0 B5R0.1 C#CC[C@H](C)N AT12968 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.1 C=C(C)CCC D91296 [0,0,0,0,0,0|1,0,3]=4 2 B5R0.1 C=CCC(=C)C T72918 [0,0,0,0,0,0|1,0,2]=3 3 B5R0.1 C=CC[C@H](C)N AT12969 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.1 CC(=O)CCBr D82681 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.1 CC(C)CNN AR2531 [0,0,0,0,0,0|2,0,0]=2 6 B5R0.1 CC(C)\C=N\O D77551 [0,0,0,0,0,0|1,0,2]=3 7 B5R0.1 CCC[C@H](C)N N10856 [0,0,0,0,0,0|2,0,1]=3 8 B5R0.1 CCC[C@H](C)N N15476 [0,0,0,0,0,0|2,0,1]=3 9 B5R0.1 CN(C)CCBr F20843 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.1 CNCC(C)=O 72642 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.1 CONC(C)C AT24926 [0,0,0,0,0,0|3,0,0]=3 12 B5R0.1 CSC[C@H](C)N AT10784 [0,0,0,0,0,0|3,0,0]=3 13 B5R0.1 C[C@H](N)CC#N N14213 [0,0,0,0,0,0|2,0,1]=3 14 B5R0.1 C[C@H](N)CCO 83613 [0,0,0,0,0,0|1,0,2]=3 15 B5R0.1 C[C@H](N)CCO 83649 [0,0,0,0,0,0|1,0,2]=3 16 B5R0.1 C[C@H](O)CCN D77181 [0,0,0,0,0,0|2,0,1]=3 17 B5R0.1 C[C@H](O)CCN D77194 [0,0,0,0,0,0|2,0,1]=3 18 B5R0.1 C[C@H](O)CNN W10671 [0,0,0,0,0,0|3,0,0]=3 19 B5R0.1 C[C@H](O)CON AT14481 [0,0,0,0,0,0|3,0,0]=3 20 B5R0.1 C[S@](=O)CCN AT24516 [0,0,0,0,0,0|3,0,1]=4 21 B5R0.1 C[S@](=O)CCN AT24517 [0,0,0,0,0,0|3,0,1]=4 22 B5R0.1 C[S@](=O)CCO E72546 [0,0,0,0,0,0|2,0,2]=4 23 B5R0.1 C\C=C/C(C)C T72834 [0,0,0,0,0,0|1,0,1]=2 24 B4R0.1 C=C(Br)C=O AT26024 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.1 C=C=C(C)C T72680 [1,0,0,0,0,0|0,0,2]=3 26 B4R0.1 CC(=O)CN D87844 [1,0,0,0,0,0|2,0,1]=4 27 B4R0.1 CC(C)CN T72053 [1,0,0,0,0,0|1,0,0]=2 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|1,0,1]=3 33 B4R0.1 C[C@H](S)CS T72965 [1,0,0,0,0,0|1,1,0]=3 34 B4R0.1 [2H]N([2H])C=O D99055 [1,0,0,0,0,0|3,0,0]=4 35 B4R0.1 [2H]OC(C)C D98571 [1,0,0,0,0,0|2,0,0]=3 36 B4R0.1 [2H][C@H](Br)CC D99041 [1,0,0,0,0,0|2,0,1]=4 37 B4R0.2 C#CCSC AT19944 [1,0,0,0,0,0|2,0,1]=4 38 B4R0.2 C=C=CCC T72673 [1,0,0,0,0,0|1,0,2]=4 39 B4R0.2 C=CCCI C77576 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.2 C=CCCN AT25938 [1,0,0,0,0,0|2,0,0]=3 41 B4R0.2 CCNCC T70517 [1,0,0,0,0,0|2,0,1]=4 42 B4R0.2 CC\C=C\Br F11593 [1,0,0,0,0,0|1,0,1]=3 43 B4R0.2 CNCCS AT25552 [1,0,0,0,0,0|1,1,1]=4 44 B4R0.2 COCCS AT13674 [1,0,0,0,0,0|1,1,1]=4 45 B4R0.2 NCCCI AC8002 [1,0,0,0,0,0|2,0,1]=4 46 B4R0.2 NCCCN T70141 [1,0,0,0,0,0|2,0,1]=4 47 B4R0.2 NCCCN T70477 [1,0,0,0,0,0|2,0,1]=4 48 B4R0.2 NCCNO AT14839 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.2 O=C\C=N/O F18478 [1,0,0,0,0,0|2,0,1]=4 50 B4R0.2 O=C\C=N\O F18186 [1,0,0,0,0,0|2,0,1]=4 51 B4R0.2 [2H]OCCC D99167 [1,0,0,0,0,0|2,0,0]=3 52 B6R0.1 C=CC[C@H](N)CO N11070 [0,1,0,0,0,0|2,0,0]=3 53 B6R0.1 C=CC[C@H](N)CO N11385 [0,1,0,0,0,0|2,0,0]=3 54 B6R0.1 C=CC[C@H](N)CO N15485 [0,1,0,0,0,0|2,0,0]=3 55 B6R0.1 C=CC[C@H](O)CN AT10905 [0,1,0,0,0,0|2,0,0]=3 56 B6R0.1 C=C[C@@H](C)CCC T72328 [0,1,0,0,0,0|1,0,2]=4 57 B6R0.1 CCC[C@H](C)CBr S11885 [0,1,0,0,0,0|1,0,1]=3 58 B6R0.1 CC[C@H](N)CCO AT22371 [0,1,0,0,0,0|1,0,2]=4 59 B6R0.1 CC[C@H](N)COC D87652 [0,1,0,0,0,0|3,0,0]=4 60 B6R0.1 CC[C@H](N)COC D87653 [0,1,0,0,0,0|3,0,0]=4 61 B6R0.1 CC[C@H](O)CC#N A50899 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.1 CNC[C@@H](C)CN T70175 [0,1,0,0,0,0|2,0,0]=3 63 B6R0.1 CNC[C@H](O)CO 56523 [0,1,0,0,0,0|3,0,0]=4 64 B6R0.1 CNC[C@H](O)CO 56531 [0,1,0,0,0,0|3,0,0]=4 65 B6R0.1 COC[C@@H](C)CO O10176 [0,1,0,0,0,0|2,0,0]=3 66 B6R0.1 COC[C@@H](N)CO 91276 [0,1,0,0,0,0|3,0,0]=4 67 B6R0.1 COC[C@@H](N)CO 91277 [0,1,0,0,0,0|3,0,0]=4 68 B6R0.1 COC[C@@H](N)CO C90595 [0,1,0,0,0,0|3,0,0]=4 69 B6R0.1 COC[C@@H](O)CN 94766 [0,1,0,0,0,0|3,0,0]=4 70 B6R0.1 COC[C@@H](O)CN 98632 [0,1,0,0,0,0|3,0,0]=4 71 B6R0.1 COC[C@H](C)C#N C77646 [0,1,0,0,0,0|2,0,1]=4 72 B6R0.1 CSC[C@@H](N)CO 96818 [0,1,0,0,0,0|3,0,0]=4 73 B6R0.1 CSC[C@@H](N)CO 96819 [0,1,0,0,0,0|3,0,0]=4 74 B6R0.1 C[C@H](CN)CCO AT20757 [0,1,0,0,0,0|0,0,2]=3 75 B6R0.1 C[C@H](CO)CCO 96740 [0,1,0,0,0,0|0,0,2]=3 76 B6R0.1 NC[C@@H](N)CCO AT20759 [0,1,0,0,0,0|1,0,2]=4 77 B6R0.1 N[C@H](CO)CCO AB10001 [0,1,0,0,0,0|1,0,2]=4 78 B6R0.1 O[C@H](CCl)CCCl T70626 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.1 [2H]OC[C@H](C)O[2H] D98238 [0,1,0,0,0,0|3,0,0]=4 80 B6R0.2 CC(=O)C[N+](=O)[O-] 93726 [0,1,0,0,0,0|2,0,1]=4 81 B6R0.2 CC(C)C[C@H](C)N 90224 [0,1,0,0,0,0|1,0,1]=3 82 B6R0.2 C[C@H](N)CN(C)C AT11417 [0,1,0,0,0,0|2,0,1]=4 83 B6R0.2 C[C@H](N)CN(C)C C78207 [0,1,0,0,0,0|2,0,1]=4 84 B6R0.2 C[C@H](N)CN(C)C C78491 [0,1,0,0,0,0|2,0,1]=4 85 B6R0.2 C\C(I)=C\C(=O)O W11497 [0,1,0,0,0,0|1,0,2]=4 86 B6R0.3 C=CC(=O)C(C)C C77506 [0,1,0,0,0,0|1,0,1]=3 87 B6R0.3 C=C[C@H](C)[C@H](C)O D85605 [0,1,0,0,0,0|2,0,0]=3 88 B6R0.3 C=C[C@H](C)[C@H](C)O D85606 [0,1,0,0,0,0|2,0,0]=3 89 B6R0.3 CC(=O)[C@@H](Br)C=O 74260 [0,1,0,0,0,0|1,0,1]=3 90 B6R0.3 CC(C)[C@@H](O)CN V10285 [0,1,0,0,0,0|1,0,1]=3 91 B6R0.3 CC(C)[C@H](Br)C=O AT22275 [0,1,0,0,0,0|0,0,0]=1 92 B6R0.3 CC(C)\C(Cl)=N\O D77552 [0,1,0,0,0,0|1,0,2]=4 93 B6R0.3 CC(O)C(N)CO D75101 [0,1,0,0,0,0|1,0,2]=4 94 B6R0.3 CCC(C)C(C)N 78513 [0,1,0,0,0,0|2,0,1]=4 95 B6R0.3 CCC(N)C(C)O N14662 [0,1,0,0,0,0|2,0,1]=4 96 B6R0.3 CC[C@H](N)C(C)C 74049 [0,1,0,0,0,0|1,0,1]=3 97 B6R0.3 C[C@@H](O)[C@@H](N)CO D75102 [0,1,0,0,0,0|1,0,2]=4 98 B6R0.3 C[C@@H](O)[C@@H](N)CO D75104 [0,1,0,0,0,0|1,0,2]=4 99 B6R0.4 C#CCCN(C)C AC9551 [0,1,0,0,0,0|2,0,1]=4 100 B6R0.4 CC(C)CCNN AC3937 [0,1,0,0,0,0|1,0,1]=3 101 B6R0.4 CC(C)OCCS AT13760 [0,1,0,0,0,0|0,1,1]=3 102 B6R0.4 CCNC[C@H](C)O 91070 [0,1,0,0,0,0|2,0,1]=4 103 B6R0.4 CN(C)CCNN W16036 [0,1,0,0,0,0|2,0,1]=4 104 B6R0.4 C[C@H](N)CCCO AT20758 [0,1,0,0,0,0|1,0,2]=4 105 B6R0.4 C[C@H](O)CCC#N F51113 [0,1,0,0,0,0|2,0,1]=4 106 B6R0.4 C[C@H](O)CCCBr A11305 [0,1,0,0,0,0|2,0,1]=4 107 B6R0.4 C[C@H](O)CCCN AT20756 [0,1,0,0,0,0|2,0,1]=4 108 B6R0.5 C=CCC(C)(C)N 68260 [0,1,0,0,0,0|1,0,0]=2 109 B6R0.5 CC(C)(C)C#CI AT14291 [0,1,0,0,0,0|1,0,2]=4 110 B6R0.5 CC(C)(C)CON AT14507 [0,1,0,0,0,0|2,0,0]=3 111 B6R0.5 CC(C)(I)CCO AC4846 [0,1,0,0,0,0|0,0,2]=3 112 B6R0.5 CC(F)(F)CCO AT12474 [0,1,0,0,0,0|1,0,2]=4 113 B6R0.5 CCCC(C)(C)C D87693 [0,1,0,0,0,0|1,0,1]=3 114 B6R0.5 CNCC(C)(C)F F53133 [0,1,0,0,0,0|2,0,0]=3 115 B6R0.5 C[N+](C)(C)CCO AC6994 [0,1,0,0,0,0|1,0,2]=4 116 B6R0.5 C[Si](C)(C)\C=C\Br 12164 [0,1,0,0,0,0|1,1,1]=4 117 B6R0.5 [2H]C([2H])([2H])NC=O D98949 [0,1,0,0,0,0|3,0,0]=4 118 B6R0.5 [2H]C([2H])([2H])OC=O D97868 [0,1,0,0,0,0|3,0,0]=4 119 B6R1.2 C[C@H]1CCNC1 71655 [0,0,0,1,0,0|1,0,1]=3 120 B6R1.2 FC1CCCC1 T71800 [0,0,0,1,0,0|2,0,1]=4 121 B6R1.2 F[C@H]1CCNC1 FD10498 [0,0,0,1,0,0|2,0,1]=4 122 B6R1.2 O[C@H]1CNOC1 AT14847 [0,0,0,1,0,0|2,0,1]=4 123 B6R1.3 O=C=NC1CC1 AC8066 [0,0,0,1,0,0|1,0,1]=3 124 B6R1.5 CC1CC(C)N1 P20516 [0,0,0,1,0,0|2,0,1]=4 125 B6R1.5 C[C@H]1CC(=O)N1 D72859 [0,0,0,1,0,0|1,0,0]=2 126 B6R1.5 C[C@H]1C[C@@H](C)N1 D79633 [0,0,0,1,0,0|2,0,1]=4 127 B6R1.5 NC1CC(=O)C1 D78737 [0,0,0,1,0,0|1,0,0]=2 128 B6R1.5 NC1CC(Cl)C1 AT13059 [0,0,0,1,0,0|2,0,1]=4 129 B6R1.5 NC1CC(F)C1 P12018 [0,0,0,1,0,0|2,0,1]=4 130 B6R1.5 N[C@H]1C[C@@H](Br)C1 AT13083 [0,0,0,1,0,0|2,0,1]=4 131 B6R1.5 N[C@H]1C[C@@H](O)C1 29968 [0,0,0,1,0,0|1,0,2]=4 132 B6R1.5 O[C@H]1C[C@H](Br)C1 AT12400 [0,0,0,1,0,0|1,0,2]=4 133 B6R1.8 CC1CC1C#N C77546 [0,0,0,1,0,0|1,0,1]=3 134 B6R1.8 CC1CC1CBr P20770 [0,0,0,1,0,0|1,0,1]=3 135 B6R1.8 CC[C@H]1C[C@@H]1N AT11453 [0,0,0,1,0,0|2,0,1]=4 136 B6R1.8 CC[C@H]1C[C@@H]1N AT11457 [0,0,0,1,0,0|2,0,1]=4 137 B6R1.8 C[C@@H]1C[C@@H]1CBr 55223 [0,0,0,1,0,0|1,0,1]=3 138 B6R1.9 CC1(C)C[C@@H]1N AT11452 [0,0,0,1,0,0|1,0,1]=3 139 B6R1.10 CC1(F)CNC1 D79173 [0,0,0,1,0,0|3,0,0]=4 140 B3R0.1 CCCN T71779 [2,0,0,0,0,0|1,0,0]=3 141 B3R0.1 NCCI AC7986 [2,0,0,0,0,0|2,0,0]=4 142 B3R0.1 [2H]CCBr D98237 [2,0,0,0,0,0|2,0,0]=4 143 B3R0.1 [2H]OC=O D99054 [2,0,0,0,0,0|2,0,0]=4 144 B3R0.1 [2H]OCC D99756 [2,0,0,0,0,0|2,0,0]=4 145 B3R0.2 CC(=O)O 41449 [2,0,0,0,0,0|1,0,1]=4 146 B3R0.2 CC(=O)[O-] D76174 [2,0,0,0,0,0|1,0,1]=4 147 B3R0.2 CC(=O)[O-] F20820 [2,0,0,0,0,0|1,0,1]=4 148 B3R0.2 CC(=O)[O-] T72577 [2,0,0,0,0,0|1,0,1]=4 149 B3R0.2 CC(C)N T72805 [2,0,0,0,0,0|1,0,0]=3 150 B3R0.2 CC([15NH2])=O 41452 [2,0,0,0,0,0|1,0,1]=4 151 B3R0.2 C[13C](=O)[O-] D99050 [2,0,0,0,0,0|1,0,1]=4 152 B3R0.2 C[S@@](N)=O A10759 [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 B3R0.2 [2H][C@@H](C)I D98644 [2,0,0,0,0,0|2,0,0]=4 155 B5R0.3 C#C[C@@H](C)CC W11641 [1,1,0,0,0,0|0,0,2]=4 156 B5R0.3 CC(CI)CI AC4732 [1,1,0,0,0,0|1,0,0]=3 157 B5R0.3 CC[C@H](C)CBr D86395 [1,1,0,0,0,0|0,0,1]=3 158 B5R0.3 CC[C@H](C)CN 88661 [1,1,0,0,0,0|0,0,1]=3 159 B5R0.3 CC[C@H](C)CO 88660 [1,1,0,0,0,0|0,0,1]=3 160 B5R0.3 CC[C@H](C)NN AB8698 [1,1,0,0,0,0|1,0,1]=4 161 B5R0.3 CC[C@H](C)ON AT14504 [1,1,0,0,0,0|1,0,1]=4 162 B5R0.3 CN(C=O)C=O A11155 [1,1,0,0,0,0|1,0,1]=4 163 B5R0.3 CN[C@@H](C)C#N AT19980 [1,1,0,0,0,0|1,0,1]=4 164 B5R0.3 CO[C@@H](C)CN 91000 [1,1,0,0,0,0|1,0,0]=3 165 B5R0.3 C[C@@H](CO)CBr C16753 [1,1,0,0,0,0|0,0,1]=3 166 B5R0.3 C\C(=C/I)CO E70219 [1,1,0,0,0,0|1,0,1]=4 167 B5R0.3 NC[C@H](F)CO AT21904 [1,1,0,0,0,0|1,0,1]=4 168 B5R0.3 O=C[C@@H](O)CO C15860 [1,1,0,0,0,0|1,0,0]=3 169 B5R0.3 O=C[C@@H](O)CO S10019 [1,1,0,0,0,0|1,0,0]=3 170 B5R0.3 OCC(F)CO AT19575 [1,1,0,0,0,0|1,0,1]=4 171 B5R0.4 CC(C)(C)Cl=O D90846 [1,1,0,0,0,0|1,0,0]=3 172 B5R0.4 CC(C)(N)CF AT13343 [1,1,0,0,0,0|1,0,0]=3 173 B5R0.4 CC(C)(N)CN F16110 [1,1,0,0,0,0|1,0,0]=3 174 B5R0.4 [2H]C(C)(C)CO D98435 [1,1,0,0,0,0|0,0,1]=3 175 B5R0.4 [2H]C([2H])(C)C=O D98006 [1,1,0,0,0,0|1,0,0]=3 176 B5R0.4 [2H]C([2H])(C)CBr D99539 [1,1,0,0,0,0|2,0,0]=4 177 B5R0.4 [2H]C([2H])(C)CI D98693 [1,1,0,0,0,0|2,0,0]=4 178 B5R0.4 [2H]C([2H])(C)CO D98924 [1,1,0,0,0,0|1,0,1]=4 179 B5R0.4 [2H]C([2H])([2H])C=O D98475 [1,1,0,0,0,0|2,0,0]=4 180 B5R0.4 [2H]OC(C)(C)C D99425 [1,1,0,0,0,0|2,0,0]=4 181 B5R0.5 C=C(C)C(=O)[O-] F14145 [1,1,0,0,0,0|0,0,2]=4 182 B5R0.5 CC(=O)[C@H](C)N 91522 [1,1,0,0,0,0|1,0,0]=3 183 B5R0.5 CC(C)C(=O)O A11457 [1,1,0,0,0,0|0,0,0]=2 184 B5R0.5 CC(C)C(I)I AC2721 [1,1,0,0,0,0|1,0,0]=3 185 B5R0.5 CC(C)S(=O)[O-] AT25017 [1,1,0,0,0,0|1,0,0]=3 186 B5R0.5 CC(C)[13C](=O)[O-] D99296 [1,1,0,0,0,0|0,0,0]=2 187 B5R0.5 CC(C)[C@H](C)Br AT23713 [1,1,0,0,0,0|0,0,1]=3 188 B5R0.5 CC(C)[C@H](C)N A12293 [1,1,0,0,0,0|0,0,1]=3 189 B5R0.5 CC(C)[S@](=O)[O-] C11403 [1,1,0,0,0,0|1,0,0]=3 190 B5R0.5 CC(N)C(C)N AT12970 [1,1,0,0,0,0|1,0,1]=4 191 B5R0.5 C[C@H](Cl)C(=O)Cl AT22451 [1,1,0,0,0,0|1,0,0]=3 192 B5R0.5 C[C@H](F)C(=O)O 36890 [1,1,0,0,0,0|1,0,0]=3 193 B5R0.5 C[C@H](N)C(N)=O FD21067 [1,1,0,0,0,0|1,0,0]=3 194 B5R0.5 C[C@H](O)C(=N)N F21307 [1,1,0,0,0,0|2,0,0]=4 195 B5R0.5 C[C@H](O)[C@@H](C)N N16999 [1,1,0,0,0,0|1,0,1]=4 196 B5R0.5 C[C@H]([15NH2])C(=O)O 41416 [1,1,0,0,0,0|1,0,0]=3 197 B5R0.5 [2H]C(=O)N(C)C D99052 [1,1,0,0,0,0|1,0,0]=3 198 B5R0.5 [2H]N(C)C(C)=O D99692 [1,1,0,0,0,0|2,0,0]=4 199 B5R0.2 C#CCCOC AC9661 [1,1,0,0,0,0|1,0,1]=4 200 B5R0.2 C#CCNCC AT19974 [1,1,0,0,0,0|1,0,1]=4 201 B5R0.2 C=CCCC#N C16042 [1,1,0,0,0,0|1,0,1]=4 202 B5R0.2 C=CCCON S12259 [1,1,0,0,0,0|2,0,0]=4 203 B5R0.2 CCCC#CI T71796 [1,1,0,0,0,0|1,0,1]=4 204 B5R0.2 CCCCNN AC6660 [1,1,0,0,0,0|1,0,1]=4 205 B5R0.2 CCCCNO AT14838 [1,1,0,0,0,0|0,0,2]=4 206 B5R0.2 CCCNOC AT24927 [1,1,0,0,0,0|1,0,1]=4 207 B5R0.2 CNCCSC D87904 [1,1,0,0,0,0|2,0,0]=4 208 B5R0.2 COCCNN AC7088 [1,1,0,0,0,0|2,0,0]=4 209 B5R0.2 C\C=C\CCN AT22492 [1,1,0,0,0,0|1,0,1]=4 210 B5R0.2 N#CCCCN N13271 [1,1,0,0,0,0|1,0,1]=4 211 B5R0.2 NCCCNN W10659 [1,1,0,0,0,0|2,0,0]=4 212 B5R0.2 NCCCNO AT14843 [1,1,0,0,0,0|1,0,1]=4 213 B5R0.2 NNCCCO W10664 [1,1,0,0,0,0|2,0,0]=4 214 B5R0.2 NOCCCO P16653 [1,1,0,0,0,0|2,0,0]=4 215 B5R0.2 [2H]OCCCC D98922 [1,1,0,0,0,0|0,0,2]=4 216 B7R0.2 C=C(C)C[C@@H](C)CC T70395 [0,2,0,0,0,0|1,0,0]=3 217 B7R0.2 C=CC(=O)C=C(C)C F12626 [0,2,0,0,0,0|0,0,2]=4 218 B7R0.2 CC(=O)N[C@@H](C)CO C91213 [0,2,0,0,0,0|1,0,0]=3 219 B7R0.2 CC(C)CC(=O)CN F50535 [0,2,0,0,0,0|0,0,0]=2 220 B7R0.2 CC(C)C[C@H](N)C#N AC6684 [0,2,0,0,0,0|1,0,1]=4 221 B7R0.2 CC(C)C[C@H](N)C#N AC7744 [0,2,0,0,0,0|1,0,1]=4 222 B7R0.2 CC\C(C)=C/C(=O)O 64163 [0,2,0,0,0,0|0,0,2]=4 223 B7R0.2 CN(C)\C=C(/Br)C=O AT21684 [0,2,0,0,0,0|1,0,1]=4 224 B7R0.2 CN[C@@H](C)CC(F)F AT22542 [0,2,0,0,0,0|1,0,1]=4 225 B7R0.2 COC(=O)CN(C)C F21349 [0,2,0,0,0,0|1,0,0]=3 226 B7R0.2 COC(=O)C[C@H](C)N N13255 [0,2,0,0,0,0|1,0,0]=3 227 B7R0.2 C[C@@H](CN)CN(C)C F12739 [0,2,0,0,0,0|2,0,0]=4 228 B7R0.2 C[C@H](CCl)CC(=O)Cl AC1923 [0,2,0,0,0,0|0,0,0]=2 229 B7R0.2 C\C(C=O)=C\N(C)C F13117 [0,2,0,0,0,0|1,0,1]=4 230 B7R0.2 N[C@H](CO)CC(=O)O FD10277 [0,2,0,0,0,0|1,0,0]=3 231 B7R0.2 N[C@H](CO)CC(=O)O FD10309 [0,2,0,0,0,0|1,0,0]=3 232 B7R0.3 C\C=C\C[C@@H](C)CC T72110 [0,2,0,0,0,0|1,0,0]=3 233 B7R0.5 CC(=O)[C@@H](C)CCBr AC2947 [0,2,0,0,0,0|1,0,1]=4 234 B7R0.5 CC(C)[C@@H](N)CCO F53378 [0,2,0,0,0,0|0,0,2]=4 235 B7R0.5 CC(C)[C@@H](N)CCO F53539 [0,2,0,0,0,0|0,0,2]=4 236 B7R0.5 CC(C)[C@@H](N)CCO F53816 [0,2,0,0,0,0|0,0,2]=4 237 B7R0.5 CC(C)[C@@H](O)CON AT14521 [0,2,0,0,0,0|0,0,2]=4 238 B7R0.5 COC[C@H](N)C(C)C 71787 [0,2,0,0,0,0|0,0,2]=4 239 B7R0.7 CCS[C@@H](C)CC=O D86335 [0,2,0,0,0,0|0,0,0]=2 240 B7R0.10 CCC(C)C(N)CO D75056 [0,2,0,0,0,0|0,0,2]=4 241 B7R0.10 COC(=O)[C@@H](C)C=O AC6281 [0,2,0,0,0,0|1,0,1]=4 242 B7R0.10 COC(=O)[C@@H](Cl)C=O 89839 [0,2,0,0,0,0|1,0,1]=4 243 B7R0.10 O=C[C@@H](O)[C@@H](O)CO T72661 [0,2,0,0,0,0|1,0,0]=3 244 B7R0.11 C=CC(C)(C)CCC T70796 [0,2,0,0,0,0|1,0,1]=4 245 B7R0.11 C=CCC(C)(C)CN 68263 [0,2,0,0,0,0|1,0,0]=3 246 B7R0.11 C=CCC(C)(C)CO 68262 [0,2,0,0,0,0|1,0,0]=3 247 B7R0.11 CC(C)(C#N)CCO AT22036 [0,2,0,0,0,0|0,0,2]=4 248 B7R0.11 CC(C)(CCl)CC#N H11136 [0,2,0,0,0,0|1,0,1]=4 249 B7R0.11 CC(C)(CCl)CCCl F11287 [0,2,0,0,0,0|1,0,1]=4 250 B7R0.11 CC(C)(CN)CCO AT20760 [0,2,0,0,0,0|0,0,2]=4 251 B7R0.11 CC(C)(CO)CC#N H11137 [0,2,0,0,0,0|1,0,1]=4 252 B7R0.11 CCCC(C)(C)CC T71064 [0,2,0,0,0,0|1,0,1]=4 253 B7R0.11 COCC(C)(C)C=O D84794 [0,2,0,0,0,0|2,0,0]=4 254 B7R0.12 C#CCC(OC)OC 51903 [0,2,0,0,0,0|1,0,1]=4 255 B7R0.9 C=C(Br)C[Si](C)(C)C T71355 [0,2,0,0,0,0|1,1,0]=4 256 B7R0.9 C=C(C)CC(C)(C)C F21333 [0,2,0,0,0,0|1,0,0]=3 257 B7R0.9 CC(=O)CC(C)(C)N F18062 [0,2,0,0,0,0|0,0,0]=2 258 B7R0.9 CC(C)NS(N)(=O)=O AT20303 [0,2,0,0,0,0|2,0,0]=4 259 B7R0.9 C[C@H](N)CS(C)(=O)=O AT10786 [0,2,0,0,0,0|2,0,0]=4 260 B7R0.9 C[N+](C)(C)CC(=O)Cl S12388 [0,2,0,0,0,0|1,0,0]=3 261 B7R0.9 NC(=O)CC(F)(F)F C15826 [0,2,0,0,0,0|2,0,0]=4 262 B7R0.9 [2H]C([2H])(C)CC(=O)O D99060 [0,2,0,0,0,0|1,0,0]=3 263 B7R0.9 [2H]C([2H])(O)CC(C)C D99501 [0,2,0,0,0,0|0,0,2]=4 264 B7R0.9 [2H]C([2H])([2H])CC(=O)O D98684 [0,2,0,0,0,0|2,0,0]=4 265 B7R0.16 C=C(C)[C@H](N)C(=O)O N10436 [0,2,0,0,0,0|0,0,2]=4 266 B7R0.16 CC(=O)C(=O)[C@H](C)Br A11673 [0,2,0,0,0,0|1,0,1]=4 267 B7R0.16 CC(C)=C(Cl)C(=O)O A50965 [0,2,0,0,0,0|0,0,2]=4 268 B7R0.16 CC(C)C(C)C(C)C T72628 [0,2,0,0,0,0|1,0,1]=4 269 B7R0.16 CC(C)[C@H](F)C(=O)O AT16244 [0,2,0,0,0,0|0,0,0]=2 270 B7R0.13 CC(C)[C@@](C)(N)CO D75113 [0,2,0,0,0,0|0,0,2]=4 271 B7R0.14 CC(C)(C)[C@@H](N)CF 97895 [0,2,0,0,0,0|1,0,1]=4 272 B7R0.14 CC(C)(C)[C@@H](N)CF 97896 [0,2,0,0,0,0|1,0,1]=4 273 B7R0.14 CC(C)(C)[C@@H](N)CO AT21573 [0,2,0,0,0,0|0,0,2]=4 274 B7R0.14 CC(C)(C)[C@@H](N)CO AT21575 [0,2,0,0,0,0|0,0,2]=4 275 B7R0.14 CC(C)(C)[C@@H](O)CN 70290 [0,2,0,0,0,0|1,0,1]=4 276 B7R0.14 CC(C)(C)[C@H](Br)C=O F31119 [0,2,0,0,0,0|0,0,0]=2 277 B7R0.14 CC(C)(O)[C@@H](F)CN AC4900 [0,2,0,0,0,0|1,0,1]=4 278 B7R0.14 CC(C)(O)[C@@H](N)CF C92624 [0,2,0,0,0,0|1,0,1]=4 279 B7R0.14 CC(C)(O)[C@@H](N)CF C92628 [0,2,0,0,0,0|1,0,1]=4 280 B7R0.14 CC[C@H](C)C(C)(C)C T72627 [0,2,0,0,0,0|1,0,1]=4 281 B7R0.14 C\C=C(/C)C(C)(C)C D92448 [0,2,0,0,0,0|1,0,1]=4 282 B7R0.4 CC(C)CSCCN AT25570 [0,2,0,0,0,0|1,0,1]=4 283 B7R0.4 CC(C)OCCON AT14483 [0,2,0,0,0,0|0,0,2]=4 284 B7R0.6 CC(=O)NN=C(C)C C12737 [0,2,0,0,0,0|1,0,1]=4 285 B7R0.6 CC(=S)NCC(=O)O D92690 [0,2,0,0,0,0|1,0,1]=4 286 B7R0.6 CC(C)CC[C@H](C)N C11213 [0,2,0,0,0,0|1,0,1]=4 287 B7R0.6 CC(C)OC[C@H](C)O T72421 [0,2,0,0,0,0|0,0,2]=4 288 B7R0.6 CC(C)\C=C\[N+](=O)[O-] 72146 [0,2,0,0,0,0|0,0,1]=3 289 B7R0.6 CN(C)\C=C\[N+](=O)[O-] 29758 [0,2,0,0,0,0|1,0,1]=4 290 B7R0.6 C[S+](C)CCC(=O)[O-] F16477 [0,2,0,0,0,0|1,0,0]=3 291 B7R0.8 CC(C)(C)NCCN AT13989 [0,2,0,0,0,0|1,0,1]=4 292 B7R0.8 CC(C)(C)OCCBr AT13987 [0,2,0,0,0,0|1,0,1]=4 293 B7R0.8 CC(C)(C)OCCI AT13988 [0,2,0,0,0,0|1,0,1]=4 294 B7R0.8 CC(C)(C)OCCS AT13759 [0,2,0,0,0,0|0,1,1]=4 295 B7R0.8 CC(C)(C)ON=S=O AT22862 [0,2,0,0,0,0|2,0,0]=4 296 B7R0.8 CC(C)(C)SCCBr AT13957 [0,2,0,0,0,0|1,0,1]=4 297 B7R0.8 CC(C)(C)SCCI AT13958 [0,2,0,0,0,0|1,0,1]=4 298 B7R0.8 CC(C)(C)SCCO AT13948 [0,2,0,0,0,0|0,0,2]=4 299 B7R0.8 CC(C)(C)SCCS AT13955 [0,2,0,0,0,0|0,1,1]=4 300 B7R0.8 CCCNC(C)(C)C AT13992 [0,2,0,0,0,0|1,0,1]=4 301 B7R0.8 CC\C=C/C(C)(C)C T71234 [0,2,0,0,0,0|1,0,1]=4 302 B7R0.8 COCCC(C)(C)N D75145 [0,2,0,0,0,0|0,0,2]=4 303 B7R0.8 CONCC(C)(C)C AT24905 [0,2,0,0,0,0|1,0,1]=4 304 B5R1.2 C[C@H]1CCN1 71554 [1,0,0,1,0,0|1,0,1]=4 305 B5R1.2 FC1CNC1 31039 [1,0,0,1,0,0|2,0,0]=4 306 B5R1.2 IC1CNC1 P11673 [1,0,0,1,0,0|2,0,0]=4 307 B5R1.2 NC1CNC1 AC2715 [1,0,0,1,0,0|2,0,0]=4 308 B5R1.3 C=CC1CC1 59738 [1,0,0,1,0,0|0,0,1]=3 309 B5R1.3 IC[C@H]1CO1 CS1242 [1,0,0,1,0,0|2,0,0]=4 310 B5R1.3 NNC1CC1 P19257 [1,0,0,1,0,0|2,0,0]=4 311 B5R1.3 SCC1CC1 AT12991 [1,0,0,1,0,0|0,1,0]=3 312 B5R1.4 C[C@H]1C[C@@H]1N 73029 [1,0,0,1,0,0|1,0,0]=3 313 B5R1.4 N[C@@H]1C[C@@H]1F CS2913 [1,0,0,1,0,0|2,0,0]=4 314 B5R1.1 C1=NCCO1 F18129 [1,0,0,1,0,0|1,0,1]=4 315 B5R1.1 C1=NNCC1 F12428 [1,0,0,1,0,0|2,0,0]=4 316 B5R1.1 C1CNOC1 F14141 [1,0,0,1,0,0|1,0,1]=4 317 B7R1.1 CCC1CCCC1 T71889 [0,1,0,1,0,0|1,0,1]=4 318 B7R1.1 CN[C@H]1CCNC1 C14692 [0,1,0,1,0,0|1,0,1]=4 319 B7R1.1 CN[C@H]1CCOC1 P13110 [0,1,0,1,0,0|0,0,2]=4 320 B7R1.1 CN[C@H]1CCOC1 P13111 [0,1,0,1,0,0|0,0,2]=4 321 B7R1.1 CN[C@H]1CCSC1 D72867 [0,1,0,1,0,0|0,1,1]=4 322 B7R1.1 ClC[C@H]1CCOC1 N12624 [0,1,0,1,0,0|0,0,2]=4 323 B7R1.1 NC[C@H]1CCOC1 68889 [0,1,0,1,0,0|0,0,2]=4 324 B7R1.2 CC1=N[C@@H](C)CS1 C92282 [0,1,0,1,0,0|1,1,0]=4 325 B7R1.2 CC1CC(O)CN1 AT24888 [0,1,0,1,0,0|0,0,2]=4 326 B7R1.2 CC1CNC(C)C1 83923 [0,1,0,1,0,0|1,0,1]=4 327 B7R1.2 CN1CCC(=O)C1 64219 [0,1,0,1,0,0|1,0,0]=3 328 B7R1.2 C[C@@H]1CNC(=O)C1 P15842 [0,1,0,1,0,0|0,0,0]=2 329 B7R1.2 C[C@@H]1COC(=O)C1 AT23255 [0,1,0,1,0,0|0,0,0]=2 330 B7R1.2 C[C@@H]1C[C@H](F)CN1 73102 [0,1,0,1,0,0|1,0,1]=4 331 B7R1.2 C[C@H]1CC[C@@H](C)C1 T70658 [0,1,0,1,0,0|1,0,1]=4 332 B7R1.2 C[C@H]1CN=C(N)N1 AT25109 [0,1,0,1,0,0|2,0,0]=4 333 B7R1.2 C[C@H]1CNC(=O)O1 C13778 [0,1,0,1,0,0|1,0,0]=3 334 B7R1.2 C[C@H]1COC(=O)N1 C77658 [0,1,0,1,0,0|1,0,0]=3 335 B7R1.2 C[C@H]1NCC(=O)N1 F31285 [0,1,0,1,0,0|1,0,0]=3 336 B7R1.2 C[C@H]1NCC(=O)N1 F31286 [0,1,0,1,0,0|1,0,0]=3 337 B7R1.2 N[C@H]1CCC(=O)C1 C14417 [0,1,0,1,0,0|1,0,0]=3 338 B7R1.2 O=C1C=C[C@@H](O)C1 86326 [0,1,0,1,0,0|1,0,1]=4 339 B7R1.2 O=C1CC[C@H](F)C1 P11910 [0,1,0,1,0,0|1,0,0]=3 340 B7R1.2 O=C1CN[C@@H](S)S1 T72832 [0,1,0,1,0,0|2,0,0]=4 341 B7R1.2 O=C1C[C@H](S)CN1 39278 [0,1,0,1,0,0|1,0,0]=3 342 B7R1.3 C[C@H]1CCCCN1 N14212 [0,1,0,1,0,0|1,0,1]=4 343 B7R1.3 C[C@H]1CCCNC1 F14484 [0,1,0,1,0,0|1,0,1]=4 344 B7R1.3 C[C@H]1CNCCS1 AT10751 [0,1,0,1,0,0|1,0,1]=4 345 B7R1.3 C[C@H]1CNCCS1 AT25278 [0,1,0,1,0,0|1,0,1]=4 346 B7R1.3 C[C@H]1CSCCN1 AT10756 [0,1,0,1,0,0|0,1,1]=4 347 B7R1.3 C[C@H]1CSCCN1 AT10759 [0,1,0,1,0,0|0,1,1]=4 348 B7R1.3 N[C@@H]1CC=CCC1 AB8978 [0,1,0,1,0,0|2,0,0]=4 349 B7R1.4 CC1CNCC1O 72148 [0,1,0,1,0,0|1,0,1]=4 350 B7R1.4 CC1CNCC1O AT22587 [0,1,0,1,0,0|1,0,1]=4 351 B7R1.4 C[C@@H]1CCC[C@@H]1N 97379 [0,1,0,1,0,0|1,0,1]=4 352 B7R1.4 C[C@@H]1CNC[C@@H]1N AT23641 [0,1,0,1,0,0|1,0,1]=4 353 B7R1.4 C[C@@H]1CNC[C@@H]1N F13020 [0,1,0,1,0,0|1,0,1]=4 354 B7R1.4 C[C@@H]1CNC[C@@H]1N F13021 [0,1,0,1,0,0|1,0,1]=4 355 B7R1.5 C=CC[C@H]1C[C@@H]1O F50023 [0,1,0,1,0,0|1,0,0]=3 356 B7R1.6 ICCC1COC1 AC4775 [0,1,0,1,0,0|1,0,1]=4 357 B7R1.6 N#CCC1CNC1 P11732 [0,1,0,1,0,0|1,0,1]=4 358 B7R1.6 NNCC1CCC1 D87549 [0,1,0,1,0,0|2,0,0]=4 359 B7R1.6 OCC[C@H]1CCN1 D76473 [0,1,0,1,0,0|0,0,2]=4 360 B7R1.6 OCC[C@H]1CCN1 F50335 [0,1,0,1,0,0|0,0,2]=4 361 B7R1.9 NC[C@@H]1C[C@@H]1CO AT20747 [0,1,0,1,0,0|0,0,2]=4 362 B7R1.9 OC[C@H]1C[C@@H]1CO AT12391 [0,1,0,1,0,0|0,0,2]=4 363 B7R1.10 C=C1CC(C=O)C1 55091 [0,1,0,1,0,0|0,0,2]=4 364 B7R1.10 C=C[C@@H]1CC(=O)N1 AT19037 [0,1,0,1,0,0|1,0,1]=4 365 B7R1.10 CCC1CC(=O)C1 P12513 [0,1,0,1,0,0|0,0,0]=2 366 B7R1.10 CN1CC(CN)C1 AT13378 [0,1,0,1,0,0|2,0,0]=4 367 B7R1.10 CNC1CC(O)C1 AT20141 [0,1,0,1,0,0|0,0,2]=4 368 B7R1.10 COC1CC(N)C1 P12017 [0,1,0,1,0,0|1,0,1]=4 369 B7R1.10 CSC1CC(N)C1 AT20164 [0,1,0,1,0,0|1,0,1]=4 370 B7R1.10 NCC1CC(=O)C1 A12025 [0,1,0,1,0,0|0,0,0]=2 371 B7R1.10 NCC1CC(O)C1 P11686 [0,1,0,1,0,0|0,0,2]=4 372 B7R1.10 NC[C@H]1C[C@@H](O)C1 P11930 [0,1,0,1,0,0|0,0,2]=4 373 B7R1.10 NC[C@H]1C[C@H](O)C1 P12114 [0,1,0,1,0,0|0,0,2]=4 374 B7R1.10 N[C@H]1C[C@H](CO)C1 P12115 [0,1,0,1,0,0|1,0,1]=4 375 B7R1.21 CCCC1(O)CC1 AT11368 [0,1,0,1,0,0|1,0,1]=4 376 B7R1.21 NCCC1(N)CC1 50075 [0,1,0,1,0,0|1,0,1]=4 377 B7R1.21 OCCC1(O)CC1 33693 [0,1,0,1,0,0|0,0,2]=4 378 B7R1.22 C#C[C@@H](N)C1CC1 AC1318 [0,1,0,1,0,0|1,0,1]=4 379 B7R1.22 NC[C@H](N)C1CC1 I11913 [0,1,0,1,0,0|1,0,1]=4 380 B7R1.22 NC[C@H](N)C1CC1 N10759 [0,1,0,1,0,0|1,0,1]=4 381 B7R1.22 NC[C@H](O)C1CC1 V10284 [0,1,0,1,0,0|1,0,1]=4 382 B7R1.22 N[C@@H](CO)C1CC1 AT25644 [0,1,0,1,0,0|0,0,2]=4 383 B7R1.22 N[C@@H](CO)C1CC1 N11216 [0,1,0,1,0,0|0,0,2]=4 384 B7R1.25 CC1(CO)CSC1 D75149 [0,1,0,1,0,0|2,0,0]=4 385 B7R1.25 CC1(CS)COC1 CS1170 [0,1,0,1,0,0|2,0,0]=4 386 B7R1.25 CNC1(C)COC1 39043 [0,1,0,1,0,0|2,0,0]=4 387 B7R1.25 C[C@]1(CN)CCO1 D97140 [0,1,0,1,0,0|0,0,2]=4 388 B7R1.12 NC(=O)[C@@H]1C[C@@H]1F CS3444 [0,1,0,1,0,0|1,0,0]=3 389 B7R1.12 NC(=O)[C@H]1C[C@@H]1F CS3447 [0,1,0,1,0,0|1,0,0]=3 390 B7R1.16 O=S1(=O)CC(Cl)C1 20267 [0,1,0,1,0,0|2,0,0]=4 391 B7R1.20 CC(=O)CC1CC1 N12620 [0,1,0,1,0,0|0,0,0]=2 392 B7R1.20 CC(C)NC1CC1 AT12484 [0,1,0,1,0,0|1,0,1]=4 393 B7R1.20 N=C(N)NC1CC1 W18732 [0,1,0,1,0,0|2,0,0]=4 394 B7R1.20 NC(N)=NC1CC1 D86252 [0,1,0,1,0,0|2,0,0]=4 395 B7R1.19 CC(C)C1(N)CC1 AT12485 [0,1,0,1,0,0|1,0,1]=4 396 B7R1.23 CC1(C)C[C@@H]1CN 69322 [0,1,0,1,0,0|1,0,1]=4 397 B7R1.23 CC1(C)C[C@@H]1CN AT12868 [0,1,0,1,0,0|1,0,1]=4 398 B7R1.7 NCCOC1CC1 AT11523 [0,1,0,1,0,0|1,0,1]=4 399 B7R1.7 OCCNC1CC1 AT25786 [0,1,0,1,0,0|0,0,2]=4 400 B7R1.14 CC1(C)NCCO1 A51220 [0,1,0,1,0,0|0,0,2]=4 401 B7R1.14 CC1(N)CCCC1 F50575 [0,1,0,1,0,0|1,0,1]=4 402 B7R1.14 C[C@]1(N)CCNC1 97388 [0,1,0,1,0,0|1,0,1]=4 403 B7R1.14 C[C@]1(N)CCOC1 AT12753 [0,1,0,1,0,0|0,0,2]=4 404 B7R1.14 C[C@]1(O)CNOC1 A50949 [0,1,0,1,0,0|1,0,1]=4 405 B7R1.14 C[C@]1(O)CNOC1 AT14854 [0,1,0,1,0,0|1,0,1]=4 406 B7R1.26 CC(C)(N)C1CC1 78524 [0,1,0,1,0,0|1,0,1]=4 407 B7R2.13 C1CC2CC2N1 P10693 [0,0,0,2,0,0|1,0,1]=4