0 B5R0.1 C#CC[C@H](C)N AT12968 [0,0,0,0,0,0|1,0,3]=4 1 B5R0.1 C=C(C)CCC D91296 [0,0,0,0,0,0|0,0,4]=4 2 B5R0.1 C=CCC(=C)C T72918 [0,0,0,0,0,0|0,0,4]=4 3 B5R0.1 C=CC[C@H](C)N AT12969 [0,0,0,0,0,0|1,0,2]=3 4 B5R0.1 CC#CC(C)=O AC8567 [0,0,0,0,0,0|1,0,3]=4 5 B5R0.1 CC(C)CNN AR2531 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.1 CC(C)\C=N\O D77551 [0,0,0,0,0,0|2,0,0]=2 7 B5R0.1 CCC[C@H](C)N N10856 [0,0,0,0,0,0|1,0,2]=3 8 B5R0.1 CCC[C@H](C)N N15476 [0,0,0,0,0,0|1,0,2]=3 9 B5R0.1 CN(C)CCBr F20843 [0,0,0,0,0,0|2,0,2]=4 10 B5R0.1 CNCC(C)=O 72642 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.1 CONC(C)=O AT24901 [0,0,0,0,0,0|3,0,1]=4 12 B5R0.1 CONC(C)C AT24926 [0,0,0,0,0,0|2,0,0]=2 13 B5R0.1 CSC[C@H](C)N AT10784 [0,0,0,0,0,0|2,0,1]=3 14 B5R0.1 C[C@H](N)CC#N N14213 [0,0,0,0,0,0|2,0,2]=4 15 B5R0.1 C[C@H](N)CCO 83613 [0,0,0,0,0,0|2,0,2]=4 16 B5R0.1 C[C@H](N)CCO 83649 [0,0,0,0,0,0|2,0,2]=4 17 B5R0.1 C[C@H](O)CCN D77181 [0,0,0,0,0,0|2,0,2]=4 18 B5R0.1 C[C@H](O)CCN D77194 [0,0,0,0,0,0|2,0,2]=4 19 B5R0.1 C[C@H](O)CNN W10671 [0,0,0,0,0,0|3,0,1]=4 20 B5R0.1 C[C@H](O)CON AT14481 [0,0,0,0,0,0|3,0,1]=4 21 B5R0.1 C\C(I)=C/CI AC6903 [0,0,0,0,0,0|2,0,2]=4 22 B5R0.1 C\C=C/B(O)O D78549 [0,0,0,0,0,0|3,0,0]=3 23 B5R0.1 C\C=C/C(C)C T72834 [0,0,0,0,0,0|0,0,0]=0 24 B5R0.1 C\C=C\[N+](=O)[O-] AT20719 [0,0,0,0,0,0|3,0,0]=3 25 B4R0.1 C=C=C(C)C T72680 [1,0,0,0,0,0|0,0,2]=3 26 B4R0.1 C=C[N+](=O)[O-] AT20025 [1,0,0,0,0,0|3,0,0]=4 27 B4R0.1 CC(C)CN T72053 [1,0,0,0,0,0|1,0,1]=3 28 B4R0.1 CC[C@H](C)N 90231 [1,0,0,0,0,0|1,0,1]=3 29 B4R0.1 CC[C@H](C)N N12286 [1,0,0,0,0,0|1,0,1]=3 30 B4R0.1 CC[C@H](C)N N12342 [1,0,0,0,0,0|1,0,1]=3 31 B4R0.1 C[C@H](O)C#N 12324 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.1 C[C@H](S)CO AC8877 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 C[C@H](S)CS T72965 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.1 [2H]OC(C)C D98571 [1,0,0,0,0,0|2,0,0]=3 35 B4R0.1 [2H][C@H](Br)CC D99041 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.2 C=C=CCC T72673 [1,0,0,0,0,0|0,0,2]=3 37 B4R0.2 C=CCCI C77576 [1,0,0,0,0,0|1,0,2]=4 38 B4R0.2 C=CCCN AT25938 [1,0,0,0,0,0|1,0,2]=4 39 B4R0.2 CC#CCN AT19966 [1,0,0,0,0,0|1,0,2]=4 40 B4R0.2 CCNCC T70517 [1,0,0,0,0,0|1,0,1]=3 41 B4R0.2 CC\C=C\Br F11593 [1,0,0,0,0,0|1,0,0]=2 42 B4R0.2 CNCCS AT25552 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.2 COCCS AT13674 [1,0,0,0,0,0|2,0,1]=4 44 B4R0.2 O=C\C=N/O F18478 [1,0,0,0,0,0|3,0,0]=4 45 B4R0.2 O=C\C=N\O F18186 [1,0,0,0,0,0|3,0,0]=4 46 B4R0.2 [2H]OCCC D99167 [1,0,0,0,0,0|2,0,1]=4 47 B6R0.1 C=CC[C@H](N)CO N11070 [0,1,0,0,0,0|1,0,2]=4 48 B6R0.1 C=CC[C@H](N)CO N11385 [0,1,0,0,0,0|1,0,2]=4 49 B6R0.1 C=CC[C@H](N)CO N15485 [0,1,0,0,0,0|1,0,2]=4 50 B6R0.1 C=CC[C@H](O)CN AT10905 [0,1,0,0,0,0|1,0,2]=4 51 B6R0.1 C=C[C@@H](C)CCC T72328 [0,1,0,0,0,0|0,0,3]=4 52 B6R0.1 CCC[C@H](C)CBr S11885 [0,1,0,0,0,0|0,0,2]=3 53 B6R0.1 CC[C@H](N)COC D87652 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.1 CC[C@H](N)COC D87653 [0,1,0,0,0,0|2,0,1]=4 55 B6R0.1 CNC[C@@H](C)CN T70175 [0,1,0,0,0,0|1,0,1]=3 56 B6R0.1 CNC[C@H](O)CO 56523 [0,1,0,0,0,0|2,0,1]=4 57 B6R0.1 CNC[C@H](O)CO 56531 [0,1,0,0,0,0|2,0,1]=4 58 B6R0.1 COC[C@@H](C)CO O10176 [0,1,0,0,0,0|1,0,1]=3 59 B6R0.1 COC[C@@H](N)CO 91276 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.1 COC[C@@H](N)CO 91277 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.1 COC[C@@H](N)CO C90595 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.1 COC[C@@H](O)CN 94766 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.1 COC[C@@H](O)CN 98632 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.1 COC[C@H](C)C#N C77646 [0,1,0,0,0,0|1,0,2]=4 65 B6R0.1 CSC[C@@H](N)CO 96818 [0,1,0,0,0,0|2,0,1]=4 66 B6R0.1 CSC[C@@H](N)CO 96819 [0,1,0,0,0,0|2,0,1]=4 67 B6R0.1 C[C@H](CN)CCO AT20757 [0,1,0,0,0,0|1,0,2]=4 68 B6R0.1 C[C@H](CO)CCO 96740 [0,1,0,0,0,0|1,0,2]=4 69 B6R0.1 C\C(=C\CO)CO C92111 [0,1,0,0,0,0|1,0,2]=4 70 B6R0.2 CC(C)C[C@H](C)N 90224 [0,1,0,0,0,0|0,0,2]=3 71 B6R0.2 C[C@H](N)CN(C)C AT11417 [0,1,0,0,0,0|1,0,2]=4 72 B6R0.2 C[C@H](N)CN(C)C C78207 [0,1,0,0,0,0|1,0,2]=4 73 B6R0.2 C[C@H](N)CN(C)C C78491 [0,1,0,0,0,0|1,0,2]=4 74 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,1,0,0,0,0|2,0,1]=4 75 B6R0.3 C=CC(=O)C(C)C C77506 [0,1,0,0,0,0|0,0,1]=2 76 B6R0.3 C=C[C@H](C)[C@H](C)O D85605 [0,1,0,0,0,0|1,0,2]=4 77 B6R0.3 C=C[C@H](C)[C@H](C)O D85606 [0,1,0,0,0,0|1,0,2]=4 78 B6R0.3 CC(C)[C@@H](O)CN V10285 [0,1,0,0,0,0|1,0,2]=4 79 B6R0.3 CC(C)[C@H](Br)C=O AT22275 [0,1,0,0,0,0|1,0,1]=3 80 B6R0.3 CC(C)\C(Cl)=N\O D77552 [0,1,0,0,0,0|2,0,0]=3 81 B6R0.3 CCC(C)C(C)N 78513 [0,1,0,0,0,0|1,0,2]=4 82 B6R0.3 CCC(N)C(C)O N14662 [0,1,0,0,0,0|1,0,2]=4 83 B6R0.3 CC[C@H](N)C(C)C 74049 [0,1,0,0,0,0|0,0,2]=3 84 B6R0.3 CN(C)C(=O)CS AT25548 [0,1,0,0,0,0|2,0,1]=4 85 B6R0.3 C[C@H](N)C(=O)NO AT14787 [0,1,0,0,0,0|3,0,0]=4 86 B6R0.3 C[C@H](N)C(=O)NO AT14821 [0,1,0,0,0,0|3,0,0]=4 87 B6R0.3 C[C@H](O)\C(N)=N\O AT25222 [0,1,0,0,0,0|3,0,0]=4 88 B6R0.3 C\C=C(/Cl)C(=O)O A50964 [0,1,0,0,0,0|2,0,1]=4 89 B6R0.4 CC(C)CCNN AC3937 [0,1,0,0,0,0|1,0,2]=4 90 B6R0.4 CC(C)OCCS AT13760 [0,1,0,0,0,0|1,0,1]=3 91 B6R0.4 CCNC[C@H](C)O 91070 [0,1,0,0,0,0|1,0,2]=4 92 B6R0.4 C[C@H](N)CCCO AT20758 [0,1,0,0,0,0|1,0,2]=4 93 B6R0.4 C[C@H](O)CCCBr A11305 [0,1,0,0,0,0|1,0,2]=4 94 B6R0.4 C[C@H](O)CCCN AT20756 [0,1,0,0,0,0|1,0,2]=4 95 B6R0.5 C=CCC(C)(C)N 68260 [0,1,0,0,0,0|0,0,2]=3 96 B6R0.5 CC(C)(C)C#CI AT14291 [0,1,0,0,0,0|1,0,2]=4 97 B6R0.5 CC(C)(C)CON AT14507 [0,1,0,0,0,0|2,0,1]=4 98 B6R0.5 CC(C)(I)CCO AC4846 [0,1,0,0,0,0|1,0,2]=4 99 B6R0.5 CCCC(C)(C)C D87693 [0,1,0,0,0,0|0,0,2]=3 100 B6R0.5 CNCC(C)(C)F F53133 [0,1,0,0,0,0|1,0,1]=3 101 B6R0.5 C[Si](C)(C)\C=C\Br 12164 [0,1,0,0,0,0|1,1,0]=3 102 B6R0.5 C\C=C\[B-](F)(F)F 79498 [0,1,0,0,0,0|3,0,0]=4 103 B6R1.2 CC1=NSC=C1 AC6637 [0,0,0,1,0,0|2,0,1]=4 104 B6R1.2 C[C@H]1CCNC1 71655 [0,0,0,1,0,0|1,0,1]=3 105 B6R1.2 FC1CCCC1 T71800 [0,0,0,1,0,0|1,0,2]=4 106 B6R1.2 F[C@H]1CCNC1 FD10498 [0,0,0,1,0,0|2,0,1]=4 107 B6R1.3 O=C=NC1CC1 AC8066 [0,0,0,1,0,0|2,0,1]=4 108 B6R1.5 CC1CC(C)N1 P20516 [0,0,0,1,0,0|1,0,1]=3 109 B6R1.5 C[C@H]1CC(=O)N1 D72859 [0,0,0,1,0,0|2,0,0]=3 110 B6R1.5 C[C@H]1C[C@@H](C)N1 D79633 [0,0,0,1,0,0|1,0,1]=3 111 B6R1.5 NC1CC(=O)C1 D78737 [0,0,0,1,0,0|2,0,1]=4 112 B6R1.8 CC1CC1C#N C77546 [0,0,0,1,0,0|1,0,2]=4 113 B6R1.8 CC1CC1CBr P20770 [0,0,0,1,0,0|1,0,2]=4 114 B6R1.8 CC[C@H]1C[C@@H]1N AT11453 [0,0,0,1,0,0|1,0,2]=4 115 B6R1.8 CC[C@H]1C[C@@H]1N AT11457 [0,0,0,1,0,0|1,0,2]=4 116 B6R1.8 C[C@@H]1C[C@@H]1CBr 55223 [0,0,0,1,0,0|1,0,2]=4 117 B6R1.9 CC1(C)C[C@@H]1N AT11452 [0,0,0,1,0,0|1,0,2]=4 118 B6R1.10 CC1(F)CNC1 D79173 [0,0,0,1,0,0|2,0,1]=4 119 B3R0.1 CCCN T71779 [2,0,0,0,0,0|1,0,1]=4 120 B3R0.1 [2H]OCC D99756 [2,0,0,0,0,0|2,0,0]=4 121 B3R0.2 CC(C)N T72805 [2,0,0,0,0,0|1,0,0]=3 122 B3R0.2 [2H]N(C)C D98629 [2,0,0,0,0,0|2,0,0]=4 123 B3R0.2 [2H][C@@H](C)I D98644 [2,0,0,0,0,0|2,0,0]=4 124 B5R0.3 C#C[C@@H](C)CC W11641 [1,1,0,0,0,0|0,0,2]=4 125 B5R0.3 CC(CI)CI AC4732 [1,1,0,0,0,0|1,0,1]=4 126 B5R0.3 CC[C@H](C)CBr D86395 [1,1,0,0,0,0|0,0,1]=3 127 B5R0.3 CC[C@H](C)CN 88661 [1,1,0,0,0,0|0,0,1]=3 128 B5R0.3 CC[C@H](C)CO 88660 [1,1,0,0,0,0|0,0,1]=3 129 B5R0.3 CC[C@H](C)NN AB8698 [1,1,0,0,0,0|1,0,1]=4 130 B5R0.3 CC[C@H](C)ON AT14504 [1,1,0,0,0,0|1,0,1]=4 131 B5R0.3 CN[C@@H](C)C#N AT19980 [1,1,0,0,0,0|1,0,1]=4 132 B5R0.3 CO[C@@H](C)CN 91000 [1,1,0,0,0,0|1,0,0]=3 133 B5R0.3 C[C@@H](CO)CBr C16753 [1,1,0,0,0,0|1,0,1]=4 134 B5R0.3 C\C(=C/I)CO E70219 [1,1,0,0,0,0|1,0,1]=4 135 B5R0.3 O=C[C@@H](O)CO C15860 [1,1,0,0,0,0|2,0,0]=4 136 B5R0.3 O=C[C@@H](O)CO S10019 [1,1,0,0,0,0|2,0,0]=4 137 B5R0.4 CC(C)(C)Cl=O D90846 [1,1,0,0,0,0|2,0,0]=4 138 B5R0.4 CC(C)(N)CF AT13343 [1,1,0,0,0,0|1,0,1]=4 139 B5R0.4 CC(C)(N)CN F16110 [1,1,0,0,0,0|1,0,1]=4 140 B5R0.4 [2H]C(C)(C)CO D98435 [1,1,0,0,0,0|1,0,1]=4 141 B5R0.4 [2H]C([2H])(C)C=O D98006 [1,1,0,0,0,0|2,0,0]=4 142 B5R0.4 [2H]C([2H])(C)NC D99751 [1,1,0,0,0,0|2,0,0]=4 143 B5R0.4 [2H]OC(C)(C)C D99425 [1,1,0,0,0,0|2,0,0]=4 144 B5R0.5 CC(=O)[C@H](C)N 91522 [1,1,0,0,0,0|1,0,0]=3 145 B5R0.5 CC(C)C(=O)O A11457 [1,1,0,0,0,0|1,0,0]=3 146 B5R0.5 CC(C)C(I)I AC2721 [1,1,0,0,0,0|1,0,1]=4 147 B5R0.5 CC(C)S(=O)[O-] AT25017 [1,1,0,0,0,0|2,0,0]=4 148 B5R0.5 CC(C)[13C](=O)[O-] D99296 [1,1,0,0,0,0|1,0,0]=3 149 B5R0.5 CC(C)[C@H](C)Br AT23713 [1,1,0,0,0,0|0,0,1]=3 150 B5R0.5 CC(C)[C@H](C)N A12293 [1,1,0,0,0,0|0,0,1]=3 151 B5R0.5 CC(C)[S@](=O)[O-] C11403 [1,1,0,0,0,0|2,0,0]=4 152 B5R0.5 CC(N)C(C)N AT12970 [1,1,0,0,0,0|1,0,1]=4 153 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [1,1,0,0,0,0|2,0,0]=4 154 B5R0.5 C[C@H](F)C(=O)O 36890 [1,1,0,0,0,0|2,0,0]=4 155 B5R0.5 C[C@H](N)C(N)=O FD21067 [1,1,0,0,0,0|2,0,0]=4 156 B5R0.5 C[C@H](O)C(=N)N F21307 [1,1,0,0,0,0|2,0,0]=4 157 B5R0.5 C[C@H](O)[C@@H](C)N N16999 [1,1,0,0,0,0|1,0,1]=4 158 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [1,1,0,0,0,0|2,0,0]=4 159 B5R0.5 [2H]C(=O)N(C)C D99052 [1,1,0,0,0,0|2,0,0]=4 160 B5R0.5 [2H]N(C)C(C)=O D99692 [1,1,0,0,0,0|2,0,0]=4 161 B5R0.2 CC#CCNC AT19972 [1,1,0,0,0,0|0,0,2]=4 162 B5R0.2 CCCNOC AT24927 [1,1,0,0,0,0|1,0,1]=4 163 B5R0.2 CNCCSC D87904 [1,1,0,0,0,0|1,0,1]=4 164 B5R0.2 CONCCO AT24903 [1,1,0,0,0,0|2,0,0]=4 165 B5R0.2 CO\C=C\C#N F16426 [1,1,0,0,0,0|1,0,1]=4 166 B5R0.2 C\C=C\CCN AT22492 [1,1,0,0,0,0|0,0,0]=2 167 B7R0.2 C=C(C)C[C@@H](C)CC T70395 [0,2,0,0,0,0|0,0,1]=3 168 B7R0.2 C=CC(=O)C=C(C)C F12626 [0,2,0,0,0,0|0,0,2]=4 169 B7R0.2 CC(=O)N[C@@H](C)CO C91213 [0,2,0,0,0,0|1,0,0]=3 170 B7R0.2 CC(C)CC(=O)CN F50535 [0,2,0,0,0,0|0,0,1]=3 171 B7R0.2 CC\C(C)=C/C(=O)O 64163 [0,2,0,0,0,0|1,0,1]=4 172 B7R0.2 CN(C)\C=C(/Br)C=O AT21684 [0,2,0,0,0,0|1,0,1]=4 173 B7R0.2 COC(=O)CN(C)C F21349 [0,2,0,0,0,0|1,0,1]=4 174 B7R0.2 COC(=O)C[C@H](C)N N13255 [0,2,0,0,0,0|1,0,1]=4 175 B7R0.2 C[C@@H](CN)CN(C)C F12739 [0,2,0,0,0,0|1,0,1]=4 176 B7R0.2 C[C@H](CCl)CC(=O)Cl AC1923 [0,2,0,0,0,0|1,0,1]=4 177 B7R0.2 C\C(C=O)=C\N(C)C F13117 [0,2,0,0,0,0|1,0,0]=3 178 B7R0.3 COC(=O)\C=C\CO AT12483 [0,2,0,0,0,0|1,0,1]=4 179 B7R0.3 C\C=C\C[C@@H](C)CC T72110 [0,2,0,0,0,0|0,0,0]=2 180 B7R0.5 CC(C)C(=O)NCO 81303 [0,2,0,0,0,0|1,0,0]=3 181 B7R0.5 CC(C)[C@@H](N)CCO F53378 [0,2,0,0,0,0|0,0,2]=4 182 B7R0.5 CC(C)[C@@H](N)CCO F53539 [0,2,0,0,0,0|0,0,2]=4 183 B7R0.5 CC(C)[C@@H](N)CCO F53816 [0,2,0,0,0,0|0,0,2]=4 184 B7R0.5 CCOC(=N)C(C)C W12825 [0,2,0,0,0,0|0,0,1]=3 185 B7R0.5 CN(C)C(=O)CCCl F53638 [0,2,0,0,0,0|1,0,1]=4 186 B7R0.5 CN(C)C(=O)CCN P17578 [0,2,0,0,0,0|1,0,1]=4 187 B7R0.5 CN(C)C(=O)OCCl C77477 [0,2,0,0,0,0|2,0,0]=4 188 B7R0.5 COC[C@H](N)C(C)C 71787 [0,2,0,0,0,0|0,0,2]=4 189 B7R0.7 CCS[C@@H](C)CC=O D86335 [0,2,0,0,0,0|1,0,1]=4 190 B7R0.10 CNC(=O)[C@@H](N)CO N10757 [0,2,0,0,0,0|2,0,0]=4 191 B7R0.10 COC(=O)[C@@H](Br)CF AT23055 [0,2,0,0,0,0|2,0,0]=4 192 B7R0.10 COC(=O)[C@@H](C)C=O AC6281 [0,2,0,0,0,0|1,0,1]=4 193 B7R0.10 COC(=O)[C@@H](F)CN 94842 [0,2,0,0,0,0|2,0,0]=4 194 B7R0.10 COC(=O)[C@@H](N)CO D87908 [0,2,0,0,0,0|2,0,0]=4 195 B7R0.10 COC(=O)[C@@H](O)CN A11345 [0,2,0,0,0,0|2,0,0]=4 196 B7R0.10 COC(=O)[C@H](C)OC 29231 [0,2,0,0,0,0|1,0,0]=3 197 B7R0.10 [C-]#[N+][C@@H](C)C(=O)OC AC8795 [0,2,0,0,0,0|1,0,1]=4 198 B7R0.11 C=CC(C)(C)CCC T70796 [0,2,0,0,0,0|0,0,2]=4 199 B7R0.11 C=CCC(C)(C)CN 68263 [0,2,0,0,0,0|0,0,2]=4 200 B7R0.11 C=CCC(C)(C)CO 68262 [0,2,0,0,0,0|0,0,2]=4 201 B7R0.11 CCCC(C)(C)CC T71064 [0,2,0,0,0,0|0,0,2]=4 202 B7R0.11 CCOC(C)(C)C=O F20263 [0,2,0,0,0,0|1,0,1]=4 203 B7R0.11 CCOC(C)(C)CC D78478 [0,2,0,0,0,0|1,0,1]=4 204 B7R0.11 COCC(C)(C)C=O D84794 [0,2,0,0,0,0|1,0,1]=4 205 B7R0.9 C=C(C)CC(C)(C)C F21333 [0,2,0,0,0,0|0,0,1]=3 206 B7R0.9 CC(=O)CC(C)(C)N F18062 [0,2,0,0,0,0|0,0,1]=3 207 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,2,0,0,0,0|1,0,0]=3 208 B7R0.16 CC(C)=C(Cl)C(=O)O A50965 [0,2,0,0,0,0|1,0,1]=4 209 B7R0.16 CC(C)C(C)C(C)C T72628 [0,2,0,0,0,0|0,0,2]=4 210 B7R0.16 CC(C)[C@H](F)C(=O)O AT16244 [0,2,0,0,0,0|1,0,1]=4 211 B7R0.14 CC(C)(C)C(=O)NO AT14824 [0,2,0,0,0,0|2,0,0]=4 212 B7R0.14 CC(C)(C)[C@H](Br)C=O F31119 [0,2,0,0,0,0|1,0,1]=4 213 B7R0.14 CC[C@H](C)C(C)(C)C T72627 [0,2,0,0,0,0|0,0,2]=4 214 B7R0.14 C\C=C(/C)C(C)(C)C D92448 [0,2,0,0,0,0|0,0,0]=2 215 B7R0.4 C=C(C)CC\C=C\C T72820 [0,2,0,0,0,0|0,0,2]=4 216 B7R0.4 CC(C)CSCCN AT25570 [0,2,0,0,0,0|0,0,2]=4 217 B7R0.4 CC(C)OCCON AT14483 [0,2,0,0,0,0|1,0,1]=4 218 B7R0.6 CC(=O)NN=C(C)C C12737 [0,2,0,0,0,0|1,0,1]=4 219 B7R0.6 CC(C)CC[C@H](C)N C11213 [0,2,0,0,0,0|0,0,2]=4 220 B7R0.6 CC(C)OC[C@H](C)O T72421 [0,2,0,0,0,0|0,0,2]=4 221 B7R0.6 CC(C)\C=C\[N+](=O)[O-] 72146 [0,2,0,0,0,0|1,0,0]=3 222 B7R0.6 CN(C)\C=C\[N+](=O)[O-] 29758 [0,2,0,0,0,0|2,0,0]=4 223 B7R0.8 CC(C)(C)NCCN AT13989 [0,2,0,0,0,0|1,0,1]=4 224 B7R0.8 CC(C)(C)OCCBr AT13987 [0,2,0,0,0,0|1,0,1]=4 225 B7R0.8 CC(C)(C)OCCI AT13988 [0,2,0,0,0,0|1,0,1]=4 226 B7R0.8 CC(C)(C)OCCS AT13759 [0,2,0,0,0,0|1,0,1]=4 227 B7R0.8 CC(C)(C)SCCBr AT13957 [0,2,0,0,0,0|1,0,1]=4 228 B7R0.8 CC(C)(C)SCCI AT13958 [0,2,0,0,0,0|1,0,1]=4 229 B7R0.8 CC(C)(C)SCCO AT13948 [0,2,0,0,0,0|1,0,1]=4 230 B7R0.8 CC(C)(C)SCCS AT13955 [0,2,0,0,0,0|1,0,1]=4 231 B7R0.8 CCCNC(C)(C)C AT13992 [0,2,0,0,0,0|0,0,2]=4 232 B7R0.8 CC\C=C/C(C)(C)C T71234 [0,2,0,0,0,0|0,0,0]=2 233 B7R0.8 COCCC(C)(C)N D75145 [0,2,0,0,0,0|0,0,2]=4 234 B7R0.8 CONCC(C)(C)C AT24905 [0,2,0,0,0,0|1,0,1]=4 235 B5R1.2 C[C@H]1CCN1 71554 [1,0,0,1,0,0|1,0,0]=3 236 B5R1.3 C=CC1CC1 59738 [1,0,0,1,0,0|0,0,0]=2 237 B5R1.3 NNC1CC1 P19257 [1,0,0,1,0,0|2,0,0]=4 238 B5R1.3 SCC1CC1 AT12991 [1,0,0,1,0,0|1,0,1]=4 239 B5R1.4 C[C@H]1C[C@@H]1N 73029 [1,0,0,1,0,0|1,0,1]=4 240 B5R1.1 C1=NCCO1 F18129 [1,0,0,1,0,0|2,0,0]=4 241 B5R1.1 C1=NNCC1 F12428 [1,0,0,1,0,0|2,0,0]=4 242 B5R1.1 C1CNOC1 F14141 [1,0,0,1,0,0|2,0,0]=4 243 B7R1.1 CCC1CCCC1 T71889 [0,1,0,1,0,0|0,0,2]=4 244 B7R1.1 CC[C@H]1CCCN1 N12693 [0,1,0,1,0,0|1,0,1]=4 245 B7R1.1 CN[C@H]1CCNC1 C14692 [0,1,0,1,0,0|1,0,1]=4 246 B7R1.1 CN[C@H]1CCOC1 P13110 [0,1,0,1,0,0|1,0,1]=4 247 B7R1.1 CN[C@H]1CCOC1 P13111 [0,1,0,1,0,0|1,0,1]=4 248 B7R1.1 CN[C@H]1CCSC1 D72867 [0,1,0,1,0,0|1,0,1]=4 249 B7R1.1 ClC[C@H]1CCCN1 87778 [0,1,0,1,0,0|1,0,1]=4 250 B7R1.1 ClC[C@H]1CCCN1 D76474 [0,1,0,1,0,0|1,0,1]=4 251 B7R1.1 ClC[C@H]1CCOC1 N12624 [0,1,0,1,0,0|1,0,1]=4 252 B7R1.1 FC[C@H]1CCCN1 AT24807 [0,1,0,1,0,0|1,0,1]=4 253 B7R1.1 FC[C@H]1CCCN1 P12668 [0,1,0,1,0,0|1,0,1]=4 254 B7R1.1 NC[C@H]1CCCN1 C16283 [0,1,0,1,0,0|1,0,1]=4 255 B7R1.1 NC[C@H]1CCCN1 FD10638 [0,1,0,1,0,0|1,0,1]=4 256 B7R1.1 NC[C@H]1CCCN1 S10708 [0,1,0,1,0,0|1,0,1]=4 257 B7R1.1 NC[C@H]1CCOC1 68889 [0,1,0,1,0,0|1,0,1]=4 258 B7R1.1 OC[C@H]1CCCN1 11147 [0,1,0,1,0,0|1,0,1]=4 259 B7R1.2 CC1=CN=C(C)O1 AC5679 [0,1,0,1,0,0|1,0,1]=4 260 B7R1.2 CC1=N[C@@H](C)CS1 C92282 [0,1,0,1,0,0|1,0,0]=3 261 B7R1.2 CC1CC(O)CN1 AT24888 [0,1,0,1,0,0|1,0,1]=4 262 B7R1.2 CC1CNC(C)C1 83923 [0,1,0,1,0,0|0,0,2]=4 263 B7R1.2 CN1C=C[N+](C)=C1 91466 [0,1,0,1,0,0|1,0,1]=4 264 B7R1.2 CN1CCC(=O)C1 64219 [0,1,0,1,0,0|1,0,1]=4 265 B7R1.2 C[C@@H]1CNC(=O)C1 P15842 [0,1,0,1,0,0|1,0,1]=4 266 B7R1.2 C[C@@H]1COC(=O)C1 AT23255 [0,1,0,1,0,0|1,0,1]=4 267 B7R1.2 C[C@@H]1C[C@H](F)CN1 73102 [0,1,0,1,0,0|1,0,1]=4 268 B7R1.2 C[C@H]1CC[C@@H](C)C1 T70658 [0,1,0,1,0,0|0,0,2]=4 269 B7R1.2 C[C@H]1CN=C(N)N1 AT25109 [0,1,0,1,0,0|2,0,0]=4 270 B7R1.2 C[C@H]1CNC(=O)O1 C13778 [0,1,0,1,0,0|2,0,0]=4 271 B7R1.2 C[C@H]1COC(=O)N1 C77658 [0,1,0,1,0,0|2,0,0]=4 272 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [0,1,0,1,0,0|2,0,0]=4 273 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [0,1,0,1,0,0|2,0,0]=4 274 B7R1.2 N[C@H]1CCC(=O)C1 C14417 [0,1,0,1,0,0|1,0,1]=4 275 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [0,1,0,1,0,0|1,0,1]=4 276 B7R1.2 O=C1CC[C@H](F)C1 P11910 [0,1,0,1,0,0|1,0,1]=4 277 B7R1.3 CC1=CCOCC1 F17726 [0,1,0,1,0,0|0,0,2]=4 278 B7R1.3 C[C@H]1CCCCN1 N14212 [0,1,0,1,0,0|0,0,2]=4 279 B7R1.3 C[C@H]1CCCNC1 F14484 [0,1,0,1,0,0|0,0,2]=4 280 B7R1.3 C[C@H]1CNCCS1 AT10751 [0,1,0,1,0,0|1,0,1]=4 281 B7R1.3 C[C@H]1CNCCS1 AT25278 [0,1,0,1,0,0|1,0,1]=4 282 B7R1.3 C[C@H]1CSCCN1 AT10756 [0,1,0,1,0,0|1,0,1]=4 283 B7R1.3 C[C@H]1CSCCN1 AT10759 [0,1,0,1,0,0|1,0,1]=4 284 B7R1.3 N[C@@H]1C=CCCC1 AB10372 [0,1,0,1,0,0|1,0,0]=3 285 B7R1.3 N[C@@H]1CC=CCC1 AB8978 [0,1,0,1,0,0|1,0,0]=3 286 B7R1.4 CC1CNCC1O 72148 [0,1,0,1,0,0|1,0,1]=4 287 B7R1.4 CC1CNCC1O AT22587 [0,1,0,1,0,0|1,0,1]=4 288 B7R1.4 C[C@@H]1CCC[C@@H]1N 97379 [0,1,0,1,0,0|0,0,2]=4 289 B7R1.4 C[C@@H]1CNC[C@@H]1N AT23641 [0,1,0,1,0,0|1,0,1]=4 290 B7R1.4 C[C@@H]1CNC[C@@H]1N F13020 [0,1,0,1,0,0|1,0,1]=4 291 B7R1.4 C[C@@H]1CNC[C@@H]1N F13021 [0,1,0,1,0,0|1,0,1]=4 292 B7R1.4 C[C@H]1CCNC1=O C74322 [0,1,0,1,0,0|1,0,0]=3 293 B7R1.4 C[C@H]1CNCC1=O F13737 [0,1,0,1,0,0|1,0,1]=4 294 B7R1.4 C[C@H]1COCC1=O AT13358 [0,1,0,1,0,0|1,0,1]=4 295 B7R1.4 N[C@H]1CCOC1=O S11138 [0,1,0,1,0,0|2,0,0]=4 296 B7R1.5 C=CC[C@H]1C[C@@H]1O F50023 [0,1,0,1,0,0|0,0,2]=4 297 B7R1.6 CCNC1COC1 F51700 [0,1,0,1,0,0|1,0,1]=4 298 B7R1.10 CCC1CC(=O)C1 P12513 [0,1,0,1,0,0|1,0,1]=4 299 B7R1.10 CN1CC(CN)C1 AT13378 [0,1,0,1,0,0|1,0,1]=4 300 B7R1.10 NCC1CC(=O)C1 A12025 [0,1,0,1,0,0|1,0,1]=4 301 B7R1.21 CCCC1(O)CC1 AT11368 [0,1,0,1,0,0|0,0,2]=4 302 B7R1.21 CCOC1(Br)CC1 F53374 [0,1,0,1,0,0|1,0,1]=4 303 B7R1.21 CCOC1(N)CC1 AT19095 [0,1,0,1,0,0|1,0,1]=4 304 B7R1.22 CCC(=O)C1CC1 P11281 [0,1,0,1,0,0|0,0,1]=3 305 B7R1.22 NCC(=O)C1CC1 C77542 [0,1,0,1,0,0|1,0,1]=4 306 B7R1.25 CC1(CO)CSC1 D75149 [0,1,0,1,0,0|1,0,1]=4 307 B7R1.25 CC1(CS)COC1 CS1170 [0,1,0,1,0,0|1,0,1]=4 308 B7R1.25 CNC1(C)COC1 39043 [0,1,0,1,0,0|1,0,1]=4 309 B7R1.25 C[C@]1(CN)CCO1 D97140 [0,1,0,1,0,0|1,0,1]=4 310 B7R1.20 CC(=O)CC1CC1 N12620 [0,1,0,1,0,0|0,0,1]=3 311 B7R1.20 CC(C)NC1CC1 AT12484 [0,1,0,1,0,0|0,0,2]=4 312 B7R1.20 N=C(N)NC1CC1 W18732 [0,1,0,1,0,0|2,0,0]=4 313 B7R1.20 NC(N)=NC1CC1 D86252 [0,1,0,1,0,0|2,0,0]=4 314 B7R1.19 CC(C)C1(N)CC1 AT12485 [0,1,0,1,0,0|0,0,2]=4 315 B7R1.23 CC1(C)C[C@@H]1CN 69322 [0,1,0,1,0,0|0,0,2]=4 316 B7R1.23 CC1(C)C[C@@H]1CN AT12868 [0,1,0,1,0,0|0,0,2]=4 317 B7R1.7 NCCOC1CC1 AT11523 [0,1,0,1,0,0|1,0,1]=4 318 B7R1.7 OCCNC1CC1 AT25786 [0,1,0,1,0,0|1,0,1]=4 319 B7R1.14 CC1(C)NCCO1 A51220 [0,1,0,1,0,0|1,0,1]=4 320 B7R1.14 CC1(N)CCCC1 F50575 [0,1,0,1,0,0|0,0,2]=4 321 B7R1.14 C[C@]1(N)CCNC1 97388 [0,1,0,1,0,0|1,0,1]=4 322 B7R1.14 C[C@]1(N)CCOC1 AT12753 [0,1,0,1,0,0|1,0,1]=4 323 B7R1.26 CC(C)(N)C1CC1 78524 [0,1,0,1,0,0|0,0,2]=4 324 B7R2.13 C1CC2CC2N1 P10693 [0,0,0,2,0,0|1,0,1]=4