0 B6R0.2 C(C(=O)O)N(C)C AK-41194 [0,0,0,0,0,0|1,0,0]=1 1 B6R0.2 CC(C)CB(O)O AK-26354 [0,0,0,0,0,0|1,0,1]=2 2 B6R0.2 CC(C)NC(C)C AK101661 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.2 CC(NC(C)C)=O AK-86542 [0,0,0,0,0,0|2,0,0]=2 4 B6R0.2 CC(\C=C(N)\C)=O AK-39642 [0,0,0,0,0,0|2,0,2]=4 5 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [0,0,0,0,0,0|1,0,0]=1 6 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [0,0,0,0,0,0|1,0,0]=1 7 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [0,0,0,0,0,0|1,0,0]=1 8 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [0,0,0,0,0,0|1,0,1]=2 9 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [0,0,0,0,0,0|1,0,0]=1 10 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [0,0,0,0,0,0|1,0,0]=1 11 B6R0.2 C\C(C)=C\C(O)=O AK-65194 [0,0,0,0,0,0|0,0,2]=2 12 B6R0.2 NC(C)CC(C)C AK205814 [0,0,0,0,0,0|2,0,1]=3 13 B6R0.2 O=C([O-])C[S+](C)C AK543883 [0,0,0,0,0,0|1,0,1]=2 14 B6R0.2 OC(=O)CC(O)=O AK-98172 [0,0,0,0,0,0|2,0,1]=3 15 B6R0.2 S=C(N)CN(C)C AK-74196 [0,0,0,0,0,0|2,1,0]=3 16 B5R0.1 C#CCC(O)=O AK106962 [1,0,0,0,0,0|0,0,2]=3 17 B5R0.1 C(C#N)C(N)=O AK-73131 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.1 C(C(=O)O)NC AK-47434 [1,0,0,0,0,0|1,0,0]=2 19 B5R0.1 CC#CC(O)=O AK-49957 [1,0,0,0,0,0|0,0,2]=3 20 B5R0.1 CC(N)CCO AK-81869 [1,0,0,0,0,0|1,0,1]=3 21 B5R0.1 CCCB(O)O AK-47948 [1,0,0,0,0,0|1,0,1]=3 22 B5R0.1 CN(CCBr)C AK-35597 [1,0,0,0,0,0|2,0,1]=4 23 B5R0.1 CNCC(N)=O AK-90265 [1,0,0,0,0,0|2,0,0]=3 24 B5R0.1 C[C@@H](N)CC#N AK203337 [1,0,0,0,0,0|2,0,1]=4 25 B5R0.1 C[C@@H](N)CCC AK608015 [1,0,0,0,0,0|2,0,1]=4 26 B5R0.1 C[C@@H](N)CCO AK-41725 [1,0,0,0,0,0|1,0,1]=3 27 B5R0.1 C[C@@H](N)COC AK-72611 [1,0,0,0,0,0|3,0,0]=4 28 B5R0.1 C[C@@H](O)CCO AK-86774 [1,0,0,0,0,0|1,0,1]=3 29 B5R0.1 C[C@H](N)CC#N AK173140 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.1 C[C@H](N)CCC AK171191 [1,0,0,0,0,0|2,0,1]=4 31 B5R0.1 C[C@H](N)CCO AK-41726 [1,0,0,0,0,0|1,0,1]=3 32 B5R0.1 N=C(N)COC AK-86295 [1,0,0,0,0,0|3,0,0]=4 33 B5R0.1 NCCC(N)=O AK-26218 [1,0,0,0,0,0|2,0,0]=3 34 B5R0.1 NCCC(O)=O AK-41261 [1,0,0,0,0,0|1,0,0]=2 35 B5R0.1 NOCC(C)C AK-83418 [1,0,0,0,0,0|2,0,0]=3 36 B5R0.1 O=C(N)CSC AK-34209 [1,0,0,0,0,0|2,0,0]=3 37 B5R0.1 O=CCN(C)C AK136086 [1,0,0,0,0,0|1,0,0]=2 38 B5R0.1 O=CCN(C)C AK172998 [1,0,0,0,0,0|1,0,0]=2 39 B5R0.1 O=P(CCN)O AK477259 [1,0,0,0,0,0|2,0,0]=3 40 B5R0.1 [O+](=C(N)N)CC AK-50388 [1,0,0,0,0,0|3,0,0]=4 41 B7R0.2 CCC(N)CC(O)=O AK-45971 [0,1,0,0,0,0|1,0,0]=2 42 B7R0.2 CC[C@@H](N)CC(O)=O AK131267 [0,1,0,0,0,0|1,0,0]=2 43 B7R0.2 CC[C@H](N)CC(O)=O AK548217 [0,1,0,0,0,0|1,0,0]=2 44 B7R0.2 CN(C)C=C(C)C=O AK-79155 [0,1,0,0,0,0|2,0,1]=4 45 B7R0.2 C[C@@H](N)CC(OC)=O AK175410 [0,1,0,0,0,0|1,0,0]=2 46 B7R0.2 C[C@@H](O)CC(OC)=O AK-54453 [0,1,0,0,0,0|1,0,0]=2 47 B7R0.2 C[C@H](O)CC(OC)=O AK-48318 [0,1,0,0,0,0|1,0,0]=2 48 B7R0.2 N[C@@H](CC(C)C)CO AK-47555 [0,1,0,0,0,0|1,0,1]=3 49 B7R0.2 N[C@@H](CO)CC(O)=O AK-23884 [0,1,0,0,0,0|1,0,0]=2 50 B7R0.2 N[C@H](CC(C)C)CO AK-43973 [0,1,0,0,0,0|1,0,1]=3 51 B7R0.2 O=C(NN)CN(C)C AK-86297 [0,1,0,0,0,0|2,0,0]=3 52 B7R0.2 O=C(O)CC(OC)=O AK-77136 [0,1,0,0,0,0|1,0,1]=3 53 B7R0.2 O=C(O)C[C@H](N)CO AK-72526 [0,1,0,0,0,0|1,0,0]=2 54 B7R0.2 O=C(OC)CC(N)=O AK127795 [0,1,0,0,0,0|2,0,1]=4 55 B7R0.2 OCC(OC(C)C)=O AK-48397 [0,1,0,0,0,0|1,0,0]=2 56 B7R0.9 CC(C)(N)CC(O)=O AK-40032 [0,1,0,0,0,0|0,0,0]=1 57 B7R0.9 CS(=O)(=O)CC(O)=O AK-82795 [0,1,0,0,0,0|2,0,0]=3 58 B7R0.9 CS(=O)(OC(C)C)=O AK117725 [0,1,0,0,0,0|2,0,1]=4 59 B7R0.9 NC(CC(=O)O)(C)C AK-35892 [0,1,0,0,0,0|0,0,0]=1 60 B7R0.9 NC(OC(C)(C)C)=O AK-40118 [0,1,0,0,0,0|2,0,0]=3 61 B7R0.9 O=C([O-])C[N+](C)(C)C AK161873 [0,1,0,0,0,0|1,0,1]=3 62 B7R0.16 CC(C)C(C(O)=O)=O AK-82417 [0,1,0,0,0,0|0,0,1]=2 63 B7R0.16 CC(C)C(C([O-])=O)=O AK109059 [0,1,0,0,0,0|0,0,2]=3 64 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [0,1,0,0,0,0|0,0,0]=1 65 B7R0.16 CC(C)C(N)C(C)C AK167760 [0,1,0,0,0,0|2,0,1]=4 66 B7R0.16 CC(C)C(O)C(O)=O AK140040 [0,1,0,0,0,0|0,0,0]=1 67 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [0,1,0,0,0,0|0,0,0]=1 68 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [0,1,0,0,0,0|0,0,0]=1 69 B7R0.16 CN(C(C(=O)O)=O)C AK-49052 [0,1,0,0,0,0|1,0,1]=3 70 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O AK-44858 [0,1,0,0,0,0|1,0,0]=2 71 B7R0.16 C[C@H](N(C)C)C(O)=O AK130686 [0,1,0,0,0,0|1,0,0]=2 72 B7R0.16 C[C@H](O)[C@@H](N)C(O)=O AK-76468 [0,1,0,0,0,0|1,0,0]=2 73 B7R0.16 NC(C(O)=O)C(O)=O AK-49231 [0,1,0,0,0,0|2,0,1]=4 74 B7R0.16 N[C@@H]([C@@H](O)C)C(O)=O AK-51518 [0,1,0,0,0,0|1,0,0]=2 75 B7R0.16 N[C@@H]([C@H](O)C)C(N)=O AK-81288 [0,1,0,0,0,0|2,0,0]=3 76 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O AK-46647 [0,1,0,0,0,0|1,0,0]=2 77 B7R0.16 N[C@H](C(C)C)C(N)=O AK-49356 [0,1,0,0,0,0|1,0,0]=2 78 B7R0.16 N[C@H]([C@H](O)C)C(O)=O AK-47520 [0,1,0,0,0,0|1,0,0]=2 79 B7R0.16 [C@H](N)(C(C)C)C(N)=O AK-81293 [0,1,0,0,0,0|1,0,0]=2 80 B7R1.2 CN1C[C@H](O)CC1 AK-44894 [0,0,0,1,0,0|2,0,1]=4 81 B7R1.2 FC1COC(=O)O1 AK111108 [0,0,0,1,0,0|2,0,0]=3 82 B7R1.2 N[C@@H]1CC[C@H](O)C1 AK105087 [0,0,0,1,0,0|2,0,1]=4 83 B7R1.2 N[C@@H]1COC(C1)=O AK-41710 [0,0,0,1,0,0|1,0,0]=2 84 B7R1.2 N[C@H]1COC(C1)=O AK-43928 [0,0,0,1,0,0|1,0,0]=2 85 B7R1.2 N[C@H]1C[C@H](O)CC1 AK-65339 [0,0,0,1,0,0|2,0,1]=4 86 B7R1.2 O=C1CC(C)=NN1 AK-28727 [0,0,0,1,0,0|2,0,1]=4 87 B7R1.2 O=C1NC(CO1)=O AK-80133 [0,0,0,1,0,0|2,0,1]=4 88 B7R1.2 O=C1NCC(O)C1 AK-64271 [0,0,0,1,0,0|2,0,0]=3 89 B7R1.2 O=C1NC[C@@H](N)C1 AK159176 [0,0,0,1,0,0|2,0,0]=3 90 B7R1.2 O=C1NC[C@H](O)C1 AK-34216 [0,0,0,1,0,0|2,0,0]=3 91 B7R1.2 O=C1OC(C)CC1 AK117314 [0,0,0,1,0,0|2,0,0]=3 92 B7R1.2 O=C1OC[C@@H](C)N1 AK115788 [0,0,0,1,0,0|1,0,0]=2 93 B7R1.2 O=C1OC[C@@H](C)O1 AK109386 [0,0,0,1,0,0|1,0,0]=2 94 B7R1.2 O=C1OC[C@H](C)O1 AK109427 [0,0,0,1,0,0|1,0,0]=2 95 B7R1.2 OC1CC(N)CC1 AK-64395 [0,0,0,1,0,0|2,0,1]=4 96 B7R1.2 OC1CN(C)CC1 AK-29830 [0,0,0,1,0,0|2,0,1]=4 97 B7R1.2 O[C@@H]1CN(C)CC1 AK-44893 [0,0,0,1,0,0|2,0,1]=4 98 B7R1.2 O[C@@H]1CNC(=O)C1 AK-36094 [0,0,0,1,0,0|2,0,0]=3 99 B7R1.2 O[C@@H]1C[C@@H](N)CC1 AK122534 [0,0,0,1,0,0|2,0,1]=4 100 B7R1.12 O=C(C1C(F)C1)O AK-73995 [0,0,0,1,0,0|1,0,0]=2 101 B7R1.12 O=C([C@H]1[C@@H](F)C1)O AK161119 [0,0,0,1,0,0|1,0,0]=2 102 B7R1.12 O=C([C@H]1[C@H](F)C1)O AK161248 [0,0,0,1,0,0|1,0,0]=2 103 B7R1.16 O[C@@]1(C)C[C@@H](N)C1 AK188530 [0,0,0,1,0,0|2,0,1]=4 104 B5R0.5 C(C(=O)O)(=O)O AK-40231 [0,0,0,0,1,0|2,0,1]=4 105 B5R0.5 C=C(F)C(O)=O AK107642 [0,0,0,0,1,0|1,0,2]=4 106 B5R0.5 CC(B(O)O)C AK-46096 [0,0,0,0,1,0|1,0,1]=3 107 B5R0.5 CC(C)C(N)=O AK-80490 [0,0,0,0,1,0|1,0,0]=2 108 B5R0.5 CC(O)C([O-])=O AK114515 [0,0,0,0,1,0|1,0,1]=3 109 B5R0.5 C[C@@H](N)C(N)=O AK-34818 [0,0,0,0,1,0|2,0,0]=3 110 B5R0.5 C[C@@H](N)C(O)=O AK-47635 [0,0,0,0,1,0|1,0,0]=2 111 B5R0.5 C[C@H](N)C(N)=O AK-46287 [0,0,0,0,1,0|2,0,0]=3 112 B5R0.5 C[C@H](O)C([O-])=O AK121770 [0,0,0,0,1,0|1,0,1]=3 113 B5R0.5 N[C@@H](C(=O)N)C AK-26287 [0,0,0,0,1,0|2,0,0]=3 114 B5R0.5 N[C@@H](C)C(O)=O AK-49082 [0,0,0,0,1,0|1,0,0]=2 115 B5R0.5 N[C@@H](C)C(O)=O AK650445 [0,0,0,0,1,0|1,0,0]=2 116 B5R0.5 O=C(O)C(O)=O AK116416 [0,0,0,0,1,0|2,0,1]=4 117 B5R0.5 O=C([O-])C(Cl)Cl AK161750 [0,0,0,0,1,0|2,0,1]=4 118 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [0,0,0,0,0,1|1,0,1]=3 119 B7R0.6 CC(=O)NCC(O)=O AK-49883 [0,0,0,0,0,1|1,0,1]=3 120 B7R0.6 CC(NNC(C)C)=O AK118752 [0,0,0,0,0,1|2,0,0]=3 121 B7R0.6 C[S+](CCC(O)=O)C AK114711 [0,0,0,0,0,1|1,0,0]=2 122 B7R0.6 O=C(O)CCN(C)C AK-33348 [0,0,0,0,0,1|1,0,0]=2 123 B7R0.6 O=C(O)CNC(N)=N AK144672 [0,0,0,0,0,1|2,0,1]=4 124 B4R0.1 C(N)C(=O)C AK-42698 [2,0,0,0,0,0|2,0,0]=4 125 B4R0.1 CC(C)ON AK-81639 [2,0,0,0,0,0|2,0,0]=4 126 B4R0.1 CC(NN)C AK-46728 [2,0,0,0,0,0|2,0,0]=4 127 B4R0.1 CCB(O)O AK-25979 [2,0,0,0,0,0|1,0,1]=4 128 B4R0.1 CCC(N)=N AK-48186 [2,0,0,0,0,0|2,0,0]=4 129 B4R0.1 C[C@@H](N)CO AK-46726 [2,0,0,0,0,0|1,0,0]=3 130 B4R0.1 C[C@@H](O)CCl AK-73033 [2,0,0,0,0,0|2,0,0]=4 131 B4R0.1 C[C@@H](O)CN AK-76466 [2,0,0,0,0,0|2,0,0]=4 132 B4R0.1 C[C@@H](O)CO AK158454 [2,0,0,0,0,0|1,0,0]=3 133 B4R0.1 C[C@H](N)CN AK-51561 [2,0,0,0,0,0|2,0,0]=4 134 B4R0.1 C[C@H](O)CN AK-72977 [2,0,0,0,0,0|2,0,0]=4 135 B4R0.1 C[C@H](O)CO AK111153 [2,0,0,0,0,0|1,0,0]=3 136 B4R0.1 NC(=O)CI AK110349 [2,0,0,0,0,0|2,0,0]=4 137 B4R0.1 NC(C)CO AK-46466 [2,0,0,0,0,0|1,0,0]=3 138 B4R0.1 NCC(N)=O AK-41459 [2,0,0,0,0,0|2,0,0]=4 139 B4R0.1 O=C(N)CBr AK-50036 [2,0,0,0,0,0|2,0,0]=4 140 B4R0.1 O=C(O)CN AK-77854 [2,0,0,0,0,0|1,0,0]=3 141 B4R0.1 O=C([O-])CN AK114167 [2,0,0,0,0,0|1,0,1]=4 142 B4R0.1 ONC(C)C AK117015 [2,0,0,0,0,0|1,0,0]=3 143 B4R0.2 C=CCCN AK165308 [2,0,0,0,0,0|2,0,0]=4 144 B4R0.2 NNCCC AK-76893 [2,0,0,0,0,0|2,0,0]=4 145 B4R0.2 OCCCBr AK-77055 [2,0,0,0,0,0|1,0,1]=4 146 B6R0.1 C#CCC(OC)=O AK-93397 [1,1,0,0,0,0|0,0,2]=4 147 B6R0.1 C=CC[C@@H](N)CO AK684514 [1,1,0,0,0,0|2,0,0]=4 148 B6R0.1 CCCC(NN)=O AK-95909 [1,1,0,0,0,0|1,0,0]=3 149 B6R0.1 CCC[C@H](N)CO AK-81386 [1,1,0,0,0,0|1,0,1]=4 150 B6R0.1 O=C(NCC)CN AK-65785 [1,1,0,0,0,0|2,0,0]=4 151 B6R0.1 O=C(NN)COC AK110451 [1,1,0,0,0,0|2,0,0]=4 152 B6R0.1 O=C(OC)CCBr AK-91613 [1,1,0,0,0,0|1,0,0]=3 153 B6R0.1 O=C(OC)CCN AK-46776 [1,1,0,0,0,0|1,0,0]=3 154 B6R0.1 O=C(OC)CCO AK-83355 [1,1,0,0,0,0|1,0,0]=3 155 B6R0.1 O=C(OC)CNC AK-58375 [1,1,0,0,0,0|1,0,0]=3 156 B6R0.1 O=C(OC)OCC AK397345 [1,1,0,0,0,0|1,0,0]=3 157 B6R0.1 O=C(OCC)CO AK-98662 [1,1,0,0,0,0|1,0,0]=3 158 B6R0.3 C(=O)([C@H](N)CS)O AK-51501 [1,1,0,0,0,0|1,0,0]=3 159 B6R0.3 C(C(C(C)C)N)O AK-46643 [1,1,0,0,0,0|0,0,1]=3 160 B6R0.3 C(C(C(O)=O)N)O AK-46543 [1,1,0,0,0,0|1,0,0]=3 161 B6R0.3 C(C(N)C(O)=O)C AK-46591 [1,1,0,0,0,0|0,0,0]=2 162 B6R0.3 C(S)C(N)C(O)=O AK-73021 [1,1,0,0,0,0|1,0,0]=3 163 B6R0.3 CC(C#N)C(O)=O AK544214 [1,1,0,0,0,0|1,0,1]=4 164 B6R0.3 CC(C)C(N)CO AK-62680 [1,1,0,0,0,0|0,0,1]=3 165 B6R0.3 CC(C)\C(N)=N\O AK117017 [1,1,0,0,0,0|1,0,1]=4 166 B6R0.3 CC(N(CC)C)=O AK149250 [1,1,0,0,0,0|2,0,0]=4 167 B6R0.3 CCC(=O)C(O)=O AK-48379 [1,1,0,0,0,0|0,0,1]=3 168 B6R0.3 CC[C@@H](C)C(O)=O AK-77439 [1,1,0,0,0,0|0,0,0]=2 169 B6R0.3 CC[C@@H](N)C(O)=O AK-41592 [1,1,0,0,0,0|0,0,0]=2 170 B6R0.3 CC[C@H](N)C(N)=O AK-49090 [1,1,0,0,0,0|1,0,0]=3 171 B6R0.3 CC[C@H](N)C(O)=O AK-46752 [1,1,0,0,0,0|0,0,0]=2 172 B6R0.3 CC[C@H](O)C(O)=O AK-34732 [1,1,0,0,0,0|0,0,0]=2 173 B6R0.3 COC(C)C(O)=O AK-49797 [1,1,0,0,0,0|1,0,0]=3 174 B6R0.3 C[C@@H](NC)C(O)=O AK-81255 [1,1,0,0,0,0|1,0,0]=3 175 B6R0.3 C[C@@H](O)[C@H](N)CO AK-61256 [1,1,0,0,0,0|1,0,1]=4 176 B6R0.3 C[C@H](NC)C(O)=O AK134597 [1,1,0,0,0,0|1,0,0]=3 177 B6R0.3 C[C@H](O)[C@@H](N)CO AK-81264 [1,1,0,0,0,0|1,0,1]=4 178 B6R0.3 C[C@H](OC)C(O)=O AK167072 [1,1,0,0,0,0|1,0,0]=3 179 B6R0.3 C\C=C(O)\C(O)=O AK149482 [1,1,0,0,0,0|0,0,2]=4 180 B6R0.3 NC(CO)C(O)=O AK-41368 [1,1,0,0,0,0|1,0,0]=3 181 B6R0.3 N[C@@H](CO)C(N)=O AK-81285 [1,1,0,0,0,0|2,0,0]=4 182 B6R0.3 N[C@@H](CS)C(O)=O AK-48312 [1,1,0,0,0,0|1,0,0]=3 183 B6R0.3 N[C@@H](CS)C(O)=O AK-49861 [1,1,0,0,0,0|1,0,0]=3 184 B6R0.3 N[C@H](CN)C(O)=O AK-31407 [1,1,0,0,0,0|1,0,0]=3 185 B6R0.3 O=C(O)C(C)CBr AK116257 [1,1,0,0,0,0|1,0,0]=3 186 B6R0.3 O=C(O)C(N)CN AK-44800 [1,1,0,0,0,0|1,0,0]=3 187 B6R0.3 O=C(O)C(O)CO AK114312 [1,1,0,0,0,0|1,0,0]=3 188 B6R0.3 O=C(O)[C@@H](N)CN AK-25439 [1,1,0,0,0,0|1,0,0]=3 189 B6R0.3 O=C(O)[C@@H](N)CO AK-73019 [1,1,0,0,0,0|1,0,0]=3 190 B6R0.3 O=C(O)[C@@H](N)CS AK-61915 [1,1,0,0,0,0|1,0,0]=3 191 B6R0.3 O=C(O)[C@@H](O)CN AK-75855 [1,1,0,0,0,0|1,0,0]=3 192 B6R0.3 O=C(O)[C@H](N)CCl AK-90315 [1,1,0,0,0,0|1,0,0]=3 193 B6R0.3 O=C(O)[C@H](N)CCl AK122809 [1,1,0,0,0,0|1,0,0]=3 194 B6R0.3 O=C(O)[C@H](N)CS AK175126 [1,1,0,0,0,0|1,0,0]=3 195 B6R0.3 [C@@H](N)(C(C)C)CO AK-46511 [1,1,0,0,0,0|0,0,1]=3 196 B6R0.4 CC(C)NCCCl AK110294 [1,1,0,0,0,0|1,0,1]=4 197 B6R0.4 CC(C)OCCBr AK110255 [1,1,0,0,0,0|1,0,1]=4 198 B6R0.4 CC(CCCCl)=O AK-48368 [1,1,0,0,0,0|1,0,0]=3 199 B6R0.4 CC(OCCBr)=O AK165045 [1,1,0,0,0,0|2,0,0]=4 200 B6R0.4 CCCCB(O)O AK-44016 [1,1,0,0,0,0|1,0,1]=4 201 B6R0.4 CCCCC([O-])=O AK163205 [1,1,0,0,0,0|0,0,1]=3 202 B6R0.4 NC(OCCC)=O AK116320 [1,1,0,0,0,0|1,0,0]=3 203 B6R0.4 O=C(N)NCCO AK121931 [1,1,0,0,0,0|2,0,0]=4 204 B6R0.4 O=C(O)CCC#N AK-47909 [1,1,0,0,0,0|0,0,1]=3 205 B6R0.4 O=C(O)CCCCl AK113749 [1,1,0,0,0,0|0,0,0]=2 206 B6R0.4 O=C(O)CCCN AK-43987 [1,1,0,0,0,0|0,0,0]=2 207 B6R0.4 O=C(O)CCNC AK155866 [1,1,0,0,0,0|0,0,0]=2 208 B6R0.4 O=C(O)CCOC AK-88477 [1,1,0,0,0,0|0,0,0]=2 209 B6R0.4 OC(=O)CCC#C AK-32594 [1,1,0,0,0,0|0,0,1]=3 210 B6R0.4 OCNCC(=O)[O-] AK-79027 [1,1,0,0,0,0|1,0,1]=4 211 B6R0.5 BrCCP(O)(O)=O AK113299 [1,1,0,0,0,0|2,0,0]=4 212 B6R0.5 CC(C)(N)CCO AK146046 [1,1,0,0,0,0|0,0,1]=3 213 B6R0.5 CCCS(=O)(N)=O AK113525 [1,1,0,0,0,0|1,0,1]=4 214 B6R0.5 NCCP(O)(O)=O AK113300 [1,1,0,0,0,0|2,0,0]=4 215 B6R0.7 CC(C(O)=O)(C)N AK-47379 [0,1,0,0,1,0|0,0,0]=2 216 B6R0.7 CC(C)(Br)C(N)=O AK-65163 [0,1,0,0,1,0|1,0,0]=3 217 B6R0.7 CC(C)(C)C(N)=N AK113616 [0,1,0,0,1,0|2,0,0]=4 218 B6R0.7 CC(C)(C)C([O-])=O AK160916 [0,1,0,0,1,0|0,0,1]=3 219 B6R0.7 CC(C)(C)C([O-])=O AK311585 [0,1,0,0,1,0|0,0,1]=3 220 B6R0.7 CC(C)(C)[S@@](=O)N AK-27064 [0,1,0,0,1,0|2,0,0]=4 221 B6R0.7 CC(C)(C)[S@](=O)N AK-25810 [0,1,0,0,1,0|2,0,0]=4 222 B6R0.7 CC(C)(C)[S](=O)N AK-25434 [0,1,0,0,1,0|2,0,0]=4 223 B6R0.7 CC(C)(O)C(N)=O AK-57348 [0,1,0,0,1,0|1,0,0]=3 224 B6R0.7 CC(F)(F)C(O)=O AK109307 [0,1,0,0,1,0|1,0,0]=3 225 B6R0.7 CC(S(=O)(N)=O)C AK108357 [0,1,0,0,1,0|1,0,1]=4 226 B6R0.7 O=C(N)C(C)(C)C AK208951 [0,1,0,0,1,0|1,0,0]=3 227 B6R0.7 O=C([O-])C(C)(C)C AK208709 [0,1,0,0,1,0|0,0,1]=3 228 B8R0.9 C(C(OC)=O)CC(O)=O AK-47290 [0,1,0,0,0,1|1,0,1]=4 229 B8R0.9 C=CC(OCC(O)C)=O AK110453 [0,1,0,0,0,1|2,0,0]=4 230 B8R0.9 CC\C(C)=C\CC(O)=O AK146168 [0,1,0,0,0,1|0,0,1]=3 231 B8R0.9 O=C(O)CCC(CN)=O AK-30504 [0,1,0,0,0,1|1,0,1]=4 232 B8R0.9 O=C(O)CNC(CN)=O AK-46058 [0,1,0,0,0,1|1,0,1]=4 233 B8R0.9 O=C(O)CNC(OC)=O AK158445 [0,1,0,0,0,1|1,0,1]=4 234 B8R0.23 C(=O)([C@@H](NC(=O)C)C)O AK-44154 [0,1,0,0,0,1|1,0,1]=4 235 B8R0.23 C(C(C(O)=O)N)C(C)C AK-47516 [0,1,0,0,0,1|0,0,0]=2 236 B8R0.23 CC(C)C(N)CC(O)=O AK124272 [0,1,0,0,0,1|0,0,0]=2 237 B8R0.23 CC(C)C[C@@H](O)C(O)=O AK-90931 [0,1,0,0,0,1|0,0,0]=2 238 B8R0.23 CC(C)C[C@H](Br)C(O)=O AK549141 [0,1,0,0,0,1|0,0,0]=2 239 B8R0.23 CC(C)C[C@H](N)C(O)=O AK-81271 [0,1,0,0,0,1|0,0,0]=2 240 B8R0.23 CC(C)C[C@H](O)C(O)=O AK-58745 [0,1,0,0,0,1|0,0,0]=2 241 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK-86154 [0,1,0,0,0,1|0,0,0]=2 242 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK162605 [0,1,0,0,0,1|0,0,0]=2 243 B8R0.23 CC(C)[C@H](N)CC(O)=O AK-45075 [0,1,0,0,0,1|0,0,0]=2 244 B8R0.23 CC(C)[C@H](N)CC(O)=O AK115403 [0,1,0,0,0,1|0,0,0]=2 245 B8R0.23 CC(CC(N(C)C)=O)=O AK129044 [0,1,0,0,0,1|2,0,0]=4 246 B8R0.23 C[C@@H](NC(C)=O)C(O)=O AK-80484 [0,1,0,0,0,1|1,0,1]=4 247 B8R0.23 C[C@@H](O)[C@H](N)CC(O)=O AK-23909 [0,1,0,0,0,1|1,0,0]=3 248 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK-81270 [0,1,0,0,0,1|1,0,0]=3 249 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK325911 [0,1,0,0,0,1|1,0,0]=3 250 B8R0.23 N[C@H](CC(C)C)C(O)=O AK-49689 [0,1,0,0,0,1|0,0,0]=2 251 B8R0.29 CC(C)(C)OCC(O)=O AK-57788 [0,1,0,0,0,1|0,0,0]=2 252 B8R0.29 O=C(O)CCS(=O)(C)=O AK125200 [0,1,0,0,0,1|2,0,0]=4 253 B8R0.29 O=C(O)CNC(C)(C)C AK-75739 [0,1,0,0,0,1|0,0,0]=2 254 B8R0.29 OC(=O)CCC(F)(F)F AK-50531 [0,1,0,0,0,1|2,0,0]=4 255 B8R0.2 C([C@@H]([C@H](C(=O)[O-])O)O)O AK-74155 [0,2,0,0,0,0|1,0,1]=4 256 B8R0.2 CC(C(C(OC)=O)N)C AK-41529 [0,2,0,0,0,0|0,0,0]=2 257 B8R0.2 CC(C(N)C(OC)=O)=O AK100204 [0,2,0,0,0,0|1,0,1]=4 258 B8R0.2 CC(C)C(N)C(OC)=O AK133088 [0,2,0,0,0,0|0,0,0]=2 259 B8R0.2 CC(C)[C@H](O)C(OC)=O AK146226 [0,2,0,0,0,0|0,0,0]=2 260 B8R0.2 CC(O)C(N)C(OC)=O AK-77084 [0,2,0,0,0,0|1,0,0]=3 261 B8R0.2 CC[C@H](C)[C@@H](N)C(O)=O AK-72869 [0,2,0,0,0,0|0,0,0]=2 262 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O AK-41239 [0,2,0,0,0,0|1,0,0]=3 263 B8R0.2 C[C@@H](O)[C@@H](N)C(OC)=O AK162652 [0,2,0,0,0,0|1,0,0]=3 264 B8R0.2 C[C@H](O)[C@H](N)C(OC)=O AK-90375 [0,2,0,0,0,0|1,0,0]=3 265 B8R0.2 N[C@@H](C(C)C)C(OC)=O AK-47574 [0,2,0,0,0,0|0,0,0]=2 266 B8R0.2 N[C@@H]([C@@H](C)CC)C(O)=O AK-50075 [0,2,0,0,0,0|0,0,0]=2 267 B8R0.2 N[C@@H]([C@H](O)C)C(OC)=O AK-49761 [0,2,0,0,0,0|1,0,0]=3 268 B8R0.2 N[C@@H]([C@H](OC)C)C(O)=O AK-41699 [0,2,0,0,0,0|0,0,0]=2 269 B8R0.5 C(=O)(NC(C)C)CCC AK-95275 [0,2,0,0,0,0|2,0,0]=4 270 B8R0.5 C(C(OCC)=O)C(C)O AK-73006 [0,2,0,0,0,0|1,0,0]=3 271 B8R0.5 C=CC[C@@H](N)CC(O)=O AK111359 [0,2,0,0,0,0|1,0,0]=3 272 B8R0.5 CCC[C@H](N)CC(O)=O AK131282 [0,2,0,0,0,0|1,0,0]=3 273 B8R0.5 CCOC(=O)OC(C)Cl AK109787 [0,2,0,0,0,0|2,0,0]=4 274 B8R0.5 O[C@@H](CC(=O)OCC)C AK-44441 [0,2,0,0,0,0|1,0,0]=3 275 B8R0.16 O=C\C(OC)=C/N(C)C AK-25392 [0,2,0,0,0,0|1,0,1]=4 276 B8R0.19 CCC(=O)CC(=O)OC AK-53853 [0,2,0,0,0,0|1,0,1]=4 277 B8R0.19 CC[C@H](N)CC(OC)=O AK608037 [0,2,0,0,0,0|1,0,0]=3 278 B8R0.19 CNC(C)=CC(=O)OC AK-89549 [0,2,0,0,0,0|0,0,2]=4 279 B8R0.24 CC(C)(C)OC(=O)CN AK-84881 [0,2,0,0,0,0|2,0,0]=4 280 B8R0.24 CC(C)(C)OC(=O)CO AK-77037 [0,2,0,0,0,0|1,0,0]=3 281 B8R0.24 CC(OC(NN)=O)(C)C AK-47385 [0,2,0,0,0,0|2,0,0]=4 282 B8R0.24 CC(OC(NO)=O)(C)C AK-47671 [0,2,0,0,0,0|1,0,0]=3 283 B8R0.24 O=C(OC(C)(C)C)CI AK130198 [0,2,0,0,0,0|2,0,0]=4 284 B8R0.24 O=C(OC(C)(C)C)CN AK-46074 [0,2,0,0,0,0|2,0,0]=4 285 B8R0.24 O=C(OC(C)(C)C)NC AK-77399 [0,2,0,0,0,0|2,0,0]=4 286 B8R0.24 O=C(OC)CS(=O)(C)=O AK307503 [0,2,0,0,0,0|2,0,0]=4 287 B8R0.27 CC(C)(C)C(N)C(O)=O AK-46692 [0,2,0,0,0,0|0,0,0]=2 288 B8R0.27 CC(C)(C)[C@H](N)C(N)=O AK164248 [0,2,0,0,0,0|1,0,0]=3 289 B8R0.27 CC(C)(C)[C@H](N)C(O)=O AK-47550 [0,2,0,0,0,0|0,0,0]=2 290 B8R0.27 CC(C)(C)[C@H](O)C(O)=O AK135563 [0,2,0,0,0,0|0,0,0]=2 291 B8R0.27 CC(C)(O)[C@@H](N)C(O)=O AK-34222 [0,2,0,0,0,0|0,0,0]=2 292 B8R0.27 CC(C)(O)[C@H](N)C(O)=O AK-34221 [0,2,0,0,0,0|0,0,0]=2 293 B8R0.27 N[C@H](C(C)(C)C)C(=O)O AK-47336 [0,2,0,0,0,0|0,0,0]=2 294 B8R0.18 CC(C)[C@@H](C(O)=O)NC AK509708 [0,2,0,0,0,0|0,0,0]=2 295 B8R0.18 CC(C)[C@@H](CN)C(O)=O AK119228 [0,2,0,0,0,0|0,0,0]=2 296 B8R0.18 CC(C)[C@@H](NC)C(O)=O AK-89028 [0,2,0,0,0,0|0,0,0]=2 297 B8R0.18 CC(C)[C@H](CN)C(O)=O AK119232 [0,2,0,0,0,0|0,0,0]=2 298 B8R0.18 C[C@@H](O)[C@@H](C(O)=O)NC AK307143 [0,2,0,0,0,0|1,0,0]=3 299 B8R0.37 C(C(=O)N)(N)(C(C)C)C AK-24703 [0,2,0,0,0,0|1,0,0]=3 300 B8R0.37 CC(C)[C@@](C)(N)C(O)=O AK163535 [0,2,0,0,0,0|0,0,0]=2 301 B6R1.2 C1C(COC1)O AK-46125 [1,0,0,1,0,0|1,0,1]=4 302 B6R1.2 CC1CNCC1 AK-46149 [1,0,0,1,0,0|1,0,1]=4 303 B6R1.2 C[C@@H]1CNCC1 AK-45142 [1,0,0,1,0,0|1,0,1]=4 304 B6R1.2 IC1COCC1 AK162325 [1,0,0,1,0,0|1,0,1]=4 305 B6R1.2 I[C@H]1COCC1 AK170642 [1,0,0,1,0,0|1,0,1]=4 306 B6R1.2 NC1=NCCC1 AK-81762 [1,0,0,1,0,0|2,0,0]=4 307 B6R1.2 NC1CC=CC1 AK-44792 [1,0,0,1,0,0|2,0,0]=4 308 B6R1.2 NC1COCC1 AK-25569 [1,0,0,1,0,0|1,0,1]=4 309 B6R1.2 N[C@@H]1COCC1 AK-32266 [1,0,0,1,0,0|1,0,1]=4 310 B6R1.2 O1CC[C@H](C1)N AK-32944 [1,0,0,1,0,0|1,0,1]=4 311 B6R1.2 O=C1CCNC1 AK-46584 [1,0,0,1,0,0|2,0,0]=4 312 B6R1.2 O=C1CCOC1 AK-27035 [1,0,0,1,0,0|2,0,0]=4 313 B6R1.2 O=C1CSCC1 AK-40135 [1,0,0,1,0,0|2,0,0]=4 314 B6R1.2 O=C1NNCC1 AK-46169 [1,0,0,1,0,0|2,0,0]=4 315 B6R1.2 O=C1NOCC1 AK122832 [1,0,0,1,0,0|2,0,0]=4 316 B6R1.2 O=C1OCC=C1 AK163254 [1,0,0,1,0,0|0,0,2]=4 317 B6R1.2 O=C1OCCN1 AK-94050 [1,0,0,1,0,0|1,0,0]=3 318 B6R1.2 O=C1OCCO1 AK101077 [1,0,0,1,0,0|1,0,0]=3 319 B6R1.2 O=C1SCCN1 AK-89361 [1,0,0,1,0,0|1,1,0]=4 320 B6R1.2 O[C@@H]1CCOC1 AK-36591 [1,0,0,1,0,0|1,0,1]=4 321 B6R1.2 O[C@H]1CCOC1 AK-36590 [1,0,0,1,0,0|1,0,1]=4 322 B6R1.3 NCCC1CC1 AK-88169 [1,0,0,1,0,0|1,0,1]=4 323 B6R1.3 NOCC1CC1 AK110167 [1,0,0,1,0,0|2,0,0]=4 324 B6R1.3 OCCN1CC1 AK-85970 [1,0,0,1,0,0|1,0,1]=4 325 B6R1.5 NC1CC(=O)C1 AK-41683 [1,0,0,1,0,0|1,0,0]=3 326 B6R1.5 NC1CC(C)C1 AK131965 [1,0,0,1,0,0|1,0,1]=4 327 B6R1.5 O[C@H]1C[C@@H](N)C1 AK-39775 [1,0,0,1,0,0|1,0,1]=4 328 B6R1.5 O[C@H]1C[C@H](N)C1 AK-76970 [1,0,0,1,0,0|1,0,1]=4 329 B6R1.10 CC1(C)CNC1 AK139188 [1,0,0,1,0,0|2,0,0]=4 330 B6R1.11 N=C(C1CC1)N AK-61863 [1,0,0,1,0,0|2,0,0]=4 331 B6R1.11 OB(C1CC1)O AK-25947 [1,0,0,1,0,0|1,0,1]=4 332 B8R1.3 CN1CCC(=O)CC1 AK-39177 [0,0,0,1,0,1|2,0,0]=4 333 B8R1.3 C[C@@H]1CO[C@@H](C)CN1 AK554540 [0,0,0,1,0,1|1,0,1]=4 334 B8R1.3 C[C@@H]1CO[C@H](C)CN1 AK144819 [0,0,0,1,0,1|1,0,1]=4 335 B8R1.3 C[C@H]1CO[C@@H](C)CN1 AK144820 [0,0,0,1,0,1|1,0,1]=4 336 B8R1.3 O=C1CCC(N)CC1 AK-46313 [0,0,0,1,0,1|2,0,0]=4 337 B8R1.3 O=C1NCC(N)CC1 AK132996 [0,0,0,1,0,1|2,0,0]=4 338 B8R1.3 O=C1NCC(O)CC1 AK-54796 [0,0,0,1,0,1|2,0,0]=4 339 B8R1.3 O=C1NC[C@@H](N)CC1 AK121888 [0,0,0,1,0,1|2,0,0]=4 340 B8R1.3 O=C1NC[C@@H](O)CC1 AK-76841 [0,0,0,1,0,1|2,0,0]=4 341 B8R1.3 OC1CCC(=O)CC1 AK-46440 [0,0,0,1,0,1|2,0,0]=4 342 B8R1.23 CC(N1CC(O)C1)=O AK-40495 [0,0,0,1,0,1|2,0,0]=4 343 B8R1.23 O=C(C1CC(N1)=O)O AK-40842 [0,0,0,1,0,1|1,0,1]=4 344 B8R1.23 O=C(C1CC(O)C1)O AK-51692 [0,0,0,1,0,1|1,0,0]=3 345 B8R1.23 O=C(C1CN(C)C1)O AK-67585 [0,0,0,1,0,1|1,0,0]=3 346 B8R1.23 O=C([C@H]1C[C@@H](N)C1)O AK-29496 [0,0,0,1,0,1|1,0,0]=3 347 B8R1.23 O=C([C@H]1C[C@@H](O)C1)O AK-67699 [0,0,0,1,0,1|1,0,0]=3 348 B8R1.23 O=C([C@H]1C[C@H](O)C1)O AK129703 [0,0,0,1,0,1|1,0,0]=3 349 B8R1.23 O=C1CC(C1)C(=O)O AK-25641 [0,0,0,1,0,1|1,0,1]=4 350 B8R1.51 CC1(C)CCC(=O)N1 AK-90081 [0,0,0,1,0,1|1,0,0]=3 351 B8R1.51 O=C1NCC(C)(C)C1 AK118621 [0,0,0,1,0,1|1,0,0]=3 352 B8R1.51 O=C1OC(C)(C)CC1 AK-44637 [0,0,0,1,0,1|0,0,0]=2 353 B8R1.77 CC1(C)CC1C(O)=O AK-36306 [0,0,0,1,0,1|0,0,0]=2 354 B8R1.77 O=C([C@@H]1C(C)(C)C1)O AK-87982 [0,0,0,1,0,1|0,0,0]=2 355 B8R1.1 O=C1NC(CO)CC1 AK114000 [0,1,0,1,0,0|2,0,0]=4 356 B8R1.1 O=C1N[C@@H](CBr)CC1 AK-45071 [0,1,0,1,0,0|2,0,0]=4 357 B8R1.1 O=C1N[C@H](CBr)CC1 AK-45147 [0,1,0,1,0,0|2,0,0]=4 358 B8R1.1 O=C1OC[C@H](CI)N1 AK131031 [0,1,0,1,0,0|1,0,0]=3 359 B8R1.1 O=C1O[C@H](CCl)CN1 AK110469 [0,1,0,1,0,0|2,0,0]=4 360 B8R1.1 OC[C@@H]1CCC(=O)N1 AK-25498 [0,1,0,1,0,0|2,0,0]=4 361 B8R1.1 OC[C@H]1CCC(=O)N1 AK-26242 [0,1,0,1,0,0|2,0,0]=4 362 B8R1.4 CN1CCOC(=O)C1 AK-33826 [0,1,0,1,0,0|1,0,0]=3 363 B8R1.4 NC1CCNC(C1)=O AK-26117 [0,1,0,1,0,0|2,0,0]=4 364 B8R1.4 O=C1CC(C)NCC1 AK-45778 [0,1,0,1,0,0|1,0,0]=3 365 B8R1.4 O=C1CC(COC1)=O AK-32470 [0,1,0,1,0,0|1,0,1]=4 366 B8R1.4 O=C1NCCC(O)C1 AK-27778 [0,1,0,1,0,0|2,0,0]=4 367 B8R1.4 O=C1NCCN(C)C1 AK-77137 [0,1,0,1,0,0|2,0,0]=4 368 B8R1.4 O=C1NCC[C@H](O)C1 AK-86160 [0,1,0,1,0,0|2,0,0]=4 369 B8R1.4 O=C1N[C@@H](C)COC1 AK-90067 [0,1,0,1,0,0|1,0,0]=3 370 B8R1.4 O=C1N[C@H](C)COC1 AK-90066 [0,1,0,1,0,0|1,0,0]=3 371 B8R1.18 CC1=C(OC(O1)=O)C AK-49114 [0,1,0,1,0,0|1,0,1]=4 372 B8R1.18 O=C1C(C)CC(O1)=O AK113612 [0,1,0,1,0,0|0,0,1]=3 373 B8R1.18 O=C1N[C@@H](C)C(O1)=O AK109319 [0,1,0,1,0,0|1,0,1]=4 374 B8R1.18 O=C1OC(O)C(C)=C1 AK-59834 [0,1,0,1,0,0|0,0,2]=4 375 B8R1.34 CC(OC1CNC1)=O AK-71497 [0,1,0,1,0,0|2,0,0]=4 376 B8R1.34 CC(OC1CNC1)=O AK208566 [0,1,0,1,0,0|2,0,0]=4 377 B8R1.34 O=C(O)CC1CCC1 AK-76669 [0,1,0,1,0,0|0,0,0]=2 378 B8R1.40 O=C(NC1CC1)CCl AK115237 [0,1,0,1,0,0|2,0,0]=4 379 B8R1.56 O=S(CC1CC1)(N)=O AK-59689 [0,1,0,1,0,0|1,0,1]=4 380 B8R1.50 O=C1OC[C@@H](O)[C@H]1O AK158528 [0,1,0,1,0,0|1,0,0]=3 381 B8R1.54 O=C(O)[C@@H](N)C1CC1 AK-44348 [0,1,0,1,0,0|0,0,0]=2 382 B8R1.54 OC(=O)C(=O)C1CC1 AK110685 [0,1,0,1,0,0|0,0,1]=3 383 B8R0.28 O=C(O)CCCN(C)C AK-50053 [0,0,0,0,0,2|1,0,0]=3 384 B8R0.28 O=C(O)\C=C\CN(C)C AK-44120 [0,0,0,0,0,2|1,0,0]=3 385 B8R0.28 O=C(O)\C=C\CN(C)C AK164346 [0,0,0,0,0,2|1,0,0]=3