0 B7R0.7 C=C(OCC)OCC 32224 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.7 CC#CC(=O)OCC 45161 [0,0,0,0,0,0|1,0,2]=3 2 B7R0.7 CCCC(N)CCC 12594 [0,0,0,0,0,0|1,0,1]=2 3 B7R0.7 CCOC(=O)C=[N+]=[N-] 23911 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.7 CCOC(=O)CCBr 25427 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.7 CCOC(=O)CCN 10927 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.7 CCOC(=O)CNC 10917 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.7 CCOC(=O)CNN 2459 [0,0,0,0,0,0|3,0,0]=3 8 B7R0.7 CCOC(=O)N=C=O 35995 [0,0,0,0,0,0|3,0,1]=4 9 B7R0.7 CCOC(=O)N=C=S 11182 [0,0,0,0,0,0|3,0,1]=4 10 B7R0.7 CCOC(=O)\C=C\I 11670 [0,0,0,0,0,0|2,0,2]=4 11 B7R0.7 CCOP(C)OCC 35787 [0,0,0,0,0,0|4,0,0]=4 12 B7R0.7 COCC(N)COC 23938 [0,0,0,0,0,0|3,0,1]=4 13 B7R0.7 O=C(CCCl)CCCl 2482 [0,0,0,0,0,0|2,0,0]=2 14 B7R0.7 O=CCC(=O)CC=O 24228 [0,0,0,0,0,0|2,0,2]=4 15 B7R0.7 [C-]#[N+]CC(=O)OCC 2345 [0,0,0,0,0,0|2,0,1]=3 16 B6R0.1 C#CC(=O)OCC 4070 [1,0,0,0,0,0|1,0,2]=4 17 B6R0.1 C=CC(=O)OCC 24719 [1,0,0,0,0,0|1,0,2]=4 18 B6R0.1 CC#CC(=O)OC 12783 [1,0,0,0,0,0|1,0,2]=4 19 B6R0.1 CCC(C)CCO 35939 [1,0,0,0,0,0|2,0,1]=4 20 B6R0.1 CCOC(=N)CCl 44863 [1,0,0,0,0,0|3,0,0]=4 21 B6R0.1 CCOC(=O)C#N 26282 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.1 CCOC(=O)C=O 27307 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.1 CCOC(=O)CF 23757 [1,0,0,0,0,0|2,0,0]=3 24 B6R0.1 CCOC(=O)CN 10926 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.1 CCOC(=O)NO 12451 [1,0,0,0,0,0|3,0,0]=4 26 B6R0.1 CNCC(=O)OC 10901 [1,0,0,0,0,0|2,0,0]=3 27 B6R0.1 COC(=O)CCBr 19970 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.1 COC(=O)CCN 10900 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.1 O=C(CBr)CCBr 35308 [1,0,0,0,0,0|2,0,0]=3 30 B6R0.1 [C-]#[N+]CC(=O)OC 36045 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.6 BrCCCCCBr 3909 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.6 C#CCCCCC 13058 [1,0,0,0,0,0|0,0,3]=4 33 B6R0.6 CCCC#CCO 13064 [1,0,0,0,0,0|1,0,2]=4 34 B6R0.6 CCCCCC=O 3077 [1,0,0,0,0,0|1,0,2]=4 35 B6R0.6 CCCCCCBr 3776 [1,0,0,0,0,0|1,0,1]=3 36 B6R0.6 CCCCCCI 3945 [1,0,0,0,0,0|1,0,1]=3 37 B6R0.6 CCCCNCC 10254 [1,0,0,0,0,0|1,0,1]=3 38 B6R0.6 CCCCOCC 12525 [1,0,0,0,0,0|1,0,1]=3 39 B6R0.6 CCCOCCCl 14348 [1,0,0,0,0,0|2,0,0]=3 40 B6R0.6 CCC\C=C\CO 18917 [1,0,0,0,0,0|1,0,1]=3 41 B6R0.6 CCOCCCO 1937 [1,0,0,0,0,0|2,0,1]=4 42 B6R0.6 COCCCCCl 1935 [1,0,0,0,0,0|2,0,1]=4 43 B6R0.6 COCCCCO 1938 [1,0,0,0,0,0|2,0,1]=4 44 B6R0.6 ClCCCCCBr 15271 [1,0,0,0,0,0|2,0,1]=4 45 B6R0.6 ClCCNCCCl 14168 [1,0,0,0,0,0|3,0,0]=4 46 B6R0.6 ClCCOCCCl 18689 [1,0,0,0,0,0|3,0,0]=4 47 B6R0.6 ICCCCCI 3853 [1,0,0,0,0,0|2,0,1]=4 48 B6R0.6 NCCOCCN 31824 [1,0,0,0,0,0|3,0,0]=4 49 B6R0.6 NCCOCCN 31825 [1,0,0,0,0,0|3,0,0]=4 50 B6R0.6 OCCCCCBr 22989 [1,0,0,0,0,0|2,0,1]=4 51 B6R0.6 OCCSCCO 35355 [1,0,0,0,0,0|3,0,0]=4 52 B8R0.1 C=COC(=O)CCCC 13121 [0,1,0,0,0,0|1,0,2]=4 53 B8R0.1 CCOC(=O)CCC#N 31621 [0,1,0,0,0,0|1,0,1]=3 54 B8R0.1 CCOC(=O)CCCBr 3949 [0,1,0,0,0,0|1,0,0]=2 55 B8R0.1 CCOC(=O)CCCI 35852 [0,1,0,0,0,0|1,0,0]=2 56 B8R0.1 CCOC(=O)NCCCl 23479 [0,1,0,0,0,0|2,0,0]=3 57 B8R0.1 CCOC(=O)\C=C\CBr 35147 [0,1,0,0,0,0|1,0,2]=4 58 B8R0.3 C=C(CO)C(=O)OCC 32236 [0,1,0,0,0,0|2,0,1]=4 59 B8R0.3 CCOC(=O)C(=O)CBr 17198 [0,1,0,0,0,0|2,0,1]=4 60 B8R0.3 CCOC(=O)C(=O)CC 24313 [0,1,0,0,0,0|1,0,1]=3 61 B8R0.3 CCOC(=O)[C@@H](N)CO 19044 [0,1,0,0,0,0|2,0,0]=3 62 B8R0.3 CCOC(=O)[C@@H](N)CS 10909 [0,1,0,0,0,0|2,0,0]=3 63 B8R0.5 CC(C)OC(=O)OCCl 28997 [0,1,0,0,0,0|3,0,0]=4 64 B8R0.5 CCOC(=O)CC(=O)Cl 18139 [0,1,0,0,0,0|2,0,1]=4 65 B8R0.5 CCOC(=O)CC(C)=O 14160 [0,1,0,0,0,0|1,0,1]=3 66 B8R0.5 CCOC(=O)CC(N)=O 33632 [0,1,0,0,0,0|2,0,1]=4 67 B8R0.5 CCOC(=O)C[C@@H](C)O 13859 [0,1,0,0,0,0|1,0,0]=2 68 B8R0.5 CCOC(=O)C[C@H](C)O 13963 [0,1,0,0,0,0|1,0,0]=2 69 B8R0.5 CCOC(=O)C[C@H](C)O 15560 [0,1,0,0,0,0|1,0,0]=2 70 B8R0.5 CCOC(=O)C[N+](=O)[O-] 13723 [0,1,0,0,0,0|3,0,0]=4 71 B8R0.5 CCOC(=O)\C=C(/C)N 12589 [0,1,0,0,0,0|1,0,2]=4 72 B8R0.5 CCOC(=O)\C=C(\C)N 12804 [0,1,0,0,0,0|1,0,2]=4 73 B8R0.30 CCOP(C)(=O)OCC 44741 [0,1,0,0,0,0|3,0,0]=4 74 B8R1.4 CC1CCNC(C)C1 6757 [0,0,0,1,0,0|2,0,1]=4 75 B8R1.4 CC1CNCC(C)C1 7709 [0,0,0,1,0,0|2,0,1]=4 76 B8R1.4 CN1CCCC(O)C1 6759 [0,0,0,1,0,0|1,0,2]=4 77 B8R1.4 CN1CCNC(=O)C1 23318 [0,0,0,1,0,0|2,0,0]=3 78 B8R1.4 C[C@@H]1CN(C)CCN1 35531 [0,0,0,1,0,0|3,0,0]=4 79 B8R1.4 C[C@H]1CCC[C@@H](C)N1 35553 [0,0,0,1,0,0|2,0,1]=4 80 B8R1.4 NC1=CC(=O)CCC1 14449 [0,0,0,1,0,0|1,0,2]=4 81 B8R1.4 NC1CCCC(O)C1 12673 [0,0,0,1,0,0|1,0,2]=4 82 B8R1.4 NC1CCNC(=O)C1 22226 [0,0,0,1,0,0|2,0,0]=3 83 B8R1.4 N[C@@H]1CCC[C@H](O)C1 19468 [0,0,0,1,0,0|1,0,2]=4 84 B8R1.4 N[C@H]1CCC[C@@H](N)C1 19481 [0,0,0,1,0,0|2,0,1]=4 85 B8R1.4 N[C@H]1CCC[C@H](N)C1 19480 [0,0,0,1,0,0|2,0,1]=4 86 B8R1.4 N[C@H]1CCC[C@H](O)C1 19472 [0,0,0,1,0,0|1,0,2]=4 87 B8R1.4 O=C1CCCC(=O)C1 11104 [0,0,0,1,0,0|1,0,1]=3 88 B8R1.4 O=C1CCCC(=O)O1 36227 [0,0,0,1,0,0|2,0,1]=4 89 B8R1.4 O=C1CCNC(=O)C1 22543 [0,0,0,1,0,0|2,0,1]=4 90 B8R1.4 O=C1COCC(=O)C1 23922 [0,0,0,1,0,0|2,0,1]=4 91 B8R1.4 OC1CCCC(O)C1 44853 [0,0,0,1,0,0|1,0,2]=4 92 B8R1.8 COCC1CCCN1 23933 [0,0,0,1,0,0|2,0,1]=4 93 B8R1.8 COC[C@@H]1CCCN1 18171 [0,0,0,1,0,0|2,0,1]=4 94 B8R1.8 COC[C@H]1CCCN1 8186 [0,0,0,1,0,0|2,0,1]=4 95 B8R1.8 ClCCN1CCCC1 9357 [0,0,0,1,0,0|3,0,0]=4 96 B8R1.8 NCCN1CCCC1 19139 [0,0,0,1,0,0|3,0,0]=4 97 B8R1.8 NCC[C@H]1CCCN1 20494 [0,0,0,1,0,0|2,0,1]=4 98 B8R1.8 OCCN1CCCC1 16773 [0,0,0,1,0,0|3,0,0]=4 99 B8R1.11 CN1CCCC1CO 9180 [0,0,0,1,0,0|3,0,0]=4 100 B8R1.11 CN1CCC[C@H]1CO 7069 [0,0,0,1,0,0|3,0,0]=4 101 B8R1.22 N[C@@H]1CCCCNC1 22272 [0,0,0,1,0,0|2,0,1]=4 102 B8R1.22 O=C1CCCCCC1 15555 [0,0,0,1,0,0|0,0,0]=1 103 B8R1.22 O=C1CCCCCN1 32271 [0,0,0,1,0,0|1,0,0]=2 104 B8R1.22 O=C1CCCCCO1 15924 [0,0,0,1,0,0|1,0,0]=2 105 B8R1.22 O=C1CCCNCC1 17662 [0,0,0,1,0,0|1,0,0]=2 106 B8R1.37 CCOC(=O)C1CC1 11840 [0,0,0,1,0,0|1,0,0]=2 107 B8R1.37 N#CCC(=O)C1CC1 22387 [0,0,0,1,0,0|1,0,1]=3 108 B5R0.1 CC(=O)NCO 11062 [2,0,0,0,0,0|2,0,0]=4 109 B5R0.1 CCCC(=N)N 16315 [2,0,0,0,0,0|2,0,0]=4 110 B5R0.1 CCCC(=O)Cl 13241 [2,0,0,0,0,0|1,0,0]=3 111 B5R0.1 CCCC(C)N 26317 [2,0,0,0,0,0|1,0,1]=4 112 B5R0.1 CCC[C@@H](C)O 6721 [2,0,0,0,0,0|0,0,2]=4 113 B5R0.1 CCC[C@H](C)O 6719 [2,0,0,0,0,0|0,0,2]=4 114 B5R0.1 CCOC(C)=N 2020 [2,0,0,0,0,0|2,0,0]=4 115 B5R0.1 CCSC(C)=S 12459 [2,0,0,0,0,0|1,1,0]=4 116 B5R0.1 CNCC(=O)O 10995 [2,0,0,0,0,0|2,0,0]=4 117 B5R0.1 NCCC(=O)O 10996 [2,0,0,0,0,0|2,0,0]=4 118 B5R0.1 NCCC(N)=O 18936 [2,0,0,0,0,0|2,0,0]=4 119 B5R0.1 O=C(Cl)CCBr 31904 [2,0,0,0,0,0|2,0,0]=4 120 B5R0.1 O=C(Cl)CCCl 13691 [2,0,0,0,0,0|2,0,0]=4 121 B5R0.1 O=C(O)CCCl 13689 [2,0,0,0,0,0|2,0,0]=4 122 B5R0.1 O=C(O)CCO 12598 [2,0,0,0,0,0|2,0,0]=4 123 B5R0.1 O=C(O)CCS 36422 [2,0,0,0,0,0|2,0,0]=4 124 B5R0.2 BrCCCCBr 3870 [2,0,0,0,0,0|2,0,0]=4 125 B5R0.2 C#CCCCC 13057 [2,0,0,0,0,0|0,0,2]=4 126 B5R0.2 CCCCCI 3960 [2,0,0,0,0,0|1,0,0]=3 127 B5R0.2 CCCNCC 10270 [2,0,0,0,0,0|1,0,0]=3 128 B5R0.2 CCOCCBr 12476 [2,0,0,0,0,0|2,0,0]=4 129 B5R0.2 CCOCCCl 1932 [2,0,0,0,0,0|2,0,0]=4 130 B5R0.2 CNCCCN 26279 [2,0,0,0,0,0|2,0,0]=4 131 B5R0.2 CNCCCO 30456 [2,0,0,0,0,0|2,0,0]=4 132 B5R0.2 CNCCNC 31976 [2,0,0,0,0,0|2,0,0]=4 133 B5R0.2 COCCCBr 11240 [2,0,0,0,0,0|2,0,0]=4 134 B5R0.2 COCCCCl 18632 [2,0,0,0,0,0|2,0,0]=4 135 B5R0.2 COCCCN 16804 [2,0,0,0,0,0|2,0,0]=4 136 B5R0.2 COCCCO 1936 [2,0,0,0,0,0|2,0,0]=4 137 B5R0.2 COCCOC 18652 [2,0,0,0,0,0|2,0,0]=4 138 B5R0.2 ClCCCCBr 36136 [2,0,0,0,0,0|2,0,0]=4 139 B5R0.2 ICCCCI 3842 [2,0,0,0,0,0|2,0,0]=4 140 B5R0.2 NCCCCN 25424 [2,0,0,0,0,0|2,0,0]=4 141 B5R0.2 OCCCCCl 17292 [2,0,0,0,0,0|2,0,0]=4 142 B5R0.2 OCCCCCl 23235 [2,0,0,0,0,0|2,0,0]=4 143 B5R0.3 CCP(Cl)CC 6480 [2,0,0,0,0,0|2,0,0]=4 144 B5R0.3 COC(=O)CN 10899 [2,0,0,0,0,0|2,0,0]=4 145 B5R0.3 COC(=O)CS 10788 [2,0,0,0,0,0|2,0,0]=4 146 B5R0.3 O=C(CO)CO 4053 [2,0,0,0,0,0|2,0,0]=4 147 B7R0.2 CC(C)NC(=O)CBr 17628 [1,1,0,0,0,0|2,0,0]=4 148 B7R0.2 CCC(=O)CC(C)=O 24813 [1,1,0,0,0,0|0,0,1]=3 149 B7R0.2 COC(=O)CC(C)=O 24182 [1,1,0,0,0,0|1,0,1]=4 150 B7R0.2 COC(=O)C[C@@H](C)O 13967 [1,1,0,0,0,0|1,0,0]=3 151 B7R0.2 COC(=O)C[C@H](C)O 13965 [1,1,0,0,0,0|1,0,0]=3 152 B7R0.3 COC(=O)CCC#N 12831 [1,1,0,0,0,0|1,0,1]=4 153 B7R0.3 COC(=O)CCC=O 29717 [1,1,0,0,0,0|1,0,1]=4 154 B7R0.5 CCOC(=O)C(C)F 13697 [1,1,0,0,0,0|1,0,0]=3 155 B7R0.5 CCOC(=O)C(C)N 10928 [1,1,0,0,0,0|1,0,0]=3 156 B7R0.5 CCOC(=O)C(F)F 29087 [1,1,0,0,0,0|2,0,0]=4 157 B7R0.5 CCOC(=O)[C@@H](C)O 15558 [1,1,0,0,0,0|1,0,0]=3 158 B7R0.5 CCOC(=O)[C@H](C)N 12964 [1,1,0,0,0,0|1,0,0]=3 159 B7R0.5 CCOC(=O)[C@H](C)O 26157 [1,1,0,0,0,0|1,0,0]=3 160 B7R0.10 CCC(Br)C(=O)OC 20191 [1,1,0,0,0,0|1,0,0]=3 161 B7R0.10 CC[C@@H](N)C(=O)OC 31750 [1,1,0,0,0,0|1,0,0]=3 162 B7R0.10 COC(=O)C(Cl)CCl 24797 [1,1,0,0,0,0|2,0,0]=4 163 B7R0.10 COC(=O)C(N)CO 10908 [1,1,0,0,0,0|2,0,0]=4 164 B7R0.10 COC(=O)C(O)OC 17980 [1,1,0,0,0,0|2,0,0]=4 165 B7R0.10 COC(=O)[C@@H](N)CO 10895 [1,1,0,0,0,0|2,0,0]=4 166 B7R0.10 COC(=O)[C@@H](N)CS 10881 [1,1,0,0,0,0|2,0,0]=4 167 B7R0.10 COC(=O)[C@H](N)CO 10896 [1,1,0,0,0,0|2,0,0]=4 168 B7R0.1 BrCCCCCCBr 3894 [1,1,0,0,0,0|1,0,1]=4 169 B7R0.1 C#CCCCCCC 13059 [1,1,0,0,0,0|0,0,2]=4 170 B7R0.1 CCCCCCCBr 3775 [1,1,0,0,0,0|0,0,1]=3 171 B7R0.1 CCCCCCCI 3944 [1,1,0,0,0,0|0,0,1]=3 172 B7R0.1 CCCC\C=C\CO 18918 [1,1,0,0,0,0|1,0,1]=4 173 B7R0.1 CCOCCCCCl 1933 [1,1,0,0,0,0|1,0,1]=4 174 B7R0.1 ICCCCCCI 3846 [1,1,0,0,0,0|1,0,1]=4 175 B7R0.1 NCCCCCCO 13750 [1,1,0,0,0,0|1,0,1]=4 176 B7R0.1 OCCCCCCCl 16921 [1,1,0,0,0,0|1,0,1]=4 177 B7R0.4 CC(C)CCCCBr 35107 [1,1,0,0,0,0|1,0,1]=4 178 B7R0.4 CCCCCC(C)O 3094 [1,1,0,0,0,0|0,0,1]=3 179 B7R0.4 CCCCC[C@@H](C)O 6739 [1,1,0,0,0,0|0,0,1]=3 180 B7R0.4 CCCCC[C@H](C)O 6736 [1,1,0,0,0,0|0,0,1]=3 181 B7R0.4 CCC\C=C\C(C)=O 18920 [1,1,0,0,0,0|0,0,2]=4 182 B9R0.5 CCCCCC(=O)OCC 15737 [0,2,0,0,0,0|1,0,0]=3 183 B9R0.5 CCOC(=O)CCCCBr 3955 [0,2,0,0,0,0|1,0,0]=3 184 B9R0.5 CCOC(=O)CCCCN 31885 [0,2,0,0,0,0|1,0,0]=3 185 B9R0.5 CCOC(=O)CCN=C=O 30451 [0,2,0,0,0,0|1,0,1]=4 186 B9R0.5 CCO\C=C\C(=O)OCC 12909 [0,2,0,0,0,0|1,0,1]=4 187 B9R0.5 CCO\C=C\C(=O)OCC 27595 [0,2,0,0,0,0|1,0,1]=4 188 B9R0.18 O=C(CCCCl)CCCCl 13593 [0,2,0,0,0,0|0,0,0]=2 189 B9R0.34 CCOC(=O)C[C@@H](O)CCl 5919 [0,2,0,0,0,0|1,0,0]=3 190 B9R0.34 CCOC(=O)C[C@H](O)CC 15561 [0,2,0,0,0,0|1,0,0]=3 191 B9R0.34 CCOC(=O)C[C@H](O)CCl 5783 [0,2,0,0,0,0|1,0,0]=3 192 B9R0.34 CCOC(=O)C[C@H](O)CI 31814 [0,2,0,0,0,0|1,0,0]=3 193 B9R0.34 COCC(=O)CC(=O)OC 10473 [0,2,0,0,0,0|1,0,1]=4 194 B9R0.35 CCC[C@@H](N)C(=O)OCC 34971 [0,2,0,0,0,0|1,0,0]=3 195 B9R0.35 CCC[C@H](N)C(=O)OCC 34972 [0,2,0,0,0,0|1,0,0]=3 196 B9R0.35 CCOC(=N)C(=O)OCC 35840 [0,2,0,0,0,0|1,0,1]=4 197 B9R0.48 CCOC(=O)CCC(=O)Cl 44764 [0,2,0,0,0,0|1,0,1]=4 198 B9R0.48 CCOC(=O)CCC(C)=O 11220 [0,2,0,0,0,0|1,0,0]=3 199 B9R0.48 CCOC(=O)CC[N+](=O)[O-] 27586 [0,2,0,0,0,0|2,0,0]=4 200 B9R0.6 CCOC(=O)C(=O)C(C)C 18179 [0,2,0,0,0,0|1,0,1]=4 201 B9R0.6 CCOC(=O)C(Br)C(C)Br 12650 [0,2,0,0,0,0|1,0,0]=3 202 B9R0.6 CCOC(=O)C(C)C(C)=O 15839 [0,2,0,0,0,0|1,0,1]=4 203 B9R0.6 CCOC(=O)C(F)C(C)=O 25422 [0,2,0,0,0,0|1,0,1]=4 204 B9R0.6 CCOC(=O)[C@@H](N)C(C)C 14928 [0,2,0,0,0,0|1,0,0]=3 205 B9R0.6 CCOC(=O)[C@H](O)C(C)C 15559 [0,2,0,0,0,0|1,0,0]=3 206 B9R0.19 CCOC(=O)C(C)(C)CN 19345 [0,2,0,0,0,0|2,0,0]=4 207 B9R0.19 CCOC(=O)C(F)(F)CN 17369 [0,2,0,0,0,0|2,0,0]=4 208 B9R0.44 CC(C)(C)NC(=O)CCN 22383 [0,2,0,0,0,0|2,0,0]=4 209 B9R0.44 CCOC(=O)CS(C)(=O)=O 19990 [0,2,0,0,0,0|2,0,0]=4 210 B9R0.44 CCOC(=O)C[Si](C)(C)C 16058 [0,2,0,0,0,0|1,1,0]=4 211 B9R0.44 CNCC(=O)OC(C)(C)C 19034 [0,2,0,0,0,0|2,0,0]=4 212 B9R0.17 CCCP(CCC)CCC 25517 [0,2,0,0,0,0|2,0,0]=4 213 B7R1.1 CCC1=NCCO1 12821 [1,0,0,1,0,0|1,0,1]=4 214 B7R1.1 CCN1CCCC1 36488 [1,0,0,1,0,0|2,0,0]=4 215 B7R1.2 CC1=CC(=O)CC1 25608 [1,0,0,1,0,0|0,0,2]=4 216 B7R1.2 CC1COC(=O)C1 35360 [1,0,0,1,0,0|1,0,0]=3 217 B7R1.2 CC1COC(=O)O1 27468 [1,0,0,1,0,0|2,0,0]=4 218 B7R1.2 CN1CCC(=O)C1 20342 [1,0,0,1,0,0|1,0,0]=3 219 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [1,0,0,1,0,0|1,0,0]=3 220 B7R1.2 C[C@@H]1COC(=O)O1 6059 [1,0,0,1,0,0|2,0,0]=4 221 B7R1.2 C[C@H]1COC(=O)O1 6716 [1,0,0,1,0,0|2,0,0]=4 222 B7R1.2 NC1CNC(=O)C1 31656 [1,0,0,1,0,0|2,0,0]=4 223 B7R1.2 N[C@@H]1COC(=O)C1 14757 [1,0,0,1,0,0|2,0,0]=4 224 B7R1.2 N[C@H]1COC(=O)C1 14758 [1,0,0,1,0,0|2,0,0]=4 225 B7R1.2 O=C1CC(O)CO1 35886 [1,0,0,1,0,0|2,0,0]=4 226 B7R1.2 O=C1C[C@@H](O)CN1 6351 [1,0,0,1,0,0|2,0,0]=4 227 B7R1.2 O=C1C[C@@H](O)CO1 6051 [1,0,0,1,0,0|2,0,0]=4 228 B7R1.2 O=C1C[C@@H](S)CN1 26289 [1,0,0,1,0,0|2,0,0]=4 229 B7R1.2 O=C1C[C@H](O)CN1 19064 [1,0,0,1,0,0|2,0,0]=4 230 B7R1.2 O=C1C[C@H](O)CO1 6050 [1,0,0,1,0,0|2,0,0]=4 231 B7R1.3 BrC1=CCCCC1 29716 [1,0,0,1,0,0|1,0,1]=4 232 B7R1.3 CN1CCCCC1 7703 [1,0,0,1,0,0|2,0,0]=4 233 B7R1.3 NN1CCCCC1 23024 [1,0,0,1,0,0|2,0,0]=4 234 B7R1.3 NN1CCCCC1 23261 [1,0,0,1,0,0|2,0,0]=4 235 B7R1.3 O=C1CCCCN1 16892 [1,0,0,1,0,0|1,0,0]=3 236 B7R1.3 O=C1CCCCO1 20208 [1,0,0,1,0,0|1,0,0]=3 237 B7R1.3 O=C1CCCNC1 24362 [1,0,0,1,0,0|1,0,0]=3 238 B7R1.3 O=C1CCCNC1 26624 [1,0,0,1,0,0|1,0,0]=3 239 B7R1.3 O=C1CCCOC1 15125 [1,0,0,1,0,0|1,0,0]=3 240 B7R1.3 O=C1CCCOC1 19912 [1,0,0,1,0,0|1,0,0]=3 241 B7R1.3 O=C1CCNCC1 6789 [1,0,0,1,0,0|1,0,0]=3 242 B7R1.3 O=C1CCNCC1 7756 [1,0,0,1,0,0|1,0,0]=3 243 B7R1.3 O=C1CCOCC1 9557 [1,0,0,1,0,0|1,0,0]=3 244 B7R1.3 O=C1CCSCC1 18603 [1,0,0,1,0,0|1,0,0]=3 245 B7R1.3 O=C1CNCCN1 23093 [1,0,0,1,0,0|2,0,0]=4 246 B7R1.3 O=C1CNCCN1 8557 [1,0,0,1,0,0|2,0,0]=4 247 B7R1.3 O=C1CNCCO1 27815 [1,0,0,1,0,0|2,0,0]=4 248 B7R1.3 O=C1COCCN1 25157 [1,0,0,1,0,0|2,0,0]=4 249 B7R1.3 O=C1COCCO1 14989 [1,0,0,1,0,0|2,0,0]=4 250 B7R1.3 O=C1NCCCN1 12422 [1,0,0,1,0,0|2,0,0]=4 251 B7R1.4 CC1CCNC1=O 18075 [1,0,0,1,0,0|1,0,0]=3 252 B7R1.4 CC1OCCC1=O 7120 [1,0,0,1,0,0|1,0,0]=3 253 B7R1.4 CN1CCCC1=O 17618 [1,0,0,1,0,0|1,0,0]=3 254 B7R1.4 NC1CCOC1=O 6982 [1,0,0,1,0,0|2,0,0]=4 255 B7R1.4 NC1CCSC1=O 26584 [1,0,0,1,0,0|2,0,0]=4 256 B7R1.4 NN1CCCC1=O 26204 [1,0,0,1,0,0|2,0,0]=4 257 B7R1.4 N[C@@H]1CCNC1=O 24096 [1,0,0,1,0,0|2,0,0]=4 258 B7R1.4 N[C@@H]1CCOC1=O 14743 [1,0,0,1,0,0|2,0,0]=4 259 B7R1.4 N[C@H]1CCOC1=O 13830 [1,0,0,1,0,0|2,0,0]=4 260 B7R1.4 O=C1NCC[C@@H]1O 26213 [1,0,0,1,0,0|2,0,0]=4 261 B7R1.4 O=C1OCCC1Br 10714 [1,0,0,1,0,0|2,0,0]=4 262 B7R1.15 C[C@@H]1NC(=O)[C@@H]1O 24549 [1,0,0,1,0,0|2,0,0]=4 263 B7R1.22 COC(=O)C1CC1 11835 [1,0,0,1,0,0|1,0,0]=3 264 B7R1.22 COC(=O)C1CO1 35239 [1,0,0,1,0,0|2,0,0]=4 265 B7R1.22 COC(=O)[C@H]1CO1 36331 [1,0,0,1,0,0|2,0,0]=4 266 B7R1.22 O=C(CBr)C1CC1 21100 [1,0,0,1,0,0|1,0,0]=3 267 B7R1.24 C1CNCCNC1 8556 [1,0,0,1,0,0|2,0,0]=4 268 B7R1.24 C1CNCCOC1 25220 [1,0,0,1,0,0|2,0,0]=4 269 B9R1.2 CCN1CCCC(Cl)C1 6737 [0,1,0,1,0,0|1,0,1]=4 270 B9R1.2 CCN1CCCC(O)C1 7716 [0,1,0,1,0,0|0,0,2]=4 271 B9R1.2 CN1CCCC(CO)C1 8874 [0,1,0,1,0,0|2,0,0]=4 272 B9R1.8 CCCC1CCNCC1 2452 [0,1,0,1,0,0|1,0,1]=4 273 B9R1.8 CCCC1CCNCC1 2489 [0,1,0,1,0,0|1,0,1]=4 274 B9R1.8 CCC[C@@H]1CCCCN1 15600 [0,1,0,1,0,0|1,0,1]=4 275 B9R1.8 CCC[C@H]1CCCCN1 15602 [0,1,0,1,0,0|1,0,1]=4 276 B9R1.12 CCCCN1CCCC1 14061 [0,1,0,1,0,0|2,0,0]=4 277 B9R1.12 ClCCCN1CCCC1 23184 [0,1,0,1,0,0|2,0,0]=4 278 B9R1.12 ClCCCN1CCCC1 25574 [0,1,0,1,0,0|2,0,0]=4 279 B9R1.15 CCC1CCCOC1=O 26311 [0,1,0,1,0,0|0,0,0]=2 280 B9R1.15 COC1COCCC1=O 24387 [0,1,0,1,0,0|1,0,0]=3 281 B9R1.15 N#CC1CNCCC1=O 11491 [0,1,0,1,0,0|1,0,1]=4 282 B9R1.15 N#CC1CNCCC1=O 16825 [0,1,0,1,0,0|1,0,1]=4 283 B9R1.15 O=C1CCCCC1CO 20380 [0,1,0,1,0,0|1,0,0]=3 284 B9R1.22 O=C1C[C@H](O)[C@@H](CO)O1 20488 [0,1,0,1,0,0|2,0,0]=4 285 B9R1.22 O=C1C[C@H](O)[C@H](CO)O1 20491 [0,1,0,1,0,0|2,0,0]=4 286 B9R1.27 CCC1=C(C)CNC1=O 12392 [0,1,0,1,0,0|0,0,2]=4 287 B9R1.27 CCC1C(=O)CCC1=O 35624 [0,1,0,1,0,0|0,0,1]=3 288 B9R1.33 CCCN1CCCC1=O 9160 [0,1,0,1,0,0|0,0,0]=2 289 B9R1.33 CN1CCCC1CCCl 15696 [0,1,0,1,0,0|2,0,0]=4 290 B9R1.33 CN1CCC[C@@H]1CCN 20495 [0,1,0,1,0,0|2,0,0]=4 291 B9R1.33 CN1CCC[C@@H]1CCN 24315 [0,1,0,1,0,0|2,0,0]=4 292 B9R1.33 CN1CCC[C@H]1CCN 20496 [0,1,0,1,0,0|2,0,0]=4 293 B9R1.33 COC[C@@H]1CCCN1N 8115 [0,1,0,1,0,0|2,0,0]=4 294 B9R1.33 COC[C@H]1CCCN1N 8114 [0,1,0,1,0,0|2,0,0]=4 295 B9R1.33 NCCN1CCNC1=O 23960 [0,1,0,1,0,0|2,0,0]=4 296 B9R1.33 O=C1NCCN1CCCl 23441 [0,1,0,1,0,0|2,0,0]=4 297 B9R1.33 O=C1NCCN1CCO 45197 [0,1,0,1,0,0|2,0,0]=4 298 B9R1.48 O=C1CCCCC(=O)C1 20261 [0,1,0,1,0,0|0,0,1]=3 299 B9R1.49 CN1CCCC(=O)CC1 2442 [0,1,0,1,0,0|0,0,0]=2 300 B9R1.49 CN1CCCC(=O)CC1 2443 [0,1,0,1,0,0|0,0,0]=2 301 B9R1.49 CN1CCCC(N)CC1 35580 [0,1,0,1,0,0|1,0,1]=4 302 B9R1.49 CN1CCCC(O)CC1 2444 [0,1,0,1,0,0|0,0,2]=4 303 B9R1.3 CC1C(=O)CCCC1=O 15384 [0,1,0,1,0,0|1,0,1]=4 304 B9R1.5 CN1CCCCCC1=O 36383 [0,1,0,1,0,0|1,0,0]=3 305 B9R1.5 NC1CCCCNC1=O 20137 [0,1,0,1,0,0|1,0,0]=3 306 B9R1.5 N[C@@H]1CCCCNC1=O 30434 [0,1,0,1,0,0|1,0,0]=3 307 B9R1.5 N[C@H]1CCCCNC1=O 14097 [0,1,0,1,0,0|1,0,0]=3 308 B9R1.74 CCOC(=O)C1(N)CC1 14733 [0,1,0,1,0,0|1,0,0]=3 309 B9R1.34 CC1CC(=O)CC(=O)C1 14279 [0,1,0,1,0,0|0,0,1]=3 310 B9R1.34 CC1CC(=O)CC(C)C1 35048 [0,1,0,1,0,0|0,0,0]=2 311 B9R1.41 CC(=O)C1CCOC1=O 6957 [0,1,0,1,0,0|1,0,1]=4 312 B9R1.66 CC1(C)CC(=O)CCO1 24423 [0,1,0,1,0,0|1,0,0]=3 313 B9R1.66 CC1(C)CCCC(=O)C1 27316 [0,1,0,1,0,0|0,0,0]=2 314 B9R1.137 CC(=O)CC(=O)C1CC1 21009 [0,1,0,1,0,0|0,0,1]=3 315 B9R1.89 O=CC1CCCCCC1 16219 [0,1,0,1,0,0|0,0,1]=3 316 B9R1.89 OCC1CCCCCC1 16220 [0,1,0,1,0,0|0,0,2]=4 317 B9R2.39 OC1CC2CCC1C2 21607 [0,0,0,2,0,0|0,0,2]=4 318 B9R2.39 O[C@@H]1C[C@H]2CC[C@@H]1C2 21608 [0,0,0,2,0,0|0,0,2]=4 319 B9R2.87 O=C(C1CC1)C2CC2 13596 [0,0,0,2,0,0|0,0,0]=2