0 B5R0.5 CC(=O)[C@H](C)N 91521 [0,0,0,0,0,0|1,0,0]=1 1 B5R0.5 CC(C)[C@H](C)N AC5874 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.5 C[C@H](N)C(F)F AT11795 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.5 C[C@H](N)C(F)F AT11796 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.5 C[C@H](N)C(F)F AT11797 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.5 C[C@H](O)[C@@H](C)N E72739 [0,0,0,0,0,0|1,0,1]=2 6 B5R0.5 N=C(N)C(F)F AT24498 [0,0,0,0,0,0|4,0,0]=4 7 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [0,0,0,0,0,0|2,0,0]=2 8 B4R0.1 C#C[C@H](C)N D86216 [1,0,0,0,0,0|1,0,2]=4 9 B4R0.1 CN(N)C=O D74578 [1,0,0,0,0,0|2,0,0]=3 10 B4R0.1 C[C@H](N)C#N 96734 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 NC(=S)CO D75093 [1,0,0,0,0,0|1,1,0]=3 12 B4R0.1 O=S([O-])CF AT25043 [1,0,0,0,0,0|3,0,0]=4 13 B4R0.1 [2H][C@@H](C)CO D98056 [1,0,0,0,0,0|1,0,1]=3 14 B6R0.3 C#C[C@@H](N)C(=O)O F30985 [0,1,0,0,0,0|2,0,1]=4 15 B6R0.3 C#C[C@@H](N)C(=O)O F30986 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.3 C#C[C@@H](N)C(=O)O F30987 [0,1,0,0,0,0|2,0,1]=4 17 B6R0.3 C#C[C@@H](O)C(=O)O T72410 [0,1,0,0,0,0|1,0,1]=3 18 B6R0.3 C=C[C@@H](C)[C@H](C)O E71487 [0,1,0,0,0,0|1,0,1]=3 19 B6R0.3 C=C[C@@H](C)[C@H](C)O E71488 [0,1,0,0,0,0|1,0,1]=3 20 B6R0.3 CC(C)[C@@H](F)CO AT16234 [0,1,0,0,0,0|2,0,1]=4 21 B6R0.3 CC(C)[C@@H](N)CF AC4773 [0,1,0,0,0,0|2,0,1]=4 22 B6R0.3 CC(C)[C@@H](N)CF AC5313 [0,1,0,0,0,0|2,0,1]=4 23 B6R0.3 CC(C)[C@@H](N)CF AC7091 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.3 CC(C)[C@@H](N)CO AT21568 [0,1,0,0,0,0|2,0,1]=4 25 B6R0.3 COC(=O)[C@H](C)Br AT21844 [0,1,0,0,0,0|1,0,0]=2 26 B6R0.3 C[C@H](O)C(=N)NO AT25257 [0,1,0,0,0,0|1,0,1]=3 27 B6R0.3 NC[C@H](F)C(=O)O 94834 [0,1,0,0,0,0|2,0,0]=3 28 B6R0.3 NC[C@H](F)C(=O)O 94835 [0,1,0,0,0,0|2,0,0]=3 29 B6R0.3 N[C@@H](CF)C(=O)O AT23058 [0,1,0,0,0,0|2,0,0]=3 30 B6R0.3 N[C@@H](CF)C(=O)O AT23059 [0,1,0,0,0,0|2,0,0]=3 31 B6R0.3 N[C@@H](CF)C(=O)O FD21128 [0,1,0,0,0,0|2,0,0]=3 32 B6R0.3 OC[C@H](O)C(F)F AT21961 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.7 C[C@H](Cl)C(C)(C)O D86388 [0,1,0,0,0,0|1,0,1]=3 34 B6R0.7 C[C@H](N)C(C)(F)F AT12480 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.7 O=C(O)C(F)(F)F 98164 [0,1,0,0,0,0|3,0,0]=4 36 B6R0.7 O=C(O)C(F)(F)F AT22547 [0,1,0,0,0,0|3,0,0]=4 37 B6R0.7 [2H][C@@](C)(N)C(=O)O D98482 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.7 [2H][C@@](C)(N)C(=O)O D99309 [0,1,0,0,0,0|2,0,0]=3 39 B6R0.7 [2H][C@@](C)(O)C(=O)[O-] D99583 [0,1,0,0,0,0|1,0,0]=2 40 B6R1.4 CC1CCC1N AT10478 [0,0,0,1,0,0|2,0,1]=4 41 B6R1.4 CC1CCC1O AC8042 [0,0,0,1,0,0|1,0,1]=3 42 B6R1.4 CC1CNC1C E72893 [0,0,0,1,0,0|2,0,1]=4 43 B6R1.4 C[C@@H]1NC[C@@H]1F AT24718 [0,0,0,1,0,0|2,0,1]=4 44 B6R1.4 C[C@@H]1NC[C@@H]1F AT24722 [0,0,0,1,0,0|2,0,1]=4 45 B6R1.4 C[C@H]1NC[C@@H]1F AT24723 [0,0,0,1,0,0|2,0,1]=4 46 B6R1.4 C[C@H]1NC[C@@H]1F D79132 [0,0,0,1,0,0|2,0,1]=4 47 B6R1.4 NN1CCC1=O 33382 [0,0,0,1,0,0|2,0,0]=3 48 B6R1.4 N[C@@H]1CC[C@@H]1O P20950 [0,0,0,1,0,0|1,0,1]=3 49 B6R1.4 N[C@@H]1CC[C@@H]1O P20953 [0,0,0,1,0,0|1,0,1]=3 50 B6R1.4 N[C@H]1CCC1=O AT24523 [0,0,0,1,0,0|1,0,0]=2 51 B6R1.4 N[C@H]1CNC1=O P16451 [0,0,0,1,0,0|2,0,0]=3 52 B6R1.4 N[C@H]1CNC1=O P18336 [0,0,0,1,0,0|2,0,0]=3 53 B6R1.4 O=C1CC[C@@H]1O 94997 [0,0,0,1,0,0|0,0,0]=1 54 B6R1.4 O=C1NC[C@@H]1O D77141 [0,0,0,1,0,0|1,0,0]=2 55 B6R1.9 CC1(C)C[C@@H]1O P19509 [0,0,0,1,0,0|1,0,1]=3 56 B6R1.9 O[C@H]1CC1(F)F F17971 [0,0,0,1,0,0|2,0,1]=4 57 B6R1.11 CC(C)[C@@H]1CO1 AT11291 [0,0,0,1,0,0|1,0,1]=3 58 B6R1.11 CC(C)[C@@H]1CO1 AT11292 [0,0,0,1,0,0|1,0,1]=3 59 B6R1.11 O=[N+]([O-])C1CC1 AT19034 [0,0,0,1,0,0|3,0,0]=4 60 B6R0.2 CC(N)CC(C)O AT23544 [0,0,0,0,0,1|1,0,1]=3 61 B6R0.2 C[C@H](N)CN(C)C AT11416 [0,0,0,0,0,1|3,0,0]=4 62 B3R0.1 [2H]CCO D98012 [2,0,0,0,0,0|1,0,1]=4 63 B3R0.2 C[13C](=O)[O-] 41466 [2,0,0,0,0,0|0,0,1]=3 64 B3R0.2 O=[13C]([O-])[O-] 41464 [2,0,0,0,0,0|1,0,1]=4 65 B3R0.2 [13CH3]C(=O)[O-] 41465 [2,0,0,0,0,0|0,0,1]=3 66 B3R0.2 [13CH3][13C](=O)O 41419 [2,0,0,0,0,0|0,0,0]=2 67 B3R0.2 [13CH3][13C](=O)[O-] 41460 [2,0,0,0,0,0|0,0,1]=3 68 B5R0.1 C=C(C)C#CC AT18764 [1,1,0,0,0,0|1,0,1]=4 69 B5R0.1 CCSC(=S)[S-] 78627 [1,1,0,0,0,0|1,1,0]=4 70 B5R0.1 CNC[C@H](C)O C77457 [1,1,0,0,0,0|0,0,1]=3 71 B5R0.1 COCC(=N)N D87837 [1,1,0,0,0,0|2,0,0]=4 72 B5R0.1 C[C@H](F)CCN D76461 [1,1,0,0,0,0|1,0,1]=4 73 B5R0.1 C[C@H](N)CCF AT11794 [1,1,0,0,0,0|1,0,1]=4 74 B5R0.1 C[C@H](O)CCN D77178 [1,1,0,0,0,0|0,0,1]=3 75 B5R0.1 C[S@](=O)CCN AT24515 [1,1,0,0,0,0|1,0,0]=3 76 B5R0.3 C#C[C@@H](O)CN F30338 [1,1,0,0,0,0|0,0,2]=4 77 B5R0.3 CC[C@H](F)CN D76437 [1,1,0,0,0,0|1,0,1]=4 78 B5R0.3 CC[C@H](N)CF AC5314 [1,1,0,0,0,0|1,0,1]=4 79 B5R0.3 CC[C@H](O)CN D72871 [1,1,0,0,0,0|0,0,1]=3 80 B5R0.3 C[C@@H](CN)CO 70250 [1,1,0,0,0,0|1,0,1]=4 81 B5R0.3 NC[C@H](F)CO AT21905 [1,1,0,0,0,0|1,0,1]=4 82 B5R0.3 NC[C@H](N)CO D75091 [1,1,0,0,0,0|1,0,1]=4 83 B5R0.3 NC[C@H](N)CO D75092 [1,1,0,0,0,0|1,0,1]=4 84 B5R0.3 N[C@@H](CO)CF D75094 [1,1,0,0,0,0|1,0,1]=4 85 B5R0.3 O=C(CO)CBr AC6051 [1,1,0,0,0,0|0,0,0]=2 86 B5R0.3 OC[C@H](O)CF AT22386 [1,1,0,0,0,0|0,0,2]=4 87 B5R0.4 CS(=O)(=O)CBr AT13120 [1,1,0,0,0,0|2,0,0]=4 88 B7R0.2 CN[C@@H](C)CC(=O)O D72538 [0,1,0,0,0,1|2,0,0]=4 89 B7R0.2 NC[C@@H](F)CC(=O)O AT24734 [0,1,0,0,0,1|2,0,0]=4 90 B7R0.2 N[C@H](CF)CC(=O)O AT24444 [0,1,0,0,0,1|2,0,0]=4 91 B7R0.2 N[C@H](CF)CC(=O)O AT24502 [0,1,0,0,0,1|2,0,0]=4 92 B7R0.2 N[C@H](CF)CC(=O)O AT24503 [0,1,0,0,0,1|2,0,0]=4 93 B7R0.9 CC(F)(F)CC(=O)O H11192 [0,1,0,0,0,1|2,0,0]=4 94 B7R0.9 [2H]C([2H])([2H])NC(C)=O D99095 [0,1,0,0,0,1|2,0,0]=4 95 B7R0.16 C[C@@H](O)[C@H](O)C(=O)O AT23378 [0,1,0,0,0,1|1,0,0]=3 96 B7R0.16 C[C@@H](O)[C@H]([15NH2])C(=O)O 41455 [0,1,0,0,0,1|1,0,0]=3 97 B7R0.16 C[C@H](F)[C@H](N)C(=O)O E73061 [0,1,0,0,0,1|2,0,0]=4 98 B7R0.16 C[C@H](N)[C@@H](C)C(=O)O 75053 [0,1,0,0,0,1|2,0,0]=4 99 B7R0.5 C\C=C\[C@H](C)C(=O)O AC9353 [0,2,0,0,0,0|2,0,0]=4 100 B7R0.5 NCC[C@H](F)C(=O)O AT24736 [0,2,0,0,0,0|2,0,0]=4 101 B7R0.5 NCC[C@H](O)C(=O)O AT18032 [0,2,0,0,0,0|1,0,0]=3 102 B7R0.10 COC(=O)[C@@H](F)CN 94838 [0,2,0,0,0,0|1,0,0]=3 103 B7R0.10 COC(=O)[C@@H](F)CN AT15554 [0,2,0,0,0,0|1,0,0]=3 104 B7R0.10 COC(=O)[C@@H](N)CF AT23056 [0,2,0,0,0,0|1,0,0]=3 105 B7R0.10 CON(C)C(=O)CF 78564 [0,2,0,0,0,0|1,0,0]=3 106 B7R0.13 CC[C@](C)(O)C(=O)O D78566 [0,2,0,0,0,0|1,0,0]=3 107 B7R0.13 COC(C)(C)C(=N)N AT24381 [0,2,0,0,0,0|2,0,0]=4 108 B7R0.13 COC(C)(C)C(=N)N AT24382 [0,2,0,0,0,0|2,0,0]=4 109 B7R0.13 C[C@](N)(CS)C(=O)O 70246 [0,2,0,0,0,0|1,1,0]=4 110 B7R0.13 C[C@](O)(CBr)C(=O)O 90571 [0,2,0,0,0,0|1,0,0]=3 111 B7R0.13 C[C@](O)(CO)C(=O)O A10743 [0,2,0,0,0,0|1,0,0]=3 112 B7R0.14 CC(C)(C)C(=O)ON AT24053 [0,2,0,0,0,0|2,0,0]=4 113 B7R0.14 CC(C)(O)[C@@H](F)CN AT19907 [0,2,0,0,0,0|1,0,1]=4 114 B7R0.14 [2H]C([2H])([2H])C(=O)NC D98402 [0,2,0,0,0,0|2,0,0]=4 115 B7R0.15 CO[C@@H](CN)C(=O)O E72815 [0,2,0,0,0,0|1,0,0]=3 116 B7R0.15 NC[C@@H](CO)C(=O)O C91703 [0,2,0,0,0,0|1,0,0]=3 117 B7R0.15 NC[C@@H](CO)C(=O)O FD10303 [0,2,0,0,0,0|1,0,0]=3 118 B7R0.15 O=C(O)C(CS)CS C13040 [0,2,0,0,0,0|1,1,0]=4 119 B7R0.17 [H+]C(C)(C)C(C)(C)O AC8711 [0,2,0,0,0,0|1,0,1]=4 120 B5R1.2 C[C@H]1CCN1 S11047 [1,0,0,1,0,0|1,0,1]=4 121 B5R1.2 SC1CCC1 AT12396 [1,0,0,1,0,0|0,1,1]=4 122 B5R1.4 CC1CC1Br AT22556 [1,0,0,1,0,0|1,0,1]=4 123 B5R1.4 C[C@@H]1C[C@@H]1N AT26073 [1,0,0,1,0,0|1,0,1]=4 124 B5R1.4 C[C@H]1C[C@@H]1N AT11455 [1,0,0,1,0,0|1,0,1]=4 125 B5R1.4 C[C@H]1C[C@@H]1N AT11456 [1,0,0,1,0,0|1,0,1]=4 126 B5R1.4 NC1CC1O 92033 [1,0,0,1,0,0|1,0,1]=4 127 B5R1.5 CC1(Br)CC1 P15914 [1,0,0,1,0,0|1,0,1]=4 128 B5R1.5 NC1(O)CC1 92035 [1,0,0,1,0,0|1,0,1]=4 129 B7R1.2 C[C@@H]1C[C@H](O)CN1 F13012 [0,0,0,1,0,1|1,0,1]=4 130 B7R1.2 C[C@H]1CC(=O)CN1 AT25616 [0,0,0,1,0,1|1,0,0]=3 131 B7R1.2 C[C@H]1CC(=O)CN1 AT25617 [0,0,0,1,0,1|1,0,0]=3 132 B7R1.2 C[C@H]1CC(=O)CN1 AT25618 [0,0,0,1,0,1|1,0,0]=3 133 B7R1.2 C[C@H]1CC(=O)CN1 C92326 [0,0,0,1,0,1|1,0,0]=3 134 B7R1.2 C[C@H]1CC(=O)CN1 C92327 [0,0,0,1,0,1|1,0,0]=3 135 B7R1.2 C[C@H]1C[C@H](O)CN1 F13847 [0,0,0,1,0,1|1,0,1]=4 136 B7R1.2 N[C@@H]1CNC(=O)C1 D72849 [0,0,0,1,0,1|2,0,0]=4 137 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12316 [0,0,0,1,0,1|2,0,0]=4 138 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12373 [0,0,0,1,0,1|2,0,0]=4 139 B7R1.12 O=C(O)[C@@H]1C[C@@H]1Br E73137 [0,0,0,1,0,1|2,0,0]=4 140 B7R1.12 O=C(O)[C@H]1C[C@@H]1I CS3435 [0,0,0,1,0,1|2,0,0]=4 141 B7R1.16 CC1(O)CC(=O)C1 AT22537 [0,0,0,1,0,1|0,0,0]=2 142 B7R1.16 CC1(O)CC(O)C1 AT22536 [0,0,0,1,0,1|0,0,2]=4 143 B7R1.16 C[C@]1(O)C[C@H](N)C1 P13186 [0,0,0,1,0,1|1,0,1]=4 144 B7R1.20 NC(=O)CC1CC1 D72924 [0,0,0,1,0,1|2,0,0]=4 145 B7R1.20 O=C(Cl)OC1CC1 C77415 [0,0,0,1,0,1|2,0,0]=4 146 B7R1.4 CC1NCCC1O 94946 [0,1,0,1,0,0|1,0,1]=4 147 B7R1.4 CC1NCCC1O AT22499 [0,1,0,1,0,0|1,0,1]=4 148 B7R1.4 C[C@@H]1COC[C@@H]1O 73075 [0,1,0,1,0,0|0,0,2]=4 149 B7R1.4 C[C@@H]1NCCC1=O AT25613 [0,1,0,1,0,0|1,0,0]=3 150 B7R1.4 C[C@@H]1NCC[C@@H]1O AT22514 [0,1,0,1,0,0|1,0,1]=4 151 B7R1.4 C[C@@H]1NCC[C@@H]1O C90248 [0,1,0,1,0,0|1,0,1]=4 152 B7R1.4 C[C@H]1CCNC1=O D72756 [0,1,0,1,0,0|1,0,0]=3 153 B7R1.4 C[C@H]1CNC[C@@H]1O P12669 [0,1,0,1,0,0|1,0,1]=4 154 B7R1.4 C[C@H]1COC[C@@H]1N D72913 [0,1,0,1,0,0|1,0,1]=4 155 B7R1.4 C[C@H]1CONC1=O D73580 [0,1,0,1,0,0|1,0,0]=3 156 B7R1.4 C[C@H]1NCC[C@@H]1O AT23994 [0,1,0,1,0,0|1,0,1]=4 157 B7R1.4 N[C@@H]1CSC[C@@H]1O D72825 [0,1,0,1,0,0|1,0,1]=4 158 B7R1.4 N[C@H]1COC[C@@H]1O AT26726 [0,1,0,1,0,0|1,0,1]=4 159 B7R1.4 N[C@H]1CSC[C@@H]1O D72826 [0,1,0,1,0,0|1,0,1]=4 160 B7R1.4 O=C1CCNC1=O AT24684 [0,1,0,1,0,0|0,0,2]=4 161 B7R1.8 COC1CCC1N AT20027 [0,1,0,1,0,0|1,0,1]=4 162 B7R1.8 CO[C@H]1CC[C@@H]1N AT20051 [0,1,0,1,0,0|1,0,1]=4 163 B7R1.8 CO[C@H]1CC[C@@H]1N AT20055 [0,1,0,1,0,0|1,0,1]=4 164 B7R1.8 CO[C@H]1CC[C@H]1N AT20049 [0,1,0,1,0,0|1,0,1]=4 165 B7R1.8 CO[C@H]1CC[C@H]1N AT20056 [0,1,0,1,0,0|1,0,1]=4 166 B7R1.8 CO[C@H]1CC[C@H]1N AT20057 [0,1,0,1,0,0|1,0,1]=4 167 B7R1.8 NC[C@H]1CC[C@@H]1O AT20432 [0,1,0,1,0,0|1,0,1]=4 168 B7R1.8 OC[C@@H]1CC[C@@H]1O P19439 [0,1,0,1,0,0|0,0,2]=4 169 B7R1.17 CC1(C)CCC1=O P17178 [0,1,0,1,0,0|1,0,0]=3 170 B7R1.17 CC1(C)CNC1=O D72852 [0,1,0,1,0,0|1,0,0]=3 171 B7R1.17 CC1(C)OCC1=O P17179 [0,1,0,1,0,0|0,0,0]=2 172 B7R1.17 C[C@]1(O)CC[C@@H]1N AT11409 [0,1,0,1,0,0|1,0,1]=4 173 B7R1.18 CC(=O)C1CNC1 C14559 [0,1,0,1,0,0|1,0,0]=3 174 B7R1.18 C[C@H](N)C1COC1 79834 [0,1,0,1,0,0|1,0,1]=4 175 B7R1.18 C[C@H](N)C1COC1 79837 [0,1,0,1,0,0|1,0,1]=4 176 B7R1.18 C[C@H](O)C1CNC1 E73194 [0,1,0,1,0,0|1,0,1]=4 177 B7R1.18 NC(=O)[C@@H]1CCN1 AT22807 [0,1,0,1,0,0|2,0,0]=4 178 B7R1.18 O=C(Cl)C1COC1 AT24224 [0,1,0,1,0,0|1,0,0]=3 179 B7R1.19 CC(=O)C1(Br)CC1 52421 [0,1,0,1,0,0|1,0,0]=3 180 B7R1.19 C[C@@]1(C(=O)O)CO1 C90594 [0,1,0,1,0,0|1,0,0]=3 181 B7R1.19 NC(=O)C1(O)CC1 D74326 [0,1,0,1,0,0|1,0,0]=3 182 B7R1.19 O=C(O)C1(I)CC1 E70160 [0,1,0,1,0,0|2,0,0]=4 183 B7R1.22 COC(=O)[C@@H]1CN1 63808 [0,1,0,1,0,0|1,0,0]=3 184 B7R1.22 COC(=O)[C@@H]1CN1 63810 [0,1,0,1,0,0|1,0,0]=3 185 B7R1.22 O=CC(=O)C1CC1 D74797 [0,1,0,1,0,0|1,0,1]=4 186 B7R1.23 CC1(C)O[C@H]1CBr AC8137 [0,1,0,1,0,0|1,0,1]=4 187 B7R1.27 CO[C@@]1(C)C[C@H]1N AT11449 [0,1,0,1,0,0|1,0,1]=4 188 B7R0.6 C[C@H](N)CCC(=O)O D75535 [0,0,0,0,0,2|2,0,0]=4