0 B8R0.5 C(=O)(NC(C)C)CCC AK-95275 [0,0,0,0,0,0|3,0,0]=3 1 B8R0.5 C(C(OCC)=O)C(C)O AK-73006 [0,0,0,0,0,0|0,0,0]=0 2 B8R0.5 CCOC(=O)OC(C)Cl AK109787 [0,0,0,0,0,0|2,0,0]=2 3 B8R0.5 O=C(OCC)CC(N)=O AK-44357 [0,0,0,0,0,0|1,0,2]=3 4 B8R0.5 O=C(OCC)CC(N)=S AK109338 [0,0,0,0,0,0|1,1,1]=3 5 B8R0.5 O=C([O-])CC(OCC)=O AK-88661 [0,0,0,0,0,0|1,0,2]=3 6 B8R0.5 O[C@@H](CC(=O)OCC)C AK-44441 [0,0,0,0,0,0|0,0,0]=0 7 B7R0.2 C[C@@H](N)CC(OC)=O AK175410 [1,0,0,0,0,0|1,0,0]=2 8 B7R0.2 C[C@@H](O)CC(OC)=O AK-54453 [1,0,0,0,0,0|0,0,0]=1 9 B7R0.2 C[C@H](O)CC(OC)=O AK-48318 [1,0,0,0,0,0|0,0,0]=1 10 B7R0.2 O=C(O)CC(OC)=O AK-77136 [1,0,0,0,0,0|1,0,1]=3 11 B7R0.2 O=C(OC)CC(N)=O AK127795 [1,0,0,0,0,0|1,0,2]=4 12 B7R0.2 OCC(OC(C)C)=O AK-48397 [1,0,0,0,0,0|3,0,0]=4 13 B7R0.4 CC(O)CNCCO AK142435 [1,0,0,0,0,0|3,0,0]=4 14 B7R0.4 O=C(O)\C=C\OCC AK-46090 [1,0,0,0,0,0|1,0,2]=4 15 B7R0.7 C(C)OC(CCI)=O AK-46570 [1,0,0,0,0,0|1,0,0]=2 16 B7R0.7 CC#CC(OCC)=O AK-44989 [1,0,0,0,0,0|0,0,2]=3 17 B7R0.7 CCOC(=O)CCBr AK-76993 [1,0,0,0,0,0|1,0,0]=2 18 B7R0.7 CCOC(=O)CCO AK-41251 [1,0,0,0,0,0|0,0,0]=1 19 B7R0.7 O=C(COC)COC AK116819 [1,0,0,0,0,0|3,0,0]=4 20 B7R0.7 O=C(NCC)NCC AK116700 [1,0,0,0,0,0|2,0,0]=3 21 B7R0.7 O=C(OCC)C#CBr AK127753 [1,0,0,0,0,0|1,0,2]=4 22 B7R0.7 O=C(OCC)CCN AK-49791 [1,0,0,0,0,0|1,0,0]=2 23 B7R0.7 O=C(OCC)CNC AK-44190 [1,0,0,0,0,0|1,0,0]=2 24 B7R0.7 O=C(OCC)CNN AK-50556 [1,0,0,0,0,0|2,0,0]=3 25 B7R0.7 O=C(OCC)OCCl AK128867 [1,0,0,0,0,0|2,0,0]=3 26 B7R0.7 O=C(OCC)\C=C\I AK117013 [1,0,0,0,0,0|1,0,2]=4 27 B9R0.6 CC(Br)C(C(OCC)=O)=O AK-50500 [0,1,0,0,0,0|1,0,1]=3 28 B9R0.6 CC(C(C)C(OCC)=O)=O AK-72552 [0,1,0,0,0,0|0,0,2]=3 29 B9R0.6 CC(C)C(N)C(OCC)=O AK117096 [0,1,0,0,0,0|1,0,0]=2 30 B9R0.6 N[C@H](C(C)C)C(OCC)=O AK-50082 [0,1,0,0,0,0|1,0,0]=2 31 B9R0.6 [C@H](C)(O)[C@@H](N)C(=O)OCC AK-89761 [0,1,0,0,0,0|0,0,0]=1 32 B9R0.6 [C@H](N)(C(C)C)C(=O)OCC AK-46082 [0,1,0,0,0,0|1,0,0]=2 33 B9R0.34 CCC(CC(OCC)=O)=O AK-49828 [0,1,0,0,0,0|0,0,2]=3 34 B9R0.34 CCCC(CC(OC)=O)=O AK-93760 [0,1,0,0,0,0|1,0,2]=4 35 B9R0.34 O=C(OCC)CC(NN)=O AK-81585 [0,1,0,0,0,0|1,0,2]=4 36 B9R0.34 O=C(OCC)C[C@H](O)CCl AK-50772 [0,1,0,0,0,0|0,0,0]=1 37 B9R0.34 O=C(OCC)\C=C(C)\C=O AK-45194 [0,1,0,0,0,0|0,0,3]=4 38 B9R0.44 C(C)OC(CC(C)(C)N)=O AK-39600 [0,1,0,0,0,0|1,0,0]=2 39 B9R0.44 CCOC(=O)CC(C)(C)O AK-78216 [0,1,0,0,0,0|0,0,0]=1 40 B9R0.44 CCOC(=O)CS(C)(=O)=O AK-48256 [0,1,0,0,0,0|1,0,1]=3 41 B9R0.44 O=C(OCC)C[Si](C)(C)C AK106228 [0,1,0,0,0,0|1,1,0]=3 42 B9R0.53 O=C(OC(Cl)C)OC(C)C AK114647 [0,1,0,0,0,0|2,0,0]=3 43 B9R0.53 O=C(OC(Cl)C)OC(Cl)C AK402194 [0,1,0,0,0,0|2,0,0]=3 44 B9R1.34 CC1CC(C)CC(O)C1 AK103636 [0,0,0,1,0,0|2,0,1]=4 45 B9R1.38 CC1(C(OC(C1)=O)=O)C AK-46649 [0,0,0,1,0,0|2,0,1]=4 46 B9R1.48 C1(CCCCC(C1)=O)=O AK-49302 [0,0,0,1,0,0|1,0,2]=4 47 B9R1.48 O=C1CC(CCCN1)=O AK163792 [0,0,0,1,0,0|1,0,2]=4 48 B9R1.48 O=C1NCCCC(N)C1 AK132100 [0,0,0,1,0,0|2,0,0]=3 49 B9R1.66 O=C1CC(C)(C)CCC1 AK-77355 [0,0,0,1,0,0|2,0,0]=3 50 B9R1.66 O=C1CC(C)(C)NCC1 AK158739 [0,0,0,1,0,0|3,0,0]=4 51 B9R1.66 O=C1CC(C)(C)OCC1 AK-25320 [0,0,0,1,0,0|3,0,0]=4 52 B9R1.137 CC(CC(C1CC1)=O)=O AK-84405 [0,0,0,1,0,0|1,0,2]=4 53 B7R0.5 CC(C)C(OCCl)=O AK163215 [0,0,0,0,1,0|2,0,0]=3 54 B7R0.5 CCOC(=O)C(C)N AK-46063 [0,0,0,0,1,0|1,0,0]=2 55 B7R0.5 CCOC(=O)C(N)=O AK-45440 [0,0,0,0,1,0|1,0,2]=4 56 B7R0.5 CCOC([C@@H](C)O)=O AK-46630 [0,0,0,0,1,0|0,0,0]=1 57 B7R0.5 C[C@H](N)C(OCC)=O AK-49256 [0,0,0,0,1,0|1,0,0]=2 58 B7R0.5 N[C@H](C)C(OCC)=O AK-49997 [0,0,0,0,1,0|1,0,0]=2 59 B7R0.5 O=C(OCC)C(N)=S AK-45462 [0,0,0,0,1,0|1,1,1]=4 60 B9R0.48 CC(CCC(OCC)=O)=O AK109266 [0,0,0,0,0,1|0,0,2]=3 61 B9R0.48 CCOC(=O)/C=C/C(O)=O AK-48066 [0,0,0,0,0,1|1,0,2]=4 62 B9R0.48 CCOC(=O)/C=C/N(C)C AK110935 [0,0,0,0,0,1|2,0,1]=4 63 B9R0.48 CCOC(=O)C=CN(C)C AK-51660 [0,0,0,0,0,1|2,0,1]=4 64 B9R0.48 O=C(O)CCC(OCC)=O AK130461 [0,0,0,0,0,1|1,0,1]=3 65 B6R0.1 C#CCC(OC)=O AK-93397 [2,0,0,0,0,0|0,0,2]=4 66 B6R0.1 CCCC(NN)=O AK-95909 [2,0,0,0,0,0|2,0,0]=4 67 B6R0.1 O=C(NCC)CN AK-65785 [2,0,0,0,0,0|2,0,0]=4 68 B6R0.1 O=C(OC)CCBr AK-91613 [2,0,0,0,0,0|1,0,0]=3 69 B6R0.1 O=C(OC)CCN AK-46776 [2,0,0,0,0,0|1,0,0]=3 70 B6R0.1 O=C(OC)CCO AK-83355 [2,0,0,0,0,0|0,0,0]=2 71 B6R0.1 O=C(OC)CNC AK-58375 [2,0,0,0,0,0|1,0,0]=3 72 B6R0.1 O=C(OC)OCC AK397345 [2,0,0,0,0,0|1,0,0]=3 73 B6R0.1 O=C(OCC)CO AK-98662 [2,0,0,0,0,0|0,0,0]=2 74 B6R0.2 C(C(=O)O)N(C)C AK-41194 [2,0,0,0,0,0|2,0,0]=4 75 B6R0.2 CC(NC(C)C)=O AK-86542 [2,0,0,0,0,0|2,0,0]=4 76 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [2,0,0,0,0,0|1,0,0]=3 77 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [2,0,0,0,0,0|1,0,0]=3 78 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [2,0,0,0,0,0|0,0,0]=2 79 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [2,0,0,0,0,0|0,0,1]=3 80 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [2,0,0,0,0,0|1,0,0]=3 81 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [2,0,0,0,0,0|1,0,0]=3 82 B6R0.2 OC(=O)CC(O)=O AK-98172 [2,0,0,0,0,0|1,0,1]=4 83 B6R0.6 CCCNCCO AK-60790 [2,0,0,0,0,0|2,0,0]=4 84 B8R0.2 CC(C(C(OC)=O)N)C AK-41529 [1,1,0,0,0,0|1,0,0]=3 85 B8R0.2 CC(C(N)C(OC)=O)=O AK100204 [1,1,0,0,0,0|0,0,2]=4 86 B8R0.2 CC(C)C(N)C(OC)=O AK133088 [1,1,0,0,0,0|1,0,0]=3 87 B8R0.2 CC(C)[C@H](O)C(OC)=O AK146226 [1,1,0,0,0,0|1,0,0]=3 88 B8R0.2 CC(O)C(N)C(OC)=O AK-77084 [1,1,0,0,0,0|0,0,0]=2 89 B8R0.2 C[C@@H](O)[C@@H](N)C(OC)=O AK162652 [1,1,0,0,0,0|0,0,0]=2 90 B8R0.2 C[C@H](O)[C@H](N)C(OC)=O AK-90375 [1,1,0,0,0,0|0,0,0]=2 91 B8R0.2 N[C@@H](C(C)C)C(OC)=O AK-47574 [1,1,0,0,0,0|1,0,0]=3 92 B8R0.2 N[C@@H]([C@H](O)C)C(OC)=O AK-49761 [1,1,0,0,0,0|0,0,0]=2 93 B8R0.16 CC(O)CN(CC)CC AK324189 [1,1,0,0,0,0|2,0,0]=4 94 B8R0.19 CCC(=O)CC(=O)OC AK-53853 [1,1,0,0,0,0|0,0,2]=4 95 B8R0.19 CCC(CC(CC)=O)=O AK-88511 [1,1,0,0,0,0|0,0,2]=4 96 B8R0.19 CC[C@H](N)CC(OC)=O AK608037 [1,1,0,0,0,0|1,0,0]=3 97 B8R0.23 CC(C)OC([C@H](C)N)=O AK-40023 [1,1,0,0,0,0|2,0,0]=4 98 B8R0.23 C[C@H](N)C(OC(C)C)=O AK136097 [1,1,0,0,0,0|2,0,0]=4 99 B8R0.24 O=C(OC)CS(=O)(C)=O AK307503 [1,1,0,0,0,0|1,0,1]=4 100 B8R0.7 CC(O)CCCCCC AK113715 [1,1,0,0,0,0|1,0,1]=4 101 B8R0.7 C[C@@H](O)CCCCCC AK115983 [1,1,0,0,0,0|1,0,1]=4 102 B8R0.1 C#CCCC(CCO)=O AK544192 [1,1,0,0,0,0|1,0,1]=4 103 B8R0.1 CCOC(=O)CCCI AK102411 [1,1,0,0,0,0|0,0,0]=2 104 B8R0.1 CCOC(=O)CCCN AK-47111 [1,1,0,0,0,0|0,0,0]=2 105 B8R0.1 O=C(OCC)CCCBr AK-41609 [1,1,0,0,0,0|0,0,0]=2 106 B8R0.3 C(OC(C(=NO)Cl)=O)C AK-23903 [1,1,0,0,0,0|1,0,1]=4 107 B8R0.3 C=C(CO)C(OCC)=O AK-45452 [1,1,0,0,0,0|0,0,1]=3 108 B8R0.3 CC(C#N)C(OCC)=O AK-98818 [1,1,0,0,0,0|1,0,1]=4 109 B8R0.3 CCC(C(OCC)=O)=O AK-75904 [1,1,0,0,0,0|0,0,1]=3 110 B8R0.3 CCOC(=O)C(N)CO AK-81620 [1,1,0,0,0,0|0,0,0]=2 111 B8R0.3 CCOC([C@@H](CO)N)=O AK-49218 [1,1,0,0,0,0|0,0,0]=2 112 B8R0.3 CC[C@H](N)C(OCC)=O AK342326 [1,1,0,0,0,0|0,0,0]=2 113 B8R0.3 N[C@@H](CS)C(OCC)=O AK-49182 [1,1,0,0,0,0|0,1,0]=3 114 B8R0.3 O=C(OCC)C(CBr)=O AK-96394 [1,1,0,0,0,0|1,0,1]=4 115 B8R0.3 [C@H](N)(CO)C(=O)OCC AK-49623 [1,1,0,0,0,0|0,0,0]=2 116 B8R0.22 O=CN(CCC)CCC AK325108 [1,1,0,0,0,0|2,0,0]=4 117 B8R0.14 CCOC(=O)C(C)(C)N AK-54013 [0,1,0,0,1,0|1,0,0]=3 118 B10R0.26 C(=O)(CC(=O)C(C)C)OCC AK-73120 [0,1,0,0,0,1|1,0,0]=3 119 B10R0.26 O=C(OCC)CC(C(F)F)=O AK-61358 [0,1,0,0,0,1|2,0,0]=4 120 B10R0.32 CC(C)CC(N)C(OCC)=O AK153054 [0,1,0,0,0,1|1,0,0]=3 121 B10R0.32 CC(CC(C(OCC)=O)=O)=O AK-49984 [0,1,0,0,0,1|0,0,2]=4 122 B10R0.32 [C@H](N)(CC(C)C)C(=O)OCC AK-49643 [0,1,0,0,0,1|1,0,0]=3 123 B10R0.78 O=C(C)CCC(OCCC)=O AK326213 [0,1,0,0,0,1|0,0,2]=4 124 B10R0.108 O=C(OCC)CNC(OC)=O AK-93553 [0,1,0,0,0,1|0,0,2]=4 125 B10R0.35 CCC(Br)C(C(OCC)=O)=O AK156443 [0,2,0,0,0,0|1,0,1]=4 126 B10R0.36 C(C)OC(=O)C(C(O)=O)(C)C AK-26109 [0,2,0,0,0,0|1,0,1]=4 127 B10R0.100 CCOC(=O)C(Br)C(C)(C)Br AK-90034 [0,2,0,0,0,0|1,0,0]=3 128 B10R0.101 CC(C(CC)C(OCC)=O)=O AK-46785 [0,2,0,0,0,0|0,0,2]=4 129 B10R0.2 O=C(OCC)CC(OCC)=O AK120896 [0,2,0,0,0,0|0,0,2]=4 130 B10R0.2 O=C(OCC)C[C@H](O)CC#N AK-50683 [0,2,0,0,0,0|0,0,0]=2 131 B10R0.31 C(C)(C)(C)OC(C[C@H](C)O)=O AK-49010 [0,2,0,0,0,0|0,0,0]=2 132 B10R0.31 CC(C)(C)OC(=O)CC(O)=O AK-44842 [0,2,0,0,0,0|1,0,1]=4 133 B10R0.31 CC(CC(OC(C)(C)C)=O)=O AK106196 [0,2,0,0,0,0|0,0,2]=4 134 B8R1.4 CN1CCOC(=O)C1 AK-33826 [1,0,0,1,0,0|2,0,0]=4 135 B8R1.4 NC1CCCC(C1)O AK-36106 [1,0,0,1,0,0|1,0,1]=4 136 B8R1.4 NC1CCNC(C1)=O AK-26117 [1,0,0,1,0,0|2,0,0]=4 137 B8R1.4 O=C1CC(C)NCC1 AK-45778 [1,0,0,1,0,0|1,0,0]=3 138 B8R1.4 O=C1CC(CCC1)=O AK-44688 [1,0,0,1,0,0|0,0,2]=4 139 B8R1.4 O=C1NCCC(O)C1 AK-27778 [1,0,0,1,0,0|1,0,0]=3 140 B8R1.4 O=C1NCC[C@H](O)C1 AK-86160 [1,0,0,1,0,0|1,0,0]=3 141 B8R1.4 O[C@@H]1CN(C)CCC1 AK159359 [1,0,0,1,0,0|2,0,0]=4 142 B8R1.51 CC1(C)CCC(=O)N1 AK-90081 [1,0,0,1,0,0|2,0,0]=4 143 B8R1.51 O=C1NCC(C)(C)C1 AK118621 [1,0,0,1,0,0|2,0,0]=4 144 B8R1.51 O=C1OC(C)(C)CC1 AK-44637 [1,0,0,1,0,0|2,0,0]=4 145 B8R1.72 CC1(CCOCC1)O AK-31507 [1,0,0,1,0,0|0,0,1]=3 146 B8R1.72 NC1(C)CCOCC1 AK-31509 [1,0,0,1,0,0|1,0,1]=4 147 B8R1.72 OC1(C)CCCCC1 AK161821 [1,0,0,1,0,0|1,0,1]=4 148 B8R1.72 OC1(C)CCNCC1 AK-79153 [1,0,0,1,0,0|1,0,1]=4 149 B8R1.11 O=C1C(CC)CCC1 AK112291 [1,0,0,1,0,0|1,0,0]=3 150 B8R1.11 O=C1C(CO)CCC1 AK146211 [1,0,0,1,0,0|1,0,0]=3 151 B8R1.11 O=C1N(CC)CCC1 AK106210 [1,0,0,1,0,0|1,0,0]=3 152 B8R1.5 FC1CCCCC1=O AK-79364 [0,0,0,1,1,0|2,0,0]=4 153 B8R1.5 NC1CCCCC1=O AK110393 [0,0,0,1,1,0|2,0,0]=4 154 B8R1.5 NC1CCCNC1=O AK-32522 [0,0,0,1,1,0|2,0,0]=4 155 B8R1.5 O=C1NCCCC1N AK-58866 [0,0,0,1,1,0|2,0,0]=4 156 B8R1.5 O=C1NCCCC1O AK-25552 [0,0,0,1,1,0|1,0,0]=3 157 B8R1.5 O=C1NCCC[C@@H]1N AK-34760 [0,0,0,1,1,0|2,0,0]=4 158 B8R1.5 O=C1NCCN[C@@H]1C AK102951 [0,0,0,1,1,0|2,0,0]=4 159 B10R1.138 [C@H]1(OC1)COC(=O)CCC AK-73004 [0,0,0,1,0,1|1,0,0]=3 160 B10R1.140 O=C(C1CC(C1)=O)OCC AK-68248 [0,0,0,1,0,1|0,0,2]=4 161 B10R1.140 O=C(C1CC(O)C1)OCC AK-51687 [0,0,0,1,0,1|0,0,0]=2 162 B10R1.140 O=C([C@H]1C[C@@H](N)C1)OCC AK132734 [0,0,0,1,0,1|1,0,0]=3 163 B10R1.135 O=C(C1C(C=O)C1)OCC AK159087 [0,1,0,1,0,0|0,0,1]=3 164 B10R1.137 O=C(OCC)\C=C/1COC1 AK-80577 [0,1,0,1,0,0|0,0,2]=4 165 B10R1.149 COC(=O)C1CCOC1=O AK-72749 [0,1,0,1,0,0|0,0,2]=4 166 B10R1.329 O=C1CC(C)(C)CC(C)C1 AK122426 [0,1,0,1,0,0|2,0,0]=4 167 B10R2.32 O[C@@H]1[C@H]2[C@H](OCC2)OC1 AK114011 [0,0,0,2,0,0|0,0,2]=4 168 B10R2.71 O=C1CC2CC(CC2)C1 AK165360 [0,0,0,2,0,0|2,0,0]=4 169 B10R2.71 O=C1CC2NC(CC2)C1 AK-44611 [0,0,0,2,0,0|2,0,0]=4 170 B6R0.3 CC(N)C(OC)=O AK-48822 [1,0,0,0,1,0|1,0,0]=3 171 B6R0.3 CCC(=O)C(O)=O AK-48379 [1,0,0,0,1,0|1,0,1]=4 172 B6R0.3 CCC(N(C)C)=O AK105976 [1,0,0,0,1,0|2,0,0]=4 173 B6R0.3 C[C@H](N)C(NC)=O AK-90374 [1,0,0,0,1,0|2,0,0]=4 174 B6R0.3 N[C@@H](C)C(OC)=O AK-46616 [1,0,0,0,1,0|1,0,0]=3 175 B6R0.3 N[C@H](C)C(OC)=O AK-49396 [1,0,0,0,1,0|1,0,0]=3 176 B10R0.3 CCOC(=O)CCCC(C)=C AK103346 [0,0,0,0,0,2|1,0,1]=4 177 B10R0.3 O=C(O)CCCC(OCC)=O AK486985 [0,0,0,0,0,2|1,0,1]=4