0 B7R1.2 CC1CCC(=O)N1 232918 [1,0,0,0,0,0|2,0,1]=4 1 B7R1.2 CC1CCC(=O)O1 243089 [1,0,0,0,0,0|1,0,1]=3 2 B7R1.2 CC1CCC(C)N1 105831 [1,0,0,0,0,0|1,0,0]=2 3 B7R1.2 CC1CCC(O)C1 013642 [1,0,0,0,0,0|1,1,0]=3 4 B7R1.2 CC1COC(=O)O1 044922 [1,0,0,0,0,0|2,0,1]=4 5 B7R1.2 CN1CCC(O)C1 040009 [1,0,0,0,0,0|2,1,0]=4 6 B7R1.2 CN1CC[C@H](O)C1 092713 [1,0,0,0,0,0|2,1,0]=4 7 B7R1.2 C[C@@H]1COC(=O)O1 237778 [1,0,0,0,0,0|2,0,1]=4 8 B7R1.2 OC1CCC(O)C1 501728 [1,0,0,0,0,0|2,1,0]=4 9 B7R1.4 CC1CCCC1=O 217631 [1,0,0,0,0,0|1,1,1]=4 10 B7R1.4 CC1CCOC1=O 092467 [1,0,0,0,0,0|2,0,1]=4 11 B7R1.4 CC1OCCC1S 358069 [1,0,0,0,0,0|0,0,0]=1 12 B7R1.4 NC1CCOC1=O 432676 [1,0,0,0,0,0|2,0,1]=4 13 B7R1.4 N[C@@H]1CCC[C@H]1O 093661 [1,0,0,0,0,0|2,1,0]=4 14 B7R1.4 N[C@H]1CCOC1=O 078519 [1,0,0,0,0,0|2,0,1]=4 15 B7R1.4 O[C@H]1CCC[C@H]1O 342198 [1,0,0,0,0,0|2,1,0]=4 16 B7R0.2 CC(C)C[C@H](N)CO M03441 [0,0,1,0,0,0|2,1,0]=4 17 B7R0.2 CCC(C)CC(=O)O 002768 [0,0,1,0,0,0|2,0,1]=4 18 B7R0.2 COC(=O)C[C@@H](C)O 079225 [0,0,1,0,0,0|1,1,1]=4 19 B7R0.2 COC(=O)C[C@H](C)O 208678 [0,0,1,0,0,0|1,1,1]=4 20 B7R0.5 CCCC(Br)C(=O)O 114500 [0,0,1,0,0,0|2,0,1]=4 21 B7R0.5 CCCC(C)C(=O)O 239960 [0,0,1,0,0,0|2,0,1]=4 22 B7R0.5 CCCC(N)C(=O)O 044733 [0,0,1,0,0,0|2,0,1]=4 23 B7R0.5 CCC[C@@H](N)C(=O)O 044736 [0,0,1,0,0,0|2,0,1]=4 24 B7R0.5 CCC[C@H](N)C(=O)O 036432 [0,0,1,0,0,0|2,0,1]=4 25 B7R0.5 CCOC(=O)C(C)Br 006095 [0,0,1,0,0,0|2,0,1]=4 26 B7R0.5 CCOC(=O)C(C)C 094936 [0,0,1,0,0,0|2,0,1]=4 27 B7R0.5 CCOC(=O)C(C)Cl 098895 [0,0,1,0,0,0|2,0,1]=4 28 B7R0.5 CCOC(=O)C(C)F 038173 [0,0,1,0,0,0|2,0,1]=4 29 B7R0.5 CCOC(=O)C(C)N 003681 [0,0,1,0,0,0|2,0,1]=4 30 B7R0.5 CCOC(=O)C(C)S 101529 [0,0,1,0,0,0|1,0,1]=3 31 B7R0.5 CCOC(=O)[C@H](C)N 003682 [0,0,1,0,0,0|2,0,1]=4 32 B7R0.5 CCOC(=O)[C@H](C)O 095008 [0,0,1,0,0,0|1,1,1]=4 33 B7R0.7 CCCC(N)CCC 144200 [0,0,1,0,0,0|3,0,0]=4 34 B7R0.7 CCOC(=O)CCBr 225998 [0,0,1,0,0,0|2,0,1]=4 35 B7R0.7 CCOC(=O)CCI 078702 [0,0,1,0,0,0|2,0,1]=4 36 B7R0.7 CCOC(=O)CCN 002479 [0,0,1,0,0,0|2,0,1]=4 37 B7R0.7 CCOC(C)OCC 358253 [0,0,1,0,0,0|2,0,0]=3 38 B9R2.39 O=C1CC2CCC1C2 463393 [0,0,0,1,0,0|1,1,1]=4 39 B9R2.39 OC1CC2CCC1C2 103358 [0,0,0,1,0,0|1,1,0]=3 40 B9R2.39 [C@@H]12CC[C@@H](C[C@@H]1Br)C2 468302 [0,0,0,1,0,0|2,0,0]=3 41 B9R2.39 [C@@H]12CC[C@@H](C[C@H]1O)C2 328901 [0,0,0,1,0,0|1,1,0]=3 42 B6R0.1 CCC(N)CCN 479098 [1,0,1,0,0,0|2,0,0]=4 43 B6R0.1 CCC(N)COC 046850 [1,0,1,0,0,0|2,0,0]=4 44 B6R0.1 CCC(O)COC 375173 [1,0,1,0,0,0|1,1,0]=4 45 B6R0.1 CCCC(O)CO 242929 [1,0,1,0,0,0|0,1,0]=3 46 B6R0.1 CCOC(=O)CC 094652 [1,0,1,0,0,0|1,0,1]=4 47 B6R0.1 CCOC(=O)CS 099611 [1,0,1,0,0,0|1,0,1]=4 48 B6R0.1 CNCC(O)CO 208621 [1,0,1,0,0,0|1,1,0]=4 49 B6R0.1 COC(=O)CCS 053164 [1,0,1,0,0,0|1,0,1]=4 50 B6R0.1 C[C@@H](CO)CCN 103282 [1,0,1,0,0,0|2,0,0]=4 51 B6R0.2 CC(=O)OC(C)C 099370 [1,0,1,0,0,0|0,1,1]=4 52 B6R0.2 CC(C)=NC(C)C 022053 [1,0,1,0,0,0|1,0,1]=4 53 B6R0.2 CC(C)CC(C)N 214337 [1,0,1,0,0,0|2,0,0]=4 54 B6R0.2 CC(C)CC(C)O 242810 [1,0,1,0,0,0|1,0,0]=3 55 B6R0.2 CC(C)NC(C)C 005001 [1,0,1,0,0,0|1,0,0]=3 56 B6R0.2 CC(C)NC(C)C 995001 [1,0,1,0,0,0|1,0,0]=3 57 B6R0.2 CC(C)SC(C)C 105009 [1,0,1,0,0,0|0,1,0]=3 58 B6R0.2 CC(O)CN(C)C 092070 [1,0,1,0,0,0|2,0,0]=4 59 B6R0.2 C[SiH](C)O[SiH](C)C 005278 [1,0,1,0,0,0|0,2,0]=4 60 B6R0.4 CC(Br)CCCBr 001096 [1,0,1,0,0,0|2,0,0]=4 61 B6R0.4 CC(C)NCCO 069257 [1,0,1,0,0,0|1,1,0]=4 62 B6R0.4 CC(C)OCCO 150900 [1,0,1,0,0,0|0,1,0]=3 63 B6R0.4 CC(O)CCCO 386330 [1,0,1,0,0,0|1,0,0]=3 64 B6R0.4 CCC#CC(C)O 105445 [1,0,1,0,0,0|0,0,2]=4 65 B6R0.4 CCCCB(O)O 010773 [1,0,1,0,0,0|2,0,0]=4 66 B6R0.4 CCCCC(=O)O 066625 [1,0,1,0,0,0|1,0,1]=4 67 B6R0.4 CCCCC(C)=O 098350 [1,0,1,0,0,0|0,0,2]=4 68 B6R0.4 CCCCC(C)N 214315 [1,0,1,0,0,0|1,0,0]=3 69 B6R0.4 CCCCN(C)C 115800 [1,0,1,0,0,0|2,0,0]=4 70 B6R0.4 CCCC[C@@H](C)O 036116 [1,0,1,0,0,0|0,0,0]=2 71 B6R0.4 CNCCC(C)C 321590 [1,0,1,0,0,0|2,0,0]=4 72 B6R0.3 CCC(C)C(C)O 103328 [1,0,1,0,0,0|0,1,0]=3 73 B6R0.3 CCC(O)C(C)C 240664 [1,0,1,0,0,0|1,1,0]=4 74 B6R0.6 CCCCCCBr 098897 [1,0,1,0,0,0|2,0,0]=4 75 B6R0.6 CCCCCCC 044743 [1,0,1,0,0,0|2,0,0]=4 76 B6R0.6 CCCCCCC 099896 [1,0,1,0,0,0|2,0,0]=4 77 B6R0.6 CCCCCCC 107019 [1,0,1,0,0,0|2,0,0]=4 78 B6R0.6 CCCCCCC 995188 [1,0,1,0,0,0|2,0,0]=4 79 B6R0.6 CCCCCCN 094631 [1,0,1,0,0,0|2,0,0]=4 80 B6R0.6 CCCCCCO 349294 [1,0,1,0,0,0|1,1,0]=4 81 B6R0.6 CCCCCCS 145400 [1,0,1,0,0,0|1,0,0]=3 82 B6R0.6 CCCCNCC 097790 [1,0,1,0,0,0|2,0,0]=4 83 B6R0.6 CCNCCCN 544204 [1,0,1,0,0,0|2,0,0]=4 84 B6R0.6 CCNCCCO 387141 [1,0,1,0,0,0|1,1,0]=4 85 B6R0.6 CCOCCC#N 208601 [1,0,1,0,0,0|1,0,1]=4 86 B6R0.6 CCOCCCN 097753 [1,0,1,0,0,0|1,0,0]=3 87 B6R0.6 CCOCOCC 094651 [1,0,1,0,0,0|2,0,0]=4 88 B6R1.2 BrC1CCCC1 021866 [2,0,0,0,0,0|2,0,0]=4 89 B6R1.2 BrC1CCNC1 211447 [2,0,0,0,0,0|2,0,0]=4 90 B6R1.2 CC1=CCCC1 103763 [2,0,0,0,0,0|1,0,1]=4 91 B6R1.2 CC1=NCCO1 099141 [2,0,0,0,0,0|1,0,1]=4 92 B6R1.2 CC1CCCC1 101560 [2,0,0,0,0,0|1,0,0]=3 93 B6R1.2 CC1CCCO1 094054 [2,0,0,0,0,0|0,0,0]=2 94 B6R1.2 CN1CCCC1 046845 [2,0,0,0,0,0|2,0,0]=4 95 B6R1.2 ClC1CCCC1 098808 [2,0,0,0,0,0|2,0,0]=4 96 B6R1.2 F[C@@H]1CCNC1 013156 [2,0,0,0,0,0|2,0,0]=4 97 B6R1.2 F[C@H]1CCNC1 013157 [2,0,0,0,0,0|2,0,0]=4 98 B6R1.2 IC1CCCC1 097746 [2,0,0,0,0,0|2,0,0]=4 99 B6R1.2 NC1CCCC1 049405 [2,0,0,0,0,0|2,0,0]=4 100 B6R1.2 NC1CCNC1 024526 [2,0,0,0,0,0|2,0,0]=4 101 B6R1.2 NC1CCOC1 208592 [2,0,0,0,0,0|1,0,0]=3 102 B6R1.2 O=C1CCOC1 076836 [2,0,0,0,0,0|0,1,1]=4 103 B6R1.2 OC1CCCC1 044840 [2,0,0,0,0,0|1,1,0]=4 104 B6R1.2 OC1CCNC1 011341 [2,0,0,0,0,0|1,1,0]=4 105 B6R1.2 OC1CCOC1 005327 [2,0,0,0,0,0|0,1,0]=3 106 B6R1.2 O[C@@H]1CCNC1 076549 [2,0,0,0,0,0|1,1,0]=4 107 B6R1.2 O[C@@H]1CCOC1 093765 [2,0,0,0,0,0|0,1,0]=3 108 B6R1.2 O[C@H]1CCNC1 011760 [2,0,0,0,0,0|1,1,0]=4 109 B6R1.2 O[C@H]1CCNC1 093058 [2,0,0,0,0,0|1,1,0]=4 110 B6R1.2 O[C@H]1CCOC1 078070 [2,0,0,0,0,0|0,1,0]=3 111 B6R1.2 SC1CCCC1 075248 [2,0,0,0,0,0|1,0,0]=3 112 B8R0.5 CCOC(=O)CC(C)O 093719 [0,1,1,0,0,0|0,1,1]=4 113 B8R0.5 CCOC(=O)C[C@@H](C)O 078582 [0,1,1,0,0,0|0,1,1]=4 114 B8R0.19 CCC(O)OC(O)CC 098936 [0,1,1,0,0,0|1,1,0]=4 115 B8R0.22 CCOC(CBr)OCC 003024 [0,1,1,0,0,0|2,0,0]=4 116 B8R0.22 CCOC(CCl)OCC 444399 [0,1,1,0,0,0|2,0,0]=4 117 B8R0.22 CCOC(CN)OCC 094735 [0,1,1,0,0,0|2,0,0]=4 118 B8R0.22 CCOC(CO)OCC 069312 [0,1,1,0,0,0|2,0,0]=4 119 B8R0.30 CCOC(C)(C)OCC 099316 [0,1,1,0,0,0|2,0,0]=4 120 B8R1.1 O=C1CC[C@@H](CO)O1 040029 [1,1,0,0,0,0|1,0,1]=4 121 B10R1.329 CC1CC(O)CC(C)(C)C1 046887 [0,1,0,0,0,1|1,1,0]=4 122 B10R1.329 C[C@H]1C[C@@H](O)CC(C)(C)C1 336647 [0,1,0,0,0,1|1,1,0]=4 123 B10R1.35 COC1C[C@H](O)[C@@H](CO)O1 450504 [0,2,0,0,0,0|0,1,0]=3 124 B8R1.4 CC1CCCC(C)N1 092293 [0,0,1,1,0,0|2,0,0]=4 125 B8R1.4 CC1CNCC(C)C1 214739 [0,0,1,1,0,0|2,0,0]=4 126 B8R1.4 CC1CNCC(C)N1 236619 [0,0,1,1,0,0|2,0,0]=4 127 B8R1.4 CC1CNCC(C)O1 091225 [0,0,1,1,0,0|1,0,0]=3 128 B8R1.4 C[C@H]1CCC[C@@H](C)N1 102064 [0,0,1,1,0,0|2,0,0]=4 129 B8R1.4 C[C@H]1CNC[C@@H](C)O1 091224 [0,0,1,1,0,0|1,0,0]=3 130 B8R1.4 NC1CCCC(N)C1 011330 [0,0,1,1,0,0|2,0,0]=4 131 B8R1.4 NC1CCCC(O)C1 070474 [0,0,1,1,0,0|1,0,0]=3 132 B8R1.4 OC1CCCC(O)C1 538675 [0,0,1,1,0,0|0,1,0]=3 133 B8R1.5 Br[C@@H]1CCCC[C@H]1Br 103333 [0,0,1,1,0,0|2,0,0]=4 134 B8R1.5 CC1CCCCC1N 222026 [0,0,1,1,0,0|2,0,0]=4 135 B8R1.5 CC1CCCCC1O 037382 [0,0,1,1,0,0|1,0,0]=3 136 B8R1.5 NC1CCCCC1N 208654 [0,0,1,1,0,0|2,0,0]=4 137 B8R1.5 NC1CCCCC1O 103700 [0,0,1,1,0,0|1,0,0]=3 138 B8R1.5 N[C@@H]1CCCC[C@H]1N 012705 [0,0,1,1,0,0|2,0,0]=4 139 B8R1.5 N[C@@H]1CCCC[C@H]1O 093763 [0,0,1,1,0,0|1,0,0]=3 140 B8R1.5 N[C@@H]1CCCC[C@H]1O 095334 [0,0,1,1,0,0|1,0,0]=3 141 B8R1.5 N[C@@H]1CCCC[C@H]1O 237909 [0,0,1,1,0,0|1,0,0]=3 142 B8R1.5 N[C@H]1CCCC[C@@H]1N 012706 [0,0,1,1,0,0|2,0,0]=4 143 B8R1.5 N[C@H]1CCCC[C@@H]1N 012707 [0,0,1,1,0,0|2,0,0]=4 144 B8R1.5 N[C@H]1CCCC[C@@H]1O 078037 [0,0,1,1,0,0|1,0,0]=3 145 B8R1.5 N[C@H]1CCCC[C@H]1N 012716 [0,0,1,1,0,0|2,0,0]=4 146 B8R1.5 N[C@H]1CCCC[C@H]1O 077826 [0,0,1,1,0,0|1,0,0]=3 147 B8R1.5 OC1CCCCC1O 008843 [0,0,1,1,0,0|0,1,0]=3 148 B8R1.5 O[C@H]1CCCC[C@H]1O 219174 [0,0,1,1,0,0|0,1,0]=3 149 B8R1.8 BrCCC1OCCO1 049739 [0,0,1,1,0,0|2,0,0]=4 150 B8R1.8 NCCC1CCCC1 041854 [0,0,1,1,0,0|2,0,0]=4 151 B8R1.8 OCCC1CCCC1 123900 [0,0,1,1,0,0|1,1,0]=4 152 B8R2.34 [C@H]12CN[C@H](CN1)C2 051267 [1,0,0,1,0,0|2,0,0]=4 153 B10R2.71 [C@H]12CC[C@H](C[C@H](O)C1)N2 044312 [0,0,0,1,0,1|1,1,0]=4 154 B8R1.3 CC1CCC(N)CC1 235459 [1,0,0,0,0,1|2,0,0]=4 155 B8R1.3 CC1CCC(O)CC1 221545 [1,0,0,0,0,1|1,1,0]=4 156 B8R1.3 C[C@H]1CC[C@H](N)CC1 040157 [1,0,0,0,0,1|2,0,0]=4 157 B8R1.3 C[C@H]1CC[C@H](O)CC1 103562 [1,0,0,0,0,1|1,1,0]=4 158 B8R1.3 OC1COC(O)CO1 092250 [1,0,0,0,0,1|1,1,0]=4