0 B5R0.1 C#CCC(O)=O AK106962 [0,0,0,0,0,0|1,0,1]=2 1 B5R0.1 C(C#N)C(N)=O AK-73131 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.1 C(C(=O)O)NC AK-47434 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.1 CC#CC(O)=O AK-49957 [0,0,0,0,0,0|1,0,2]=3 4 B5R0.1 CC(N)CCO AK-81869 [0,0,0,0,0,0|2,1,1]=4 5 B5R0.1 CCCB(O)O AK-47948 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.1 CN(CCBr)C AK-35597 [0,0,0,0,0,0|4,0,0]=4 7 B5R0.1 CNCC(N)=O AK-90265 [0,0,0,0,0,0|3,0,0]=3 8 B5R0.1 C[C@@H](N)CCC AK608015 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.1 C[C@@H](N)CCO AK-41725 [0,0,0,0,0,0|2,1,1]=4 10 B5R0.1 C[C@@H](O)CCO AK-86774 [0,0,0,0,0,0|1,1,1]=3 11 B5R0.1 C[C@H](N)CCC AK171191 [0,0,0,0,0,0|3,0,1]=4 12 B5R0.1 C[C@H](N)CCO AK-41726 [0,0,0,0,0,0|2,1,1]=4 13 B5R0.1 N=C(N)COC AK-86295 [0,0,0,0,0,0|4,0,0]=4 14 B5R0.1 NCCC(N)=O AK-26218 [0,0,0,0,0,0|2,0,0]=2 15 B5R0.1 NCCC(O)=O AK-41261 [0,0,0,0,0,0|1,0,0]=1 16 B5R0.1 NOCC(C)=C AK550273 [0,0,0,0,0,0|4,0,0]=4 17 B5R0.1 O=C(N)CSC AK-34209 [0,0,0,0,0,0|3,0,0]=3 18 B5R0.1 O=P(CCN)O AK477259 [0,0,0,0,0,0|2,0,0]=2 19 B5R0.1 [O+](=C(N)N)CC AK-50388 [0,0,0,0,0,0|4,0,0]=4 20 B4R0.1 C(N)C(=O)C AK-42698 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 C=CC([O-])=O AK160082 [1,0,0,0,0,0|0,0,3]=4 22 B4R0.1 CCB(O)O AK-25979 [1,0,0,0,0,0|1,0,1]=3 23 B4R0.1 CCC(N)=N AK-48186 [1,0,0,0,0,0|2,0,0]=3 24 B4R0.1 C[C@@H](O)CCl AK-73033 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.1 C[C@@H](O)CN AK-76466 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.1 C[C@@H](O)CO AK158454 [1,0,0,0,0,0|1,1,1]=4 27 B4R0.1 C[C@H](O)CN AK-72977 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 C[C@H](O)CO AK111153 [1,0,0,0,0,0|1,1,1]=4 29 B4R0.1 N=C(N)CCl AK113548 [1,0,0,0,0,0|3,0,0]=4 30 B4R0.1 N=C(N)CO AK-40243 [1,0,0,0,0,0|2,1,0]=4 31 B4R0.1 N=C(N)OC AK-48234 [1,0,0,0,0,0|3,0,0]=4 32 B4R0.1 N=C(N)SC AK-44125 [1,0,0,0,0,0|3,0,0]=4 33 B4R0.1 NC(=O)CI AK110349 [1,0,0,0,0,0|2,0,0]=3 34 B4R0.1 NC(NC)=N AK-73103 [1,0,0,0,0,0|3,0,0]=4 35 B4R0.1 NC(OC)=N AK116935 [1,0,0,0,0,0|3,0,0]=4 36 B4R0.1 NCC(N)=O AK-41459 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.1 O=C(N)CBr AK-50036 [1,0,0,0,0,0|2,0,0]=3 38 B4R0.1 O=C(N)NO AK128930 [1,0,0,0,0,0|2,1,0]=4 39 B4R0.1 O=C(O)CN AK-77854 [1,0,0,0,0,0|1,0,0]=2 40 B4R0.1 O=C([O-])CN AK114167 [1,0,0,0,0,0|1,0,1]=3 41 B4R0.2 BrCCNC AK153488 [1,0,0,0,0,0|3,0,0]=4 42 B4R0.2 C#CCCN AK-81795 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.2 C(Br)CCN AK-73071 [1,0,0,0,0,0|2,0,1]=4 44 B4R0.2 C=CCCN AK165308 [1,0,0,0,0,0|2,0,0]=3 45 B4R0.2 C=CC[Pd]Cl AK327212 [1,0,0,0,0,0|3,0,0]=4 46 B4R0.2 ClCCNC AK123132 [1,0,0,0,0,0|3,0,0]=4 47 B4R0.2 ICCCI AK126057 [1,0,0,0,0,0|2,0,1]=4 48 B4R0.2 NCCCCl AK164441 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.2 NNCCC AK-76893 [1,0,0,0,0,0|3,0,0]=4 50 B4R0.2 NNCCO AK-41264 [1,0,0,0,0,0|2,0,1]=4 51 B4R0.2 NOCC=C AK208821 [1,0,0,0,0,0|3,0,0]=4 52 B4R0.2 NOCCN AK-72573 [1,0,0,0,0,0|3,0,0]=4 53 B4R0.2 OCCCBr AK-77055 [1,0,0,0,0,0|1,0,1]=3 54 B6R0.1 C#CCC(OC)=O AK-93397 [0,1,0,0,0,0|1,0,1]=3 55 B6R0.1 C(C(NC)=O)C#N AK-35938 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.1 CCCC(NN)=O AK-95909 [0,1,0,0,0,0|2,0,0]=3 57 B6R0.1 CCC[C@H](N)CO AK-81386 [0,1,0,0,0,0|2,0,1]=4 58 B6R0.1 O=C(NCC)CN AK-65785 [0,1,0,0,0,0|3,0,0]=4 59 B6R0.1 O=C(NN)COC AK110451 [0,1,0,0,0,0|3,0,0]=4 60 B6R0.1 O=C(OC)C#CBr AK122774 [0,1,0,0,0,0|1,0,2]=4 61 B6R0.1 O=C(OC)CCBr AK-91613 [0,1,0,0,0,0|1,0,0]=2 62 B6R0.1 O=C(OC)CCN AK-46776 [0,1,0,0,0,0|1,0,0]=2 63 B6R0.1 O=C(OC)CCO AK-83355 [0,1,0,0,0,0|0,1,0]=2 64 B6R0.1 O=C(OC)CNC AK-58375 [0,1,0,0,0,0|2,0,0]=3 65 B6R0.1 O=C(OC)OCC AK397345 [0,1,0,0,0,0|2,0,0]=3 66 B6R0.1 O=C(OC)\C=C\I AK-49986 [0,1,0,0,0,0|1,0,2]=4 67 B6R0.1 O=C(OCC)CO AK-98662 [0,1,0,0,0,0|2,0,0]=3 68 B6R0.2 C(C(=O)O)N(C)C AK-41194 [0,1,0,0,0,0|2,0,0]=3 69 B6R0.2 CC(C)CB(O)O AK-26354 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.2 CC(NC(C)C)=O AK-86542 [0,1,0,0,0,0|3,0,0]=4 71 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [0,1,0,0,0,0|1,0,0]=2 72 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [0,1,0,0,0,0|1,0,0]=2 73 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [0,1,0,0,0,0|0,1,0]=2 74 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [0,1,0,0,0,0|0,1,1]=3 75 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [0,1,0,0,0,0|1,0,0]=2 76 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [0,1,0,0,0,0|1,0,0]=2 77 B6R0.2 C\C(C)=C\C(O)=O AK-65194 [0,1,0,0,0,0|1,0,2]=4 78 B6R0.2 O=C([O-])C[S+](C)C AK543883 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.2 OC(=O)CC(O)=O AK-98172 [0,1,0,0,0,0|0,1,1]=3 80 B6R0.3 C(=O)([C@H](N)CS)O AK-51501 [0,1,0,0,0,0|0,0,0]=1 81 B6R0.3 C(C(C(O)=O)N)O AK-46543 [0,1,0,0,0,0|0,1,0]=2 82 B6R0.3 C(C(N)C(O)=O)C AK-46591 [0,1,0,0,0,0|1,0,0]=2 83 B6R0.3 C(S)C(N)C(O)=O AK-73021 [0,1,0,0,0,0|0,0,0]=1 84 B6R0.3 CC(C#N)C(O)=O AK544214 [0,1,0,0,0,0|1,0,1]=3 85 B6R0.3 CC(N(CC)C)=O AK149250 [0,1,0,0,0,0|3,0,0]=4 86 B6R0.3 CCC(=O)C(O)=O AK-48379 [0,1,0,0,0,0|1,0,1]=3 87 B6R0.3 CC[C@@H](C)C(O)=O AK-77439 [0,1,0,0,0,0|1,0,0]=2 88 B6R0.3 CC[C@@H](N)C(O)=O AK-41592 [0,1,0,0,0,0|1,0,0]=2 89 B6R0.3 CC[C@H](N)C(N)=O AK-49090 [0,1,0,0,0,0|2,0,0]=3 90 B6R0.3 CC[C@H](N)C(O)=O AK-46752 [0,1,0,0,0,0|1,0,0]=2 91 B6R0.3 CC[C@H](O)C(O)=O AK-34732 [0,1,0,0,0,0|1,0,0]=2 92 B6R0.3 COC(C)C(O)=O AK-49797 [0,1,0,0,0,0|2,0,0]=3 93 B6R0.3 C[C@@H](NC)C(O)=O AK-81255 [0,1,0,0,0,0|2,0,0]=3 94 B6R0.3 C[C@@H](O)[C@H](N)CO AK-61256 [0,1,0,0,0,0|1,1,1]=4 95 B6R0.3 C[C@H](NC)C(O)=O AK134597 [0,1,0,0,0,0|2,0,0]=3 96 B6R0.3 C[C@H](O)[C@@H](N)CO AK-81264 [0,1,0,0,0,0|1,1,1]=4 97 B6R0.3 C[C@H](OC)C(O)=O AK167072 [0,1,0,0,0,0|2,0,0]=3 98 B6R0.3 C\C=C(O)\C(O)=O AK149482 [0,1,0,0,0,0|1,0,2]=4 99 B6R0.3 NC(CO)C(O)=O AK-41368 [0,1,0,0,0,0|0,1,0]=2 100 B6R0.3 N[C@@H](CO)C(N)=O AK-81285 [0,1,0,0,0,0|1,1,0]=3 101 B6R0.3 N[C@@H](CS)C(O)=O AK-48312 [0,1,0,0,0,0|0,0,0]=1 102 B6R0.3 N[C@@H](CS)C(O)=O AK-49861 [0,1,0,0,0,0|0,0,0]=1 103 B6R0.3 N[C@H](CN)C(O)=O AK-31407 [0,1,0,0,0,0|1,0,0]=2 104 B6R0.3 O=C(O)C(C)CBr AK116257 [0,1,0,0,0,0|1,0,0]=2 105 B6R0.3 O=C(O)C(N)CN AK-44800 [0,1,0,0,0,0|1,0,0]=2 106 B6R0.3 O=C(O)C(O)CO AK114312 [0,1,0,0,0,0|0,1,0]=2 107 B6R0.3 O=C(O)[C@@H](N)CN AK-25439 [0,1,0,0,0,0|1,0,0]=2 108 B6R0.3 O=C(O)[C@@H](N)CO AK-73019 [0,1,0,0,0,0|0,1,0]=2 109 B6R0.3 O=C(O)[C@@H](N)CS AK-61915 [0,1,0,0,0,0|0,0,0]=1 110 B6R0.3 O=C(O)[C@@H](O)CN AK-75855 [0,1,0,0,0,0|1,0,0]=2 111 B6R0.3 O=C(O)[C@H](N)CCl AK-90315 [0,1,0,0,0,0|1,0,0]=2 112 B6R0.3 O=C(O)[C@H](N)CCl AK122809 [0,1,0,0,0,0|1,0,0]=2 113 B6R0.3 O=C(O)[C@H](N)CS AK175126 [0,1,0,0,0,0|0,0,0]=1 114 B6R0.4 CC(CCCCl)=O AK-48368 [0,1,0,0,0,0|2,0,0]=3 115 B6R0.4 CC(OCCBr)=O AK165045 [0,1,0,0,0,0|2,0,0]=3 116 B6R0.4 CCCCB(O)O AK-44016 [0,1,0,0,0,0|2,0,1]=4 117 B6R0.4 CCCCC([O-])=O AK163205 [0,1,0,0,0,0|1,0,1]=3 118 B6R0.4 NC(OCCC)=O AK116320 [0,1,0,0,0,0|2,0,0]=3 119 B6R0.4 O=C(N)NCCO AK121931 [0,1,0,0,0,0|1,1,0]=3 120 B6R0.4 O=C(O)CCC#N AK-47909 [0,1,0,0,0,0|1,0,0]=2 121 B6R0.4 O=C(O)CCCCl AK113749 [0,1,0,0,0,0|1,0,0]=2 122 B6R0.4 O=C(O)CCCN AK-43987 [0,1,0,0,0,0|1,0,0]=2 123 B6R0.4 O=C(O)CCNC AK155866 [0,1,0,0,0,0|1,0,0]=2 124 B6R0.4 O=C(O)CCOC AK-88477 [0,1,0,0,0,0|0,1,0]=2 125 B6R0.4 OC(=O)CCC#C AK-32594 [0,1,0,0,0,0|1,0,0]=2 126 B6R0.4 OCNCC(=O)[O-] AK-79027 [0,1,0,0,0,0|0,1,1]=3 127 B6R0.5 BrCCP(O)(O)=O AK113299 [0,1,0,0,0,0|2,0,0]=3 128 B6R0.5 CCCS(=O)(N)=O AK113525 [0,1,0,0,0,0|2,0,1]=4 129 B6R0.5 NCCP(O)(O)=O AK113300 [0,1,0,0,0,0|2,0,0]=3 130 B6R0.5 NCCS(=O)(N)=O AK145430 [0,1,0,0,0,0|2,0,1]=4 131 B6R0.5 NCC[S](=O)(=O)C AK-39784 [0,1,0,0,0,0|2,0,1]=4 132 B6R1.2 C1C(COC1)O AK-46125 [0,0,0,1,0,0|1,1,1]=4 133 B6R1.2 N1CCC(O)C1 AK-27184 [0,0,0,1,0,0|2,0,1]=4 134 B6R1.2 NC1=NCCC1 AK-81762 [0,0,0,1,0,0|3,0,0]=4 135 B6R1.2 O=C1CC=NN1 AK-90809 [0,0,0,1,0,0|2,0,1]=4 136 B6R1.2 O=C1CCNC1 AK-46584 [0,0,0,1,0,0|2,0,0]=3 137 B6R1.2 O=C1CCOC1 AK-27035 [0,0,0,1,0,0|1,1,0]=3 138 B6R1.2 O=C1CSCC1 AK-40135 [0,0,0,1,0,0|1,0,0]=2 139 B6R1.2 O=C1NNCC1 AK-46169 [0,0,0,1,0,0|2,0,0]=3 140 B6R1.2 O=C1NOCC1 AK122832 [0,0,0,1,0,0|1,1,0]=3 141 B6R1.2 O=C1NSC=C1 AK101140 [0,0,0,1,0,0|1,0,2]=4 142 B6R1.2 O=C1OCC=C1 AK163254 [0,0,0,1,0,0|1,0,2]=4 143 B6R1.2 O=C1OCCN1 AK-94050 [0,0,0,1,0,0|2,0,0]=3 144 B6R1.2 O=C1OCCO1 AK101077 [0,0,0,1,0,0|2,0,0]=3 145 B6R1.2 O=C1SCCN1 AK-89361 [0,0,0,1,0,0|2,1,0]=4 146 B6R1.2 OC1CNCC1 AK-53403 [0,0,0,1,0,0|2,0,1]=4 147 B6R1.2 OC1CNCC1 AK134933 [0,0,0,1,0,0|2,0,1]=4 148 B6R1.2 O[C@@H]1CCNC1 AK-32737 [0,0,0,1,0,0|2,0,1]=4 149 B6R1.2 O[C@@H]1CCOC1 AK-36591 [0,0,0,1,0,0|1,1,1]=4 150 B6R1.2 O[C@@H]1CNCC1 AK-32613 [0,0,0,1,0,0|2,0,1]=4 151 B6R1.2 O[C@@H]1CNCC1 AK-33013 [0,0,0,1,0,0|2,0,1]=4 152 B6R1.2 O[C@H]1CCOC1 AK-36590 [0,0,0,1,0,0|1,1,1]=4 153 B6R1.2 O[C@H]1CNCC1 AK-25701 [0,0,0,1,0,0|2,0,1]=4 154 B6R1.5 NC1CC(=O)C1 AK-41683 [0,0,0,1,0,0|2,0,0]=3 155 B6R1.5 O[C@H]1C[C@@H](N)C1 AK-39775 [0,0,0,1,0,0|2,0,1]=4 156 B6R1.5 O[C@H]1C[C@H](N)C1 AK-76970 [0,0,0,1,0,0|2,0,1]=4 157 B6R1.11 N=C(C1CC1)N AK-61863 [0,0,0,1,0,0|3,0,0]=4 158 B6R1.11 OB(C1CC1)O AK-25947 [0,0,0,1,0,0|2,0,1]=4 159 B3R0.1 C(N)CBr AK-41589 [2,0,0,0,0,0|2,0,0]=4 160 B3R0.1 CCNC AK325076 [2,0,0,0,0,0|2,0,0]=4 161 B3R0.1 FCCN AK-45730 [2,0,0,0,0,0|2,0,0]=4 162 B3R0.1 NOCC AK-45000 [2,0,0,0,0,0|2,0,0]=4 163 B3R0.1 ONCC AK162979 [2,0,0,0,0,0|1,0,0]=3 164 B3R0.2 CB(O)O AK-47269 [2,0,0,0,0,0|1,0,1]=4 165 B3R0.2 CC(N)=O AK-97258 [2,0,0,0,0,0|1,0,0]=3 166 B3R0.2 CC(O)=O AK-76644 [2,0,0,0,0,0|0,0,0]=2 167 B3R0.2 CC(O)=O AK111414 [2,0,0,0,0,0|0,0,0]=2 168 B3R0.2 CC([O-])=O AK-98692 [2,0,0,0,0,0|0,0,1]=3 169 B3R0.2 [O-]C([O-])=O AK106969 [2,0,0,0,0,0|0,1,1]=4 170 B5R0.3 C(C(CO)=C)O AK-73078 [1,1,0,0,0,0|1,1,0]=4 171 B5R0.3 C=CC(NC)=O AK115593 [1,1,0,0,0,0|2,0,0]=4 172 B5R0.3 CCC(CN)=O AK-38468 [1,1,0,0,0,0|1,0,0]=3 173 B5R0.3 CCC(CO)=O AK149491 [1,1,0,0,0,0|0,0,0]=2 174 B5R0.3 CCC(N)CO AK-57405 [1,1,0,0,0,0|1,0,1]=4 175 B5R0.3 CC[C@@H](O)CO AK110229 [1,1,0,0,0,0|0,0,2]=4 176 B5R0.3 CC[C@H](N)CO AK-86460 [1,1,0,0,0,0|1,0,1]=4 177 B5R0.3 CC[C@H](O)CO AK110230 [1,1,0,0,0,0|0,0,2]=4 178 B5R0.3 CNC(=O)CCl AK-82796 [1,1,0,0,0,0|2,0,0]=4 179 B5R0.3 NCC(OC)=O AK-43994 [1,1,0,0,0,0|1,0,0]=3 180 B5R0.3 NNC(=O)CO AK-89508 [1,1,0,0,0,0|1,1,0]=4 181 B5R0.3 NNC(OC)=O AK109362 [1,1,0,0,0,0|2,0,0]=4 182 B5R0.3 O=C(CO)CO AK-46682 [1,1,0,0,0,0|0,1,0]=3 183 B5R0.3 O=C(OC)CO AK-98661 [1,1,0,0,0,0|0,1,0]=3 184 B5R0.3 O=C[C@H](O)CO AK122382 [1,1,0,0,0,0|0,1,1]=4 185 B5R0.4 C([S](=O)(=O)N)C AK-46734 [1,1,0,0,0,0|1,0,1]=4 186 B5R0.4 NCP(O)(O)=O AK384725 [1,1,0,0,0,0|2,0,0]=4 187 B5R0.5 C(C(=O)O)(=O)O AK-40231 [1,1,0,0,0,0|0,1,1]=4 188 B5R0.5 C=C(F)C(O)=O AK107642 [1,1,0,0,0,0|0,0,2]=4 189 B5R0.5 CC(B(O)O)C AK-46096 [1,1,0,0,0,0|1,0,1]=4 190 B5R0.5 CC(C)C(N)=O AK-80490 [1,1,0,0,0,0|1,0,0]=3 191 B5R0.5 CC(O)C([O-])=O AK114515 [1,1,0,0,0,0|0,0,1]=3 192 B5R0.5 C[C@@H](N)C(N)=O AK-34818 [1,1,0,0,0,0|1,0,0]=3 193 B5R0.5 C[C@@H](N)C(O)=O AK-47635 [1,1,0,0,0,0|0,0,0]=2 194 B5R0.5 C[C@H](N)C(N)=O AK-46287 [1,1,0,0,0,0|1,0,0]=3 195 B5R0.5 C[C@H](O)C([O-])=O AK121770 [1,1,0,0,0,0|0,0,1]=3 196 B5R0.5 N[C@@H](C(=O)N)C AK-26287 [1,1,0,0,0,0|1,0,0]=3 197 B5R0.5 N[C@@H](C)C(O)=O AK-49082 [1,1,0,0,0,0|0,0,0]=2 198 B5R0.5 N[C@@H](C)C(O)=O AK650445 [1,1,0,0,0,0|0,0,0]=2 199 B5R0.5 O=C(O)C(O)=O AK116416 [1,1,0,0,0,0|0,1,1]=4 200 B5R0.5 O=C([O-])C(Cl)Cl AK161750 [1,1,0,0,0,0|1,0,1]=4 201 B5R0.2 C=CCCCO AK325629 [1,1,0,0,0,0|1,0,1]=4 202 B5R0.2 NOCCCC AK-85835 [1,1,0,0,0,0|1,0,1]=4 203 B5R0.2 OCCCCN AK-58038 [1,1,0,0,0,0|1,0,1]=4 204 B5R0.2 OCCCNC AK112615 [1,1,0,0,0,0|1,0,1]=4 205 B7R0.2 CCC(N)CC(O)=O AK-45971 [0,2,0,0,0,0|1,0,0]=3 206 B7R0.2 CC[C@@H](N)CC(O)=O AK131267 [0,2,0,0,0,0|1,0,0]=3 207 B7R0.2 CC[C@H](N)CC(O)=O AK548217 [0,2,0,0,0,0|1,0,0]=3 208 B7R0.2 C[C@@H](N)CC(OC)=O AK175410 [0,2,0,0,0,0|1,0,0]=3 209 B7R0.2 C[C@@H](O)CC(OC)=O AK-54453 [0,2,0,0,0,0|0,1,0]=3 210 B7R0.2 C[C@H](O)CC(OC)=O AK-48318 [0,2,0,0,0,0|0,1,0]=3 211 B7R0.2 N[C@@H](CO)CC(O)=O AK-23884 [0,2,0,0,0,0|0,1,0]=3 212 B7R0.2 O=C(O)CC(OC)=O AK-77136 [0,2,0,0,0,0|0,1,1]=4 213 B7R0.2 O=C(O)C[C@H](N)CO AK-72526 [0,2,0,0,0,0|0,1,0]=3 214 B7R0.2 O=C(OC)CC(N)=O AK127795 [0,2,0,0,0,0|0,1,1]=4 215 B7R0.2 OCC(OC(C)C)=O AK-48397 [0,2,0,0,0,0|2,0,0]=4 216 B7R0.3 C=CC(NCCN)=O AK142923 [0,2,0,0,0,0|2,0,0]=4 217 B7R0.3 CCCCC(NN)=O AK114657 [0,2,0,0,0,0|2,0,0]=4 218 B7R0.3 COC(=O)CNC=O AK111067 [0,2,0,0,0,0|0,1,1]=4 219 B7R0.3 N[C@@H](CCSC)CO AK-81277 [0,2,0,0,0,0|1,0,1]=4 220 B7R0.3 O=C(OC)CCCBr AK-94853 [0,2,0,0,0,0|1,0,0]=3 221 B7R0.3 O=C(OC)CCNC AK-85857 [0,2,0,0,0,0|1,0,0]=3 222 B7R0.5 C#CCC(N)C(O)=O AK323755 [0,2,0,0,0,0|1,0,0]=3 223 B7R0.5 C#CC[C@@H](N)C(O)=O AK107685 [0,2,0,0,0,0|1,0,0]=3 224 B7R0.5 C#CC[C@@H](N)C(O)=O AK158803 [0,2,0,0,0,0|1,0,0]=3 225 B7R0.5 C#CC[C@H](N)C(O)=O AK-93444 [0,2,0,0,0,0|1,0,0]=3 226 B7R0.5 C#CC[C@H](N)C(O)=O AK110719 [0,2,0,0,0,0|1,0,0]=3 227 B7R0.5 C=CC[C@@H](N)C(O)=O AK-26105 [0,2,0,0,0,0|1,0,0]=3 228 B7R0.5 C=CC[C@@H](N)C(O)=O AK-70926 [0,2,0,0,0,0|1,0,0]=3 229 B7R0.5 C=CC[C@H](N)C(O)=O AK-49452 [0,2,0,0,0,0|1,0,0]=3 230 B7R0.5 CCC[C@H](N)C(O)=O AK-44188 [0,2,0,0,0,0|1,0,0]=3 231 B7R0.5 CCC[C@H](O)C(O)=O AK129361 [0,2,0,0,0,0|1,0,0]=3 232 B7R0.5 CCOC([C@@H](C)O)=O AK-46630 [0,2,0,0,0,0|2,0,0]=4 233 B7R0.5 COCC(N)C(O)=O AK-87739 [0,2,0,0,0,0|0,1,0]=3 234 B7R0.5 NC(CCO)C(O)=O AK-41514 [0,2,0,0,0,0|0,1,0]=3 235 B7R0.5 N[C@H](C(=O)O)COC AK-51321 [0,2,0,0,0,0|0,1,0]=3 236 B7R0.5 O=C(O)C(N)CCN AK-44002 [0,2,0,0,0,0|1,0,0]=3 237 B7R0.5 O=C(O)C(O)CCN AK-75839 [0,2,0,0,0,0|1,0,0]=3 238 B7R0.5 O=C(O)[C@@H](N)CCN AK-30471 [0,2,0,0,0,0|1,0,0]=3 239 B7R0.5 O=C(O)[C@@H](N)COC AK111305 [0,2,0,0,0,0|0,1,0]=3 240 B7R0.5 O=C(O)[C@@H](O)CCN AK-25383 [0,2,0,0,0,0|1,0,0]=3 241 B7R0.5 O=C(O)[C@H](N)CCO AK-27028 [0,2,0,0,0,0|0,1,0]=3 242 B7R0.5 O=C(O)[C@H](N)COC AK-26369 [0,2,0,0,0,0|0,1,0]=3 243 B7R0.5 O=C(O)[C@H](N)COC AK-77409 [0,2,0,0,0,0|0,1,0]=3 244 B7R0.5 [C@@H](C(=O)O)(CCO)N AK-23908 [0,2,0,0,0,0|0,1,0]=3 245 B7R0.5 [C@H](C(=O)O)(CCC)N AK-41024 [0,2,0,0,0,0|1,0,0]=3 246 B7R0.5 [C@H](N)(CSC)C(O)=O AK-44172 [0,2,0,0,0,0|0,0,0]=2 247 B7R0.7 C(C)OC(CCI)=O AK-46570 [0,2,0,0,0,0|1,0,0]=3 248 B7R0.7 CCOC(=O)CCBr AK-76993 [0,2,0,0,0,0|1,0,0]=3 249 B7R0.7 CCOC(=O)CCO AK-41251 [0,2,0,0,0,0|0,1,0]=3 250 B7R0.7 O=C(COC)COC AK116819 [0,2,0,0,0,0|2,0,0]=4 251 B7R0.7 O=C(OCC)CCN AK-49791 [0,2,0,0,0,0|1,0,0]=3 252 B7R0.7 O=C(OCC)CNC AK-44190 [0,2,0,0,0,0|2,0,0]=4 253 B7R0.7 O=C(OCC)CNN AK-50556 [0,2,0,0,0,0|2,0,0]=4 254 B7R0.7 O=C(OCC)OCCl AK128867 [0,2,0,0,0,0|2,0,0]=4 255 B7R0.10 CCC(N)C(OC)=O AK115477 [0,2,0,0,0,0|1,0,0]=3 256 B7R0.10 CC[C@@H](C(OC)=O)N AK342755 [0,2,0,0,0,0|1,0,0]=3 257 B7R0.10 CC[C@@H](N)C(OC)=O AK115954 [0,2,0,0,0,0|1,0,0]=3 258 B7R0.10 CC[C@H](N)C(OC)=O AK158355 [0,2,0,0,0,0|1,0,0]=3 259 B7R0.10 COC(O)C(=O)OC AK-33946 [0,2,0,0,0,0|2,0,0]=4 260 B7R0.10 N[C@H](CO)C(OC)=O AK-44173 [0,2,0,0,0,0|0,1,0]=3 261 B7R0.10 O=C(OC)C(Br)CO AK142725 [0,2,0,0,0,0|0,1,0]=3 262 B7R0.10 O=C(OC)C(N)CO AK-44174 [0,2,0,0,0,0|0,1,0]=3 263 B7R0.10 O=C(OC)[C@@H](C)CBr AK305462 [0,2,0,0,0,0|1,0,0]=3 264 B7R0.10 O=C(OC)[C@@H](C)CO AK-86494 [0,2,0,0,0,0|0,1,0]=3 265 B7R0.10 O=C(OC)[C@@H](N)CO AK-49927 [0,2,0,0,0,0|0,1,0]=3 266 B7R0.10 O=C(OC)[C@H](C)CO AK-86493 [0,2,0,0,0,0|0,1,0]=3 267 B7R0.10 O=C(OC)[C@H](N)CS AK155885 [0,2,0,0,0,0|0,0,0]=2 268 B7R0.10 O=C(OC)[C@H](O)CO AK167363 [0,2,0,0,0,0|0,1,0]=3 269 B7R0.10 O[C@H](C(=O)OC)CO AK-39083 [0,2,0,0,0,0|0,1,0]=3 270 B7R0.10 [C@H](N)(CS)C(OC)=O AK-48929 [0,2,0,0,0,0|0,0,0]=2 271 B7R0.9 CC(C)(N)CC(O)=O AK-40032 [0,2,0,0,0,0|1,0,0]=3 272 B7R0.9 CS(=O)(=O)CC(O)=O AK-82795 [0,2,0,0,0,0|1,1,0]=4 273 B7R0.9 NC(CC(=O)O)(C)C AK-35892 [0,2,0,0,0,0|1,0,0]=3 274 B7R0.16 CC(C)C(C(O)=O)=O AK-82417 [0,2,0,0,0,0|1,0,1]=4 275 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [0,2,0,0,0,0|1,0,0]=3 276 B7R0.16 CC(C)C(O)C(O)=O AK140040 [0,2,0,0,0,0|1,0,0]=3 277 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [0,2,0,0,0,0|1,0,0]=3 278 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [0,2,0,0,0,0|1,0,0]=3 279 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O AK-44858 [0,2,0,0,0,0|0,1,0]=3 280 B7R0.16 C[C@H](N(C)C)C(O)=O AK130686 [0,2,0,0,0,0|2,0,0]=4 281 B7R0.16 C[C@H](O)[C@@H](N)C(O)=O AK-76468 [0,2,0,0,0,0|0,1,0]=3 282 B7R0.16 NC(C(O)=O)C(O)=O AK-49231 [0,2,0,0,0,0|0,1,1]=4 283 B7R0.16 N[C@@H]([C@@H](O)C)C(O)=O AK-51518 [0,2,0,0,0,0|0,1,0]=3 284 B7R0.16 N[C@@H]([C@H](O)C)C(N)=O AK-81288 [0,2,0,0,0,0|1,1,0]=4 285 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O AK-46647 [0,2,0,0,0,0|0,1,0]=3 286 B7R0.16 N[C@H](C(C)C)C(N)=O AK-49356 [0,2,0,0,0,0|2,0,0]=4 287 B7R0.16 N[C@H]([C@H](O)C)C(O)=O AK-47520 [0,2,0,0,0,0|0,1,0]=3 288 B7R0.16 [C@H](N)(C(C)C)C(N)=O AK-81293 [0,2,0,0,0,0|2,0,0]=4 289 B7R0.13 BrC[C@](C(=O)O)(C)O AK-34422 [0,2,0,0,0,0|1,0,0]=3 290 B7R0.13 C#CC(C)(C)C(O)=O AK114304 [0,2,0,0,0,0|1,0,1]=4 291 B7R0.13 CC(C)(C=C)C(O)=O AK-80488 [0,2,0,0,0,0|1,0,1]=4 292 B7R0.13 CC(C)(CF)C(O)=O AK-77531 [0,2,0,0,0,0|1,0,0]=3 293 B7R0.13 CCC(C)(C)C(O)=O AK-54450 [0,2,0,0,0,0|1,0,0]=3 294 B7R0.13 NCC(C(=O)N)(C)C AK-34692 [0,2,0,0,0,0|2,0,0]=4 295 B7R0.13 N[C@@](C(O)=O)(CC)C AK-81295 [0,2,0,0,0,0|1,0,0]=3 296 B7R0.13 N[C@](C(O)=O)(CC)C AK-81168 [0,2,0,0,0,0|1,0,0]=3 297 B7R0.13 N[C@](CO)(C)C(O)=O AK-33622 [0,2,0,0,0,0|0,1,0]=3 298 B7R0.13 O=C(O)C(C)(C)CO AK113909 [0,2,0,0,0,0|0,1,0]=3 299 B7R0.15 CCC(CC)C([O-])=O AK161891 [0,2,0,0,0,0|1,0,1]=4 300 B7R0.4 C#CCCCC(O)=O AK112298 [0,2,0,0,0,0|1,0,0]=3 301 B7R0.4 C(CCC#N)C(O)=O AK-40359 [0,2,0,0,0,0|1,0,0]=3 302 B7R0.4 CC(OCCCCl)=O AK167628 [0,2,0,0,0,0|2,0,0]=4 303 B7R0.4 COCCCC(O)=O AK-76729 [0,2,0,0,0,0|0,1,0]=3 304 B7R0.4 NC(OCCCC)=O AK116656 [0,2,0,0,0,0|2,0,0]=4 305 B7R0.4 O=C(N)COCCCl AK113880 [0,2,0,0,0,0|2,0,0]=4 306 B7R0.4 O=C(O)CCCCBr AK113954 [0,2,0,0,0,0|1,0,0]=3 307 B7R0.4 O=C(O)CCCCCl AK139351 [0,2,0,0,0,0|1,0,0]=3 308 B7R0.4 O=C(O)CCCCO AK198817 [0,2,0,0,0,0|0,1,0]=3 309 B7R0.4 O=C(O)\C=C\OCC AK-46090 [0,2,0,0,0,0|1,0,1]=4 310 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [0,2,0,0,0,0|0,1,0]=3 311 B7R0.6 CC(=O)NCC(O)=O AK-49883 [0,2,0,0,0,0|0,1,1]=4 312 B7R0.6 C[S+](CCC(O)=O)C AK114711 [0,2,0,0,0,0|0,0,1]=3 313 B7R0.6 O=C(O)CCN(C)C AK-33348 [0,2,0,0,0,0|1,0,0]=3 314 B7R0.6 O=C(O)CNC(N)=N AK144672 [0,2,0,0,0,0|1,0,1]=4 315 B7R0.6 O=C([O-])CCC([O-])=O AK397848 [0,2,0,0,0,0|0,1,1]=4 316 B7R0.8 C([P](O)(O)=O)CCN AK-33107 [0,2,0,0,0,0|2,0,0]=4 317 B7R0.8 O=S(CCCN)(O)=O AK208811 [0,2,0,0,0,0|2,0,0]=4 318 B5R1.2 O1CC(C1)=O AK-32211 [1,0,0,1,0,0|1,1,0]=4 319 B5R1.2 O=C1CNC1 AK-59488 [1,0,0,1,0,0|2,0,0]=4 320 B5R1.2 O=C1CSC1 AK-41121 [1,0,0,1,0,0|1,0,0]=3 321 B5R1.2 O=C1NCC1 AK-36897 [1,0,0,1,0,0|1,0,0]=3 322 B5R1.1 S1CNCC1 AK340267 [1,0,0,1,0,0|2,0,0]=4 323 B7R1.1 COC1=NCCC1 AK-49858 [0,1,0,1,0,0|2,0,0]=4 324 B7R1.2 FC1COC(=O)O1 AK111108 [0,1,0,1,0,0|1,0,0]=3 325 B7R1.2 N[C@@H]1COC(C1)=O AK-41710 [0,1,0,1,0,0|1,0,0]=3 326 B7R1.2 N[C@H]1COC(C1)=O AK-43928 [0,1,0,1,0,0|1,0,0]=3 327 B7R1.2 O=C1CCC(O1)=O AK139125 [0,1,0,1,0,0|0,1,0]=3 328 B7R1.2 O=C1NC(CC1)=O AK550047 [0,1,0,1,0,0|1,1,0]=4 329 B7R1.2 O=C1NCC(O)C1 AK-64271 [0,1,0,1,0,0|1,1,0]=4 330 B7R1.2 O=C1NC[C@@H](N)C1 AK159176 [0,1,0,1,0,0|2,0,0]=4 331 B7R1.2 O=C1NC[C@H](O)C1 AK-34216 [0,1,0,1,0,0|1,1,0]=4 332 B7R1.2 O=C1OC(C)=CC1 AK601784 [0,1,0,1,0,0|1,0,1]=4 333 B7R1.2 O=C1OC(C)CC1 AK117314 [0,1,0,1,0,0|1,0,0]=3 334 B7R1.2 O=C1OC[C@@H](C)N1 AK115788 [0,1,0,1,0,0|2,0,0]=4 335 B7R1.2 O=C1OC[C@@H](C)O1 AK109386 [0,1,0,1,0,0|1,0,0]=3 336 B7R1.2 O=C1OC[C@H](C)O1 AK109427 [0,1,0,1,0,0|1,0,0]=3 337 B7R1.2 O[C@@H]1CNC(=O)C1 AK-36094 [0,1,0,1,0,0|1,1,0]=4 338 B7R1.3 C1C(=O)CCNC1 AK-46400 [0,1,0,1,0,0|2,0,0]=4 339 B7R1.3 O=C1CCCCO1 AK101117 [0,1,0,1,0,0|1,0,0]=3 340 B7R1.3 O=C1CCCOC1 AK-32516 [0,1,0,1,0,0|1,0,0]=3 341 B7R1.3 O=C1CCOCC1 AK-25731 [0,1,0,1,0,0|1,1,0]=4 342 B7R1.3 O=C1CCSCC1 AK-25499 [0,1,0,1,0,0|1,0,0]=3 343 B7R1.3 O=C1CNCCC1 AK-38925 [0,1,0,1,0,0|2,0,0]=4 344 B7R1.3 O=C1CNCCC1 AK-64363 [0,1,0,1,0,0|2,0,0]=4 345 B7R1.3 O=C1COCC=C1 AK120133 [0,1,0,1,0,0|2,0,0]=4 346 B7R1.3 O=C1COCCN1 AK-37649 [0,1,0,1,0,0|1,1,0]=4 347 B7R1.3 O=C1CSCCC1 AK112945 [0,1,0,1,0,0|1,0,0]=3 348 B7R1.3 O=C1NCCC=C1 AK110027 [0,1,0,1,0,0|2,0,0]=4 349 B7R1.3 O=C1NCCCN1 AK-40132 [0,1,0,1,0,0|2,0,0]=4 350 B7R1.3 O=C1NCCNC1 AK-26132 [0,1,0,1,0,0|2,0,0]=4 351 B7R1.3 O=C1NCCSC1 AK-94004 [0,1,0,1,0,0|1,0,0]=3 352 B7R1.3 O=C1OCCOC1 AK117129 [0,1,0,1,0,0|1,0,0]=3 353 B7R1.3 O=S1OCCCO1 AK307879 [0,1,0,1,0,0|2,0,0]=4 354 B7R1.4 CC1CSCC1=O AK104742 [0,1,0,1,0,0|1,0,0]=3 355 B7R1.4 NC1CONC1=O AK-87856 [0,1,0,1,0,0|1,1,0]=4 356 B7R1.4 NN1CCCC1=O AK-78653 [0,1,0,1,0,0|2,0,0]=4 357 B7R1.4 N[C@@H]1CCOC1=O AK-44454 [0,1,0,1,0,0|1,0,0]=3 358 B7R1.4 N[C@H]1CCOC1=O AK-41531 [0,1,0,1,0,0|1,0,0]=3 359 B7R1.4 O=C1C(CCO1)Br AK-35370 [0,1,0,1,0,0|1,0,0]=3 360 B7R1.4 O=C1C(N)CCS1 AK117085 [0,1,0,1,0,0|1,0,1]=4 361 B7R1.4 O=C1C(O)=CCC1 AK-43709 [0,1,0,1,0,0|1,0,0]=3 362 B7R1.4 O=C1NCC[C@@H]1O AK-39196 [0,1,0,1,0,0|1,0,1]=4 363 B7R1.4 O=C1NCC[C@H]1N AK-43088 [0,1,0,1,0,0|2,0,0]=4 364 B7R1.4 O=C1NCC[C@H]1O AK-39107 [0,1,0,1,0,0|1,0,1]=4 365 B7R1.4 O=C1NOC[C@H]1N AK-26256 [0,1,0,1,0,0|1,1,0]=4 366 B7R1.4 O=C1OCCC1N AK543042 [0,1,0,1,0,0|1,0,0]=3 367 B7R1.4 O=C1OCC[C@@H]1O AK-86194 [0,1,0,1,0,0|1,0,0]=3 368 B7R1.4 OC1CCNC1=O AK-39164 [0,1,0,1,0,0|1,0,1]=4 369 B7R1.10 N#CC1CC(C1)=O AK-33992 [0,1,0,1,0,0|2,0,0]=4 370 B7R1.10 O=C1CC(CBr)C1 AK135042 [0,1,0,1,0,0|2,0,0]=4 371 B7R1.22 N=C(C1CC1)NO AK-49844 [0,1,0,1,0,0|2,0,0]=4 372 B7R1.12 O=C(C1C(F)C1)O AK-73995 [0,1,0,1,0,0|1,0,0]=3 373 B7R1.12 O=C([C@H]1[C@@H](F)C1)O AK161119 [0,1,0,1,0,0|1,0,0]=3 374 B7R1.12 O=C([C@H]1[C@H](F)C1)O AK161248 [0,1,0,1,0,0|1,0,0]=3 375 B7R1.18 C(=O)(C1OCC1)O AK-38212 [0,1,0,1,0,0|0,1,0]=3 376 B7R1.18 N1CC[C@@H]1C(=O)O AK-23961 [0,1,0,1,0,0|1,0,0]=3 377 B7R1.18 O=C(C1CCC1)N AK117552 [0,1,0,1,0,0|2,0,0]=4 378 B7R1.18 O=C(C1CNC1)O AK-21934 [0,1,0,1,0,0|1,0,0]=3 379 B7R1.18 O=C([C@@H]1NCC1)O AK118698 [0,1,0,1,0,0|1,0,0]=3 380 B7R1.18 OC(=O)C1CCN1 AK-27256 [0,1,0,1,0,0|1,0,0]=3 381 B7R1.19 O=C(C1(C)CC1)N AK-86702 [0,1,0,1,0,0|2,0,0]=4 382 B7R1.19 O=C(C1(CC1)N)O AK-26748 [0,1,0,1,0,0|1,0,0]=3 383 B7R1.19 OC(=O)C1(Br)CC1 AK-81458 [0,1,0,1,0,0|1,0,0]=3 384 B7R1.14 O=S1(OCCC1)=O AK-54023 [0,1,0,1,0,0|2,0,0]=4