0 B8R0.5 CC(C)OC(=O)OCCl 28997 [0,0,0,0,0,0|3,0,0]=3 1 B8R0.5 CCOC(=O)CC(=O)Cl 18139 [0,0,0,0,0,0|1,0,2]=3 2 B8R0.5 CCOC(=O)CC(C)=O 14160 [0,0,0,0,0,0|0,0,2]=2 3 B8R0.5 CCOC(=O)CC(N)=O 33632 [0,0,0,0,0,0|1,0,2]=3 4 B8R0.5 CCOC(=O)C[C@@H](C)O 13859 [0,0,0,0,0,0|0,0,0]=0 5 B8R0.5 CCOC(=O)C[C@H](C)O 13963 [0,0,0,0,0,0|0,0,0]=0 6 B8R0.5 CCOC(=O)C[C@H](C)O 15560 [0,0,0,0,0,0|0,0,0]=0 7 B8R0.5 CCOC(=O)C[N+](=O)[O-] 13723 [0,0,0,0,0,0|2,0,1]=3 8 B8R0.5 CCOC(=O)\C=C(/C)N 12589 [0,0,0,0,0,0|1,0,2]=3 9 B8R0.5 CCOC(=O)\C=C(\C)N 12804 [0,0,0,0,0,0|1,0,2]=3 10 B7R0.2 CC(C)NC(=O)CBr 17628 [1,0,0,0,0,0|3,0,0]=4 11 B7R0.2 CCC(=O)CC(C)=O 24813 [1,0,0,0,0,0|0,0,2]=3 12 B7R0.2 COC(=O)C=C(C)C 35911 [1,0,0,0,0,0|1,0,2]=4 13 B7R0.2 COC(=O)CC(C)=O 24182 [1,0,0,0,0,0|0,0,2]=3 14 B7R0.2 COC(=O)CC(N)=S 16742 [1,0,0,0,0,0|1,1,1]=4 15 B7R0.2 COC(=O)C[C@@H](C)O 13967 [1,0,0,0,0,0|0,0,0]=1 16 B7R0.2 COC(=O)C[C@H](C)O 13965 [1,0,0,0,0,0|0,0,0]=1 17 B7R0.2 COC(=O)\C=C(/C)N 15699 [1,0,0,0,0,0|1,0,2]=4 18 B7R0.4 CCCCCC(C)O 3094 [1,0,0,0,0,0|1,0,1]=3 19 B7R0.4 CCCCC[C@@H](C)O 6739 [1,0,0,0,0,0|1,0,1]=3 20 B7R0.4 CCCCC[C@H](C)O 6736 [1,0,0,0,0,0|1,0,1]=3 21 B7R0.4 CCO\C=C\C(=O)O 20958 [1,0,0,0,0,0|1,0,2]=4 22 B7R0.7 C=C(OCC)OCC 32224 [1,0,0,0,0,0|2,0,0]=3 23 B7R0.7 CC#CC(=O)OCC 45161 [1,0,0,0,0,0|0,0,2]=3 24 B7R0.7 CCCC(N)CCC 12594 [1,0,0,0,0,0|2,0,1]=4 25 B7R0.7 CCOC(=O)C=[N+]=[N-] 23911 [1,0,0,0,0,0|2,0,1]=4 26 B7R0.7 CCOC(=O)CCBr 25427 [1,0,0,0,0,0|1,0,0]=2 27 B7R0.7 CCOC(=O)CCN 10927 [1,0,0,0,0,0|1,0,0]=2 28 B7R0.7 CCOC(=O)CNC 10917 [1,0,0,0,0,0|1,0,0]=2 29 B7R0.7 CCOC(=O)CNN 2459 [1,0,0,0,0,0|2,0,0]=3 30 B7R0.7 CCOC(=O)N=C=O 35995 [1,0,0,0,0,0|1,0,2]=4 31 B7R0.7 CCOC(=O)N=C=S 11182 [1,0,0,0,0,0|1,1,1]=4 32 B7R0.7 CCOC(=O)\C=C\I 11670 [1,0,0,0,0,0|1,0,2]=4 33 B7R0.7 CCOP(C)OCC 35787 [1,0,0,0,0,0|3,0,0]=4 34 B7R0.7 O=C(CCCl)CCCl 2482 [1,0,0,0,0,0|3,0,0]=4 35 B7R0.7 [C-]#[N+]CC(=O)OCC 2345 [1,0,0,0,0,0|1,0,1]=3 36 B9R0.6 CCOC(=O)C(=O)C(C)C 18179 [0,1,0,0,0,0|1,0,1]=3 37 B9R0.6 CCOC(=O)C(Br)C(C)Br 12650 [0,1,0,0,0,0|1,0,0]=2 38 B9R0.6 CCOC(=O)C(C)C(C)=O 15839 [0,1,0,0,0,0|0,0,2]=3 39 B9R0.6 CCOC(=O)C(F)C(C)=O 25422 [0,1,0,0,0,0|0,0,2]=3 40 B9R0.6 CCOC(=O)[C@@H](N)C(C)C 14928 [0,1,0,0,0,0|1,0,0]=2 41 B9R0.6 CCOC(=O)[C@H](O)C(C)C 15559 [0,1,0,0,0,0|1,0,0]=2 42 B9R0.34 CCOC(=O)CC(=O)NN 26207 [0,1,0,0,0,0|1,0,2]=4 43 B9R0.34 CCOC(=O)C[C@@H](O)CCl 5919 [0,1,0,0,0,0|0,0,0]=1 44 B9R0.34 CCOC(=O)C[C@H](O)CC 15561 [0,1,0,0,0,0|0,0,0]=1 45 B9R0.34 CCOC(=O)C[C@H](O)CCl 5783 [0,1,0,0,0,0|0,0,0]=1 46 B9R0.34 CCOC(=O)C[C@H](O)CI 31814 [0,1,0,0,0,0|0,0,0]=1 47 B9R0.34 CCOC(=O)\C=C(/C)NC 12807 [0,1,0,0,0,0|1,0,2]=4 48 B9R0.44 CCOC(=O)CS(C)(=O)=O 19990 [0,1,0,0,0,0|1,0,1]=3 49 B9R0.44 CCOC(=O)C[Si](C)(C)C 16058 [0,1,0,0,0,0|1,1,0]=3 50 B9R1.34 CC1CC(=O)CC(=O)C1 14279 [0,0,0,1,0,0|1,0,2]=4 51 B9R1.34 CC1CC(=O)CC(C)C1 35048 [0,0,0,1,0,0|2,0,0]=3 52 B9R1.41 CC(=O)C1CCOC1=O 6957 [0,0,0,1,0,0|0,0,2]=3 53 B9R1.48 O=C1CCCCC(=O)C1 20261 [0,0,0,1,0,0|1,0,2]=4 54 B9R1.66 CC1(C)CC(=O)CCO1 24423 [0,0,0,1,0,0|3,0,0]=4 55 B9R1.66 CC1(C)CCCC(=O)C1 27316 [0,0,0,1,0,0|2,0,0]=3 56 B9R1.137 CC(=O)CC(=O)C1CC1 21009 [0,0,0,1,0,0|1,0,2]=4 57 B7R0.5 CCOC(=O)C(C)F 13697 [0,0,0,0,1,0|1,0,0]=2 58 B7R0.5 CCOC(=O)C(C)N 10928 [0,0,0,0,1,0|1,0,0]=2 59 B7R0.5 CCOC(=O)C(F)F 29087 [0,0,0,0,1,0|2,0,0]=3 60 B7R0.5 CCOC(=O)[C@@H](C)O 15558 [0,0,0,0,1,0|0,0,0]=1 61 B7R0.5 CCOC(=O)[C@H](C)N 12964 [0,0,0,0,1,0|1,0,0]=2 62 B7R0.5 CCOC(=O)[C@H](C)O 26157 [0,0,0,0,1,0|0,0,0]=1 63 B9R0.48 CCOC(=O)CCC(=O)Cl 44764 [0,0,0,0,0,1|1,0,2]=4 64 B9R0.48 CCOC(=O)CCC(C)=O 11220 [0,0,0,0,0,1|0,0,2]=3 65 B9R0.48 CCOC(=O)CC[N+](=O)[O-] 27586 [0,0,0,0,0,1|2,0,1]=4 66 B9R0.48 CCOC(=O)\C=C\C(C)=O 18129 [0,0,0,0,0,1|0,0,3]=4 67 B6R0.1 C#CC(=O)OCC 4070 [2,0,0,0,0,0|0,0,2]=4 68 B6R0.1 C=CC(=O)OCC 24719 [2,0,0,0,0,0|0,0,2]=4 69 B6R0.1 CC#CC(=O)OC 12783 [2,0,0,0,0,0|0,0,2]=4 70 B6R0.1 CCC(C)CCO 35939 [2,0,0,0,0,0|1,0,1]=4 71 B6R0.1 CCOC(=N)CCl 44863 [2,0,0,0,0,0|2,0,0]=4 72 B6R0.1 CCOC(=O)C#N 26282 [2,0,0,0,0,0|1,0,1]=4 73 B6R0.1 CCOC(=O)C=O 27307 [2,0,0,0,0,0|0,0,2]=4 74 B6R0.1 CCOC(=O)CF 23757 [2,0,0,0,0,0|1,0,0]=3 75 B6R0.1 CCOC(=O)CN 10926 [2,0,0,0,0,0|1,0,0]=3 76 B6R0.1 CCOC(=O)NO 12451 [2,0,0,0,0,0|1,0,0]=3 77 B6R0.1 CNCC(=O)OC 10901 [2,0,0,0,0,0|1,0,0]=3 78 B6R0.1 COC(=O)CCBr 19970 [2,0,0,0,0,0|1,0,0]=3 79 B6R0.1 COC(=O)CCN 10900 [2,0,0,0,0,0|1,0,0]=3 80 B6R0.1 COC(C)CCO 35942 [2,0,0,0,0,0|1,0,1]=4 81 B6R0.1 O=C(CBr)CCBr 35308 [2,0,0,0,0,0|2,0,0]=4 82 B6R0.1 [C-]#[N+]CC(=O)OC 36045 [2,0,0,0,0,0|1,0,1]=4 83 B6R0.2 CC(O)CC(=O)O 13860 [2,0,0,0,0,0|0,0,0]=2 84 B6R0.2 CN(C)CC(=O)O 21520 [2,0,0,0,0,0|2,0,0]=4 85 B6R0.2 C[C@@H](N)CC(=O)O 30087 [2,0,0,0,0,0|1,0,0]=3 86 B6R0.2 C[C@@H](O)C[C@@H](C)O 6726 [2,0,0,0,0,0|0,0,2]=4 87 B6R0.2 C[C@H](N)CC(=O)O 13856 [2,0,0,0,0,0|1,0,0]=3 88 B6R0.2 C[C@H](O)C[C@H](C)O 6728 [2,0,0,0,0,0|0,0,2]=4 89 B6R0.2 O=C(O)CC(=O)O 35063 [2,0,0,0,0,0|1,0,1]=4 90 B6R0.4 CCCC[C@@H](C)N 6753 [2,0,0,0,0,0|1,0,1]=4 91 B6R0.4 CCCC[C@@H](C)O 6730 [2,0,0,0,0,0|0,0,1]=3 92 B6R0.4 CCCC[C@H](C)N 6750 [2,0,0,0,0,0|1,0,1]=4 93 B6R0.4 CCCC[C@H](C)O 6732 [2,0,0,0,0,0|0,0,1]=3 94 B6R0.4 COCCC(O)Br 10478 [2,0,0,0,0,0|1,0,1]=4 95 B6R0.6 CCCCNCC 10254 [2,0,0,0,0,0|1,0,1]=4 96 B6R0.6 CCCCOCC 12525 [2,0,0,0,0,0|0,0,1]=3 97 B6R0.6 CCC\C=C\CO 18917 [2,0,0,0,0,0|1,0,1]=4 98 B6R0.6 CCOCCCO 1937 [2,0,0,0,0,0|0,0,1]=3 99 B8R0.2 COC(=O)C(N)C(C)=O 24594 [1,1,0,0,0,0|0,0,2]=4 100 B8R0.2 COC(=O)[C@@H](N)C(C)C 10897 [1,1,0,0,0,0|1,0,0]=3 101 B8R0.2 COC(=O)[C@@H](N)[C@@H](C)O 19049 [1,1,0,0,0,0|0,0,0]=2 102 B8R0.2 COC(=O)[C@H](N)C(C)C 10898 [1,1,0,0,0,0|1,0,0]=3 103 B8R0.19 CCC(=O)CC(=O)CC 21961 [1,1,0,0,0,0|0,0,2]=4 104 B8R0.19 CCC(=O)CC(=O)OC 18684 [1,1,0,0,0,0|0,0,2]=4 105 B8R0.19 CC[C@@H](N)CC(=O)OC 23281 [1,1,0,0,0,0|1,0,0]=3 106 B8R0.19 CC[C@H](O)CC(=O)OC 21119 [1,1,0,0,0,0|0,0,0]=2 107 B8R0.19 COC(=O)CC(=O)CCl 11042 [1,1,0,0,0,0|0,0,2]=4 108 B8R0.19 COC(=O)CC(O)CCl 21114 [1,1,0,0,0,0|0,0,0]=2 109 B8R0.19 COC(=O)C[C@H](O)CBr 15563 [1,1,0,0,0,0|0,0,0]=2 110 B8R0.23 CC(C)OC(=O)[C@H](C)N 20221 [1,1,0,0,0,0|2,0,0]=4 111 B8R0.23 CC(C)OC(=O)[C@H](C)N 24811 [1,1,0,0,0,0|2,0,0]=4 112 B8R0.24 COC(=O)CC(F)(F)F 36177 [1,1,0,0,0,0|2,0,0]=4 113 B8R0.7 CCCCCCC(C)O 21480 [1,1,0,0,0,0|1,0,1]=4 114 B8R0.7 CCCCCC[C@@H](C)O 6072 [1,1,0,0,0,0|1,0,1]=4 115 B8R0.7 CCCCCC[C@H](C)O 17259 [1,1,0,0,0,0|1,0,1]=4 116 B8R0.7 CCCCCC[C@H](C)O 6073 [1,1,0,0,0,0|1,0,1]=4 117 B8R0.1 C=COC(=O)CCCC 13121 [1,1,0,0,0,0|0,0,2]=4 118 B8R0.1 CCOC(=O)CCC#N 31621 [1,1,0,0,0,0|0,0,1]=3 119 B8R0.1 CCOC(=O)CCCBr 3949 [1,1,0,0,0,0|0,0,0]=2 120 B8R0.1 CCOC(=O)CCCI 35852 [1,1,0,0,0,0|0,0,0]=2 121 B8R0.1 CCOC(=O)NCCCl 23479 [1,1,0,0,0,0|1,0,0]=3 122 B8R0.1 CCOC(=O)\C=C\CBr 35147 [1,1,0,0,0,0|0,0,2]=4 123 B8R0.3 C=C(CO)C(=O)OCC 32236 [1,1,0,0,0,0|0,0,1]=3 124 B8R0.3 CCOC(=O)C(=O)CBr 17198 [1,1,0,0,0,0|1,0,1]=4 125 B8R0.3 CCOC(=O)C(=O)CC 24313 [1,1,0,0,0,0|0,0,1]=3 126 B8R0.3 CCOC(=O)[C@@H](N)CO 19044 [1,1,0,0,0,0|0,0,0]=2 127 B8R0.3 CCOC(=O)[C@@H](N)CS 10909 [1,1,0,0,0,0|0,1,0]=3 128 B8R0.30 CCOP(C)(=O)OCC 44741 [1,1,0,0,0,0|2,0,0]=4 129 B8R0.14 CCOC(=O)C(C)(C)N 16478 [0,1,0,0,1,0|1,0,0]=3 130 B8R0.14 CCOC(=O)C(C)(F)F 35783 [0,1,0,0,1,0|1,0,0]=3 131 B8R0.14 CCOC(=O)C(F)(F)Br 16953 [0,1,0,0,1,0|2,0,0]=4 132 B8R0.14 CCOC(=O)C(F)(F)Cl 12573 [0,1,0,0,1,0|2,0,0]=4 133 B8R0.14 CCOC(=O)C(F)(F)F 12576 [0,1,0,0,1,0|2,0,0]=4 134 B10R0.26 CCOC(=O)CC(=O)C(F)F 21933 [0,1,0,0,0,1|2,0,0]=4 135 B10R0.26 CCOC(=O)C[C@H](O)C(C)C 15562 [0,1,0,0,0,1|1,0,0]=3 136 B10R0.32 CCOC(=O)C(=O)CC(C)=O 35292 [0,1,0,0,0,1|0,0,2]=4 137 B10R0.32 CCOC(=O)[C@@H](N)CC(C)C 18876 [0,1,0,0,0,1|1,0,0]=3 138 B10R0.6 COCCOC(=O)CC(C)=O 35975 [0,2,0,0,0,0|0,0,2]=4 139 B10R0.36 CCOC(=O)C(C)(C)C(=O)O 22627 [0,2,0,0,0,0|1,0,1]=4 140 B10R0.36 CCOC(=O)C(C)(C)C(C)=O 23357 [0,2,0,0,0,0|0,0,2]=4 141 B10R0.36 CCOC(=O)C(F)(F)C(C)=O 24799 [0,2,0,0,0,0|0,0,2]=4 142 B10R0.2 CCOC(=O)CC(=O)OCC 23745 [0,2,0,0,0,0|0,0,2]=4 143 B10R0.2 CCOC(=O)C[C@@H](O)CC#N 21112 [0,2,0,0,0,0|0,0,0]=2 144 B10R0.2 CCOC(=O)C[C@H](O)CC#N 5748 [0,2,0,0,0,0|0,0,0]=2 145 B10R0.34 CCOC(=O)\C=C(\CBr)OC 15228 [0,2,0,0,0,0|0,0,2]=4 146 B10R0.31 CC(C)(C)OC(=O)CC(=O)O 13754 [0,2,0,0,0,0|1,0,1]=4 147 B8R1.4 CN1CCCC(O)C1 6759 [1,0,0,1,0,0|2,0,0]=4 148 B8R1.4 NC1CCCC(O)C1 12673 [1,0,0,1,0,0|1,0,1]=4 149 B8R1.4 NC1CCNC(=O)C1 22226 [1,0,0,1,0,0|2,0,0]=4 150 B8R1.4 N[C@@H]1CCC[C@H](O)C1 19468 [1,0,0,1,0,0|1,0,1]=4 151 B8R1.4 N[C@H]1CCC[C@H](O)C1 19472 [1,0,0,1,0,0|1,0,1]=4 152 B8R1.4 O=C1CCCC(=O)C1 11104 [1,0,0,1,0,0|0,0,2]=4 153 B8R1.4 OC1CCCC(O)C1 44853 [1,0,0,1,0,0|0,0,2]=4 154 B8R1.18 CC1=NC(C)OC1C 8654 [1,0,0,1,0,0|2,0,0]=4 155 B8R1.18 CC1CC(=O)N(C)C1 24945 [1,0,0,1,0,0|2,0,0]=4 156 B8R1.51 CC1(C)CCC(=O)N1 22248 [1,0,0,1,0,0|2,0,0]=4 157 B8R1.51 CC1(C)CCC(=O)O1 25722 [1,0,0,1,0,0|2,0,0]=4 158 B8R1.51 CC1(C)CNC(=O)C1 25550 [1,0,0,1,0,0|2,0,0]=4 159 B8R1.72 CC1(O)CCCCC1 20381 [1,0,0,1,0,0|1,0,1]=4 160 B8R1.72 CC1(O)CCCCC1 26390 [1,0,0,1,0,0|1,0,1]=4 161 B8R1.72 CC1(O)CCNCC1 17607 [1,0,0,1,0,0|1,0,1]=4 162 B8R1.72 CC1(O)CCNCC1 30335 [1,0,0,1,0,0|1,0,1]=4 163 B8R1.37 CCOC(=O)C1CC1 11840 [1,0,0,1,0,0|0,0,0]=2 164 B8R1.5 CC1CCCCC1=O 15725 [0,0,0,1,1,0|2,0,0]=4 165 B8R1.5 N[C@H]1CCCNC1=O 17890 [0,0,0,1,1,0|2,0,0]=4 166 B8R1.5 O=C1CCCCC1Br 17636 [0,0,0,1,1,0|2,0,0]=4 167 B10R1.138 CCCC(=O)OC[C@@H]1CO1 5837 [0,0,0,1,0,1|1,0,0]=3 168 B10R1.138 CCCC(=O)OC[C@H]1CO1 5834 [0,0,0,1,0,1|1,0,0]=3 169 B10R1.140 CCOC(=O)C1CC(O)C1 27136 [0,0,0,1,0,1|0,0,0]=2 170 B10R1.61 CC(C)C1CCCCC1=O 20246 [0,1,0,1,0,0|2,0,0]=4 171 B10R1.291 CC(=O)C1(C)CCOC1=O 24344 [0,1,0,1,0,0|0,0,2]=4 172 B10R1.329 CC1(C)OC(=O)CC(=O)O1 13988 [0,1,0,1,0,0|1,0,1]=4 173 B10R1.329 CC1=CC(=O)OC(C)(C)O1 20364 [0,1,0,1,0,0|0,0,2]=4 174 B10R2.71 O=C1C[C@@H]2CC[C@H](C1)N2 17374 [0,0,0,2,0,0|2,0,0]=4 175 B6R0.3 CC(C)C(=O)CBr 35792 [1,0,0,0,1,0|2,0,0]=4 176 B6R0.3 CCC(=O)C(=O)O 24837 [1,0,0,0,1,0|1,0,1]=4 177 B6R0.3 COC(=O)C(C)=O 35415 [1,0,0,0,1,0|0,0,2]=4 178 B6R0.3 COC(=O)C(C)N 10905 [1,0,0,0,1,0|1,0,0]=3 179 B6R0.3 COC(=O)C(F)F 29091 [1,0,0,0,1,0|2,0,0]=4 180 B6R0.3 COC(=O)[C@@H](C)N 10885 [1,0,0,0,1,0|1,0,0]=3 181 B6R0.3 COC(=O)[C@@H](C)O 6056 [1,0,0,0,1,0|0,0,0]=2 182 B6R0.3 COC(=O)[C@H](C)Cl 6064 [1,0,0,0,1,0|1,0,0]=3 183 B6R0.3 COC(=O)[C@H](C)N 10884 [1,0,0,0,1,0|1,0,0]=3 184 B6R0.3 COC(=O)[C@H](C)O 12893 [1,0,0,0,1,0|0,0,0]=2 185 B10R0.3 CCOC(=O)CCCC(C)=O 27277 [0,0,0,0,0,2|0,0,2]=4