C\[N+](=O)[O-] AT20719 [0,0,0,0,0,0|3,0,1]=4 22 B5R0.1 N#CCC(=O)Cl 79959 [0,0,0,0,0,0|3,0,1]=4 23 B5R0.1 N=C(N)CCO AT21673 [0,0,0,0,0,0|4,0,0]=4 24 B5R0.1 NCCC(=O)O T70551 [0,0,0,0,0,0|3,0,0]=3 25 B5R0.1 NCCC(N)=O AC6190 [0,0,0,0,0,0|3,0,0]=3 26 B5R0.1 NCC[N+](=O)[O-] AT10581 [0,0,0,0,0,0|4,0,0]=4 27 B5R0.1 NCC[P@H](=O)O S12399 [0,0,0,0,0,0|4,0,0]=4 28 B5R0.1 [2H]C(=O)OCC D98566 [0,0,0,0,0,0|1,0,0]=1 29 B4R0.1 C=C(Br)CN 94099 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.1 C=C(Br)CN AC8267 [1,0,0,0,0,0|2,0,1]=4 31 B4R0.1 C=C(Cl)CI AT26028 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.1 C=C=C(C)C T72680 [1,0,0,0,0,0|1,0,2]=4 33 B4R0.1 CC(=O)CN D87844 [1,0,0,0,0,0|1,0,0]=2 34 B4R0.1 CC(C)CN T72053 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.1 CC[13C](=O)O D99417 [1,0,0,0,0,0|1,0,0]=2 36 B4R0.1 CC[C@H](C)N 90231 [1,0,0,0,0,0|1,0,1]=3 37 B4R0.1 CC[C@H](C)N N12286 [1,0,0,0,0,0|1,0,1]=3 38 B4R0.1 CC[C@H](C)N N12342 [1,0,0,0,0,0|1,0,1]=3 39 B4R0.1 C[C@H](S)CO AC8877 [1,0,0,0,0,0|1,1,1]=4 40 B4R0.1 C[C@H](S)CS T72965 [1,0,0,0,0,0|1,1,1]=4 41 B4R0.1 N=C(N)CF AT24452 [1,0,0,0,0,0|3,0,0]=4 42 B4R0.1 NCC(N)=O FD21645 [1,0,0,0,0,0|2,0,0]=3 43 B4R0.1 [15NH2]CC(=O)O 41444 [1,0,0,0,0,0|2,0,0]=3 44 B4R0.1 [2H]C(=O)NC D99232 [1,0,0,0,0,0|2,0,0]=3 45 B4R0.1 [2H]C(=O)OC D99666 [1,0,0,0,0,0|1,0,0]=2 46 B4R0.1 [2H]OC(C)C D98571 [1,0,0,0,0,0|2,0,1]=4 47 B4R0.1 [2H][C@H](Br)CC D99041 [1,0,0,0,0,0|2,0,1]=4 48 B4R0.2 C=C=CCC T72673 [1,0,0,0,0,0|1,0,2]=4 49 B4R0.2 C=CCCI C77576 [1,0,0,0,0,0|2,0,1]=4 50 B4R0.2 C=CCCN AT25938 [1,0,0,0,0,0|2,0,1]=4 51 B4R0.2 CC#CCN AT19966 [1,0,0,0,0,0|2,0,1]=4 52 B4R0.2 CCNCC T70517 [1,0,0,0,0,0|1,0,1]=3 53 B4R0.2 CC\C=C\Br F11593 [1,0,0,0,0,0|2,0,0]=3 54 B4R0.2 CNCCS AT25552 [1,0,0,0,0,0|3,0,0]=4 55 B4R0.2 COCCS AT13674 [1,0,0,0,0,0|3,0,0]=4 56 B4R0.2 O=C\C=N/O F18478 [1,0,0,0,0,0|3,0,0]=4 57 B4R0.2 O=C\C=N\O F18186 [1,0,0,0,0,0|3,0,0]=4 58 B4R0.2 O=[Ce]O[Ce]=O F20751 [1,0,0,0,0,0|3,0,0]=4 59 B4R0.2 [2H]OCCC D99167 [1,0,0,0,0,0|3,0,0]=4 60 B6R0.1 C=C[C@@H](C)CCC T72328 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.1 CCC(=O)N=C=S AT25941 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.1 CCC[C@H](C)CBr S11885 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.1 CCNC(=O)OC C16084 [0,1,0,0,0,0|1,0,0]=2 64 B6R0.1 CCOC(=N)CCl AC8745 [0,1,0,0,0,0|1,0,0]=2 65 B6R0.1 CCOC(=S)SC AC9840 [0,1,0,0,0,0|0,1,0]=2 66 B6R0.1 COCC(=O)CCl D85993 [0,1,0,0,0,0|2,0,0]=3 67 B6R0.1 COCC(=O)OC F53343 [0,1,0,0,0,0|2,0,0]=3 68 B6R0.1 CONC(=O)CCl AT14830 [0,1,0,0,0,0|2,0,0]=3 69 B6R0.1 C\C(=C\CO)CO C92111 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.1 O=C(CCCl)NO AC8818 [0,1,0,0,0,0|3,0,0]=4 71 B6R0.2 CC(=O)C[N+](=O)[O-] 93726 [0,1,0,0,0,0|3,0,0]=4 72 B6R0.2 CC(C)C[C@H](C)N 90224 [0,1,0,0,0,0|2,0,1]=4 73 B6R0.2 C[C@H](N)CN(C)C AT11417 [0,1,0,0,0,0|3,0,0]=4 74 B6R0.2 C[C@H](N)CN(C)C C78207 [0,1,0,0,0,0|3,0,0]=4 75 B6R0.2 C[C@H](N)CN(C)C C78491 [0,1,0,0,0,0|3,0,0]=4 76 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,1,0,0,0,0|2,0,1]=4 77 B6R0.3 C=C(CC)C(=O)O 81925 [0,1,0,0,0,0|2,0,0]=3 78 B6R0.3 CC(=O)[C@@H](Br)C=O 74260 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.3 CCC(=O)C(N)=S 94003 [0,1,0,0,0,0|2,1,0]=4 80 B6R0.3 CCC(C)C(C)N 78513 [0,1,0,0,0,0|2,0,1]=4 81 B6R0.3 CCC(N)C(C)O N14662 [0,1,0,0,0,0|1,0,2]=4 82 B6R0.3 CC[C@H](N)C(C)C 74049 [0,1,0,0,0,0|2,0,1]=4 83 B6R0.3 CC[C@H](S)C(=O)O F11548 [0,1,0,0,0,0|2,0,0]=3 84 B6R0.3 C[C@@H](CN)C(=O)O 32005 [0,1,0,0,0,0|3,0,0]=4 85 B6R0.3 C\C=C(/Cl)C(=O)O A50964 [0,1,0,0,0,0|2,0,1]=4 86 B6R0.3 NC(=O)[C@@H](N)CO D75097 [0,1,0,0,0,0|3,0,0]=4 87 B6R0.3 NC(=O)[C@@H](N)CO D75099 [0,1,0,0,0,0|3,0,0]=4 88 B6R0.3 NC[C@H](F)C(=O)O 94840 [0,1,0,0,0,0|3,0,0]=4 89 B6R0.3 NC[C@H](F)C(=O)O 94844 [0,1,0,0,0,0|3,0,0]=4 90 B6R0.3 NC[C@H](F)C(=O)O 94847 [0,1,0,0,0,0|3,0,0]=4 91 B6R0.3 N[C@@H](CCl)C(=O)O FD21125 [0,1,0,0,0,0|3,0,0]=4 92 B6R0.3 O=C(O)[C@@H](Br)CF AT22926 [0,1,0,0,0,0|3,0,0]=4 93 B6R0.3 O=C(O)[C@@H](Cl)CO 21136 [0,1,0,0,0,0|3,0,0]=4 94 B6R0.3 [15NH2][C@@H](CO)C(=O)O 41392 [0,1,0,0,0,0|3,0,0]=4 95 B6R0.4 C=C(C)CCCO 71061 [0,1,0,0,0,0|2,0,0]=3 96 B6R0.4 CC#CCC(=O)O AT21835 [0,1,0,0,0,0|2,0,1]=4 97 B6R0.4 CC(C)OCCS AT13760 [0,1,0,0,0,0|1,0,1]=3 98 B6R0.4 CCCNC(=S)[S-] I11294 [0,1,0,0,0,0|2,1,0]=4 99 B6R0.4 CCNCC(=O)O T72729 [0,1,0,0,0,0|2,0,0]=3 100 B6R0.4 CCNC[C@H](C)O 91070 [0,1,0,0,0,0|1,0,2]=4 101 B6R0.4 CCONC(C)=O AT24904 [0,1,0,0,0,0|0,0,0]=1 102 B6R0.4 CNCCC(N)=O C78256 [0,1,0,0,0,0|2,0,0]=3 103 B6R0.4 COCOC(C)=O D72003 [0,1,0,0,0,0|0,0,0]=1 104 B6R0.4 C[C@H](N)CCCO AT20758 [0,1,0,0,0,0|2,0,1]=4 105 B6R0.4 C[C@H](O)CCCBr A11305 [0,1,0,0,0,0|1,0,2]=4 106 B6R0.4 C[C@H](O)CCCN AT20756 [0,1,0,0,0,0|1,0,2]=4 107 B6R0.4 NC(=O)CCCO AT20755 [0,1,0,0,0,0|2,0,0]=3 108 B6R0.4 NC(=S)NCCO AT24984 [0,1,0,0,0,0|2,1,0]=4 109 B6R0.4 NCCCC(=O)O T70552 [0,1,0,0,0,0|2,0,0]=3 110 B6R0.4 NCCCC(N)=O AC5898 [0,1,0,0,0,0|2,0,0]=3 111 B6R0.4 NCCOC(F)F 89964 [0,1,0,0,0,0|2,0,1]=4 112 B6R0.4 NOCCC(=O)O AT14539 [0,1,0,0,0,0|3,0,0]=4 113 B6R0.4 O=C(Cl)OCCF AT25498 [0,1,0,0,0,0|1,0,0]=2 114 B6R0.4 O=[N+]([O-])CCCO A12344 [0,1,0,0,0,0|3,0,0]=4 115 B6R0.5 CCCC(C)(C)C D87693 [0,1,0,0,0,0|2,0,1]=4 116 B6R0.5 CCCP(=O)(Cl)Cl F17192 [0,1,0,0,0,0|3,0,0]=4 117 B6R0.5 CCNS(N)(=O)=O AT20292 [0,1,0,0,0,0|3,0,0]=4 118 B6R0.5 CCOS(=O)(=O)O 44479 [0,1,0,0,0,0|2,0,0]=3 119 B6R0.5 CCOS(=O)(=O)[O-] D78454 [0,1,0,0,0,0|2,0,0]=3 120 B6R0.5 CCO[P@@](C)(=O)O 88048 [0,1,0,0,0,0|1,0,0]=2 121 B6R1.2 CC1=CN=CO1 C77581 [0,0,0,1,0,0|2,0,1]=4 122 B6R1.2 CC1=NC=CO1 O10838 [0,0,0,1,0,0|1,0,2]=4 123 B6R1.2 FC1CCCC1 T71800 [0,0,0,1,0,0|2,0,1]=4 124 B6R1.2 N=C1NCCN1 AT25110 [0,0,0,1,0,0|3,0,0]=4 125 B6R1.2 O=C1CCON1 A11072 [0,0,0,1,0,0|2,0,0]=3 126 B6R1.2 O=C1CNCN1 C15062 [0,0,0,1,0,0|2,0,0]=3 127 B6R1.5 CC1CC(C)N1 P20516 [0,0,0,1,0,0|2,0,1]=4 128 B6R1.5 C[C@H]1CC(=O)N1 D72859 [0,0,0,1,0,0|1,0,0]=2 129 B6R1.5 C[C@H]1C[C@@H](C)N1 D79633 [0,0,0,1,0,0|2,0,1]=4 130 B6R1.5 NC1CC(=O)C1 D78737 [0,0,0,1,0,0|2,0,0]=3 131 B6R1.8 CC[C@H]1C[C@@H]1N AT11453 [0,0,0,1,0,0|2,0,1]=4 132 B6R1.8 CC[C@H]1C[C@@H]1N AT11457 [0,0,0,1,0,0|2,0,1]=4 133 B6R1.10 O=S1(=O)CCC1 A12652 [0,0,0,1,0,0|3,0,0]=4 134 B6R1.11 C=C(C)[C@@H]1CO1 S11333 [0,0,0,1,0,0|3,0,0]=4 135 B6R1.11 O=C(O)[C@@H]1CO1 C10184 [0,0,0,1,0,0|3,0,0]=4 136 B3R0.1 CCCN T71779 [2,0,0,0,0,0|1,0,1]=4 137 B3R0.1 [2H]OC=O D99054 [2,0,0,0,0,0|1,0,0]=3 138 B3R0.1 [2H]OCC D99756 [2,0,0,0,0,0|1,0,0]=3 139 B3R0.2 CC(=N)N T70291 [2,0,0,0,0,0|2,0,0]=4 140 B3R0.2 CC(=O)O 41449 [2,0,0,0,0,0|0,0,0]=2 141 B3R0.2 CC(=O)[O-] D76174 [2,0,0,0,0,0|0,0,1]=3 142 B3R0.2 CC(=O)[O-] F20820 [2,0,0,0,0,0|0,0,1]=3 143 B3R0.2 CC(=O)[O-] T72577 [2,0,0,0,0,0|0,0,1]=3 144 B3R0.2 CC(C)N T72805 [2,0,0,0,0,0|1,0,1]=4 145 B3R0.2 CC([15NH2])=O 41452 [2,0,0,0,0,0|1,0,0]=3 146 B3R0.2 C[13C](=O)[O-] D99050 [2,0,0,0,0,0|0,0,1]=3 147 B3R0.2 C[S@@](N)=O A10759 [2,0,0,0,0,0|2,0,0]=4 148 B3R0.2 N[13C](N)=O 41441 [2,0,0,0,0,0|2,0,0]=4 149 B3R0.2 O=C([O-])[O-] H11985 [2,0,0,0,0,0|1,0,1]=4 150 B3R0.2 [2H]C(=O)O T73068 [2,0,0,0,0,0|1,0,0]=3 151 B3R0.2 [2H]C(=O)[O-] D97993 [2,0,0,0,0,0|1,0,1]=4 152 B3R0.2 [2H]C(N)=O D97871 [2,0,0,0,0,0|2,0,0]=4 153 B3R0.2 [2H]N(C)C D98629 [2,0,0,0,0,0|2,0,0]=4 154 B5R0.3 C#C[C@@H](C)CC W11641 [1,1,0,0,0,0|1,0,1]=4 155 B5R0.3 C=C(CC)CBr C77504 [1,1,0,0,0,0|1,0,0]=3 156 B5R0.3 C=C(CC)CC D90428 [1,1,0,0,0,0|1,0,0]=3 157 B5R0.3 C=C(SC)SC T70983 [1,1,0,0,0,0|1,1,0]=4 158 B5R0.3 CCC(=O)CCl AT22640 [1,1,0,0,0,0|0,0,0]=2 159 B5R0.3 CCP(Cl)CC A12755 [1,1,0,0,0,0|2,0,0]=4 160 B5R0.3 CC[C@H](C)CBr D86395 [1,1,0,0,0,0|1,0,1]=4 161 B5R0.3 CC[C@H](C)CN 88661 [1,1,0,0,0,0|1,0,1]=4 162 B5R0.3 CC[C@H](C)CO 88660 [1,1,0,0,0,0|0,0,2]=4 163 B5R0.3 CC[C@H](C)NN AB8698 [1,1,0,0,0,0|1,0,1]=4 164 B5R0.3 CC[C@H](C)ON AT14504 [1,1,0,0,0,0|0,0,2]=4 165 B5R0.3 CNC(=O)NN A50867 [1,1,0,0,0,0|2,0,0]=4 166 B5R0.3 COC(=N)CCl H10399 [1,1,0,0,0,0|1,0,0]=3 167 B5R0.3 CO[C@@H](C)CN 91000 [1,1,0,0,0,0|1,0,1]=4 168 B5R0.3 C\C(=C/I)CO E70219 [1,1,0,0,0,0|2,0,0]=4 169 B5R0.3 [2H]N(CC)CC D98468 [1,1,0,0,0,0|2,0,0]=4 170 B5R0.4 COS(=O)(=O)O 44493 [1,1,0,0,0,0|2,0,0]=4 171 B5R0.5 C=C(C)C(=O)[O-] F14145 [1,1,0,0,0,0|1,0,1]=4 172 B5R0.5 CC(=O)[C@H](C)N 91522 [1,1,0,0,0,0|0,0,0]=2 173 B5R0.5 CC(C)C(=O)O A11457 [1,1,0,0,0,0|1,0,0]=3 174 B5R0.5 CC(C)S(=O)[O-] AT25017 [1,1,0,0,0,0|2,0,0]=4 175 B5R0.5 CC(C)[13C](=O)[O-] D99296 [1,1,0,0,0,0|1,0,0]=3 176 B5R0.5 CC(C)[C@H](C)Br AT23713 [1,1,0,0,0,0|1,0,1]=4 177 B5R0.5 CC(C)[C@H](C)N A12293 [1,1,0,0,0,0|1,0,1]=4 178 B5R0.5 CC(C)[S@](=O)[O-] C11403 [1,1,0,0,0,0|2,0,0]=4 179 B5R0.5 CC(N)C(C)N AT12970 [1,1,0,0,0,0|1,0,1]=4 180 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [1,1,0,0,0,0|1,0,0]=3 181 B5R0.5 C[C@H](F)C(=O)O 36890 [1,1,0,0,0,0|1,0,0]=3 182 B5R0.5 C[C@H](N)C(N)=O FD21067 [1,1,0,0,0,0|1,0,0]=3 183 B5R0.5 C[C@H](O)C(=N)N F21307 [1,1,0,0,0,0|2,0,0]=4 184 B5R0.5 C[C@H](O)[C@@H](C)N N16999 [1,1,0,0,0,0|0,0,2]=4 185 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [1,1,0,0,0,0|1,0,0]=3 186 B5R0.5 [2H]C(=O)N(C)C D99052 [1,1,0,0,0,0|2,0,0]=4 187 B5R0.5 [2H]N(C)C(C)=O D99692 [1,1,0,0,0,0|1,0,0]=3 188 B5R0.2 CC#CCNC AT19972 [1,1,0,0,0,0|1,0,1]=4 189 B5R0.2 CCCNOC AT24927 [1,1,0,0,0,0|2,0,0]=4 190 B5R0.2 CNCCSC D87904 [1,1,0,0,0,0|2,0,0]=4 191 B5R0.2 CONCCO AT24903 [1,1,0,0,0,0|2,0,0]=4 192 B5R0.2 C\C=C\CCN AT22492 [1,1,0,0,0,0|1,0,0]=3 193 B7R0.2 C=C(C#N)OC(C)=O T70740 [0,2,0,0,0,0|0,0,2]=4 194 B7R0.2 C=C(C)C[C@@H](C)CC T70395 [0,2,0,0,0,0|2,0,0]=4 195 B7R0.2 CC(=O)N[C@@H](C)CO C91213 [0,2,0,0,0,0|1,0,0]=3 196 B7R0.2 CC(C)CC(=O)CN F50535 [0,2,0,0,0,0|1,0,0]=3 197 B7R0.2 CC\C(C)=C/C(=O)O 64163 [0,2,0,0,0,0|2,0,0]=4 198 B7R0.2 COC(=O)CN(C)C F21349 [0,2,0,0,0,0|2,0,0]=4 199 B7R0.2 COC(=O)C[C@H](C)N N13255 [0,2,0,0,0,0|1,0,0]=3 200 B7R0.2 C[C@H](CCl)CC(=O)Cl AC1923 [0,2,0,0,0,0|2,0,0]=4 201 B7R0.2 C\C(C=O)=C\N(C)C F13117 [0,2,0,0,0,0|2,0,0]=4 202 B7R0.2 N[C@H](CO)CC(=O)O FD10277 [0,2,0,0,0,0|2,0,0]=4 203 B7R0.2 N[C@H](CO)CC(=O)O FD10309 [0,2,0,0,0,0|2,0,0]=4 204 B7R0.3 C#CCNC(=O)CBr AT23362 [0,2,0,0,0,0|1,0,1]=4 205 B7R0.3 CCC(=O)OCOC D72002 [0,2,0,0,0,0|0,0,0]=2 206 B7R0.3 CCCNC(=O)CN C78397 [0,2,0,0,0,0|1,0,0]=3 207 B7R0.3 CCONC(=O)CN AT14835 [0,2,0,0,0,0|0,0,0]=2 208 B7R0.3 CNC(=O)NCCO AT23083 [0,2,0,0,0,0|1,0,0]=3 209 B7R0.3 CNC(=O)OCCO AT13707 [0,2,0,0,0,0|0,0,0]=2 210 B7R0.3 CNOCC(=O)OC AT14517 [0,2,0,0,0,0|1,0,0]=3 211 B7R0.3 COC(=N)CCCCl C76486 [0,2,0,0,0,0|2,0,0]=4 212 B7R0.3 COC(=O)CCCN 32601 [0,2,0,0,0,0|1,0,0]=3 213 B7R0.3 COC(=O)NCCN AT13709 [0,2,0,0,0,0|1,0,0]=3 214 B7R0.3 COC(=O)\C=C\CO AT12483 [0,2,0,0,0,0|1,0,1]=4 215 B7R0.5 CC(=O)N(C)CC#N D84377 [0,2,0,0,0,0|1,0,1]=4 216 B7R0.5 CC(=O)[C@@H](C)CCBr AC2947 [0,2,0,0,0,0|1,0,0]=3 217 B7R0.5 CC(C)C(=O)NCO 81303 [0,2,0,0,0,0|2,0,0]=4 218 B7R0.5 CCCC(=O)C(N)=O AC9508 [0,2,0,0,0,0|1,0,1]=4 219 B7R0.5 CCC[C@H](O)C(N)=O AC9726 [0,2,0,0,0,0|2,0,0]=4 220 B7R0.5 CCOC(=N)C(C)C W12825 [0,2,0,0,0,0|1,0,0]=3 221 B7R0.5 CN(C)C(=O)CCCl F53638 [0,2,0,0,0,0|2,0,0]=4 222 B7R0.5 CN(C)C(=O)CCN P17578 [0,2,0,0,0,0|2,0,0]=4 223 B7R0.5 CN(C)C(=O)OCCl C77477 [0,2,0,0,0,0|1,0,0]=3 224 B7R0.5 CNC[C@H](N)C(=O)O 88602 [0,2,0,0,0,0|2,0,0]=4 225 B7R0.5 C[Se]C[C@H](N)C(=O)O C16524 [0,2,0,0,0,0|2,0,0]=4 226 B7R0.5 NCC[C@H](F)C(=O)O F19724 [0,2,0,0,0,0|2,0,0]=4 227 B7R0.5 NCC[C@H](N)C(=O)O F10323 [0,2,0,0,0,0|2,0,0]=4 228 B7R0.7 CCOC(=O)C=[N+]=[N-] D87242 [0,2,0,0,0,0|0,0,1]=3 229 B7R0.7 CCOC(=O)CCN F19878 [0,2,0,0,0,0|0,0,0]=2 230 B7R0.7 CCOC(=O)\C=C\[O-] P10114 [0,2,0,0,0,0|0,0,1]=3 231 B7R0.7 CCSC(=O)OCI C77591 [0,2,0,0,0,0|0,1,0]=3 232 B7R0.7 CCS[C@@H](C)CC=O D86335 [0,2,0,0,0,0|0,1,1]=4 233 B7R0.7 O=C(CCBr)CCBr 52047 [0,2,0,0,0,0|2,0,0]=4 234 B7R0.10 C=C(CC)C(=O)OC 82635 [0,2,0,0,0,0|1,0,0]=3 235 B7R0.10 CNC(=O)[C@@H](N)CO N10757 [0,2,0,0,0,0|2,0,0]=4 236 B7R0.10 COC(=O)[C@@H](Br)CF AT23055 [0,2,0,0,0,0|2,0,0]=4 237 B7R0.10 COC(=O)[C@@H](F)CN 94842 [0,2,0,0,0,0|2,0,0]=4 238 B7R0.10 COC(=O)[C@@H](N)CO D87908 [0,2,0,0,0,0|2,0,0]=4 239 B7R0.10 COC(=O)[C@@H](O)CN A11345 [0,2,0,0,0,0|2,0,0]=4 240 B7R0.10 COC(=O)[C@H](C)OC 29231 [0,2,0,0,0,0|2,0,0]=4 241 B7R0.11 CCOC(C)(C)C=O F20263 [0,2,0,0,0,0|0,0,1]=3 242 B7R0.11 CCOC(C)(C)CC D78478 [0,2,0,0,0,0|1,0,1]=4 243 B7R0.9 C=C(C)CC(C)(C)C F21333 [0,2,0,0,0,0|2,0,0]=4 244 B7R0.9 CC(=O)CC(C)(C)N F18062 [0,2,0,0,0,0|1,0,0]=3 245 B7R0.9 C[C@H](N)CS(C)(=O)=O AT10786 [0,2,0,0,0,0|2,0,0]=4 246 B7R0.9 [2H]C(=O)OC([2H])([2H])[2H] D98687 [0,2,0,0,0,0|2,0,0]=4 247 B7R0.9 [2H]C([2H])(C)CC(=O)O D99060 [0,2,0,0,0,0|2,0,0]=4 248 B7R0.9 [2H]C([2H])([2H])OC(C)=O D98923 [0,2,0,0,0,0|1,0,0]=3 249 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,2,0,0,0,0|1,0,0]=3 250 B7R0.16 CC(C)[C@H](F)C(=O)O AT16244 [0,2,0,0,0,0|2,0,0]=4 251 B7R0.13 CC[C@](C)(N)C(=O)O 75102 [0,2,0,0,0,0|2,0,0]=4 252 B7R0.13 COC(C)(C)C(C)=O S10204 [0,2,0,0,0,0|2,0,0]=4 253 B7R0.13 [2H]C([2H])(CC)C(=O)Cl D99427 [0,2,0,0,0,0|2,0,0]=4 254 B7R0.13 [2H]C([2H])(CC)C(=O)O D98810 [0,2,0,0,0,0|2,0,0]=4 255 B7R0.15 CCC(CC)C(N)=O AC2944 [0,2,0,0,0,0|2,0,0]=4 256 B7R0.15 CC[C@@H](CN)C(=O)O 97589 [0,2,0,0,0,0|2,0,0]=4 257 B7R0.4 C#CCOCC(=O)O AT18966 [0,2,0,0,0,0|1,0,1]=4 258 B7R0.4 C#CCOCC(N)=O AT20727 [0,2,0,0,0,0|1,0,1]=4 259 B7R0.4 C=C(C)CC\C=C\C T72820 [0,2,0,0,0,0|2,0,0]=4 260 B7R0.4 C=CCOCC(=O)O D77063 [0,2,0,0,0,0|1,0,1]=4 261 B7R0.4 CC(=O)NCCCN AR2174 [0,2,0,0,0,0|1,0,0]=3 262 B7R0.4 CC(C)OCCON AT14483 [0,2,0,0,0,0|1,0,1]=4 263 B7R0.4 CCNCCC(N)=O A11725 [0,2,0,0,0,0|2,0,0]=4 264 B7R0.4 CC\C=C/CC(=O)O F18341 [0,2,0,0,0,0|2,0,0]=4 265 B7R0.4 CNCCCC(N)=O AB11605 [0,2,0,0,0,0|2,0,0]=4 266 B7R0.4 CNCCNC(C)=O C77870 [0,2,0,0,0,0|1,0,0]=3 267 B7R0.4 COC\C=C\C(=O)O P17072 [0,2,0,0,0,0|2,0,0]=4 268 B7R0.4 C[S@](=O)CCCCN 13216 [0,2,0,0,0,0|2,0,0]=4 269 B7R0.4 NC(=O)CCCCBr AC9465 [0,2,0,0,0,0|2,0,0]=4 270 B7R0.4 NC(=O)CCCCCl AC5718 [0,2,0,0,0,0|2,0,0]=4 271 B7R0.4 NCCCCC(N)=O AC3685 [0,2,0,0,0,0|2,0,0]=4 272 B7R0.4 NCCSCC(=O)O AT25571 [0,2,0,0,0,0|1,1,0]=4 273 B7R0.4 O=C(Cl)COCCCl AT18762 [0,2,0,0,0,0|1,0,0]=3 274 B7R0.6 C=C(Br)CNC(C)=O AC9658 [0,2,0,0,0,0|1,0,1]=4 275 B7R0.6 CC(=O)NN=C(C)C C12737 [0,2,0,0,0,0|1,0,1]=4 276 B7R0.6 CC(C)OC[C@H](C)O T72421 [0,2,0,0,0,0|0,0,2]=4 277 B7R0.6 C[S+](C)CCC(=O)[O-] F16477 [0,2,0,0,0,0|2,0,0]=4 278 B7R0.8 CC(C)(C)OCCBr AT13987 [0,2,0,0,0,0|1,0,1]=4 279 B7R0.8 CC(C)(C)OCCI AT13988 [0,2,0,0,0,0|1,0,1]=4 280 B7R0.8 CC(C)(C)OCCS AT13759 [0,2,0,0,0,0|1,0,1]=4 281 B7R0.8 CCCOS(=O)(=O)[O-] A11420 [0,2,0,0,0,0|2,0,0]=4 282 B7R0.8 CS(=O)(=O)NCCN D72874 [0,2,0,0,0,0|2,0,0]=4 283 B7R0.8 CS(=O)(=O)SCCO AT19139 [0,2,0,0,0,0|1,1,0]=4 284 B5R1.2 C[C@H]1CCN1 71554 [1,0,0,1,0,0|1,0,1]=4 285 B5R1.2 O=C1CNC1 D87722 [1,0,0,1,0,0|1,0,0]=3 286 B5R1.4 C[C@H]1C[C@@H]1N 73029 [1,0,0,1,0,0|1,0,1]=4 287 B5R1.1 C1=NCCO1 F18129 [1,0,0,1,0,0|1,0,0]=3 288 B5R1.1 C1=NNCC1 F12428 [1,0,0,1,0,0|2,0,0]=4 289 B5R1.1 C1CNOC1 F14141 [1,0,0,1,0,0|1,0,0]=3 290 B7R1.1 CNC1=NCCN1 AT25111 [0,1,0,1,0,0|2,0,0]=4 291 B7R1.1 COC1=NCCN1 D98226 [0,1,0,1,0,0|2,0,0]=4 292 B7R1.2 CC1=CN=C(C)O1 AC5679 [0,1,0,1,0,0|1,0,1]=4 293 B7R1.2 CC1=N[C@@H](C)CS1 C92282 [0,1,0,1,0,0|1,1,0]=4 294 B7R1.2 CN1CCC(=O)C1 64219 [0,1,0,1,0,0|1,0,0]=3 295 B7R1.2 C[C@@H]1CNC(=O)C1 P15842 [0,1,0,1,0,0|1,0,0]=3 296 B7R1.2 C[C@@H]1COC(=O)C1 AT23255 [0,1,0,1,0,0|0,0,0]=2 297 B7R1.2 C[C@H]1CN=C(N)N1 AT25109 [0,1,0,1,0,0|2,0,0]=4 298 B7R1.2 C[C@H]1CNC(=O)O1 C13778 [0,1,0,1,0,0|0,0,0]=2 299 B7R1.2 C[C@H]1COC(=O)N1 C77658 [0,1,0,1,0,0|1,0,0]=3 300 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [0,1,0,1,0,0|1,0,0]=3 301 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [0,1,0,1,0,0|1,0,0]=3 302 B7R1.2 N[C@H]1CCC(=O)C1 C14417 [0,1,0,1,0,0|1,0,0]=3 303 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [0,1,0,1,0,0|1,0,1]=4 304 B7R1.2 O=C1CCC(=S)N1 N13285 [0,1,0,1,0,0|1,0,1]=4 305 B7R1.2 O=C1CC[C@H](F)C1 P11910 [0,1,0,1,0,0|1,0,0]=3 306 B7R1.2 O=C1CN[C@@H](S)S1 T72832 [0,1,0,1,0,0|1,1,0]=4 307 B7R1.2 O=C1C[C@H](S)CN1 39278 [0,1,0,1,0,0|1,0,0]=3 308 B7R1.3 BrC1=CCCNC1 D85784 [0,1,0,1,0,0|2,0,0]=4 309 B7R1.3 C=C1CCCNC1 W15931 [0,1,0,1,0,0|2,0,0]=4 310 B7R1.3 C=C1CCNCC1 33821 [0,1,0,1,0,0|2,0,0]=4 311 B7R1.3 CC1=CCOCC1 F17726 [0,1,0,1,0,0|2,0,0]=4 312 B7R1.3 ClC1=CCCCC1 FD10699 [0,1,0,1,0,0|2,0,0]=4 313 B7R1.3 N[C@H]1CCCOC1 F31015 [0,1,0,1,0,0|1,0,1]=4 314 B7R1.3 N[C@H]1CCCOC1 P11042 [0,1,0,1,0,0|1,0,1]=4 315 B7R1.3 O=S1CCOCC1 A51207 [0,1,0,1,0,0|2,0,0]=4 316 B7R1.3 S=C1CCCCC1 N16924 [0,1,0,1,0,0|1,1,0]=4 317 B7R1.4 C[C@H]1CCNC1=O C74322 [0,1,0,1,0,0|1,0,0]=3 318 B7R1.4 C[C@H]1CNCC1=O F13737 [0,1,0,1,0,0|2,0,0]=4 319 B7R1.4 C[C@H]1COCC1=O AT13358 [0,1,0,1,0,0|2,0,0]=4 320 B7R1.4 N[C@H]1CCOC1=O S11138 [0,1,0,1,0,0|0,0,0]=2 321 B7R1.4 O=C1CCCC1=O AC2232 [0,1,0,1,0,0|1,0,0]=3 322 B7R1.10 C=C[C@@H]1CC(=O)N1 AT19037 [0,1,0,1,0,0|1,0,1]=4 323 B7R1.10 CCC1CC(=O)C1 P12513 [0,1,0,1,0,0|1,0,0]=3 324 B7R1.10 NCC1CC(=O)C1 A12025 [0,1,0,1,0,0|1,0,0]=3 325 B7R1.21 CCOC1(Br)CC1 F53374 [0,1,0,1,0,0|1,0,1]=4 326 B7R1.21 CCOC1(N)CC1 AT19095 [0,1,0,1,0,0|1,0,1]=4 327 B7R1.22 CCC(=O)C1CC1 P11281 [0,1,0,1,0,0|1,0,0]=3 328 B7R1.22 NCC(=O)C1CC1 C77542 [0,1,0,1,0,0|1,0,0]=3 329 B7R1.25 CC1(C=O)CCC1 90943 [0,1,0,1,0,0|1,0,1]=4 330 B7R1.25 C[C@]1(CN)CCO1 D97140 [0,1,0,1,0,0|1,0,1]=4 331 B7R1.12 NC(=O)[C@@H]1C[C@@H]1F CS3444 [0,1,0,1,0,0|2,0,0]=4 332 B7R1.12 NC(=O)[C@H]1C[C@@H]1F CS3447 [0,1,0,1,0,0|2,0,0]=4 333 B7R1.20 CC(=O)CC1CC1 N12620 [0,1,0,1,0,0|1,0,0]=3 334 B7R1.18 NC(=O)C1CNC1 E73179 [0,1,0,1,0,0|2,0,0]=4 335 B7R1.18 NC(=O)C1COC1 D86258 [0,1,0,1,0,0|2,0,0]=4 336 B7R1.19 CC(=O)C1(F)CC1 W10354 [0,1,0,1,0,0|1,0,0]=3 337 B7R1.19 O=C(O)C1(Cl)CC1 96431 [0,1,0,1,0,0|2,0,0]=4 338 B7R1.19 [2H]C1(C(=O)O)CC1 D99317 [0,1,0,1,0,0|2,0,0]=4 339 B7R1.7 NCCOC1CC1 AT11523 [0,1,0,1,0,0|1,0,1]=4 340 B7R1.14 CC1(C)NCCO1 A51220 [0,1,0,1,0,0|1,0,1]=4 341 B7R1.14 C[C@]1(N)CCOC1 AT12753 [0,1,0,1,0,0|1,0,1]=4 342 B7R1.14 O=S1(=O)NCCO1 38526 [0,1,0,1,0,0|2,0,0]=4