0 B5R0.1 C=C(C)C#CC AT18764 [0,0,0,0,0,0|0,0,4]=4 1 B5R0.1 CNC[C@H](C)O C77457 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.1 C[C@H](F)CCN D76461 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.1 C[C@H](N)CCF AT11794 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.1 C[C@H](O)CCN D77178 [0,0,0,0,0,0|2,0,2]=4 5 B4R0.1 C#C[C@H](C)N D86216 [1,0,0,0,0,0|1,0,2]=4 6 B4R0.1 CN(N)C=O D74578 [1,0,0,0,0,0|3,0,0]=4 7 B4R0.1 C[C@H](N)C#N 96734 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.1 [2H][C@@H](C)CO D98056 [1,0,0,0,0,0|2,0,1]=4 9 B6R0.1 C=CC[C@H](N)CF AT24441 [0,1,0,0,0,0|1,0,2]=4 10 B6R0.1 C=CC[C@H](O)CN AT10909 [0,1,0,0,0,0|1,0,2]=4 11 B6R0.1 C=CC[C@H](O)CN AT10910 [0,1,0,0,0,0|1,0,2]=4 12 B6R0.1 CCC[C@H](N)CF AC5307 [0,1,0,0,0,0|1,0,2]=4 13 B6R0.1 CCC[C@H](N)CF AC7092 [0,1,0,0,0,0|1,0,2]=4 14 B6R0.1 CNC[C@H](O)CF AT22540 [0,1,0,0,0,0|2,0,1]=4 15 B6R0.1 COC[C@@H](F)CN P20360 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.1 COC[C@@H](N)CO 91278 [0,1,0,0,0,0|2,0,1]=4 17 B6R0.1 COC[C@@H](N)CO D75105 [0,1,0,0,0,0|2,0,1]=4 18 B6R0.1 COC[C@@H](N)CO D75106 [0,1,0,0,0,0|2,0,1]=4 19 B6R0.2 CC(N)CC(C)O AT23544 [0,1,0,0,0,0|1,0,2]=4 20 B6R0.2 C[C@H](N)CN(C)C AT11416 [0,1,0,0,0,0|1,0,2]=4 21 B6R0.3 C=C[C@@H](C)[C@H](C)O E71487 [0,1,0,0,0,0|1,0,2]=4 22 B6R0.3 C=C[C@@H](C)[C@H](C)O E71488 [0,1,0,0,0,0|1,0,2]=4 23 B6R0.3 CC(C)[C@@H](F)CO AT16234 [0,1,0,0,0,0|1,0,2]=4 24 B6R0.3 CC(C)[C@@H](N)CF AC4773 [0,1,0,0,0,0|1,0,2]=4 25 B6R0.3 CC(C)[C@@H](N)CF AC5313 [0,1,0,0,0,0|1,0,2]=4 26 B6R0.3 CC(C)[C@@H](N)CF AC7091 [0,1,0,0,0,0|1,0,2]=4 27 B6R0.3 CC(C)[C@@H](N)CO AT21568 [0,1,0,0,0,0|1,0,2]=4 28 B6R0.3 COC(=O)[C@H](C)Br AT21844 [0,1,0,0,0,0|2,0,0]=3 29 B6R0.3 C[C@H](O)C(=N)NO AT25257 [0,1,0,0,0,0|3,0,0]=4 30 B6R0.4 CC#CC[C@H](C)N AT21841 [0,1,0,0,0,0|1,0,2]=4 31 B6R0.4 NC\C=C/C(=O)O AT20734 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.4 NC\C=C\C(=O)O AT20733 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.5 C#CCC(C)(C)C AT23213 [0,1,0,0,0,0|0,0,3]=4 34 B6R0.5 CC(C)(F)CCN P14068 [0,1,0,0,0,0|1,0,2]=4 35 B6R0.5 CC(C)(F)CCO AT22034 [0,1,0,0,0,0|1,0,2]=4 36 B6R0.5 CC(C)(O)CCCl D86387 [0,1,0,0,0,0|1,0,2]=4 37 B6R0.5 CC(C)(O)CON D75282 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.5 C[N+](C)(C)CC=O C77425 [0,1,0,0,0,0|2,0,1]=4 39 B6R1.2 Br[C@H]1CCNC1 D87521 [0,0,0,1,0,0|2,0,1]=4 40 B6R1.2 CC1=NNCC1 D76466 [0,0,0,1,0,0|2,0,1]=4 41 B6R1.2 CN1CC=CC1 A10777 [0,0,0,1,0,0|1,0,2]=4 42 B6R1.2 O=C1C=COC1 D75288 [0,0,0,1,0,0|2,0,1]=4 43 B6R1.5 C[C@H]1C[C@@H](O)C1 P20283 [0,0,0,1,0,0|1,0,2]=4 44 B6R1.5 O=C1C[C@H](F)N1 D72810 [0,0,0,1,0,0|3,0,0]=4 45 B6R1.5 OC1=C[C@@H](F)C1 F18634 [0,0,0,1,0,0|2,0,0]=3 46 B6R1.8 CC1CC1CN E73335 [0,0,0,1,0,0|1,0,2]=4 47 B6R1.8 COC1CC1N 92032 [0,0,0,1,0,0|2,0,1]=4 48 B6R1.8 CO[C@H]1C[C@@H]1N AT11447 [0,0,0,1,0,0|2,0,1]=4 49 B6R1.8 CO[C@H]1C[C@@H]1N D74325 [0,0,0,1,0,0|2,0,1]=4 50 B6R1.8 C[C@H]1C[C@@H]1C=O AT23548 [0,0,0,1,0,0|1,0,1]=3 51 B6R1.8 C[C@H]1C[C@@H]1CBr 55227 [0,0,0,1,0,0|1,0,2]=4 52 B6R1.8 C[C@H]1C[C@@H]1CBr AT23414 [0,0,0,1,0,0|1,0,2]=4 53 B6R1.8 C[C@H]1C[C@@H]1CBr AT23416 [0,0,0,1,0,0|1,0,2]=4 54 B6R1.8 C[C@H]1C[C@@H]1CN 73150 [0,0,0,1,0,0|1,0,2]=4 55 B6R1.8 C[C@H]1C[C@@H]1CO AT23417 [0,0,0,1,0,0|1,0,2]=4 56 B6R1.8 C[C@H]1C[C@@H]1CO AT23419 [0,0,0,1,0,0|1,0,2]=4 57 B6R1.8 O=CC1CC1Cl C77400 [0,0,0,1,0,0|2,0,1]=4 58 B6R1.9 CC1(C)C[C@@H]1O P19509 [0,0,0,1,0,0|1,0,2]=4 59 B6R1.10 CC1(C)CCN1 AT11216 [0,0,0,1,0,0|1,0,1]=3 60 B6R1.10 CC1(N)CSC1 P12309 [0,0,0,1,0,0|2,0,1]=4 61 B6R1.11 CC(C)[C@@H]1CO1 AT11291 [0,0,0,1,0,0|1,0,1]=3 62 B6R1.11 CC(C)[C@@H]1CO1 AT11292 [0,0,0,1,0,0|1,0,1]=3 63 B5R0.3 CC[C@H](F)CN D76437 [1,1,0,0,0,0|1,0,1]=4 64 B5R0.3 CC[C@H](N)CF AC5314 [1,1,0,0,0,0|1,0,1]=4 65 B5R0.3 CC[C@H](O)CN D72871 [1,1,0,0,0,0|1,0,1]=4 66 B5R0.3 C[C@@H](CN)CO 70250 [1,1,0,0,0,0|1,0,1]=4 67 B5R0.4 CC(C)(F)C#N D86389 [1,1,0,0,0,0|1,0,1]=4 68 B5R0.4 CC(C)(F)CN F53132 [1,1,0,0,0,0|1,0,1]=4 69 B5R0.5 CC(=O)[C@H](C)N 91521 [1,1,0,0,0,0|1,0,0]=3 70 B5R0.5 CC(C)[C@H](C)N AC5874 [1,1,0,0,0,0|0,0,1]=3 71 B5R0.5 C[C@H](O)[C@@H](C)N E72739 [1,1,0,0,0,0|1,0,1]=4 72 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [1,1,0,0,0,0|2,0,0]=4 73 B5R0.2 CCNCCS AT25561 [1,1,0,0,0,0|1,0,1]=4 74 B5R0.2 CCOCC=O AT18655 [1,1,0,0,0,0|1,0,1]=4 75 B5R0.2 CNCCCF AT22549 [1,1,0,0,0,0|1,0,1]=4 76 B5R0.2 CSSCCN AT25568 [1,1,0,0,0,0|2,0,0]=4 77 B5R0.2 N#C\C=C\CBr AT10435 [1,1,0,0,0,0|1,0,1]=4 78 B5R0.2 O=CCCCBr AT24507 [1,1,0,0,0,0|1,0,1]=4 79 B7R0.2 CC(C)C[C@H](N)CF AC4927 [0,2,0,0,0,0|0,0,2]=4 80 B7R0.2 CN[C@@H](C)CC(=O)O D72538 [0,2,0,0,0,0|1,0,1]=4 81 B7R0.3 C[C@H](CN)CCCO AC9867 [0,2,0,0,0,0|0,0,2]=4 82 B7R0.5 C\C=C\[C@H](C)C(=O)O AC9353 [0,2,0,0,0,0|0,0,1]=3 83 B7R0.10 COC(=O)[C@@H](F)CN 94838 [0,2,0,0,0,0|2,0,0]=4 84 B7R0.10 COC(=O)[C@@H](F)CN AT15554 [0,2,0,0,0,0|2,0,0]=4 85 B7R0.10 COC(=O)[C@@H](N)CF AT23056 [0,2,0,0,0,0|2,0,0]=4 86 B7R0.11 CCCC(C)(C)CO A10859 [0,2,0,0,0,0|0,0,2]=4 87 B7R0.13 [2H]C([2H])(C=O)C(C)C D98155 [0,2,0,0,0,0|1,0,1]=4 88 B7R0.14 CC(C)(C)C(=O)ON AT24053 [0,2,0,0,0,0|2,0,0]=4 89 B7R0.8 CC(C)(Cl)CCCCl D86383 [0,2,0,0,0,0|0,0,2]=4 90 B5R1.2 C[C@H]1CCN1 S11047 [1,0,0,1,0,0|1,0,0]=3 91 B5R1.2 SC1CCC1 AT12396 [1,0,0,1,0,0|1,0,1]=4 92 B5R1.4 CC1CC1Br AT22556 [1,0,0,1,0,0|1,0,1]=4 93 B5R1.4 C[C@@H]1C[C@@H]1N AT26073 [1,0,0,1,0,0|1,0,1]=4 94 B5R1.4 C[C@H]1C[C@@H]1N AT11455 [1,0,0,1,0,0|1,0,1]=4 95 B5R1.4 C[C@H]1C[C@@H]1N AT11456 [1,0,0,1,0,0|1,0,1]=4 96 B5R1.5 CC1(Br)CC1 P15914 [1,0,0,1,0,0|1,0,1]=4 97 B7R1.1 CC[C@H]1CCCN1 RB4030 [0,1,0,1,0,0|1,0,1]=4 98 B7R1.1 FC[C@H]1CCCN1 P12557 [0,1,0,1,0,0|1,0,1]=4 99 B7R1.1 FC[C@H]1CCNC1 AT23179 [0,1,0,1,0,0|1,0,1]=4 100 B7R1.1 NC[C@@H]1C=CCC1 E73245 [0,1,0,1,0,0|0,0,0]=2 101 B7R1.1 OC[C@H]1CCON1 AT14857 [0,1,0,1,0,0|2,0,0]=4 102 B7R1.2 C[C@@H]1C[C@H](O)CN1 F13012 [0,1,0,1,0,0|1,0,1]=4 103 B7R1.2 C[C@H]1CC(=O)CN1 AT25616 [0,1,0,1,0,0|1,0,1]=4 104 B7R1.2 C[C@H]1CC(=O)CN1 AT25617 [0,1,0,1,0,0|1,0,1]=4 105 B7R1.2 C[C@H]1CC(=O)CN1 AT25618 [0,1,0,1,0,0|1,0,1]=4 106 B7R1.2 C[C@H]1CC(=O)CN1 C92326 [0,1,0,1,0,0|1,0,1]=4 107 B7R1.2 C[C@H]1CC(=O)CN1 C92327 [0,1,0,1,0,0|1,0,1]=4 108 B7R1.2 C[C@H]1CC[C@H](C)N1 32834 [0,1,0,1,0,0|1,0,1]=4 109 B7R1.2 C[C@H]1C[C@@H](C)CN1 87739 [0,1,0,1,0,0|0,0,2]=4 110 B7R1.2 C[C@H]1C[C@@H](C)CN1 87744 [0,1,0,1,0,0|0,0,2]=4 111 B7R1.2 C[C@H]1C[C@H](O)CN1 F13847 [0,1,0,1,0,0|1,0,1]=4 112 B7R1.3 C[C@H]1CNCCS1 AT10752 [0,1,0,1,0,0|1,0,1]=4 113 B7R1.3 C[C@H]1CSCCN1 AT10757 [0,1,0,1,0,0|1,0,1]=4 114 B7R1.3 N[C@@H]1CC=CCC1 AT10535 [0,1,0,1,0,0|1,0,0]=3 115 B7R1.3 N[C@@H]1CC=CCC1 AT10537 [0,1,0,1,0,0|1,0,0]=3 116 B7R1.4 CC1CNCC1N AT23640 [0,1,0,1,0,0|1,0,1]=4 117 B7R1.4 CC1NCCC1O 94946 [0,1,0,1,0,0|1,0,1]=4 118 B7R1.4 CC1NCCC1O AT22499 [0,1,0,1,0,0|1,0,1]=4 119 B7R1.4 C[C@@H]1COC[C@@H]1O 73075 [0,1,0,1,0,0|1,0,1]=4 120 B7R1.4 C[C@@H]1NCCC1=O AT25613 [0,1,0,1,0,0|1,0,1]=4 121 B7R1.4 C[C@@H]1NCC[C@@H]1O AT22514 [0,1,0,1,0,0|1,0,1]=4 122 B7R1.4 C[C@@H]1NCC[C@@H]1O C90248 [0,1,0,1,0,0|1,0,1]=4 123 B7R1.4 C[C@H]1CCNC1=O D72756 [0,1,0,1,0,0|1,0,0]=3 124 B7R1.4 C[C@H]1CNC[C@@H]1N AT23637 [0,1,0,1,0,0|1,0,1]=4 125 B7R1.4 C[C@H]1CNC[C@@H]1N AT23638 [0,1,0,1,0,0|1,0,1]=4 126 B7R1.4 C[C@H]1CNC[C@@H]1N AT23639 [0,1,0,1,0,0|1,0,1]=4 127 B7R1.4 C[C@H]1CNC[C@@H]1O P12669 [0,1,0,1,0,0|1,0,1]=4 128 B7R1.4 C[C@H]1COC[C@@H]1N D72913 [0,1,0,1,0,0|1,0,1]=4 129 B7R1.4 C[C@H]1CONC1=O D73580 [0,1,0,1,0,0|2,0,0]=4 130 B7R1.4 C[C@H]1NCC[C@@H]1O AT23994 [0,1,0,1,0,0|1,0,1]=4 131 B7R1.5 CCO[C@H]1C[C@@H]1N AT11448 [0,1,0,1,0,0|1,0,1]=4 132 B7R1.10 CC1CC(CBr)C1 57439 [0,1,0,1,0,0|0,0,2]=4 133 B7R1.10 CC1CC(CO)C1 57437 [0,1,0,1,0,0|0,0,2]=4 134 B7R1.10 CO[C@H]1CC(=O)N1 D72811 [0,1,0,1,0,0|2,0,0]=4 135 B7R1.10 CSC1CC(=O)C1 AT20150 [0,1,0,1,0,0|1,0,1]=4 136 B7R1.10 O=C1C[C@H](CBr)O1 AC5920 [0,1,0,1,0,0|2,0,0]=4 137 B7R1.21 COCC1(N)CC1 AT11799 [0,1,0,1,0,0|1,0,1]=4 138 B7R1.21 COCC1(O)CC1 D72925 [0,1,0,1,0,0|1,0,1]=4 139 B7R1.21 O=CCC1(F)CC1 AT21838 [0,1,0,1,0,0|1,0,1]=4 140 B7R1.22 COC(=O)[C@@H]1CN1 63808 [0,1,0,1,0,0|2,0,0]=4 141 B7R1.22 COC(=O)[C@@H]1CN1 63810 [0,1,0,1,0,0|2,0,0]=4 142 B7R1.22 O=CC(=O)C1CC1 D74797 [0,1,0,1,0,0|1,0,0]=3 143 B7R1.25 CC1(CN)CCC1 P11843 [0,1,0,1,0,0|0,0,2]=4 144 B7R1.25 C[C@]1(CO)CCN1 P12582 [0,1,0,1,0,0|1,0,1]=4 145 B7R1.27 CC[C@]1(C)ON1C C11698 [0,1,0,1,0,0|2,0,0]=4 146 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12316 [0,1,0,1,0,0|1,0,1]=4 147 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12373 [0,1,0,1,0,0|1,0,1]=4 148 B7R1.16 CC1(O)CC(=O)C1 AT22537 [0,1,0,1,0,0|1,0,1]=4 149 B7R1.16 CN1CC(C)(N)C1 AT13379 [0,1,0,1,0,0|1,0,1]=4 150 B7R1.16 C[C@H]1CC(C)(C)N1 D86024 [0,1,0,1,0,0|0,0,2]=4 151 B7R1.20 NC(=O)CC1CC1 D72924 [0,1,0,1,0,0|1,0,1]=4 152 B7R1.20 O=C(Cl)OC1CC1 C77415 [0,1,0,1,0,0|2,0,0]=4 153 B7R1.20 O=C(O)C=C1CC1 AT21198 [0,1,0,1,0,0|1,0,1]=4 154 B7R1.17 CC1(C)CCC1=O P17178 [0,1,0,1,0,0|0,0,1]=3 155 B7R1.17 CC1(C)CNC1=O D72852 [0,1,0,1,0,0|1,0,0]=3 156 B7R1.17 CC1(C)NC[C@@H]1F AT24724 [0,1,0,1,0,0|1,0,1]=4 157 B7R1.17 CC1(C)NC[C@@H]1N P12469 [0,1,0,1,0,0|1,0,1]=4 158 B7R1.17 CC1(C)NC[C@@H]1N P19365 [0,1,0,1,0,0|1,0,1]=4 159 B7R1.17 CC1(C)OCC1=O P17179 [0,1,0,1,0,0|1,0,1]=4 160 B7R1.17 CC1(C)SC[C@@H]1N E72936 [0,1,0,1,0,0|1,0,1]=4 161 B7R1.23 CC1(C)O[C@H]1CBr AC8137 [0,1,0,1,0,0|1,0,1]=4 162 B7R1.7 OCCOC1CC1 AT11518 [0,1,0,1,0,0|1,0,1]=4 163 B7R1.14 CC1(C)C=CCC1 AC8462 [0,1,0,1,0,0|0,0,0]=2 164 B7R1.14 C[C@]1(F)CCNC1 P12925 [0,1,0,1,0,0|1,0,1]=4 165 B7R1.14 C[C@]1(N)CCNC1 F13099 [0,1,0,1,0,0|1,0,1]=4 166 B7R1.14 C[C@]1(N)CCNC1 F14416 [0,1,0,1,0,0|1,0,1]=4 167 B7R2.11 C1NC2CC1C2 P12110 [0,0,0,2,0,0|1,0,1]=4 168 B7R2.13 C1=CC2OC2C1 N13191 [0,0,0,2,0,0|1,0,0]=3 169 B7R2.13 C1C[C@@H]2C[C@@H]2N1 D72941 [0,0,0,2,0,0|1,0,1]=4 170 B7R2.13 C1C[C@@H]2C[C@@H]2N1 D75836 [0,0,0,2,0,0|1,0,1]=4 171 B7R2.16 C1CC2(CC2)N1 AT24287 [0,0,0,2,0,0|1,0,1]=4