0 B6R0.1 C=CC(=O)OCC 24719 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.1 CCC(C)CCO 35939 [0,0,0,0,0,0|2,0,1]=3 2 B6R0.1 CCOC(=O)C=O 27307 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.1 CC\C=C(/C)C=O 36081 [0,0,0,0,0,0|0,0,2]=2 4 B6R0.1 COC(C)CCO 35942 [0,0,0,0,0,0|3,0,0]=3 5 B6R0.1 C[C@H](CO)CCO 30370 [0,0,0,0,0,0|1,0,2]=3 6 B6R0.1 OCC[C@@H](O)CO 29018 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.1 C#CCC(C)O 26123 [1,0,0,0,0,0|0,0,3]=4 8 B5R0.1 CC(=O)NCO 11062 [1,0,0,0,0,0|2,0,1]=4 9 B5R0.1 CC(Br)CCBr 3866 [1,0,0,0,0,0|2,0,0]=3 10 B5R0.1 CC(C)CCI 3950 [1,0,0,0,0,0|1,0,1]=3 11 B5R0.1 CC(C)CNN 18739 [1,0,0,0,0,0|2,0,1]=4 12 B5R0.1 CC(N)CCO 29198 [1,0,0,0,0,0|2,0,0]=3 13 B5R0.1 CCCB(O)O 6019 [1,0,0,0,0,0|2,0,1]=4 14 B5R0.1 CCCC(=N)N 16315 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.1 CCCC(=O)Cl 13241 [1,0,0,0,0,0|1,0,1]=3 16 B5R0.1 CCCC(C)N 26317 [1,0,0,0,0,0|1,0,0]=2 17 B5R0.1 CCC[C@@H](C)O 6721 [1,0,0,0,0,0|0,0,1]=2 18 B5R0.1 CCC[C@H](C)O 6719 [1,0,0,0,0,0|0,0,1]=2 19 B5R0.1 CCNC(C)C 10283 [1,0,0,0,0,0|1,0,1]=3 20 B5R0.1 CCOC(C)=N 2020 [1,0,0,0,0,0|2,0,1]=4 21 B5R0.1 CCSC(C)=S 12459 [1,0,0,0,0,0|1,1,1]=4 22 B5R0.1 CN(C)CCS 35662 [1,0,0,0,0,0|2,0,1]=4 23 B5R0.1 CNCC(=O)O 10995 [1,0,0,0,0,0|2,0,1]=4 24 B5R0.1 COCC(C)O 1904 [1,0,0,0,0,0|1,0,1]=3 25 B5R0.1 COC[C@@H](C)O 6714 [1,0,0,0,0,0|1,0,1]=3 26 B5R0.1 COC[C@H](C)O 6715 [1,0,0,0,0,0|1,0,1]=3 27 B5R0.1 C[C@@H](O)CCO 6724 [1,0,0,0,0,0|1,0,1]=3 28 B5R0.1 C[C@H](O)CCO 6722 [1,0,0,0,0,0|1,0,1]=3 29 B5R0.1 NCCC(=O)O 10996 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.1 NCCC(N)=O 18936 [1,0,0,0,0,0|2,0,1]=4 31 B5R0.1 O=C(Cl)CCBr 31904 [1,0,0,0,0,0|2,0,1]=4 32 B5R0.1 O=C(Cl)CCCl 13691 [1,0,0,0,0,0|2,0,1]=4 33 B5R0.1 O=C(O)CCCl 13689 [1,0,0,0,0,0|2,0,1]=4 34 B5R0.1 O=C(O)CCO 12598 [1,0,0,0,0,0|2,0,1]=4 35 B5R0.1 O=C(O)CCS 36422 [1,0,0,0,0,0|2,0,1]=4 36 B5R0.1 O=[N+]([O-])CCO 14208 [1,0,0,0,0,0|3,0,0]=4 37 B5R0.2 BrCCCCBr 3870 [1,0,0,0,0,0|2,0,1]=4 38 B5R0.2 C#CCCCC 13057 [1,0,0,0,0,0|1,0,1]=3 39 B5R0.2 C#CCCCCl 34956 [1,0,0,0,0,0|2,0,1]=4 40 B5R0.2 C#CCCCO 2025 [1,0,0,0,0,0|2,0,1]=4 41 B5R0.2 C=COCCCl 17316 [1,0,0,0,0,0|3,0,0]=4 42 B5R0.2 CCCC#CO 13063 [1,0,0,0,0,0|0,0,3]=4 43 B5R0.2 CCCCCI 3960 [1,0,0,0,0,0|1,0,1]=3 44 B5R0.2 CCCNCC 10270 [1,0,0,0,0,0|2,0,1]=4 45 B5R0.2 CCOCCBr 12476 [1,0,0,0,0,0|2,0,1]=4 46 B5R0.2 CCOCCCl 1932 [1,0,0,0,0,0|2,0,1]=4 47 B5R0.2 CNCCCN 26279 [1,0,0,0,0,0|2,0,1]=4 48 B5R0.2 CNCCCO 30456 [1,0,0,0,0,0|1,0,2]=4 49 B5R0.2 CNCCNC 31976 [1,0,0,0,0,0|3,0,0]=4 50 B5R0.2 COCCC#N 24839 [1,0,0,0,0,0|2,0,1]=4 51 B5R0.2 COCCC=O 24309 [1,0,0,0,0,0|1,0,0]=2 52 B5R0.2 COCCCBr 11240 [1,0,0,0,0,0|2,0,1]=4 53 B5R0.2 COCCCCl 18632 [1,0,0,0,0,0|2,0,1]=4 54 B5R0.2 COCCCN 16804 [1,0,0,0,0,0|2,0,1]=4 55 B5R0.2 COCCCO 1936 [1,0,0,0,0,0|1,0,2]=4 56 B5R0.2 COCCOC 18652 [1,0,0,0,0,0|3,0,0]=4 57 B5R0.2 ClCCCCBr 36136 [1,0,0,0,0,0|2,0,1]=4 58 B5R0.2 ICCCCI 3842 [1,0,0,0,0,0|2,0,1]=4 59 B5R0.2 N#CCCCBr 28726 [1,0,0,0,0,0|2,0,1]=4 60 B5R0.2 N#CCCCCl 26537 [1,0,0,0,0,0|2,0,1]=4 61 B5R0.2 NCCCCN 25424 [1,0,0,0,0,0|2,0,1]=4 62 B5R0.2 OCCCCCl 17292 [1,0,0,0,0,0|1,0,2]=4 63 B5R0.2 OCCCCCl 23235 [1,0,0,0,0,0|1,0,2]=4 64 B5R0.2 O\C=C\CCO 35113 [1,0,0,0,0,0|1,0,2]=4 65 B5R0.3 C#CC(O)CC 26391 [1,0,0,0,0,0|2,0,1]=4 66 B5R0.3 C=C[C@H](O)CO 19971 [1,0,0,0,0,0|3,0,0]=4 67 B5R0.3 CCC(N)CO 14779 [1,0,0,0,0,0|1,0,2]=4 68 B5R0.3 CC[C@@H](O)CO 14093 [1,0,0,0,0,0|1,0,2]=4 69 B5R0.3 CC[C@H](C)C#N 32183 [1,0,0,0,0,0|1,0,1]=3 70 B5R0.3 CC[C@H](C)CN 16256 [1,0,0,0,0,0|1,0,1]=3 71 B5R0.3 CC[C@H](O)CO 14096 [1,0,0,0,0,0|1,0,2]=4 72 B5R0.3 CO[C@@H](C)CN 17733 [1,0,0,0,0,0|2,0,1]=4 73 B5R0.3 CO[C@@H](C)CN 17747 [1,0,0,0,0,0|2,0,1]=4 74 B5R0.3 CO[C@@H](C)CO 26646 [1,0,0,0,0,0|1,0,2]=4 75 B5R0.3 CO[C@H](C)CN 17734 [1,0,0,0,0,0|2,0,1]=4 76 B5R0.3 CO[C@H](C)CN 17748 [1,0,0,0,0,0|2,0,1]=4 77 B5R0.3 O=CC(Cl)C=O 27131 [1,0,0,0,0,0|2,0,1]=4 78 B5R0.3 O=CC(O)CO 13962 [1,0,0,0,0,0|2,0,0]=3 79 B5R0.3 O=C[C@@H](O)CO 6339 [1,0,0,0,0,0|2,0,0]=3 80 B5R0.3 O=C[C@@H](O)CO 6340 [1,0,0,0,0,0|2,0,0]=3 81 B5R0.3 O=C[C@H](O)CO 6338 [1,0,0,0,0,0|2,0,0]=3 82 B7R0.2 C=CC(C)CC(=O)O 21406 [0,1,0,0,0,0|2,0,1]=4 83 B7R0.2 CC(C)C[C@@H](N)CO 12435 [0,1,0,0,0,0|1,0,2]=4 84 B7R0.2 CC(C)C[C@H](N)CO 25957 [0,1,0,0,0,0|1,0,2]=4 85 B7R0.3 CC(CO)CCCO 25460 [0,1,0,0,0,0|0,0,2]=3 86 B7R0.3 CCCCC(Br)CBr 3891 [0,1,0,0,0,0|2,0,1]=4 87 B7R0.3 CSCC[C@@H](N)CO 12299 [0,1,0,0,0,0|1,0,2]=4 88 B7R0.3 CSCC[C@H](N)CO 25150 [0,1,0,0,0,0|1,0,2]=4 89 B7R0.5 C#CC[C@@H](N)C(=O)O 27328 [0,1,0,0,0,0|1,0,2]=4 90 B7R0.5 C#CC[C@@H](N)C(=O)O 29746 [0,1,0,0,0,0|1,0,2]=4 91 B7R0.5 C#CC[C@H](N)C(=O)O 29745 [0,1,0,0,0,0|1,0,2]=4 92 B7R0.5 C#CC[C@H](N)C(=O)O 30431 [0,1,0,0,0,0|1,0,2]=4 93 B7R0.5 C=CC[C@@H](N)C(=O)O 29739 [0,1,0,0,0,0|1,0,2]=4 94 B7R0.5 C=CC[C@H](N)C(=O)O 29738 [0,1,0,0,0,0|1,0,2]=4 95 B7R0.5 CCCC(C)C(=O)Cl 21794 [0,1,0,0,0,0|0,0,0]=1 96 B7R0.5 CCCC(C)C(=O)O 2465 [0,1,0,0,0,0|0,0,0]=1 97 B7R0.5 CCC[C@H](C)C(=O)O 5642 [0,1,0,0,0,0|0,0,0]=1 98 B7R0.5 CCC[C@H](N)C(=O)O 5727 [0,1,0,0,0,0|1,0,0]=2 99 B7R0.5 CCOC(=S)C(N)=O 24587 [0,1,0,0,0,0|2,0,1]=4 100 B7R0.5 NC(CCO)C(=O)O 13833 [0,1,0,0,0,0|2,0,0]=3 101 B7R0.5 NC(CCS)C(=O)O 19432 [0,1,0,0,0,0|2,0,0]=3 102 B7R0.5 NCCC(N)C(=O)O 13824 [0,1,0,0,0,0|2,0,0]=3 103 B7R0.5 NCCC(N)C(=O)O 14752 [0,1,0,0,0,0|2,0,0]=3 104 B7R0.5 NCCC(O)C(=O)O 23215 [0,1,0,0,0,0|2,0,0]=3 105 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [0,1,0,0,0,0|2,0,0]=3 106 B7R0.5 NCC[C@H](N)C(=O)O 35110 [0,1,0,0,0,0|2,0,0]=3 107 B7R0.5 NCC[C@H](O)C(=O)O 5719 [0,1,0,0,0,0|2,0,0]=3 108 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [0,1,0,0,0,0|2,0,0]=3 109 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [0,1,0,0,0,0|2,0,0]=3 110 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [0,1,0,0,0,0|2,0,0]=3 111 B7R0.5 N[C@H](CCO)C(=O)O 13826 [0,1,0,0,0,0|2,0,0]=3 112 B7R0.5 O=C(Cl)C(Br)CCBr 22805 [0,1,0,0,0,0|2,0,0]=3 113 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [0,1,0,0,0,0|2,0,0]=3 114 B7R0.7 CCCC(N)CCC 12594 [0,1,0,0,0,0|2,0,1]=4 115 B7R0.11 C=CCC(C)(C)C=O 22726 [0,1,0,0,0,0|0,0,2]=3 116 B7R0.11 CCO[C@@](C)(O)CO 25593 [0,1,0,0,0,0|1,0,2]=4 117 B7R0.11 CCO[C@](C)(O)CO 25595 [0,1,0,0,0,0|1,0,2]=4 118 B7R0.12 CNCC(OC)OC 23368 [0,1,0,0,0,0|3,0,0]=4 119 B7R0.12 COCC(OC)OC 12773 [0,1,0,0,0,0|3,0,0]=4 120 B7R1.1 BrCC1CCCC1 3104 [0,0,0,1,0,0|1,0,1]=3 121 B7R1.1 BrCC1CCCO1 6941 [0,0,0,1,0,0|2,0,1]=4 122 B7R1.1 BrCC1CCOC1 24395 [0,0,0,1,0,0|2,0,1]=4 123 B7R1.1 CCN1CCCC1 36488 [0,0,0,1,0,0|2,0,1]=4 124 B7R1.1 CNC1CCNC1 11207 [0,0,0,1,0,0|3,0,0]=4 125 B7R1.1 CNC1CCOC1 15123 [0,0,0,1,0,0|3,0,0]=4 126 B7R1.1 CNC1CCOC1 24384 [0,0,0,1,0,0|3,0,0]=4 127 B7R1.1 CN[C@@H]1CCNC1 11209 [0,0,0,1,0,0|3,0,0]=4 128 B7R1.1 CN[C@@H]1CCOC1 24382 [0,0,0,1,0,0|3,0,0]=4 129 B7R1.1 CN[C@@H]1CCOC1 24386 [0,0,0,1,0,0|3,0,0]=4 130 B7R1.1 CN[C@H]1CCNC1 11208 [0,0,0,1,0,0|3,0,0]=4 131 B7R1.1 CN[C@H]1CCOC1 24380 [0,0,0,1,0,0|3,0,0]=4 132 B7R1.1 CN[C@H]1CCOC1 24385 [0,0,0,1,0,0|3,0,0]=4 133 B7R1.1 COC1CCNC1 19858 [0,0,0,1,0,0|3,0,0]=4 134 B7R1.1 CO[C@@H]1CCNC1 14802 [0,0,0,1,0,0|3,0,0]=4 135 B7R1.1 CO[C@H]1CCNC1 14801 [0,0,0,1,0,0|3,0,0]=4 136 B7R1.1 ClCC1CCCO1 7061 [0,0,0,1,0,0|2,0,1]=4 137 B7R1.1 N#CC1CCCC1 28731 [0,0,0,1,0,0|1,0,1]=3 138 B7R1.1 N#CC1CCCN1 9421 [0,0,0,1,0,0|2,0,1]=4 139 B7R1.1 N#CC1CCNC1 23030 [0,0,0,1,0,0|2,0,1]=4 140 B7R1.1 N#CC1CCOC1 35991 [0,0,0,1,0,0|2,0,1]=4 141 B7R1.1 NCC1CCCO1 6998 [0,0,0,1,0,0|2,0,1]=4 142 B7R1.1 NCC1CCNC1 11185 [0,0,0,1,0,0|2,0,1]=4 143 B7R1.1 NC[C@@H]1CCCO1 14101 [0,0,0,1,0,0|2,0,1]=4 144 B7R1.1 NC[C@@H]1CCCO1 17261 [0,0,0,1,0,0|2,0,1]=4 145 B7R1.1 NC[C@@H]1CCNC1 11186 [0,0,0,1,0,0|2,0,1]=4 146 B7R1.1 NC[C@@H]1CCOC1 20493 [0,0,0,1,0,0|2,0,1]=4 147 B7R1.1 NC[C@H]1CCCN1 16320 [0,0,0,1,0,0|2,0,1]=4 148 B7R1.1 NC[C@H]1CCCO1 7001 [0,0,0,1,0,0|2,0,1]=4 149 B7R1.1 NC[C@H]1CCNC1 11187 [0,0,0,1,0,0|2,0,1]=4 150 B7R1.1 NC[C@H]1CCOC1 20502 [0,0,0,1,0,0|2,0,1]=4 151 B7R1.1 NNC1CCCC1 16307 [0,0,0,1,0,0|2,0,0]=3 152 B7R1.1 O=CC1CCCC1 27475 [0,0,0,1,0,0|0,0,0]=1 153 B7R1.1 O=CC1CCCO1 27177 [0,0,0,1,0,0|1,0,0]=2 154 B7R1.1 OCC1CCCC1 3097 [0,0,0,1,0,0|0,0,2]=3 155 B7R1.1 OCC1CCCO1 7086 [0,0,0,1,0,0|1,0,2]=4 156 B7R1.1 OCC1CCNC1 15733 [0,0,0,1,0,0|1,0,2]=4 157 B7R1.1 OCC1CCNC1 15883 [0,0,0,1,0,0|1,0,2]=4 158 B7R1.1 OCC1CCOC1 20510 [0,0,0,1,0,0|1,0,2]=4 159 B7R1.1 OC[C@@H]1CCCN1 6910 [0,0,0,1,0,0|1,0,2]=4 160 B7R1.1 OC[C@@H]1CCCO1 26288 [0,0,0,1,0,0|1,0,2]=4 161 B7R1.1 OC[C@@H]1CCNC1 18724 [0,0,0,1,0,0|1,0,2]=4 162 B7R1.1 OC[C@H]1CCCN1 6912 [0,0,0,1,0,0|1,0,2]=4 163 B7R1.1 OC[C@H]1CCCO1 26287 [0,0,0,1,0,0|1,0,2]=4 164 B7R1.1 OC[C@H]1CCNC1 18723 [0,0,0,1,0,0|1,0,2]=4 165 B7R1.3 BrC1=CCCCC1 29716 [0,0,0,1,0,0|2,0,1]=4 166 B7R1.3 BrC1CCCCN1 6734 [0,0,0,1,0,0|3,0,0]=4 167 B7R1.3 BrC1CCCNC1 6733 [0,0,0,1,0,0|2,0,1]=4 168 B7R1.3 CC1CCCCN1 7704 [0,0,0,1,0,0|2,0,0]=3 169 B7R1.3 CC1CCCNC1 7705 [0,0,0,1,0,0|1,0,1]=3 170 B7R1.3 CC1CCNCC1 7707 [0,0,0,1,0,0|2,0,1]=4 171 B7R1.3 CC1CNCCN1 8560 [0,0,0,1,0,0|2,0,1]=4 172 B7R1.3 CC1CNCCO1 14222 [0,0,0,1,0,0|2,0,1]=4 173 B7R1.3 CC1COCCN1 14221 [0,0,0,1,0,0|1,0,2]=4 174 B7R1.3 CC1COCCN1 17245 [0,0,0,1,0,0|1,0,2]=4 175 B7R1.3 CN1CCCCC1 7703 [0,0,0,1,0,0|2,0,1]=4 176 B7R1.3 C[C@@H]1CCCCN1 14248 [0,0,0,1,0,0|2,0,0]=3 177 B7R1.3 C[C@@H]1CNCCN1 13111 [0,0,0,1,0,0|2,0,1]=4 178 B7R1.3 C[C@@H]1CNCCN1 15034 [0,0,0,1,0,0|2,0,1]=4 179 B7R1.3 C[C@@H]1CNCCO1 15013 [0,0,0,1,0,0|2,0,1]=4 180 B7R1.3 C[C@@H]1CNCCO1 17029 [0,0,0,1,0,0|2,0,1]=4 181 B7R1.3 C[C@@H]1COCCN1 11363 [0,0,0,1,0,0|1,0,2]=4 182 B7R1.3 C[C@@H]1COCCN1 17244 [0,0,0,1,0,0|1,0,2]=4 183 B7R1.3 C[C@H]1CCCCN1 15597 [0,0,0,1,0,0|2,0,0]=3 184 B7R1.3 C[C@H]1CNCCN1 15035 [0,0,0,1,0,0|2,0,1]=4 185 B7R1.3 C[C@H]1CNCCO1 11359 [0,0,0,1,0,0|2,0,1]=4 186 B7R1.3 C[C@H]1CNCCO1 17028 [0,0,0,1,0,0|2,0,1]=4 187 B7R1.3 C[C@H]1COCCN1 11364 [0,0,0,1,0,0|1,0,2]=4 188 B7R1.3 C[C@H]1COCCN1 17226 [0,0,0,1,0,0|1,0,2]=4 189 B7R1.3 ClC1CCCCN1 6738 [0,0,0,1,0,0|3,0,0]=4 190 B7R1.3 FC1CCCNC1 24370 [0,0,0,1,0,0|2,0,1]=4 191 B7R1.3 F[C@@H]1CCCNC1 24371 [0,0,0,1,0,0|2,0,1]=4 192 B7R1.3 F[C@H]1CCCNC1 24372 [0,0,0,1,0,0|2,0,1]=4 193 B7R1.3 NC1CCCCN1 6729 [0,0,0,1,0,0|3,0,0]=4 194 B7R1.3 NC1CCCNC1 6731 [0,0,0,1,0,0|2,0,1]=4 195 B7R1.3 NC1CCCNC1 6755 [0,0,0,1,0,0|2,0,1]=4 196 B7R1.3 NC1CCCOC1 20424 [0,0,0,1,0,0|1,0,2]=4 197 B7R1.3 N[C@@H]1CCCNC1 3013 [0,0,0,1,0,0|2,0,1]=4 198 B7R1.3 N[C@@H]1CCCOC1 19625 [0,0,0,1,0,0|1,0,2]=4 199 B7R1.3 N[C@@H]1CCCOC1 22289 [0,0,0,1,0,0|1,0,2]=4 200 B7R1.3 N[C@H]1CCCNC1 11476 [0,0,0,1,0,0|2,0,1]=4 201 B7R1.3 N[C@H]1CCCOC1 19623 [0,0,0,1,0,0|1,0,2]=4 202 B7R1.3 N[C@H]1CCCOC1 22290 [0,0,0,1,0,0|1,0,2]=4 203 B7R1.3 OC1CCCCN1 6787 [0,0,0,1,0,0|3,0,0]=4 204 B7R1.3 OC1CCCNC1 6782 [0,0,0,1,0,0|2,0,1]=4 205 B7R1.3 OC1CCCNC1 6818 [0,0,0,1,0,0|2,0,1]=4 206 B7R1.3 OC1CCCOC1 20064 [0,0,0,1,0,0|1,0,2]=4 207 B7R1.3 O[C@@H]1CCCNC1 11310 [0,0,0,1,0,0|2,0,1]=4 208 B7R1.3 O[C@@H]1CCCNC1 24363 [0,0,0,1,0,0|2,0,1]=4 209 B7R1.3 O[C@@H]1CCCOC1 24398 [0,0,0,1,0,0|1,0,2]=4 210 B7R1.3 O[C@H]1CCCNC1 11309 [0,0,0,1,0,0|2,0,1]=4 211 B7R1.3 O[C@H]1CCCNC1 24364 [0,0,0,1,0,0|2,0,1]=4 212 B7R1.3 O[C@H]1CCCOC1 24399 [0,0,0,1,0,0|1,0,2]=4 213 B7R1.4 BrC1=C(Br)CCC1 13714 [0,0,0,1,0,0|2,0,1]=4 214 B7R1.4 CC1CCNC1=O 18075 [0,0,0,1,0,0|1,0,0]=2 215 B7R1.4 CC1OCCC1=O 7120 [0,0,0,1,0,0|1,0,0]=2 216 B7R1.4 CC1OCCC1S 9972 [0,0,0,1,0,0|1,1,1]=4 217 B7R1.4 CN1CCCC1=O 17618 [0,0,0,1,0,0|1,0,0]=2 218 B7R1.4 NC1CCOC1=O 6982 [0,0,0,1,0,0|2,0,0]=3 219 B7R1.4 NC1CCSC1=O 26584 [0,0,0,1,0,0|2,0,0]=3 220 B7R1.4 NN1CCCC1=O 26204 [0,0,0,1,0,0|2,0,0]=3 221 B7R1.4 N[C@@H]1CCC[C@H]1O 11874 [0,0,0,1,0,0|1,0,2]=4 222 B7R1.4 N[C@@H]1CCNC1=O 24096 [0,0,0,1,0,0|2,0,0]=3 223 B7R1.4 N[C@@H]1CCOC1=O 14743 [0,0,0,1,0,0|2,0,0]=3 224 B7R1.4 N[C@@H]1CONC1=O 5763 [0,0,0,1,0,0|3,0,0]=4 225 B7R1.4 N[C@H]1CCC[C@@H]1O 27232 [0,0,0,1,0,0|1,0,2]=4 226 B7R1.4 N[C@H]1CCOC1=O 13830 [0,0,0,1,0,0|2,0,0]=3 227 B7R1.4 O=C1NCC[C@@H]1O 26213 [0,0,0,1,0,0|2,0,0]=3 228 B7R1.4 O=C1OCCC1Br 10714 [0,0,0,1,0,0|2,0,0]=3 229 B7R1.6 COCC1CNC1 26682 [0,0,0,1,0,0|2,0,1]=4 230 B7R1.10 N[C@H]1C[C@@H](CO)C1 26630 [0,0,0,1,0,0|1,0,2]=4 231 B7R1.25 CC1(C=O)COC1 24599 [0,0,0,1,0,0|1,0,0]=2 232 B7R1.25 CC1(CN)COC1 24311 [0,0,0,1,0,0|2,0,1]=4 233 B7R1.25 CC1(CO)COC1 14170 [0,0,0,1,0,0|1,0,2]=4 234 B7R1.25 COC1(C)CNC1 31879 [0,0,0,1,0,0|3,0,0]=4 235 B4R0.1 C=C(C)CCl 20429 [2,0,0,0,0,0|1,0,1]=4 236 B4R0.1 CC(=O)CBr 24199 [2,0,0,0,0,0|1,0,1]=4 237 B4R0.1 CC(C)=CBr 29713 [2,0,0,0,0,0|1,0,1]=4 238 B4R0.1 CC(C)CI 3951 [2,0,0,0,0,0|1,0,1]=4 239 B4R0.1 CC(C)NN 26972 [2,0,0,0,0,0|2,0,0]=4 240 B4R0.1 CC(O)CBr 12555 [2,0,0,0,0,0|1,0,1]=4 241 B4R0.1 CC=C(C)C 2026 [2,0,0,0,0,0|1,0,1]=4 242 B4R0.1 CCC(C)Br 3753 [2,0,0,0,0,0|1,0,0]=3 243 B4R0.1 CCC(C)I 3940 [2,0,0,0,0,0|1,0,0]=3 244 B4R0.1 CCC(C)O 6718 [2,0,0,0,0,0|0,0,1]=3 245 B4R0.1 CCC([NH-])=O 10938 [2,0,0,0,0,0|1,0,1]=4 246 B4R0.1 CCN(C)C 10322 [2,0,0,0,0,0|1,0,1]=4 247 B4R0.1 CCS(=O)[O-] 24643 [2,0,0,0,0,0|2,0,0]=4 248 B4R0.1 CC[C@@H](C)N 6741 [2,0,0,0,0,0|1,0,0]=3 249 B4R0.1 CC[C@@H](C)O 6717 [2,0,0,0,0,0|0,0,1]=3 250 B4R0.1 CC[C@H](C)N 6743 [2,0,0,0,0,0|1,0,0]=3 251 B4R0.1 CN(C)C=O 23341 [2,0,0,0,0,0|1,0,0]=3 252 B4R0.1 CNC(C)C 10279 [2,0,0,0,0,0|1,0,1]=4 253 B4R0.1 C[C@@H](Cl)CO 8287 [2,0,0,0,0,0|2,0,0]=4 254 B4R0.1 C[C@@H](N)CN 29215 [2,0,0,0,0,0|2,0,0]=4 255 B4R0.1 C[C@@H](N)CO 9884 [2,0,0,0,0,0|2,0,0]=4 256 B4R0.1 C[C@@H](O)CBr 23955 [2,0,0,0,0,0|1,0,1]=4 257 B4R0.1 C[C@@H](O)CCl 14071 [2,0,0,0,0,0|1,0,1]=4 258 B4R0.1 C[C@@H](O)CI 23956 [2,0,0,0,0,0|1,0,1]=4 259 B4R0.1 C[C@@H](O)CN 5721 [2,0,0,0,0,0|1,0,1]=4 260 B4R0.1 C[C@@H](O)CO 5857 [2,0,0,0,0,0|1,0,1]=4 261 B4R0.1 C[C@H](Cl)CO 8285 [2,0,0,0,0,0|2,0,0]=4 262 B4R0.1 C[C@H](N)CN 15232 [2,0,0,0,0,0|2,0,0]=4 263 B4R0.1 C[C@H](N)CO 5710 [2,0,0,0,0,0|2,0,0]=4 264 B4R0.1 C[C@H](O)CBr 20478 [2,0,0,0,0,0|1,0,1]=4 265 B4R0.1 C[C@H](O)CCl 14072 [2,0,0,0,0,0|1,0,1]=4 266 B4R0.1 C[C@H](O)CN 5720 [2,0,0,0,0,0|1,0,1]=4 267 B4R0.1 C[C@H](O)CO 5853 [2,0,0,0,0,0|1,0,1]=4 268 B4R0.1 [C-]#[N+]C(C)C 29396 [2,0,0,0,0,0|2,0,0]=4 269 B4R0.2 C=CCCN 10268 [2,0,0,0,0,0|1,0,1]=4 270 B4R0.2 C=CCCN 36002 [2,0,0,0,0,0|1,0,1]=4 271 B4R0.2 C=CCCO 18909 [2,0,0,0,0,0|1,0,1]=4 272 B4R0.2 C=COCC 18645 [2,0,0,0,0,0|1,0,1]=4 273 B4R0.2 CCCCBr 3752 [2,0,0,0,0,0|1,0,0]=3 274 B4R0.2 CCCCI 3939 [2,0,0,0,0,0|1,0,0]=3 275 B4R0.2 CCN=C=O 18636 [2,0,0,0,0,0|1,0,1]=4 276 B4R0.2 CCNCC 14036 [2,0,0,0,0,0|1,0,0]=3 277 B4R0.2 CCNCC 17237 [2,0,0,0,0,0|1,0,0]=3 278 B4R0.2 CCOCCl 18683 [2,0,0,0,0,0|2,0,0]=4 279 B4R0.2 CC[B+]CC 26091 [2,0,0,0,0,0|1,0,0]=3 280 B4R0.2 CNCCCl 35179 [2,0,0,0,0,0|2,0,0]=4 281 B4R0.2 CNCCN 4020 [2,0,0,0,0,0|2,0,0]=4 282 B4R0.2 COCCBr 2138 [2,0,0,0,0,0|2,0,0]=4 283 B4R0.2 COCCCl 1911 [2,0,0,0,0,0|2,0,0]=4 284 B4R0.2 COCCO 35138 [2,0,0,0,0,0|1,0,1]=4 285 B4R0.2 CSCCCl 35891 [2,0,0,0,0,0|2,0,0]=4 286 B4R0.2 CSCCN 19131 [2,0,0,0,0,0|2,0,0]=4 287 B4R0.2 CSCCO 10846 [2,0,0,0,0,0|1,0,1]=4 288 B4R0.2 C\C=C\CC 19602 [2,0,0,0,0,0|0,0,2]=4 289 B4R0.2 ICCCI 3858 [2,0,0,0,0,0|2,0,0]=4 290 B4R0.2 N#CCC=O 18435 [2,0,0,0,0,0|1,0,1]=4 291 B4R0.2 NCCCBr 18801 [2,0,0,0,0,0|2,0,0]=4 292 B4R0.2 NCCCN 10839 [2,0,0,0,0,0|2,0,0]=4 293 B6R0.2 CC(C)[NH2+]C(C)C 30286 [1,1,0,0,0,0|1,0,1]=4 294 B6R0.2 CC(N)CN(C)C 21318 [1,1,0,0,0,0|1,0,1]=4 295 B6R0.2 CC(O)CC(=O)O 13860 [1,1,0,0,0,0|1,0,1]=4 296 B6R0.2 C[C@@H](N)CC(=O)O 30087 [1,1,0,0,0,0|1,0,1]=4 297 B6R0.2 C[C@@H](O)C[C@@H](C)O 6726 [1,1,0,0,0,0|0,0,1]=3 298 B6R0.2 C[C@H](N)CC(=O)O 13856 [1,1,0,0,0,0|1,0,1]=4 299 B6R0.2 C[C@H](N)CN(C)C 31826 [1,1,0,0,0,0|1,0,1]=4 300 B6R0.2 C[C@H](O)C[C@H](C)O 6728 [1,1,0,0,0,0|0,0,1]=3 301 B6R0.3 CC(C)[C@@H](N)CO 5789 [1,1,0,0,0,0|1,0,1]=4 302 B6R0.3 CC(C)[C@H](N)CO 5790 [1,1,0,0,0,0|1,0,1]=4 303 B6R0.3 CCC(Br)C(=O)O 14564 [1,1,0,0,0,0|1,0,1]=4 304 B6R0.3 CCC(N)C(=O)O 27168 [1,1,0,0,0,0|1,0,1]=4 305 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [1,1,0,0,0,0|1,0,1]=4 306 B6R0.3 CC[C@@H](C)C(=O)O 32186 [1,1,0,0,0,0|1,0,1]=4 307 B6R0.3 CC[C@@H](N)C(=O)O 13431 [1,1,0,0,0,0|1,0,1]=4 308 B6R0.3 CC[C@@H](N)C(=O)O 15607 [1,1,0,0,0,0|1,0,1]=4 309 B6R0.3 CC[C@H](Br)C(=O)O 8279 [1,1,0,0,0,0|1,0,1]=4 310 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|1,0,1]=4 311 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|1,0,1]=4 312 B6R0.3 CC[C@H](N)C(=O)O 16473 [1,1,0,0,0,0|1,0,1]=4 313 B6R0.3 CC[C@H](N)C(=O)O 16477 [1,1,0,0,0,0|1,0,1]=4 314 B6R0.3 CC[C@H](N)C(N)=O 28166 [1,1,0,0,0,0|1,0,1]=4 315 B6R0.3 CC[C@H](N)C(N)=O 5725 [1,1,0,0,0,0|1,0,1]=4 316 B6R0.3 CC[C@H](O)C(=O)O 8265 [1,1,0,0,0,0|1,0,1]=4 317 B6R0.4 C=C(C)CNCC 10272 [1,1,0,0,0,0|0,0,1]=3 318 B6R0.4 CC(=O)CCCCl 17207 [1,1,0,0,0,0|0,0,1]=3 319 B6R0.4 CC(=O)NCCN 19141 [1,1,0,0,0,0|1,0,1]=4 320 B6R0.4 CC(=O)OCCBr 19081 [1,1,0,0,0,0|1,0,1]=4 321 B6R0.4 CC(Br)CCCBr 12546 [1,1,0,0,0,0|1,0,0]=3 322 B6R0.4 CC(C)NCCN 8612 [1,1,0,0,0,0|1,0,1]=4 323 B6R0.4 CCCCC(=O)Cl 21358 [1,1,0,0,0,0|1,0,1]=4 324 B6R0.4 CCCCC(=O)[O-] 27064 [1,1,0,0,0,0|1,0,1]=4 325 B6R0.4 CCCC[C@@H](C)N 6753 [1,1,0,0,0,0|1,0,0]=3 326 B6R0.4 CCCC[C@@H](C)O 6730 [1,1,0,0,0,0|0,0,1]=3 327 B6R0.4 CCCC[C@H](C)N 6750 [1,1,0,0,0,0|1,0,0]=3 328 B6R0.4 CCCC[C@H](C)O 6732 [1,1,0,0,0,0|0,0,1]=3 329 B6R0.4 CCNCC(=O)O 23122 [1,1,0,0,0,0|1,0,1]=4 330 B6R0.4 CC\C=C\C(C)=O 32068 [1,1,0,0,0,0|0,0,2]=4 331 B6R0.4 CN(C)CCCCl 20698 [1,1,0,0,0,0|1,0,1]=4 332 B6R0.4 CNCCC(C)C 16229 [1,1,0,0,0,0|0,0,1]=3 333 B6R0.4 COCCC(O)Br 10478 [1,1,0,0,0,0|1,0,1]=4 334 B6R0.4 O=C(Cl)CCCCl 32347 [1,1,0,0,0,0|1,0,1]=4 335 B6R0.4 O=C(O)CCCBr 3754 [1,1,0,0,0,0|1,0,1]=4 336 B6R0.4 O=C(O)CCCS 36247 [1,1,0,0,0,0|1,0,1]=4 337 B6R0.5 CC(C)(C)CCO 3096 [1,1,0,0,0,0|1,0,1]=4 338 B6R0.5 CCCP(=O)(O)O 35052 [1,1,0,0,0,0|2,0,0]=4 339 B6R0.5 CCCS(=O)(=O)Cl 24570 [1,1,0,0,0,0|2,0,0]=4 340 B6R0.5 CS(=O)(=O)CCN 35369 [1,1,0,0,0,0|2,0,0]=4 341 B6R0.6 BrCCCCCBr 3909 [1,1,0,0,0,0|1,0,1]=4 342 B6R0.6 C#CCCCCC 13058 [1,1,0,0,0,0|1,0,1]=4 343 B6R0.6 C#CCCCCO 13078 [1,1,0,0,0,0|1,0,1]=4 344 B6R0.6 CCCCCC=O 3077 [1,1,0,0,0,0|0,0,0]=2 345 B6R0.6 CCCCCCBr 3776 [1,1,0,0,0,0|1,0,1]=4 346 B6R0.6 CCCCCCI 3945 [1,1,0,0,0,0|1,0,1]=4 347 B6R0.6 CCCCNCC 10254 [1,1,0,0,0,0|1,0,1]=4 348 B6R0.6 CCCCOCC 12525 [1,1,0,0,0,0|1,0,1]=4 349 B6R0.6 CCCOCCCl 14348 [1,1,0,0,0,0|1,0,1]=4 350 B6R0.6 CCC\C=C\CO 18917 [1,1,0,0,0,0|0,0,2]=4 351 B6R0.6 CCOCCC#N 24829 [1,1,0,0,0,0|1,0,1]=4 352 B6R0.6 CCOCCCO 1937 [1,1,0,0,0,0|0,0,2]=4 353 B6R0.6 COCCCCCl 1935 [1,1,0,0,0,0|1,0,1]=4 354 B6R0.6 COCCCCO 1938 [1,1,0,0,0,0|0,0,2]=4 355 B6R0.6 ClCCCCCBr 15271 [1,1,0,0,0,0|1,0,1]=4 356 B6R0.6 ICCCCCI 3853 [1,1,0,0,0,0|1,0,1]=4 357 B6R0.6 N#CCCCCBr 26949 [1,1,0,0,0,0|1,0,1]=4 358 B6R0.6 N#CCCCCCl 25473 [1,1,0,0,0,0|1,0,1]=4 359 B6R0.6 O=CCCCCCl 27418 [1,1,0,0,0,0|0,0,0]=2 360 B6R0.6 OCCCCCBr 22989 [1,1,0,0,0,0|0,0,2]=4 361 B6R0.9 C=CC(OC)OC 23316 [1,1,0,0,0,0|2,0,0]=4 362 B8R0.2 CCC(C)C(N)C(=O)O 12389 [0,2,0,0,0,0|1,0,0]=3 363 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O 17263 [0,2,0,0,0,0|1,0,0]=3 364 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 15615 [0,2,0,0,0,0|1,0,0]=3 365 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 12311 [0,2,0,0,0,0|1,0,0]=3 366 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 21625 [0,2,0,0,0,0|1,0,0]=3 367 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O 34990 [0,2,0,0,0,0|1,0,0]=3 368 B8R0.2 CO[C@@H](C)[C@@H](N)C(=O)O 35398 [0,2,0,0,0,0|2,0,0]=4 369 B8R0.2 CO[C@@H](C)[C@H](N)C(=O)O 20963 [0,2,0,0,0,0|2,0,0]=4 370 B8R0.2 C[C@@H](O)[C@@H](O)[C@@H](O)C=O 10776 [0,2,0,0,0,0|1,0,0]=3 371 B8R0.2 O=C(O)[C@H](O)[C@@H](O)CO 18483 [0,2,0,0,0,0|2,0,0]=4 372 B8R0.2 O=C([O-])[C@H](O)[C@@H](O)CO 21064 [0,2,0,0,0,0|2,0,0]=4 373 B8R0.5 CCN\C(C)=C\C(C)=O 12816 [0,2,0,0,0,0|1,0,1]=4 374 B8R0.5 COCC(C)OC(C)=O 4049 [0,2,0,0,0,0|1,0,0]=3 375 B8R0.23 CC(=O)N[C@@H](C)C(=O)O 12857 [0,2,0,0,0,0|1,0,1]=4 376 B8R0.23 CC(=O)N[C@H](C)C(=O)O 12867 [0,2,0,0,0,0|1,0,1]=4 377 B8R0.23 CC(=O)O[C@@H](C)C(=O)Cl 26970 [0,2,0,0,0,0|1,0,1]=4 378 B8R0.23 CC(=O)O[C@@H](C)C(=O)O 27148 [0,2,0,0,0,0|1,0,1]=4 379 B8R0.23 CC(C)CC(N)C(=O)O 26534 [0,2,0,0,0,0|1,0,0]=3 380 B8R0.23 CC(C)CC(O)C(=O)O 22723 [0,2,0,0,0,0|1,0,0]=3 381 B8R0.23 CC(C)C[C@@H](N)C(=O)O 12374 [0,2,0,0,0,0|1,0,0]=3 382 B8R0.23 CC(C)C[C@H](F)C(=O)O 10708 [0,2,0,0,0,0|1,0,0]=3 383 B8R0.23 CC(C)C[C@H](N)C(=O)O 13183 [0,2,0,0,0,0|1,0,0]=3 384 B8R0.23 CC(C)C[C@H](N)C(N)=O 13171 [0,2,0,0,0,0|1,0,0]=3 385 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [0,2,0,0,0,0|1,0,0]=3 386 B8R0.34 C#CC(C)(O)CC(C)C 35428 [0,2,0,0,0,0|1,0,1]=4 387 B8R0.3 CCC[C@H](N)C(=O)OC 10951 [0,2,0,0,0,0|1,0,0]=3 388 B8R0.3 O=CC[C@@H](O)[C@@H](O)CO 23084 [0,2,0,0,0,0|2,0,0]=4 389 B8R0.3 O=CC[C@H](O)[C@H](O)CO 14148 [0,2,0,0,0,0|2,0,0]=4 390 B8R0.8 CCCC[C@@H](N)C(=O)O 27353 [0,2,0,0,0,0|1,0,0]=3 391 B8R0.8 CCCC[C@H](N)C(=O)O 21410 [0,2,0,0,0,0|1,0,0]=3 392 B8R0.8 CSCCC(N)C(=O)O 20205 [0,2,0,0,0,0|1,0,0]=3 393 B8R0.8 CSCC[C@H](N)C(=O)O 14349 [0,2,0,0,0,0|1,0,0]=3 394 B8R0.8 CSCC[C@H](N)C(=O)O 18503 [0,2,0,0,0,0|1,0,0]=3 395 B8R0.8 C[Se]CC[C@H](N)C(=O)O 13834 [0,2,0,0,0,0|1,0,0]=3 396 B8R0.8 NCCCC(N)C(=O)O 36401 [0,2,0,0,0,0|1,0,0]=3 397 B8R0.8 NCCC[C@@H](N)C(=O)O 12441 [0,2,0,0,0,0|1,0,0]=3 398 B8R0.8 NCCC[C@H](N)C(=O)O 13024 [0,2,0,0,0,0|1,0,0]=3 399 B8R0.8 NCCC[C@H](N)C(=O)O 21979 [0,2,0,0,0,0|1,0,0]=3 400 B8R0.9 CN(C)CCN(C)C=O 36059 [0,2,0,0,0,0|1,0,0]=3 401 B8R0.12 C=CCC(C)(C)C(=O)O 12797 [0,2,0,0,0,0|0,0,2]=4 402 B8R0.12 C=CC[C@@](C)(N)C(=O)O 30177 [0,2,0,0,0,0|0,0,2]=4 403 B8R0.12 C=CC[C@](C)(N)C(=O)O 30178 [0,2,0,0,0,0|0,0,2]=4 404 B8R0.12 CC(C)(CCN)C(=O)O 33781 [0,2,0,0,0,0|1,0,0]=3 405 B6R1.2 BrC1=CCCC1 29715 [1,0,0,1,0,0|1,0,1]=4 406 B6R1.2 BrC1CCOC1 26260 [1,0,0,1,0,0|2,0,0]=4 407 B6R1.2 CC1=NCCC1 9412 [1,0,0,1,0,0|1,0,1]=4 408 B6R1.2 CC1CCCN1 11112 [1,0,0,1,0,0|1,0,0]=3 409 B6R1.2 CC1CCCN1 9410 [1,0,0,1,0,0|1,0,0]=3 410 B6R1.2 CC1CCCO1 10841 [1,0,0,1,0,0|0,0,1]=3 411 B6R1.2 CC1CCCS1 12832 [1,0,0,1,0,0|0,1,0]=3 412 B6R1.2 CC1CCNC1 19859 [1,0,0,1,0,0|1,0,1]=4 413 B6R1.2 CN1CCCC1 11143 [1,0,0,1,0,0|1,0,1]=4 414 B6R1.2 C[C@@H]1CCCN1 11117 [1,0,0,1,0,0|1,0,0]=3 415 B6R1.2 C[C@@H]1CCCN1 15593 [1,0,0,1,0,0|1,0,0]=3 416 B6R1.2 C[C@H]1CCCN1 11115 [1,0,0,1,0,0|1,0,0]=3 417 B6R1.2 C[C@H]1CCCN1 15594 [1,0,0,1,0,0|1,0,0]=3 418 B6R1.2 F[C@H]1CCNC1 35776 [1,0,0,1,0,0|2,0,0]=4 419 B6R1.2 NC1CCNC1 20096 [1,0,0,1,0,0|2,0,0]=4 420 B6R1.2 NC1CCNC1 30371 [1,0,0,1,0,0|2,0,0]=4 421 B6R1.2 NC1CCNC1 9196 [1,0,0,1,0,0|2,0,0]=4 422 B6R1.2 NC1CCOC1 20203 [1,0,0,1,0,0|2,0,0]=4 423 B6R1.2 NC1CCOC1 24733 [1,0,0,1,0,0|2,0,0]=4 424 B6R1.2 NN1CCCC1 4032 [1,0,0,1,0,0|2,0,0]=4 425 B6R1.2 NN1CCCC1 9801 [1,0,0,1,0,0|2,0,0]=4 426 B6R1.2 N[C@@H]1CCNC1 5728 [1,0,0,1,0,0|2,0,0]=4 427 B6R1.2 N[C@@H]1CCNC1 5730 [1,0,0,1,0,0|2,0,0]=4 428 B6R1.2 N[C@@H]1CCOC1 12612 [1,0,0,1,0,0|2,0,0]=4 429 B6R1.2 N[C@@H]1CCOC1 15496 [1,0,0,1,0,0|2,0,0]=4 430 B6R1.2 N[C@H]1CCNC1 11156 [1,0,0,1,0,0|2,0,0]=4 431 B6R1.2 N[C@H]1CCNC1 5729 [1,0,0,1,0,0|2,0,0]=4 432 B6R1.2 N[C@H]1CCOC1 15126 [1,0,0,1,0,0|2,0,0]=4 433 B6R1.2 O=C1CCCC1 30304 [1,0,0,1,0,0|0,0,1]=3 434 B6R1.2 O=C1CCCN1 19110 [1,0,0,1,0,0|1,0,1]=4 435 B6R1.2 O=C1CCNC1 21931 [1,0,0,1,0,0|1,0,1]=4 436 B6R1.2 O=C1CCOC1 15127 [1,0,0,1,0,0|1,0,1]=4 437 B6R1.2 O=C1CCSC1 5575 [1,0,0,1,0,0|1,0,1]=4 438 B6R1.2 O=S1CCCC1 12544 [1,0,0,1,0,0|1,0,0]=3 439 B6R1.2 OC1CCCC1 20387 [1,0,0,1,0,0|0,0,1]=3 440 B6R1.2 OC1CCNC1 11118 [1,0,0,1,0,0|1,0,1]=4 441 B6R1.2 OC1CCNC1 17435 [1,0,0,1,0,0|1,0,1]=4 442 B6R1.2 O[C@@H]1CCNC1 7469 [1,0,0,1,0,0|1,0,1]=4 443 B6R1.2 O[C@@H]1CCOC1 11341 [1,0,0,1,0,0|1,0,1]=4 444 B6R1.2 O[C@@H]1CCOC1 7071 [1,0,0,1,0,0|1,0,1]=4 445 B6R1.2 O[C@H]1CCNC1 14064 [1,0,0,1,0,0|1,0,1]=4 446 B6R1.2 O[C@H]1CCNC1 15695 [1,0,0,1,0,0|1,0,1]=4 447 B6R1.2 O[C@H]1CCNC1 8981 [1,0,0,1,0,0|1,0,1]=4 448 B6R1.2 O[C@H]1CCOC1 16209 [1,0,0,1,0,0|1,0,1]=4 449 B6R1.3 COC[C@@H]1CO1 5856 [1,0,0,1,0,0|1,0,1]=4 450 B6R1.3 COC[C@H]1CO1 5851 [1,0,0,1,0,0|1,0,1]=4 451 B6R1.3 OCCC1CC1 28819 [1,0,0,1,0,0|1,0,1]=4 452 B6R1.5 NC1CC(=O)C1 16442 [1,0,0,1,0,0|1,0,1]=4 453 B6R1.10 CC1(C)CNC1 30379 [1,0,0,1,0,0|1,0,1]=4 454 B6R1.10 CC1(N)COC1 14416 [1,0,0,1,0,0|2,0,0]=4 455 B6R1.10 CC1(N)COC1 23160 [1,0,0,1,0,0|2,0,0]=4 456 B6R1.10 O=S1(=O)CCC1 25943 [1,0,0,1,0,0|2,0,0]=4 457 B6R1.11 CC(=O)C1CC1 16205 [1,0,0,1,0,0|0,0,1]=3 458 B6R1.11 NC(=O)C1CC1 21401 [1,0,0,1,0,0|1,0,1]=4 459 B6R1.11 O=C(Cl)C1CC1 10555 [1,0,0,1,0,0|1,0,1]=4 460 B6R1.11 O=C(O)C1CC1 10557 [1,0,0,1,0,0|1,0,1]=4 461 B6R1.1 C1=COCCC1 9508 [1,0,0,1,0,0|0,0,2]=4 462 B6R1.1 C1CCNCC1 21964 [1,0,0,1,0,0|1,0,1]=4 463 B6R1.1 C1CCNCC1 7701 [1,0,0,1,0,0|1,0,1]=4 464 B6R1.1 C1CCOCC1 9509 [1,0,0,1,0,0|0,0,2]=4 465 B6R1.1 C1CCSCC1 10562 [1,0,0,1,0,0|0,1,1]=4 466 B6R1.6 BrCC1CCC1 23272 [1,0,0,1,0,0|1,0,1]=4 467 B6R1.6 N#CC1CCC1 25445 [1,0,0,1,0,0|1,0,1]=4 468 B6R1.6 NCC1CCC1 21304 [1,0,0,1,0,0|1,0,1]=4 469 B6R1.6 O=CC1CCC1 23840 [1,0,0,1,0,0|0,0,0]=2 470 B6R1.6 OCC1CCC1 23465 [1,0,0,1,0,0|0,0,2]=4 471 B8R1.4 CC1CCNC(C)C1 6757 [0,1,0,1,0,0|1,0,1]=4 472 B8R1.4 CC1CNCC(C)C1 7709 [0,1,0,1,0,0|1,0,1]=4 473 B8R1.4 CN1CCNC(=O)C1 23318 [0,1,0,1,0,0|2,0,0]=4 474 B8R1.4 C[C@H]1CCC[C@@H](C)N1 35553 [0,1,0,1,0,0|1,0,1]=4 475 B8R1.4 NC1=CC(=O)CCC1 14449 [0,1,0,1,0,0|1,0,1]=4 476 B8R1.4 NC1CCNC(=O)C1 22226 [0,1,0,1,0,0|2,0,0]=4 477 B8R1.4 O=C1CCCC(=O)C1 11104 [0,1,0,1,0,0|1,0,1]=4 478 B8R1.4 O=C1CCCC(=O)O1 36227 [0,1,0,1,0,0|1,0,1]=4 479 B8R1.18 CC1=NC(C)OC1C 8654 [0,1,0,1,0,0|2,0,0]=4 480 B8R1.18 CC1CC(=O)N(C)C1 24945 [0,1,0,1,0,0|1,0,0]=3 481 B8R1.2 BrCC1CCCCC1 3103 [0,1,0,1,0,0|1,0,1]=4 482 B8R1.2 BrCC1CCNCC1 18594 [0,1,0,1,0,0|1,0,1]=4 483 B8R1.2 BrCC1CCOCC1 9559 [0,1,0,1,0,0|1,0,1]=4 484 B8R1.2 CCC1CCCCN1 6758 [0,1,0,1,0,0|1,0,1]=4 485 B8R1.2 CC[C@@H]1CCCCN1 15599 [0,1,0,1,0,0|1,0,1]=4 486 B8R1.2 CC[C@H]1CCCCN1 15598 [0,1,0,1,0,0|1,0,1]=4 487 B8R1.2 CNC1CCCNC1 6874 [0,1,0,1,0,0|1,0,1]=4 488 B8R1.2 CNC1CCOCC1 17652 [0,1,0,1,0,0|2,0,0]=4 489 B8R1.2 COC1CCNCC1 8024 [0,1,0,1,0,0|2,0,0]=4 490 B8R1.2 ClCC1CCCCC1 9647 [0,1,0,1,0,0|1,0,1]=4 491 B8R1.2 N#CC1CCCCN1 23031 [0,1,0,1,0,0|1,0,1]=4 492 B8R1.2 N#CC1CCCOC1 19542 [0,1,0,1,0,0|1,0,1]=4 493 B8R1.2 N#CC1CCNCC1 23464 [0,1,0,1,0,0|1,0,1]=4 494 B8R1.2 N#CC1CCNCC1 9349 [0,1,0,1,0,0|1,0,1]=4 495 B8R1.2 NCC1CCCCC1 20540 [0,1,0,1,0,0|1,0,1]=4 496 B8R1.2 NCC1CCCCN1 6725 [0,1,0,1,0,0|1,0,1]=4 497 B8R1.2 NCC1CCCNC1 35502 [0,1,0,1,0,0|1,0,1]=4 498 B8R1.2 NCC1CCCNC1 6723 [0,1,0,1,0,0|1,0,1]=4 499 B8R1.2 NCC1CCCOC1 14606 [0,1,0,1,0,0|0,0,2]=4 500 B8R1.2 NCC1CCCOC1 16813 [0,1,0,1,0,0|0,0,2]=4 501 B8R1.2 NCC1CCNCC1 6720 [0,1,0,1,0,0|1,0,1]=4 502 B8R1.2 NCC1CCOCC1 9707 [0,1,0,1,0,0|1,0,1]=4 503 B8R1.2 NCC1CCOCC1 9728 [0,1,0,1,0,0|1,0,1]=4 504 B8R1.2 NNC1CCCCC1 24152 [0,1,0,1,0,0|2,0,0]=4 505 B8R1.2 NNC1CCCCC1 33541 [0,1,0,1,0,0|2,0,0]=4 506 B8R1.2 NNC1CCCCC1 33542 [0,1,0,1,0,0|2,0,0]=4 507 B8R1.2 NNC1CCOCC1 27377 [0,1,0,1,0,0|2,0,0]=4 508 B8R1.2 NNC1CCOCC1 32391 [0,1,0,1,0,0|2,0,0]=4 509 B8R1.2 NOC1CCCCO1 13867 [0,1,0,1,0,0|2,0,0]=4 510 B8R1.2 O=CC1CCCCC1 3082 [0,1,0,1,0,0|0,0,0]=2 511 B8R1.2 O=CC1CCCCN1 18309 [0,1,0,1,0,0|0,0,0]=2 512 B8R1.2 O=CC1CCCCN1 6773 [0,1,0,1,0,0|0,0,0]=2 513 B8R1.2 O=CC1CCCOC1 23588 [0,1,0,1,0,0|0,0,0]=2 514 B8R1.2 O=CC1CCNCC1 20422 [0,1,0,1,0,0|0,0,0]=2 515 B8R1.2 O=CC1CCNCC1 6774 [0,1,0,1,0,0|0,0,0]=2 516 B8R1.2 O=CC1CCOCC1 9736 [0,1,0,1,0,0|0,0,0]=2 517 B8R1.2 O=CN1CCCCC1 7728 [0,1,0,1,0,0|1,0,0]=3 518 B8R1.2 O=CN1CCNCC1 20982 [0,1,0,1,0,0|1,0,0]=3 519 B8R1.2 O=CN1CCOCC1 15134 [0,1,0,1,0,0|1,0,0]=3 520 B8R1.2 OCC1CCCCC1 3098 [0,1,0,1,0,0|0,0,2]=4 521 B8R1.2 OCC1CCCCN1 6779 [0,1,0,1,0,0|0,0,2]=4 522 B8R1.2 OCC1CCCCO1 9734 [0,1,0,1,0,0|0,0,2]=4 523 B8R1.2 OCC1CCCNC1 6775 [0,1,0,1,0,0|0,0,2]=4 524 B8R1.2 OCC1CCCOC1 35472 [0,1,0,1,0,0|0,0,2]=4 525 B8R1.2 OCC1CCCOC1 35472 [0,1,0,1,0,0|0,0,2]=4 526 B8R1.2 OCC1CCNCC1 6777 [0,1,0,1,0,0|0,0,2]=4 527 B8R1.2 OCC1CCNCC1 6819 [0,1,0,1,0,0|0,0,2]=4 528 B8R1.2 OCC1CCOCC1 7872 [0,1,0,1,0,0|0,0,2]=4 529 B8R1.2 OC[C@@H]1CCCNC1 16103 [0,1,0,1,0,0|0,0,2]=4 530 B8R1.2 OC[C@H]1CCCNC1 16102 [0,1,0,1,0,0|0,0,2]=4 531 B8R1.2 [C-]#[N+]C1CCCCC1 20479 [0,1,0,1,0,0|2,0,0]=4 532 B8R1.3 CC1CNC(C)CN1 8570 [0,1,0,1,0,0|1,0,1]=4 533 B8R1.3 C[C@H]1CC[C@H](N)CC1 20721 [0,1,0,1,0,0|1,0,1]=4 534 B8R1.3 C[C@H]1CN[C@H](C)CN1 15878 [0,1,0,1,0,0|1,0,1]=4 535 B8R1.5 CC1=NCCCN1C 14029 [0,1,0,1,0,0|2,0,0]=4 536 B8R1.5 CC1CCCCC1=O 15725 [0,1,0,1,0,0|0,0,0]=2 537 B8R1.5 CC1CCCCC1O 10840 [0,1,0,1,0,0|0,0,2]=4 538 B8R1.5 CC1CCCNC1C 6756 [0,1,0,1,0,0|1,0,1]=4 539 B8R1.5 CC1CNCCC1=O 15830 [0,1,0,1,0,0|0,0,0]=2 540 B8R1.5 CC1CNCCN1C 9353 [0,1,0,1,0,0|2,0,0]=4 541 B8R1.5 CN1CCNCC1=O 23102 [0,1,0,1,0,0|1,0,0]=3 542 B8R1.5 NN1CCCCC1=O 18113 [0,1,0,1,0,0|2,0,0]=4 543 B8R1.5 N[C@H]1CCCNC1=O 17890 [0,1,0,1,0,0|1,0,0]=3 544 B8R1.5 O=C1CCCCC1=O 13287 [0,1,0,1,0,0|1,0,1]=4 545 B8R1.5 O=C1CCCCC1Br 17636 [0,1,0,1,0,0|1,0,0]=3 546 B8R1.5 O=C1CCNCC1Br 14523 [0,1,0,1,0,0|1,0,0]=3 547 B8R1.5 O=C1CCOCC1F 26608 [0,1,0,1,0,0|1,0,0]=3 548 B8R1.50 CC1C(=O)CCC1=O 2206 [0,1,0,1,0,0|0,0,1]=3 549 B8R1.50 CC1CCN(C)C1=O 24944 [0,1,0,1,0,0|0,0,0]=2 550 B8R1.50 CN1CCC(Br)C1=O 35509 [0,1,0,1,0,0|1,0,0]=3 551 B8R1.50 CN1CCN(C)C1=O 7604 [0,1,0,1,0,0|1,0,0]=3 552 B8R1.50 O=C1OC[C@@H](O)[C@H]1O 5782 [0,1,0,1,0,0|2,0,0]=4 553 B8R1.52 OCC1(F)CCCC1 34878 [0,1,0,1,0,0|0,0,2]=4 554 B8R1.7 CC(=O)C1CCCC1 16480 [0,1,0,1,0,0|0,0,0]=2 555 B8R1.7 NC(=O)[C@@H]1CCCN1 13020 [0,1,0,1,0,0|1,0,0]=3 556 B8R1.7 NC(=O)[C@@H]1CCCN1 5667 [0,1,0,1,0,0|1,0,0]=3 557 B8R1.7 NC(=O)[C@H]1CCCN1 10997 [0,1,0,1,0,0|1,0,0]=3 558 B8R1.7 O=C(Cl)C1CCCC1 13237 [0,1,0,1,0,0|0,0,0]=2 559 B8R1.7 O=C(Cl)C1CCOC1 30317 [0,1,0,1,0,0|1,0,0]=3 560 B8R1.7 O=C(O)C1CCCC1 14153 [0,1,0,1,0,0|0,0,0]=2 561 B8R1.7 O=C(O)C1CCCN1 20613 [0,1,0,1,0,0|1,0,0]=3 562 B8R1.7 O=C(O)C1CCCO1 7088 [0,1,0,1,0,0|1,0,0]=3 563 B8R1.7 O=C(O)C1CCNC1 10439 [0,1,0,1,0,0|1,0,0]=3 564 B8R1.7 O=C(O)C1CCNC1 16223 [0,1,0,1,0,0|1,0,0]=3 565 B8R1.7 O=C(O)C1CCOC1 22077 [0,1,0,1,0,0|1,0,0]=3 566 B8R1.7 O=C(O)[C@@H]1CCCO1 5795 [0,1,0,1,0,0|1,0,0]=3 567 B8R1.7 O=C(O)[C@@H]1CCNC1 11127 [0,1,0,1,0,0|1,0,0]=3 568 B8R1.7 O=C(O)[C@@H]1CCNC1 15979 [0,1,0,1,0,0|1,0,0]=3 569 B8R1.7 O=C(O)[C@@H]1COCN1 16415 [0,1,0,1,0,0|2,0,0]=4 570 B8R1.7 O=C(O)[C@@H]1CSCN1 8297 [0,1,0,1,0,0|2,0,0]=4 571 B8R1.7 O=C(O)[C@H]1CCCN1 10979 [0,1,0,1,0,0|1,0,0]=3 572 B8R1.7 O=C(O)[C@H]1CCCO1 5796 [0,1,0,1,0,0|1,0,0]=3 573 B8R1.7 O=C(O)[C@H]1CCNC1 11126 [0,1,0,1,0,0|1,0,0]=3 574 B8R1.7 O=C(O)[C@H]1CCNC1 15978 [0,1,0,1,0,0|1,0,0]=3 575 B8R1.7 OB(O)C1CCCC1 7792 [0,1,0,1,0,0|1,0,1]=4 576 B8R1.23 C=C1CC(C(=O)O)C1 36024 [0,1,0,1,0,0|0,0,2]=4 577 B8R1.23 CC1CC(C(=O)O)C1 27314 [0,1,0,1,0,0|0,0,0]=2 578 B8R1.23 CN1CC(C(=O)O)C1 36075 [0,1,0,1,0,0|1,0,0]=3 579 B8R1.23 NC1CC(C(=O)O)C1 29386 [0,1,0,1,0,0|1,0,0]=3 580 B8R1.23 O=C1CC(C(=O)O)C1 14220 [0,1,0,1,0,0|1,0,1]=4 581 B8R1.54 CC(=O)C(=O)C1CC1 14769 [0,1,0,1,0,0|1,0,1]=4 582 B8R1.54 N[C@H](C(=O)O)C1CC1 17438 [0,1,0,1,0,0|1,0,0]=3 583 B8R1.78 CC1(C(=O)O)COC1 14214 [0,1,0,1,0,0|1,0,0]=3 584 B8R1.78 NC1(C(=O)O)CCC1 13879 [0,1,0,1,0,0|1,0,0]=3 585 B8R1.78 NC1(C(=O)O)CCC1 19788 [0,1,0,1,0,0|1,0,0]=3 586 B8R1.78 O=C(O)C1(Br)CCC1 35338 [0,1,0,1,0,0|1,0,0]=3 587 B8R1.11 CN1CCCC1CO 9180 [0,1,0,1,0,0|0,0,2]=4 588 B8R1.11 CN1CCC[C@H]1CO 7069 [0,1,0,1,0,0|0,0,2]=4 589 B8R1.72 CC1(C)CCCNC1 10316 [0,1,0,1,0,0|1,0,1]=4 590 B8R1.72 CC1(O)CCCCC1 20381 [0,1,0,1,0,0|1,0,1]=4 591 B8R1.72 CC1(O)CCCCC1 26390 [0,1,0,1,0,0|1,0,1]=4 592 B8R2.34 C1=CC2CC1CN2 16199 [0,0,0,2,0,0|2,0,0]=4 593 B8R2.34 C1=CC2CC1CN2 24592 [0,0,0,2,0,0|2,0,0]=4 594 B8R2.34 C1=CC2CCC1C2 21060 [0,0,0,2,0,0|1,0,0]=3 595 B8R2.34 C1CC2CCC1C2 21603 [0,0,0,2,0,0|1,0,1]=4