0 B5R0.2 C#CCNOC AT24887 [0,0,0,0,0,0|2,1,1]=4 1 B5R0.2 C=CCNOC AT24925 [0,0,0,0,0,0|2,1,0]=3 2 B5R0.2 CCNCCS AT25561 [0,0,0,0,0,0|2,1,1]=4 3 B5R0.2 CCOCC=O AT18655 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.2 CNCCCF AT22549 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.2 CSSCCN AT25568 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.2 NCCCCF D75976 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.2 NCCCCS AT25915 [0,0,0,0,0,0|2,1,1]=4 8 B5R0.2 O=CCCCBr AT24507 [0,0,0,0,0,0|2,0,0]=2 9 B5R0.2 [C-]#[N+]CCSC AT25542 [0,0,0,0,0,0|2,0,0]=2 10 B4R0.2 NOCCF AT14503 [1,0,0,0,0,0|2,1,0]=4 11 B6R0.1 C=CC[C@H](N)CF AT24441 [0,1,0,0,0,0|3,0,0]=4 12 B6R0.1 C=CC[C@H](O)CN AT10909 [0,1,0,0,0,0|3,0,0]=4 13 B6R0.1 C=CC[C@H](O)CN AT10910 [0,1,0,0,0,0|3,0,0]=4 14 B6R0.1 CCC[C@H](N)CF AC5307 [0,1,0,0,0,0|2,0,1]=4 15 B6R0.1 CCC[C@H](N)CF AC7092 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.1 CC[C@H](N)CCO AT14304 [0,1,0,0,0,0|1,0,2]=4 17 B6R0.1 CC[C@H](N)CCO AT22343 [0,1,0,0,0,0|1,0,2]=4 18 B6R0.1 CC[C@H](N)CCO AT22346 [0,1,0,0,0,0|1,0,2]=4 19 B6R0.1 CC[C@H](O)CON AT14514 [0,1,0,0,0,0|3,0,0]=4 20 B6R0.1 CNC[C@H](O)CF AT22540 [0,1,0,0,0,0|2,0,1]=4 21 B6R0.1 COC[C@@H](F)CN P20360 [0,1,0,0,0,0|1,1,1]=4 22 B6R0.1 COC[C@@H](N)CO 91278 [0,1,0,0,0,0|0,1,2]=4 23 B6R0.1 COC[C@@H](N)CO D75105 [0,1,0,0,0,0|0,1,2]=4 24 B6R0.1 COC[C@@H](N)CO D75106 [0,1,0,0,0,0|0,1,2]=4 25 B6R0.4 CC(=O)CCCN C77428 [0,1,0,0,0,0|2,0,0]=3 26 B6R0.4 CNCCC(F)F AT22541 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.6 COCOCCN AC9200 [0,1,0,0,0,0|1,1,1]=4 28 B6R0.6 CSCCN=C=O AT25543 [0,1,0,0,0,0|0,0,1]=2 29 B6R0.6 NNCCCCO AB9420 [0,1,0,0,0,0|3,0,0]=4 30 B6R0.6 O=CNCCCF AT22548 [0,1,0,0,0,0|2,0,0]=3 31 B6R1.2 Br[C@H]1CCNC1 D87521 [0,0,0,1,0,0|2,0,1]=4 32 B6R1.2 CC1=NNCC1 D76466 [0,0,0,1,0,0|3,0,0]=4 33 B6R1.2 CN1CC=CC1 A10777 [0,0,0,1,0,0|2,0,1]=4 34 B6R1.2 O=C1C=COC1 D75288 [0,0,0,1,0,0|0,1,2]=4 35 B6R1.3 OCC[C@H]1CO1 D72936 [0,0,0,1,0,0|0,1,2]=4 36 B6R1.3 OCC[C@H]1CO1 D74321 [0,0,0,1,0,0|0,1,2]=4 37 B6R1.4 CC1CCC1N AT10478 [0,0,0,1,0,0|2,0,1]=4 38 B6R1.4 CC1CCC1O AC8042 [0,0,0,1,0,0|1,0,2]=4 39 B6R1.4 NN1CCC1=O 33382 [0,0,0,1,0,0|2,0,0]=3 40 B6R1.4 N[C@H]1CCC1=O AT24523 [0,0,0,1,0,0|2,0,0]=3 41 B6R1.4 N[C@H]1CNC1=O P16451 [0,0,0,1,0,0|3,0,0]=4 42 B6R1.4 N[C@H]1CNC1=O P18336 [0,0,0,1,0,0|3,0,0]=4 43 B6R1.4 O=C1CC[C@@H]1O 94997 [0,0,0,1,0,0|2,0,0]=3 44 B6R1.4 O=C1NC[C@@H]1O D77141 [0,0,0,1,0,0|3,0,0]=4 45 B6R1.6 C=CC1CNC1 AT25649 [0,0,0,1,0,0|2,0,0]=3 46 B6R1.6 CNC1COC1 20485 [0,0,0,1,0,0|2,1,0]=4 47 B6R1.6 CNC1CSC1 AT25559 [0,0,0,1,0,0|2,0,0]=3 48 B6R1.6 NOC1CCC1 97654 [0,0,0,1,0,0|3,0,0]=4 49 B6R1.6 O=CC1CSC1 AT24592 [0,0,0,1,0,0|0,0,0]=1 50 B6R1.6 OCC1CSC1 P14098 [0,0,0,1,0,0|0,0,2]=3 51 B6R1.8 CC1CC1CN E73335 [0,0,0,1,0,0|2,0,1]=4 52 B6R1.8 COC1CC1N 92032 [0,0,0,1,0,0|1,1,1]=4 53 B6R1.8 CO[C@H]1C[C@@H]1N AT11447 [0,0,0,1,0,0|1,1,1]=4 54 B6R1.8 CO[C@H]1C[C@@H]1N D74325 [0,0,0,1,0,0|1,1,1]=4 55 B6R1.8 C[C@H]1C[C@@H]1C=O AT23548 [0,0,0,1,0,0|1,0,0]=2 56 B6R1.8 C[C@H]1C[C@@H]1CBr 55227 [0,0,0,1,0,0|2,0,1]=4 57 B6R1.8 C[C@H]1C[C@@H]1CBr AT23414 [0,0,0,1,0,0|2,0,1]=4 58 B6R1.8 C[C@H]1C[C@@H]1CBr AT23416 [0,0,0,1,0,0|2,0,1]=4 59 B6R1.8 C[C@H]1C[C@@H]1CN 73150 [0,0,0,1,0,0|2,0,1]=4 60 B6R1.8 C[C@H]1C[C@@H]1CO AT23417 [0,0,0,1,0,0|1,0,2]=4 61 B6R1.8 C[C@H]1C[C@@H]1CO AT23419 [0,0,0,1,0,0|1,0,2]=4 62 B6R1.8 O=CC1CC1Cl C77400 [0,0,0,1,0,0|2,0,0]=3 63 B3R0.1 N[13CH2][13CH2]N D98346 [2,0,0,0,0,0|2,0,0]=4 64 B3R0.1 [2H]CCI D99684 [2,0,0,0,0,0|2,0,0]=4 65 B3R0.1 [2H]CCO D98012 [2,0,0,0,0,0|1,0,1]=4 66 B5R0.1 CCSC(=S)[S-] 78627 [1,1,0,0,0,0|1,1,0]=4 67 B5R0.1 CNC[C@H](C)O C77457 [1,1,0,0,0,0|1,0,1]=4 68 B5R0.1 COCC(=N)N D87837 [1,1,0,0,0,0|1,1,0]=4 69 B5R0.1 C[C@H](F)CCN D76461 [1,1,0,0,0,0|1,0,1]=4 70 B5R0.1 C[C@H](N)CCF AT11794 [1,1,0,0,0,0|1,0,1]=4 71 B5R0.1 C[C@H](O)CCN D77178 [1,1,0,0,0,0|1,0,1]=4 72 B5R0.1 C[S@](=O)CCN AT24515 [1,1,0,0,0,0|1,0,1]=4 73 B5R0.3 CC[C@H](F)CN D76437 [1,1,0,0,0,0|1,0,1]=4 74 B5R0.3 CC[C@H](N)CF AC5314 [1,1,0,0,0,0|1,0,1]=4 75 B5R0.3 CC[C@H](O)CN D72871 [1,1,0,0,0,0|1,0,1]=4 76 B7R0.2 CN[C@@H](C)CC(=O)O D72538 [0,2,0,0,0,0|1,0,0]=3 77 B7R0.2 NC[C@@H](F)CC(=O)O AT24734 [0,2,0,0,0,0|2,0,0]=4 78 B7R0.2 N[C@H](CF)CC(=O)O AT24444 [0,2,0,0,0,0|2,0,0]=4 79 B7R0.2 N[C@H](CF)CC(=O)O AT24502 [0,2,0,0,0,0|2,0,0]=4 80 B7R0.2 N[C@H](CF)CC(=O)O AT24503 [0,2,0,0,0,0|2,0,0]=4 81 B7R0.3 C=CCC[C@H](N)CO D75109 [0,2,0,0,0,0|2,0,0]=4 82 B7R0.3 C\C=C(/C)CCCC T72329 [0,2,0,0,0,0|2,0,0]=4 83 B7R0.5 C\C=C\[C@H](C)C(=O)O AC9353 [0,2,0,0,0,0|1,0,1]=4 84 B7R0.5 NCC[C@H](F)C(=O)O AT24736 [0,2,0,0,0,0|2,0,0]=4 85 B7R0.5 NCC[C@H](O)C(=O)O AT18032 [0,2,0,0,0,0|2,0,0]=4 86 B7R0.4 CCCCC[13C](=O)O 41454 [0,2,0,0,0,0|1,0,0]=3 87 B7R0.4 C[S@](=O)CCCCN AT23964 [0,2,0,0,0,0|2,0,0]=4 88 B7R0.4 NCCCCC(N)=O D77059 [0,2,0,0,0,0|1,0,0]=3 89 B7R0.4 O=C(O)COCCBr C70239 [0,2,0,0,0,0|2,0,0]=4 90 B7R0.4 O=C(O)COCCF AT25496 [0,2,0,0,0,0|2,0,0]=4 91 B7R0.6 C[C@H](N)CCC(=O)O D75535 [0,2,0,0,0,0|1,0,0]=3 92 B7R0.6 O=C(O)CCB(O)O E72861 [0,2,0,0,0,0|2,0,0]=4 93 B7R0.6 O=C(O)CCC(F)F P19183 [0,2,0,0,0,0|2,0,0]=4 94 B7R0.8 CNCCS(=O)(=O)F AT24778 [0,2,0,0,0,0|2,0,0]=4 95 B7R0.8 CSCCS(N)(=O)=O AT20773 [0,2,0,0,0,0|1,0,0]=3 96 B5R1.2 C[C@H]1CCN1 S11047 [1,0,0,1,0,0|1,0,1]=4 97 B5R1.2 SC1CCC1 AT12396 [1,0,0,1,0,0|0,1,1]=4 98 B5R1.2 [18F]C1CNC1 AT24717 [1,0,0,1,0,0|2,0,0]=4 99 B5R1.4 CC1CC1Br AT22556 [1,0,0,1,0,0|1,0,1]=4 100 B5R1.4 C[C@@H]1C[C@@H]1N AT26073 [1,0,0,1,0,0|1,0,1]=4 101 B5R1.4 C[C@H]1C[C@@H]1N AT11455 [1,0,0,1,0,0|1,0,1]=4 102 B5R1.4 C[C@H]1C[C@@H]1N AT11456 [1,0,0,1,0,0|1,0,1]=4 103 B7R1.1 C=CN1CCCC1 C11100 [0,1,0,1,0,0|2,0,0]=4 104 B7R1.1 NC[C@@H]1C=CCC1 E73245 [0,1,0,1,0,0|2,0,0]=4 105 B7R1.1 O=C[C@@H]1CCCO1 98506 [0,1,0,1,0,0|1,0,0]=3 106 B7R1.1 O=C[C@@H]1CCCO1 98507 [0,1,0,1,0,0|1,0,0]=3 107 B7R1.1 O=C[C@H]1CCOC1 58457 [0,1,0,1,0,0|0,1,0]=3 108 B7R1.1 O=C[C@H]1CCOC1 58458 [0,1,0,1,0,0|0,1,0]=3 109 B7R1.2 C[C@H]1CC(=O)CN1 AT25616 [0,1,0,1,0,0|1,0,0]=3 110 B7R1.2 C[C@H]1CC(=O)CN1 AT25617 [0,1,0,1,0,0|1,0,0]=3 111 B7R1.2 C[C@H]1CC(=O)CN1 AT25618 [0,1,0,1,0,0|1,0,0]=3 112 B7R1.2 C[C@H]1CC(=O)CN1 C92326 [0,1,0,1,0,0|1,0,0]=3 113 B7R1.2 C[C@H]1CC(=O)CN1 C92327 [0,1,0,1,0,0|1,0,0]=3 114 B7R1.2 N[C@@H]1CNC(=O)C1 D72849 [0,1,0,1,0,0|2,0,0]=4 115 B7R1.2 O=C1CSC(=O)C1 AT24293 [0,1,0,1,0,0|0,0,1]=3 116 B7R1.3 C=C1CCNCC1 D77655 [0,1,0,1,0,0|2,0,0]=4 117 B7R1.3 C[C@H]1CNCCS1 AT10752 [0,1,0,1,0,0|2,0,0]=4 118 B7R1.3 C[C@H]1CSCCN1 AT10757 [0,1,0,1,0,0|1,0,1]=4 119 B7R1.3 N[C@@H]1CC=CCC1 AT10535 [0,1,0,1,0,0|2,0,0]=4 120 B7R1.3 N[C@@H]1CC=CCC1 AT10537 [0,1,0,1,0,0|2,0,0]=4 121 B7R1.4 C[C@@H]1NCCC1=O AT25613 [0,1,0,1,0,0|1,0,0]=3 122 B7R1.4 C[C@H]1CCNC1=O D72756 [0,1,0,1,0,0|1,0,0]=3 123 B7R1.4 C[C@H]1CONC1=O D73580 [0,1,0,1,0,0|1,1,0]=4 124 B7R1.4 N[C@@H]1CSC[C@@H]1O D72825 [0,1,0,1,0,0|0,0,2]=4 125 B7R1.4 N[C@H]1CSC[C@@H]1O D72826 [0,1,0,1,0,0|0,0,2]=4 126 B7R1.4 O=C1CCNC1=O AT24684 [0,1,0,1,0,0|1,0,1]=4 127 B7R1.10 CO[C@H]1CC(=O)N1 D72811 [0,1,0,1,0,0|0,1,0]=3 128 B7R1.10 CSC1CC(=O)C1 AT20150 [0,1,0,1,0,0|0,0,0]=2 129 B7R1.10 CSC1CC(O)C1 AT20178 [0,1,0,1,0,0|0,0,2]=4 130 B7R1.10 CS[C@H]1C[C@@H](O)C1 AT20156 [0,1,0,1,0,0|0,0,2]=4 131 B7R1.10 CS[C@H]1C[C@H](N)C1 AT20163 [0,1,0,1,0,0|1,0,1]=4 132 B7R1.10 O=C1C[C@H](CBr)O1 AC5920 [0,1,0,1,0,0|2,0,0]=4 133 B7R1.21 O=CCC1(F)CC1 AT21838 [0,1,0,1,0,0|1,0,0]=3 134 B7R1.22 O=CC(=O)C1CC1 D74797 [0,1,0,1,0,0|1,0,1]=4 135 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12316 [0,1,0,1,0,0|1,0,0]=3 136 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12373 [0,1,0,1,0,0|1,0,0]=3 137 B7R1.12 O=C(O)[C@@H]1C[C@@H]1Br E73137 [0,1,0,1,0,0|2,0,0]=4 138 B7R1.12 O=C(O)[C@H]1C[C@@H]1I CS3435 [0,1,0,1,0,0|2,0,0]=4 139 B7R1.14 CC1(C)C=CCC1 AC8462 [0,1,0,1,0,0|2,0,0]=4 140 B7R1.17 CC1(C)CCC1=O P17178 [0,1,0,1,0,0|1,0,0]=3 141 B7R1.17 CC1(C)CNC1=O D72852 [0,1,0,1,0,0|2,0,0]=4 142 B7R1.17 CC1(C)OCC1=O P17179 [0,1,0,1,0,0|2,0,0]=4 143 B7R1.18 CC(=O)C1CNC1 C14559 [0,1,0,1,0,0|1,0,0]=3 144 B7R1.18 NC(=O)N1CCC1 D77052 [0,1,0,1,0,0|2,0,0]=4 145 B7R1.18 NC(=O)[C@@H]1CCN1 AT22807 [0,1,0,1,0,0|2,0,0]=4 146 B7R1.18 O=C(Cl)C1COC1 AT24224 [0,1,0,1,0,0|0,1,0]=3 147 B7R1.18 O=[S@](O)C1CCC1 AT20162 [0,1,0,1,0,0|2,0,0]=4 148 B7R1.20 NC(=O)CC1CC1 D72924 [0,1,0,1,0,0|1,0,0]=3 149 B7R1.20 O=C(Cl)OC1CC1 C77415 [0,1,0,1,0,0|2,0,0]=4 150 B7R1.23 O=C[C@H]1CC1(F)F AT12578 [0,1,0,1,0,0|2,0,0]=4 151 B7R2.13 C1=CC2OC2C1 N13191 [0,0,0,2,0,0|1,1,0]=4