0 B7R0.5 CC(C)C(OCCl)=O AK163215 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.5 CCC[C@H](N)C(O)=O AK-44188 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.5 CCC[C@H](O)C(O)=O AK129361 [0,0,0,0,0,0|2,0,2]=4 3 B7R0.5 CCOC(=O)C(C)N AK-46063 [0,0,0,0,0,0|1,0,1]=2 4 B7R0.5 CCOC(=O)C(N)=O AK-45440 [0,0,0,0,0,0|1,0,0]=1 5 B7R0.5 CCOC([C@@H](C)O)=O AK-46630 [0,0,0,0,0,0|0,0,2]=2 6 B7R0.5 C[C@H](N)C(OCC)=O AK-49256 [0,0,0,0,0,0|1,0,1]=2 7 B7R0.5 N[C@H](C)C(OCC)=O AK-49997 [0,0,0,0,0,0|1,0,1]=2 8 B7R0.5 O=C(OCC)C(N)=S AK-45462 [0,0,0,0,0,0|1,1,0]=2 9 B7R0.5 [C@H](C(=O)O)(CCC)N AK-41024 [0,0,0,0,0,0|3,0,1]=4 10 B6R0.1 CCCC(NN)=O AK-95909 [1,0,0,0,0,0|3,0,0]=4 11 B6R0.1 O=C(NCC)CN AK-65785 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.1 O=C(OC)CCBr AK-91613 [1,0,0,0,0,0|3,0,0]=4 13 B6R0.1 O=C(OC)CCN AK-46776 [1,0,0,0,0,0|3,0,0]=4 14 B6R0.1 O=C(OC)CCO AK-83355 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.1 O=C(OC)CNC AK-58375 [1,0,0,0,0,0|3,0,0]=4 16 B6R0.1 O=C(OC)OCC AK397345 [1,0,0,0,0,0|1,0,0]=2 17 B6R0.1 O=C(OCC)CO AK-98662 [1,0,0,0,0,0|0,0,2]=3 18 B6R0.3 C(C(N)C(O)=O)C AK-46591 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.3 CC(N(CC)C)=O AK149250 [1,0,0,0,0,0|2,0,0]=3 20 B6R0.3 CC(N)C(OC)=O AK-48822 [1,0,0,0,0,0|1,0,1]=3 21 B6R0.3 CCC(=O)C(O)=O AK-48379 [1,0,0,0,0,0|1,0,0]=2 22 B6R0.3 CCC(N(C)C)=O AK105976 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.3 CC[C@@H](C)C(O)=O AK-77439 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.3 CC[C@@H](N)C(O)=O AK-41592 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.3 CC[C@H](N)C(N)=O AK-49090 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.3 CC[C@H](N)C(O)=O AK-46752 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.3 CC[C@H](O)C(O)=O AK-34732 [1,0,0,0,0,0|1,0,2]=4 28 B6R0.3 COC(C)C(O)=O AK-49797 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.3 C[C@H](N)C(NC)=O AK-90374 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.3 C[C@H](OC)C(O)=O AK167072 [1,0,0,0,0,0|2,0,1]=4 31 B6R0.3 C\C=C(O)\C(O)=O AK149482 [1,0,0,0,0,0|1,0,2]=4 32 B6R0.3 N[C@@H](C)C(OC)=O AK-46616 [1,0,0,0,0,0|1,0,1]=3 33 B6R0.3 N[C@H](C)C(OC)=O AK-49396 [1,0,0,0,0,0|1,0,1]=3 34 B6R0.3 O=C(N(C)C)CN AK-33842 [1,0,0,0,0,0|3,0,0]=4 35 B6R0.3 O=C(N(C)C)CN AK-39204 [1,0,0,0,0,0|3,0,0]=4 36 B6R0.3 O=C([O-])C(OC)=O AK670985 [1,0,0,0,0,0|1,0,0]=2 37 B6R0.4 CC(CCCCl)=O AK-48368 [1,0,0,0,0,0|2,0,1]=4 38 B6R0.4 CC(OCCBr)=O AK165045 [1,0,0,0,0,0|3,0,0]=4 39 B6R0.4 CCCCC([O-])=O AK163205 [1,0,0,0,0,0|2,0,1]=4 40 B6R0.4 NC(OCCC)=O AK116320 [1,0,0,0,0,0|3,0,0]=4 41 B8R0.3 C(OC(C(=NO)Cl)=O)C AK-23903 [0,1,0,0,0,0|1,0,1]=3 42 B8R0.3 C=C(CO)C(OCC)=O AK-45452 [0,1,0,0,0,0|1,0,0]=2 43 B8R0.3 CC(C#N)C(OCC)=O AK-98818 [0,1,0,0,0,0|1,0,1]=3 44 B8R0.3 CCC(C(OCC)=O)=O AK-75904 [0,1,0,0,0,0|0,0,0]=1 45 B8R0.3 CCOC(=O)C(N)CO AK-81620 [0,1,0,0,0,0|1,0,1]=3 46 B8R0.3 CCOC([C@@H](CO)N)=O AK-49218 [0,1,0,0,0,0|1,0,1]=3 47 B8R0.3 CC[C@H](N)C(OCC)=O AK342326 [0,1,0,0,0,0|1,0,1]=3 48 B8R0.3 N[C@@H](CS)C(OCC)=O AK-49182 [0,1,0,0,0,0|1,0,1]=3 49 B8R0.3 O=C(OCC)C(CBr)=O AK-96394 [0,1,0,0,0,0|0,0,0]=1 50 B8R0.3 O=C(OCC)C(NN)=O AK-65253 [0,1,0,0,0,0|1,0,0]=2 51 B8R0.3 [C@H](N)(CO)C(=O)OCC AK-49623 [0,1,0,0,0,0|1,0,1]=3 52 B8R0.8 C[C@H](N)C(CCCC)=O AK-49433 [0,1,0,0,0,0|2,0,1]=4 53 B8R0.14 CCOC(=O)C(C)(C)N AK-54013 [0,1,0,0,0,0|1,0,1]=3 54 B8R0.23 CC(C)OC([C@H](C)N)=O AK-40023 [0,1,0,0,0,0|1,0,1]=3 55 B8R0.23 C[C@H](N)C(OC(C)C)=O AK136097 [0,1,0,0,0,0|1,0,1]=3 56 B8R1.5 FC1CCCCC1=O AK-79364 [0,0,0,1,0,0|2,0,1]=4 57 B8R1.5 NC1CCCCC1=O AK110393 [0,0,0,1,0,0|2,0,1]=4 58 B8R1.5 NC1CCCNC1=O AK-32522 [0,0,0,1,0,0|2,0,1]=4 59 B8R1.5 O=C1C(CCCC1)=O AK-46655 [0,0,0,1,0,0|1,0,0]=2 60 B8R1.5 O=C1N(N)CCCC1 AK132922 [0,0,0,1,0,0|3,0,0]=4 61 B8R1.5 O=C1NCCCC1N AK-58866 [0,0,0,1,0,0|2,0,1]=4 62 B8R1.5 O=C1NCCCC1O AK-25552 [0,0,0,1,0,0|1,0,2]=4 63 B8R1.5 O=C1NCCC[C@@H]1N AK-34760 [0,0,0,1,0,0|2,0,1]=4 64 B8R1.5 O=C1NCCN[C@@H]1C AK102951 [0,0,0,1,0,0|2,0,1]=4 65 B8R1.7 CC(=O)C1=CC=NO1 AK-68495 [0,0,0,1,0,0|2,0,1]=4 66 B8R1.7 CC(C1SCCN1)=O AK163728 [0,0,0,1,0,0|1,1,1]=4 67 B8R1.7 O1CCC[C@@H]1C(=O)O AK-50525 [0,0,0,1,0,0|2,0,1]=4 68 B8R1.7 O1CCC[C@H]1C(=O)O AK-36642 [0,0,0,1,0,0|2,0,1]=4 69 B8R1.7 O=C(C1=CCCC1)O AK-33463 [0,0,0,1,0,0|3,0,0]=4 70 B8R1.7 OC(=O)C1CCCO1 AK-60899 [0,0,0,1,0,0|2,0,1]=4 71 B8R1.54 OC(=O)C(=O)C1CC1 AK110685 [0,0,0,1,0,0|2,0,0]=3 72 B8R0.5 C(=O)(NC(C)C)CCC AK-95275 [0,0,0,0,0,1|2,0,1]=4 73 B8R0.5 C(C(OCC)=O)C(C)O AK-73006 [0,0,0,0,0,1|0,0,2]=3 74 B8R0.5 CCOC(=O)OC(C)Cl AK109787 [0,0,0,0,0,1|1,0,1]=3 75 B8R0.5 O=C(OCC)CC(N)=O AK-44357 [0,0,0,0,0,1|1,0,0]=2 76 B8R0.5 O=C(OCC)CC(N)=S AK109338 [0,0,0,0,0,1|1,1,0]=3 77 B8R0.5 O=C([O-])CC(OCC)=O AK-88661 [0,0,0,0,0,1|1,0,0]=2 78 B8R0.5 O[C@@H](CC(=O)OCC)C AK-44441 [0,0,0,0,0,1|0,0,2]=3 79 B5R0.3 C=CC(NC)=O AK115593 [2,0,0,0,0,0|1,0,1]=4 80 B5R0.3 CCC(CN)=O AK-38468 [2,0,0,0,0,0|1,0,1]=4 81 B5R0.3 CCC(CO)=O AK149491 [2,0,0,0,0,0|0,0,2]=4 82 B5R0.3 CNC(=O)CCl AK-82796 [2,0,0,0,0,0|2,0,0]=4 83 B5R0.3 NCC(OC)=O AK-43994 [2,0,0,0,0,0|1,0,1]=4 84 B5R0.3 NNC(OC)=O AK109362 [2,0,0,0,0,0|2,0,0]=4 85 B5R0.3 O=C(OC)CO AK-98661 [2,0,0,0,0,0|0,0,2]=4 86 B5R0.5 C(C(=O)O)(=O)O AK-40231 [2,0,0,0,0,0|1,0,0]=3 87 B5R0.5 C=C(F)C(O)=O AK107642 [2,0,0,0,0,0|1,0,1]=4 88 B5R0.5 C[C@@H](N)C(O)=O AK-47635 [2,0,0,0,0,0|1,0,1]=4 89 B5R0.5 N[C@@H](C)C(O)=O AK-49082 [2,0,0,0,0,0|1,0,1]=4 90 B5R0.5 N[C@@H](C)C(O)=O AK650445 [2,0,0,0,0,0|1,0,1]=4 91 B5R0.5 O=C(O)C(O)=O AK116416 [2,0,0,0,0,0|1,0,0]=3 92 B5R0.5 O=C([O-])C([O-])=O AK112218 [2,0,0,0,0,0|1,0,1]=4 93 B7R0.2 C[C@@H](N)CC(OC)=O AK175410 [1,1,0,0,0,0|2,0,0]=4 94 B7R0.2 C[C@@H](O)CC(OC)=O AK-54453 [1,1,0,0,0,0|2,0,0]=4 95 B7R0.2 C[C@H](O)CC(OC)=O AK-48318 [1,1,0,0,0,0|2,0,0]=4 96 B7R0.2 OCC(OC(C)C)=O AK-48397 [1,1,0,0,0,0|0,0,2]=4 97 B7R0.3 C=CC(NCCN)=O AK142923 [1,1,0,0,0,0|1,0,1]=4 98 B7R0.3 O=C(OC)CCCBr AK-94853 [1,1,0,0,0,0|2,0,0]=4 99 B7R0.3 O=C(OC)CCNC AK-85857 [1,1,0,0,0,0|2,0,0]=4 100 B7R0.7 C(C)OC(CCI)=O AK-46570 [1,1,0,0,0,0|0,0,1]=3 101 B7R0.7 CC#CC(OCC)=O AK-44989 [1,1,0,0,0,0|0,0,1]=3 102 B7R0.7 CCOC(=O)CCBr AK-76993 [1,1,0,0,0,0|0,0,1]=3 103 B7R0.7 CCOC(=O)CCO AK-41251 [1,1,0,0,0,0|0,0,1]=3 104 B7R0.7 O=C(NCC)NCC AK116700 [1,1,0,0,0,0|1,0,1]=4 105 B7R0.7 O=C(OCC)C#CBr AK127753 [1,1,0,0,0,0|0,0,2]=4 106 B7R0.7 O=C(OCC)CCN AK-49791 [1,1,0,0,0,0|0,0,1]=3 107 B7R0.7 O=C(OCC)CNC AK-44190 [1,1,0,0,0,0|0,0,1]=3 108 B7R0.7 O=C(OCC)CNN AK-50556 [1,1,0,0,0,0|1,0,1]=4 109 B7R0.7 O=C(OCC)OCCl AK128867 [1,1,0,0,0,0|1,0,0]=3 110 B7R0.7 O=C(OCC)\C=C\I AK117013 [1,1,0,0,0,0|0,0,1]=3 111 B7R0.10 CCC(N)C(OC)=O AK115477 [1,1,0,0,0,0|2,0,0]=4 112 B7R0.10 CC[C@@H](C(OC)=O)N AK342755 [1,1,0,0,0,0|2,0,0]=4 113 B7R0.10 CC[C@@H](N)C(OC)=O AK115954 [1,1,0,0,0,0|2,0,0]=4 114 B7R0.10 CC[C@H](N)C(OC)=O AK158355 [1,1,0,0,0,0|2,0,0]=4 115 B7R0.14 NC(C(=O)OC)(C)C AK-46629 [1,1,0,0,0,0|1,0,1]=4 116 B7R0.15 CC(N(CC)CC)=O AK105973 [1,1,0,0,0,0|2,0,0]=4 117 B7R0.16 CC(C)C(C(O)=O)=O AK-82417 [1,1,0,0,0,0|1,0,0]=3 118 B7R0.16 CC(C)C(C([O-])=O)=O AK109059 [1,1,0,0,0,0|1,0,0]=3 119 B7R0.16 CN(C(C(=O)O)=O)C AK-49052 [1,1,0,0,0,0|2,0,0]=4 120 B7R0.4 CC(OCCCCl)=O AK167628 [1,1,0,0,0,0|2,0,0]=4 121 B7R0.4 O=C(N)COCCCl AK113880 [1,1,0,0,0,0|1,0,1]=4 122 B7R0.4 O=C(O)\C=C\OCC AK-46090 [1,1,0,0,0,0|1,0,0]=3 123 B7R0.6 CC(NNC(C)C)=O AK118752 [1,1,0,0,0,0|2,0,0]=4 124 B9R0.6 CC(Br)C(C(OCC)=O)=O AK-50500 [0,1,0,0,0,1|1,0,1]=4 125 B9R0.6 CC(C(C)C(OCC)=O)=O AK-72552 [0,1,0,0,0,1|0,0,0]=2 126 B9R0.6 CC(C)C(N)C(OCC)=O AK117096 [0,1,0,0,0,1|1,0,1]=4 127 B9R0.6 N[C@H](C(C)C)C(OCC)=O AK-50082 [0,1,0,0,0,1|1,0,1]=4 128 B9R0.6 [C@H](C)(O)[C@@H](N)C(=O)OCC AK-89761 [0,1,0,0,0,1|0,0,2]=4 129 B9R0.6 [C@H](N)(C(C)C)C(=O)OCC AK-46082 [0,1,0,0,0,1|1,0,1]=4 130 B9R0.34 CCC(CC(OCC)=O)=O AK-49828 [0,1,0,0,0,1|0,0,0]=2 131 B9R0.34 CCCC(CC(OC)=O)=O AK-93760 [0,1,0,0,0,1|1,0,0]=3 132 B9R0.34 O=C(OC)CC(COC)=O AK-76878 [0,1,0,0,0,1|2,0,0]=4 133 B9R0.34 O=C(OCC)CC(NN)=O AK-81585 [0,1,0,0,0,1|1,0,0]=3 134 B9R0.34 O=C(OCC)C[C@H](O)CCl AK-50772 [0,1,0,0,0,1|0,0,2]=4 135 B9R0.34 O=C(OCC)\C=C(C)\C=O AK-45194 [0,1,0,0,0,1|0,0,0]=2 136 B9R0.44 C(C)OC(CC(C)(C)N)=O AK-39600 [0,1,0,0,0,1|1,0,1]=4 137 B9R0.44 CCOC(=O)CC(C)(C)O AK-78216 [0,1,0,0,0,1|0,0,2]=4 138 B9R0.44 CCOC(=O)CS(C)(=O)=O AK-48256 [0,1,0,0,0,1|1,0,0]=3 139 B9R0.44 O=C(OCC)C[Si](C)(C)C AK106228 [0,1,0,0,0,1|1,1,0]=4 140 B9R0.53 O=C(OC(Cl)C)OC(C)C AK114647 [0,1,0,0,0,1|1,0,1]=4 141 B9R0.53 O=C(OC(Cl)C)OC(Cl)C AK402194 [0,1,0,0,0,1|1,0,1]=4 142 B9R0.19 O=C(OCC)C(C)(C)CO AK-88575 [0,2,0,0,0,0|0,0,2]=4 143 B9R0.35 C(C)CC(C(OCC)=O)=O AK-46676 [0,2,0,0,0,0|0,0,0]=2 144 B9R0.35 CCOC(=N)C(=O)OCC AK-49026 [0,2,0,0,0,0|1,0,0]=3 145 B9R0.35 O=C(OCC)C([CH-]C#N)=O AK145423 [0,2,0,0,0,0|0,0,1]=3 146 B9R0.35 O=C(OCC)C([CH-]C#N)=O AK151966 [0,2,0,0,0,0|0,0,1]=3 147 B9R0.35 [C@H](N)(CCC)C(=O)OCC AK-41697 [0,2,0,0,0,0|1,0,1]=4 148 B9R0.37 CCC(C#N)C(OCC)=O AK113484 [0,2,0,0,0,0|1,0,1]=4 149 B9R0.37 O=C(OCC)C(C=O)C=O AK-40239 [0,2,0,0,0,0|0,0,2]=4 150 B9R0.47 C(C(=C)C)(=O)NCCCN AK-39332 [0,2,0,0,0,0|2,0,0]=4 151 B9R0.47 C[C@H](N)C(OCCCC)=O AK-76562 [0,2,0,0,0,0|1,0,1]=4 152 B9R0.57 C[C@H](N)C(OC(C)(C)C)=O AK-46060 [0,2,0,0,0,0|1,0,1]=4 153 B9R0.57 NN(C(OC(C)(C)C)=O)C AK-43605 [0,2,0,0,0,0|2,0,0]=4 154 B9R0.57 N[C@H](C)C(OC(C)(C)C)=O AK-49965 [0,2,0,0,0,0|1,0,1]=4 155 B7R1.2 FC1COC(=O)O1 AK111108 [1,0,0,1,0,0|2,0,0]=4 156 B7R1.2 O=C1OC(C)CC1 AK117314 [1,0,0,1,0,0|0,0,1]=3 157 B7R1.2 O=C1OC[C@@H](C)N1 AK115788 [1,0,0,1,0,0|2,0,0]=4 158 B7R1.2 O=C1OC[C@@H](C)O1 AK109386 [1,0,0,1,0,0|1,0,0]=3 159 B7R1.2 O=C1OC[C@H](C)O1 AK109427 [1,0,0,1,0,0|1,0,0]=3 160 B7R1.3 O=C1CCCCO1 AK101117 [1,0,0,1,0,0|0,0,1]=3 161 B7R1.3 O=C1NCCC=C1 AK110027 [1,0,0,1,0,0|1,0,1]=4 162 B7R1.3 O=C1NCCCN1 AK-40132 [1,0,0,1,0,0|2,0,0]=4 163 B7R1.3 O=C1OCCOC1 AK117129 [1,0,0,1,0,0|0,0,2]=4 164 B7R1.3 O=S1OCCCO1 AK307879 [1,0,0,1,0,0|2,0,0]=4 165 B7R1.4 N[C@@H]1CCOC1=O AK-44454 [1,0,0,1,0,0|1,0,1]=4 166 B7R1.4 N[C@H]1CCOC1=O AK-41531 [1,0,0,1,0,0|1,0,1]=4 167 B7R1.4 O=C1C(CCO1)Br AK-35370 [1,0,0,1,0,0|1,0,1]=4 168 B7R1.4 O=C1C(O)=CCC1 AK-43709 [1,0,0,1,0,0|1,0,1]=4 169 B7R1.4 O=C1NCCN1C AK-78526 [1,0,0,1,0,0|2,0,0]=4 170 B7R1.4 O=C1OCCC1N AK543042 [1,0,0,1,0,0|1,0,1]=4 171 B7R1.4 O=C1OCC[C@@H]1O AK-86194 [1,0,0,1,0,0|0,0,2]=4 172 B9R1.41 CC(=O)N1C=COC1=O AK-82187 [0,0,0,1,0,1|0,0,2]=4 173 B9R1.41 CC(=O)N1CCNC1=O AK-81684 [0,0,0,1,0,1|1,0,0]=3 174 B9R1.48 C1(CCCCC(C1)=O)=O AK-49302 [0,0,0,1,0,1|1,0,0]=3 175 B9R1.48 O=C1CC(CCCN1)=O AK163792 [0,0,0,1,0,1|1,0,0]=3 176 B9R1.137 CC(CC(C1CC1)=O)=O AK-84405 [0,0,0,1,0,1|1,0,0]=3 177 B9R1.3 O=C1CCCC(N1C)=O AK163887 [0,1,0,1,0,0|2,0,0]=4 178 B9R1.37 O=C1C(C)OC(C)=C1O AK109077 [0,1,0,1,0,0|2,0,0]=4 179 B9R1.11 O=C(C1=CCCC1)OC AK-39180 [0,1,0,1,0,0|2,0,0]=4 180 B9R1.33 CCOC1=C(C)N=CO1 AK-51318 [0,1,0,1,0,0|1,0,1]=4 181 B9R1.73 O=C(C1CNC1)OCC AK-51603 [0,1,0,1,0,0|1,0,1]=4 182 B9R1.74 C(C)OC(=O)C1(CC1)N AK-26900 [0,1,0,1,0,0|1,0,1]=4 183 B9R1.74 O=C(C1(Br)CC1)OCC AK-78046 [0,1,0,1,0,0|1,0,1]=4 184 B9R1.74 O=C(C1(C)CC1)OCC AK-32041 [0,1,0,1,0,0|1,0,1]=4 185 B9R1.6 O=C(C1=CCCCO1)O AK-78816 [0,1,0,1,0,0|2,0,0]=4 186 B9R1.35 CC(=O)C1=CC=C(C)O1 AK-77189 [0,1,0,1,0,0|1,0,1]=4 187 B9R1.35 CC(=O)C1=NC(C)=CO1 AK-80747 [0,1,0,1,0,0|1,0,1]=4 188 B9R1.35 CC(=O)C1=NOC(C)=C1 AK-47045 [0,1,0,1,0,0|1,0,1]=4 189 B9R2.39 O=C1O[C@@H]2CN[C@H]1C2 AK-42226 [0,0,0,2,0,0|1,0,1]=4 190 B9R0.48 CC(CCC(OCC)=O)=O AK109266 [0,0,0,0,0,2|0,0,0]=2 191 B9R0.48 CCOC(=O)/C=C/C(O)=O AK-48066 [0,0,0,0,0,2|1,0,0]=3 192 B9R0.48 CCOC(=O)/C=C/N(C)C AK110935 [0,0,0,0,0,2|2,0,0]=4 193 B9R0.48 CCOC(=O)C=CN(C)C AK-51660 [0,0,0,0,0,2|2,0,0]=4 194 B9R0.48 O=C(O)CCC(OCC)=O AK130461 [0,0,0,0,0,2|1,0,0]=3