0 B5R0.1 C#CCC(O)=O AK106962 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.1 C(C#N)C(N)=O AK-73131 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.1 C(C(=O)O)NC AK-47434 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.1 CC#CC(O)=O AK-49957 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.1 CC(N)CCO AK-81869 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.1 CCCB(O)O AK-47948 [0,0,0,0,0,0|3,0,1]=4 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|2,0,1]=3 9 B5R0.1 C[C@@H](N)CCO AK-41725 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.1 C[C@@H](N)COC AK-72611 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.1 C[C@@H](O)CCO AK-86774 [0,0,0,0,0,0|2,0,2]=4 12 B5R0.1 C[C@H](N)CCC AK171191 [0,0,0,0,0,0|2,0,1]=3 13 B5R0.1 C[C@H](N)CCO AK-41726 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.1 N=C(N)COC AK-86295 [0,0,0,0,0,0|4,0,0]=4 15 B5R0.1 NCCC(N)=O AK-26218 [0,0,0,0,0,0|3,0,0]=3 16 B5R0.1 NCCC(O)=O AK-41261 [0,0,0,0,0,0|3,0,0]=3 17 B5R0.1 NOCC(C)=C AK550273 [0,0,0,0,0,0|4,0,0]=4 18 B5R0.1 O=C(N)CSC AK-34209 [0,0,0,0,0,0|3,0,0]=3 19 B5R0.1 O=P(CCN)O AK477259 [0,0,0,0,0,0|4,0,0]=4 20 B5R0.1 [O+](=C(N)N)CC AK-50388 [0,0,0,0,0,0|2,1,0]=3 21 B4R0.1 C(N)C(=O)C AK-42698 [1,0,0,0,0,0|1,0,0]=2 22 B4R0.1 C=CC([O-])=O AK160082 [1,0,0,0,0,0|1,0,2]=4 23 B4R0.1 CC(NN)=N AK114707 [1,0,0,0,0,0|3,0,0]=4 24 B4R0.1 CCB(O)O AK-25979 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.1 CCC(N)=N AK-48186 [1,0,0,0,0,0|2,0,0]=3 26 B4R0.1 C[C@@H](N)CO AK-46726 [1,0,0,0,0,0|2,0,1]=4 27 B4R0.1 C[C@@H](O)CCl AK-73033 [1,0,0,0,0,0|1,0,2]=4 28 B4R0.1 C[C@@H](O)CN AK-76466 [1,0,0,0,0,0|1,0,2]=4 29 B4R0.1 C[C@@H](O)CO AK158454 [1,0,0,0,0,0|1,0,2]=4 30 B4R0.1 C[C@H](N)CN AK-51561 [1,0,0,0,0,0|2,0,1]=4 31 B4R0.1 C[C@H](O)CN AK-72977 [1,0,0,0,0,0|1,0,2]=4 32 B4R0.1 C[C@H](O)CO AK111153 [1,0,0,0,0,0|1,0,2]=4 33 B4R0.1 C\C(N)=N\O AK-91616 [1,0,0,0,0,0|3,0,0]=4 34 B4R0.1 N=C(N)CCl AK113548 [1,0,0,0,0,0|3,0,0]=4 35 B4R0.1 N=C(N)CO AK-40243 [1,0,0,0,0,0|3,0,0]=4 36 B4R0.1 N=C(N)OC AK-48234 [1,0,0,0,0,0|2,1,0]=4 37 B4R0.1 N=C(N)SC AK-44125 [1,0,0,0,0,0|2,0,0]=3 38 B4R0.1 NC(=O)CI AK110349 [1,0,0,0,0,0|2,0,0]=3 39 B4R0.1 NC(C)CO AK-46466 [1,0,0,0,0,0|2,0,1]=4 40 B4R0.1 NC(NC)=N AK-73103 [1,0,0,0,0,0|3,0,0]=4 41 B4R0.1 NC(OC)=N AK116935 [1,0,0,0,0,0|2,1,0]=4 42 B4R0.1 NCC(N)=O AK-41459 [1,0,0,0,0,0|2,0,0]=3 43 B4R0.1 O=C(N)CBr AK-50036 [1,0,0,0,0,0|2,0,0]=3 44 B4R0.1 O=C(N)NO AK128930 [1,0,0,0,0,0|3,0,0]=4 45 B4R0.1 O=C(O)CN AK-77854 [1,0,0,0,0,0|2,0,0]=3 46 B4R0.1 O=C([O-])CN AK114167 [1,0,0,0,0,0|2,0,0]=3 47 B4R0.2 BrCCNC AK153488 [1,0,0,0,0,0|3,0,0]=4 48 B4R0.2 C=CCCN AK165308 [1,0,0,0,0,0|2,0,1]=4 49 B4R0.2 ClCCNC AK123132 [1,0,0,0,0,0|3,0,0]=4 50 B4R0.2 NNCCC AK-76893 [1,0,0,0,0,0|3,0,0]=4 51 B6R0.1 C#CCC(OC)=O AK-93397 [0,1,0,0,0,0|1,0,2]=4 52 B6R0.1 C#C\C(C)=C/CO AK116959 [0,1,0,0,0,0|3,0,0]=4 53 B6R0.1 C(C(NC)=O)C#N AK-35938 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.1 CCCC(NN)=O AK-95909 [0,1,0,0,0,0|2,0,0]=3 55 B6R0.1 CCC[C@H](N)CO AK-81386 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.1 O=C(NCC)CN AK-65785 [0,1,0,0,0,0|1,0,0]=2 57 B6R0.1 O=C(NN)COC AK110451 [0,1,0,0,0,0|3,0,0]=4 58 B6R0.1 O=C(OC)C#CBr AK122774 [0,1,0,0,0,0|2,0,1]=4 59 B6R0.1 O=C(OC)CCBr AK-91613 [0,1,0,0,0,0|2,0,0]=3 60 B6R0.1 O=C(OC)CCN AK-46776 [0,1,0,0,0,0|2,0,0]=3 61 B6R0.1 O=C(OC)CCO AK-83355 [0,1,0,0,0,0|2,0,0]=3 62 B6R0.1 O=C(OC)CNC AK-58375 [0,1,0,0,0,0|2,0,0]=3 63 B6R0.1 O=C(OC)OCC AK397345 [0,1,0,0,0,0|0,1,0]=2 64 B6R0.1 O=C(OC)\C=C\I AK-49986 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.1 O=C(OCC)CO AK-98662 [0,1,0,0,0,0|0,1,0]=2 66 B6R0.2 C(C(=O)O)N(C)C AK-41194 [0,1,0,0,0,0|3,0,0]=4 67 B6R0.2 CC(=O)NC(N)=N AK-47569 [0,1,0,0,0,0|2,0,1]=4 68 B6R0.2 CC(C)NC(C)C AK101661 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.2 CC(NC(C)C)=O AK-86542 [0,1,0,0,0,0|1,0,0]=2 70 B6R0.2 CC(\C=C(N)\C)=O AK-39642 [0,1,0,0,0,0|1,0,1]=3 71 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [0,1,0,0,0,0|2,0,0]=3 72 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [0,1,0,0,0,0|2,0,0]=3 73 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [0,1,0,0,0,0|2,0,0]=3 74 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [0,1,0,0,0,0|2,0,0]=3 75 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [0,1,0,0,0,0|2,0,0]=3 76 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [0,1,0,0,0,0|2,0,0]=3 77 B6R0.2 C\C(C)=C\C(O)=O AK-65194 [0,1,0,0,0,0|2,0,1]=4 78 B6R0.2 NC(C)CC(C)C AK205814 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.2 O=C([O-])C[S+](C)C AK543883 [0,1,0,0,0,0|3,0,0]=4 80 B6R0.3 C(=O)([C@H](N)CS)O AK-51501 [0,1,0,0,0,0|3,0,0]=4 81 B6R0.3 C(C(C(O)=O)N)O AK-46543 [0,1,0,0,0,0|3,0,0]=4 82 B6R0.3 C(C(N)C(O)=O)C AK-46591 [0,1,0,0,0,0|2,0,0]=3 83 B6R0.3 C(S)C(N)C(O)=O AK-73021 [0,1,0,0,0,0|3,0,0]=4 84 B6R0.3 CC(N(CC)C)=O AK149250 [0,1,0,0,0,0|1,0,0]=2 85 B6R0.3 CCC(=O)C(O)=O AK-48379 [0,1,0,0,0,0|2,0,0]=3 86 B6R0.3 CCC(N(C)C)=O AK105976 [0,1,0,0,0,0|3,0,0]=4 87 B6R0.3 CC[C@@H](C)C(O)=O AK-77439 [0,1,0,0,0,0|2,0,0]=3 88 B6R0.3 CC[C@@H](N)C(O)=O AK-41592 [0,1,0,0,0,0|2,0,0]=3 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|2,0,0]=3 91 B6R0.3 CC[C@H](O)C(O)=O AK-34732 [0,1,0,0,0,0|2,0,0]=3 92 B6R0.3 COC(C)C(O)=O AK-49797 [0,1,0,0,0,0|3,0,0]=4 93 B6R0.3 C[C@@H](NC)C(O)=O AK-81255 [0,1,0,0,0,0|3,0,0]=4 94 B6R0.3 C[C@H](NC)C(O)=O AK134597 [0,1,0,0,0,0|3,0,0]=4 95 B6R0.3 C[C@H](OC)C(O)=O AK167072 [0,1,0,0,0,0|3,0,0]=4 96 B6R0.3 C\C=C(O)\C(O)=O AK149482 [0,1,0,0,0,0|2,0,1]=4 97 B6R0.3 NC(CO)C(O)=O AK-41368 [0,1,0,0,0,0|3,0,0]=4 98 B6R0.3 N[C@@H](CO)C(N)=O AK-81285 [0,1,0,0,0,0|3,0,0]=4 99 B6R0.3 N[C@@H](CS)C(O)=O AK-48312 [0,1,0,0,0,0|3,0,0]=4 100 B6R0.3 N[C@@H](CS)C(O)=O AK-49861 [0,1,0,0,0,0|3,0,0]=4 101 B6R0.3 N[C@H](CN)C(O)=O AK-31407 [0,1,0,0,0,0|3,0,0]=4 102 B6R0.3 O=C(O)C(C)CBr AK116257 [0,1,0,0,0,0|3,0,0]=4 103 B6R0.3 O=C(O)C(N)CN AK-44800 [0,1,0,0,0,0|3,0,0]=4 104 B6R0.3 O=C(O)C(O)CO AK114312 [0,1,0,0,0,0|3,0,0]=4 105 B6R0.3 O=C(O)[C@@H](N)CN AK-25439 [0,1,0,0,0,0|3,0,0]=4 106 B6R0.3 O=C(O)[C@@H](N)CO AK-73019 [0,1,0,0,0,0|3,0,0]=4 107 B6R0.3 O=C(O)[C@@H](N)CS AK-61915 [0,1,0,0,0,0|3,0,0]=4 108 B6R0.3 O=C(O)[C@@H](O)CN AK-75855 [0,1,0,0,0,0|3,0,0]=4 109 B6R0.3 O=C(O)[C@H](N)CCl AK-90315 [0,1,0,0,0,0|3,0,0]=4 110 B6R0.3 O=C(O)[C@H](N)CCl AK122809 [0,1,0,0,0,0|3,0,0]=4 111 B6R0.3 O=C(O)[C@H](N)CS AK175126 [0,1,0,0,0,0|3,0,0]=4 112 B6R0.3 O=C([O-])C(OC)=O AK670985 [0,1,0,0,0,0|3,0,0]=4 113 B6R0.4 CC(C)NCCCl AK110294 [0,1,0,0,0,0|2,0,1]=4 114 B6R0.4 CC(C)OCCBr AK110255 [0,1,0,0,0,0|1,1,1]=4 115 B6R0.4 CC(CCCCl)=O AK-48368 [0,1,0,0,0,0|1,0,0]=2 116 B6R0.4 CC(OCCBr)=O AK165045 [0,1,0,0,0,0|0,1,0]=2 117 B6R0.4 CCCCC([O-])=O AK163205 [0,1,0,0,0,0|2,0,0]=3 118 B6R0.4 CN(C)CCCBr AK-35747 [0,1,0,0,0,0|3,0,0]=4 119 B6R0.4 CN(C)CCCCl AK-25287 [0,1,0,0,0,0|3,0,0]=4 120 B6R0.4 CN(C)CCCCl AK113440 [0,1,0,0,0,0|3,0,0]=4 121 B6R0.4 CN(CCNC)C AK-64867 [0,1,0,0,0,0|3,0,0]=4 122 B6R0.4 NC(OCCC)=O AK116320 [0,1,0,0,0,0|1,1,0]=3 123 B6R0.4 O=C(N)NCCO AK121931 [0,1,0,0,0,0|2,0,0]=3 124 B6R0.4 O=C(O)CCC#N AK-47909 [0,1,0,0,0,0|2,0,1]=4 125 B6R0.4 O=C(O)CCCCl AK113749 [0,1,0,0,0,0|2,0,0]=3 126 B6R0.4 O=C(O)CCCN AK-43987 [0,1,0,0,0,0|2,0,0]=3 127 B6R0.4 O=C(O)CCNC AK155866 [0,1,0,0,0,0|2,0,0]=3 128 B6R0.4 O=C(O)CCOC AK-88477 [0,1,0,0,0,0|2,0,0]=3 129 B6R0.4 OC(=O)CCC#C AK-32594 [0,1,0,0,0,0|2,0,1]=4 130 B6R0.4 OCNCC(=O)[O-] AK-79027 [0,1,0,0,0,0|3,0,0]=4 131 B6R0.5 CCCS(=O)(N)=O AK113525 [0,1,0,0,0,0|3,0,0]=4 132 B6R0.5 CS(=O)(OCC)=O AK544582 [0,1,0,0,0,0|1,1,0]=3 133 B6R0.5 NCC[S](=O)(=O)C AK-39784 [0,1,0,0,0,0|3,0,0]=4 134 B6R1.2 C1=CSC(=N1)C AK-25844 [0,0,0,1,0,0|1,0,2]=4 135 B6R1.2 CC1=CN=CS1 AK-40769 [0,0,0,1,0,0|2,0,1]=4 136 B6R1.2 C[C@@H]1CCCN1 AK-28779 [0,0,0,1,0,0|2,0,1]=4 137 B6R1.2 N1[C@@H](C)CCC1 AK-30035 [0,0,0,1,0,0|2,0,1]=4 138 B6R1.2 NC1=NCCC1 AK-81762 [0,0,0,1,0,0|2,0,0]=3 139 B6R1.2 O=C1CC=NN1 AK-90809 [0,0,0,1,0,0|2,0,1]=4 140 B6R1.2 O=C1CCNC1 AK-46584 [0,0,0,1,0,0|2,0,0]=3 141 B6R1.2 O=C1CCOC1 AK-27035 [0,0,0,1,0,0|2,0,0]=3 142 B6R1.2 O=C1CSCC1 AK-40135 [0,0,0,1,0,0|2,0,0]=3 143 B6R1.2 O=C1NNCC1 AK-46169 [0,0,0,1,0,0|2,0,0]=3 144 B6R1.2 O=C1NOCC1 AK122832 [0,0,0,1,0,0|2,0,0]=3 145 B6R1.2 O=C1OCC=C1 AK163254 [0,0,0,1,0,0|0,1,2]=4 146 B6R1.2 O=C1OCCN1 AK-94050 [0,0,0,1,0,0|1,1,0]=3 147 B6R1.2 O=C1OCCO1 AK101077 [0,0,0,1,0,0|1,1,0]=3 148 B6R1.2 O=C1SCCN1 AK-89361 [0,0,0,1,0,0|1,0,0]=2 149 B6R1.5 NC1CC(=O)C1 AK-41683 [0,0,0,1,0,0|2,0,0]=3 150 B6R1.5 NC1CC(C)C1 AK131965 [0,0,0,1,0,0|2,0,1]=4 151 B6R1.10 NC1(C)CCC1 AK117597 [0,0,0,1,0,0|2,0,1]=4 152 B6R1.11 CC(N)C1CC1 AK-59911 [0,0,0,1,0,0|2,0,1]=4 153 B6R1.11 C[C@H](N)C1CC1 AK166914 [0,0,0,1,0,0|2,0,1]=4 154 B6R1.11 N=C(C1CC1)N AK-61863 [0,0,0,1,0,0|3,0,0]=4 155 B3R0.1 CCNC AK325076 [2,0,0,0,0,0|1,0,0]=3 156 B3R0.1 CONC AK-41541 [2,0,0,0,0,0|1,1,0]=4 157 B3R0.1 NOCC AK-45000 [2,0,0,0,0,0|1,1,0]=4 158 B3R0.1 ONCC AK162979 [2,0,0,0,0,0|1,0,1]=4 159 B3R0.2 CC(N)=O AK-97258 [2,0,0,0,0,0|1,0,0]=3 160 B3R0.2 CC(O)=O AK-76644 [2,0,0,0,0,0|0,1,0]=3 161 B3R0.2 CC(O)=O AK111414 [2,0,0,0,0,0|0,1,0]=3 162 B3R0.2 CC([O-])=O AK-98692 [2,0,0,0,0,0|0,1,0]=3 163 B3R0.2 [O-]C([O-])=O AK106969 [2,0,0,0,0,0|1,1,0]=4 164 B5R0.3 BrCC(=C)CBr AK101659 [1,1,0,0,0,0|2,0,0]=4 165 B5R0.3 C(C(CO)=C)O AK-73078 [1,1,0,0,0,0|2,0,0]=4 166 B5R0.3 C=CC(NC)=O AK115593 [1,1,0,0,0,0|0,0,2]=4 167 B5R0.3 CCC(CN)=O AK-38468 [1,1,0,0,0,0|0,0,0]=2 168 B5R0.3 CCC(CO)=O AK149491 [1,1,0,0,0,0|0,0,0]=2 169 B5R0.3 CCC(N)CO AK-57405 [1,1,0,0,0,0|1,0,1]=4 170 B5R0.3 CC[C@@H](O)CO AK110229 [1,1,0,0,0,0|0,0,2]=4 171 B5R0.3 CC[C@H](N)CO AK-86460 [1,1,0,0,0,0|1,0,1]=4 172 B5R0.3 CC[C@H](O)CO AK110230 [1,1,0,0,0,0|0,0,2]=4 173 B5R0.3 CNC(=O)CCl AK-82796 [1,1,0,0,0,0|1,0,0]=3 174 B5R0.3 NCC(OC)=O AK-43994 [1,1,0,0,0,0|0,1,0]=3 175 B5R0.3 NNC(=O)CO AK-89508 [1,1,0,0,0,0|2,0,0]=4 176 B5R0.3 NNC(OC)=O AK109362 [1,1,0,0,0,0|1,1,0]=4 177 B5R0.3 O=C(CO)CO AK-46682 [1,1,0,0,0,0|1,0,0]=3 178 B5R0.3 O=C(OC)CO AK-98661 [1,1,0,0,0,0|0,1,0]=3 179 B5R0.4 C([S](=O)(=O)N)C AK-46734 [1,1,0,0,0,0|2,0,0]=4 180 B5R0.4 CS(=O)(OC)=O AK114353 [1,1,0,0,0,0|1,1,0]=4 181 B5R0.4 C[S](=O)(=O)NC AK-44250 [1,1,0,0,0,0|2,0,0]=4 182 B5R0.5 CC(C)C(N)=O AK-80490 [1,1,0,0,0,0|1,0,0]=3 183 B5R0.5 CC(O)C([O-])=O AK114515 [1,1,0,0,0,0|1,0,0]=3 184 B5R0.5 C[C@@H](N)C(N)=O AK-34818 [1,1,0,0,0,0|1,0,0]=3 185 B5R0.5 C[C@@H](N)C(O)=O AK-47635 [1,1,0,0,0,0|1,0,0]=3 186 B5R0.5 C[C@H](N)C(N)=O AK-46287 [1,1,0,0,0,0|1,0,0]=3 187 B5R0.5 C[C@H](O)C([O-])=O AK121770 [1,1,0,0,0,0|1,0,0]=3 188 B5R0.5 N[C@@H](C(=O)N)C AK-26287 [1,1,0,0,0,0|1,0,0]=3 189 B5R0.5 N[C@@H](C)C(O)=O AK-49082 [1,1,0,0,0,0|1,0,0]=3 190 B5R0.5 N[C@@H](C)C(O)=O AK650445 [1,1,0,0,0,0|1,0,0]=3 191 B5R0.5 O=C([O-])C(Cl)Cl AK161750 [1,1,0,0,0,0|2,0,0]=4 192 B5R0.2 C=CCCCO AK325629 [1,1,0,0,0,0|1,0,1]=4 193 B5R0.2 CNOCCN AK155896 [1,1,0,0,0,0|1,1,0]=4 194 B5R0.2 OCCCNC AK112615 [1,1,0,0,0,0|2,0,0]=4 195 B7R0.2 CCC(N)CC(O)=O AK-45971 [0,2,0,0,0,0|2,0,0]=4 196 B7R0.2 CC[C@@H](N)CC(O)=O AK131267 [0,2,0,0,0,0|2,0,0]=4 197 B7R0.2 CC[C@H](N)CC(O)=O AK548217 [0,2,0,0,0,0|2,0,0]=4 198 B7R0.2 CN(C)C=C(C)C=O AK-79155 [0,2,0,0,0,0|2,0,0]=4 199 B7R0.2 C[C@@H](N)CC(OC)=O AK175410 [0,2,0,0,0,0|1,0,0]=3 200 B7R0.2 C[C@@H](O)CC(OC)=O AK-54453 [0,2,0,0,0,0|1,0,0]=3 201 B7R0.2 C[C@H](O)CC(OC)=O AK-48318 [0,2,0,0,0,0|1,0,0]=3 202 B7R0.2 N[C@@H](CO)CC(O)=O AK-23884 [0,2,0,0,0,0|2,0,0]=4 203 B7R0.2 O=C(O)C[C@H](N)CO AK-72526 [0,2,0,0,0,0|2,0,0]=4 204 B7R0.2 OCC(OC(C)C)=O AK-48397 [0,2,0,0,0,0|0,1,0]=3 205 B7R0.3 C=CC(NCCN)=O AK142923 [0,2,0,0,0,0|1,0,1]=4 206 B7R0.3 CCCCC(NN)=O AK114657 [0,2,0,0,0,0|2,0,0]=4 207 B7R0.3 O=C(OC)CCCBr AK-94853 [0,2,0,0,0,0|1,0,0]=3 208 B7R0.3 O=C(OC)CCNC AK-85857 [0,2,0,0,0,0|1,0,0]=3 209 B7R0.5 CC(C)C(OCCl)=O AK163215 [0,2,0,0,0,0|1,1,0]=4 210 B7R0.5 CCC[C@H](N)C(O)=O AK-44188 [0,2,0,0,0,0|2,0,0]=4 211 B7R0.5 CCC[C@H](O)C(O)=O AK129361 [0,2,0,0,0,0|2,0,0]=4 212 B7R0.5 CCOC(=O)C(C)N AK-46063 [0,2,0,0,0,0|0,1,0]=3 213 B7R0.5 CCOC(=O)C(N)=O AK-45440 [0,2,0,0,0,0|0,1,1]=4 214 B7R0.5 CCOC([C@@H](C)O)=O AK-46630 [0,2,0,0,0,0|0,1,0]=3 215 B7R0.5 COCC(N)C(O)=O AK-87739 [0,2,0,0,0,0|2,0,0]=4 216 B7R0.5 C[C@H](N)C(OCC)=O AK-49256 [0,2,0,0,0,0|0,1,0]=3 217 B7R0.5 NC(CCO)C(O)=O AK-41514 [0,2,0,0,0,0|2,0,0]=4 218 B7R0.5 N[C@H](C(=O)O)COC AK-51321 [0,2,0,0,0,0|2,0,0]=4 219 B7R0.5 N[C@H](C)C(OCC)=O AK-49997 [0,2,0,0,0,0|0,1,0]=3 220 B7R0.5 O=C(O)C(N)CCN AK-44002 [0,2,0,0,0,0|2,0,0]=4 221 B7R0.5 O=C(O)C(O)CCN AK-75839 [0,2,0,0,0,0|2,0,0]=4 222 B7R0.5 O=C(O)[C@@H](N)CCN AK-30471 [0,2,0,0,0,0|2,0,0]=4 223 B7R0.5 O=C(O)[C@@H](N)COC AK111305 [0,2,0,0,0,0|2,0,0]=4 224 B7R0.5 O=C(O)[C@@H](O)CCN AK-25383 [0,2,0,0,0,0|2,0,0]=4 225 B7R0.5 O=C(O)[C@H](N)CCO AK-27028 [0,2,0,0,0,0|2,0,0]=4 226 B7R0.5 O=C(O)[C@H](N)COC AK-26369 [0,2,0,0,0,0|2,0,0]=4 227 B7R0.5 O=C(O)[C@H](N)COC AK-77409 [0,2,0,0,0,0|2,0,0]=4 228 B7R0.5 O=C(OCC)C(N)=S AK-45462 [0,2,0,0,0,0|0,1,1]=4 229 B7R0.5 [C@@H](C(=O)O)(CCO)N AK-23908 [0,2,0,0,0,0|2,0,0]=4 230 B7R0.5 [C@H](C(=O)O)(CCC)N AK-41024 [0,2,0,0,0,0|2,0,0]=4 231 B7R0.5 [C@H](N)(CSC)C(O)=O AK-44172 [0,2,0,0,0,0|2,0,0]=4 232 B7R0.7 C(C)OC(CCI)=O AK-46570 [0,2,0,0,0,0|0,1,0]=3 233 B7R0.7 CC#CC(OCC)=O AK-44989 [0,2,0,0,0,0|0,1,0]=3 234 B7R0.7 CCOC(=O)CCBr AK-76993 [0,2,0,0,0,0|0,1,0]=3 235 B7R0.7 CCOC(=O)CCO AK-41251 [0,2,0,0,0,0|0,1,0]=3 236 B7R0.7 C\C(OCC)=N/C#N AK162386 [0,2,0,0,0,0|1,1,0]=4 237 B7R0.7 O=C(COC)COC AK116819 [0,2,0,0,0,0|2,0,0]=4 238 B7R0.7 O=C(NCC)NCC AK116700 [0,2,0,0,0,0|1,0,0]=3 239 B7R0.7 O=C(OCC)C#CBr AK127753 [0,2,0,0,0,0|0,1,1]=4 240 B7R0.7 O=C(OCC)CCN AK-49791 [0,2,0,0,0,0|0,1,0]=3 241 B7R0.7 O=C(OCC)CNC AK-44190 [0,2,0,0,0,0|0,1,0]=3 242 B7R0.7 O=C(OCC)CNN AK-50556 [0,2,0,0,0,0|0,1,0]=3 243 B7R0.7 O=C(OCC)OCCl AK128867 [0,2,0,0,0,0|0,1,0]=3 244 B7R0.7 O=C(OCC)\C=C\I AK117013 [0,2,0,0,0,0|0,1,1]=4 245 B7R0.10 CCC(N(OC)C)=O AK130253 [0,2,0,0,0,0|2,0,0]=4 246 B7R0.10 CCC(N)C(OC)=O AK115477 [0,2,0,0,0,0|1,0,0]=3 247 B7R0.10 CC[C@@H](C(OC)=O)N AK342755 [0,2,0,0,0,0|1,0,0]=3 248 B7R0.10 CC[C@@H](N)C(OC)=O AK115954 [0,2,0,0,0,0|1,0,0]=3 249 B7R0.10 CC[C@H](N)C(OC)=O AK158355 [0,2,0,0,0,0|1,0,0]=3 250 B7R0.10 COC(O)C(=O)OC AK-33946 [0,2,0,0,0,0|2,0,0]=4 251 B7R0.10 CON(C)C(=O)CCl AK-36069 [0,2,0,0,0,0|2,0,0]=4 252 B7R0.10 N[C@H](CO)C(OC)=O AK-44173 [0,2,0,0,0,0|2,0,0]=4 253 B7R0.10 O=C(OC)C(Br)CO AK142725 [0,2,0,0,0,0|2,0,0]=4 254 B7R0.10 O=C(OC)C(N)CO AK-44174 [0,2,0,0,0,0|2,0,0]=4 255 B7R0.10 O=C(OC)[C@@H](C)CBr AK305462 [0,2,0,0,0,0|2,0,0]=4 256 B7R0.10 O=C(OC)[C@@H](C)CO AK-86494 [0,2,0,0,0,0|2,0,0]=4 257 B7R0.10 O=C(OC)[C@@H](N)CO AK-49927 [0,2,0,0,0,0|2,0,0]=4 258 B7R0.10 O=C(OC)[C@H](C)CO AK-86493 [0,2,0,0,0,0|2,0,0]=4 259 B7R0.10 O=C(OC)[C@H](N)CS AK155885 [0,2,0,0,0,0|2,0,0]=4 260 B7R0.10 O=C(OC)[C@H](O)CO AK167363 [0,2,0,0,0,0|2,0,0]=4 261 B7R0.10 O[C@H](C(=O)OC)CO AK-39083 [0,2,0,0,0,0|2,0,0]=4 262 B7R0.10 [C@H](N)(CS)C(OC)=O AK-48929 [0,2,0,0,0,0|2,0,0]=4 263 B7R0.9 CC(C)(N)CC(O)=O AK-40032 [0,2,0,0,0,0|2,0,0]=4 264 B7R0.9 CS(=O)(OC(C)C)=O AK117725 [0,2,0,0,0,0|1,1,0]=4 265 B7R0.9 NC(CC(=O)O)(C)C AK-35892 [0,2,0,0,0,0|2,0,0]=4 266 B7R0.9 NC(OC(C)(C)C)=O AK-40118 [0,2,0,0,0,0|1,1,0]=4 267 B7R0.16 CC(C)C(C(O)=O)=O AK-82417 [0,2,0,0,0,0|2,0,0]=4 268 B7R0.16 CC(C)C(C([O-])=O)=O AK109059 [0,2,0,0,0,0|2,0,0]=4 269 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [0,2,0,0,0,0|2,0,0]=4 270 B7R0.16 CC(C)C(O)C(O)=O AK140040 [0,2,0,0,0,0|2,0,0]=4 271 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [0,2,0,0,0,0|2,0,0]=4 272 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [0,2,0,0,0,0|2,0,0]=4 273 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O AK-44858 [0,2,0,0,0,0|2,0,0]=4 274 B7R0.16 C[C@H](O)[C@@H](N)C(O)=O AK-76468 [0,2,0,0,0,0|2,0,0]=4 275 B7R0.16 N[C@@H]([C@@H](O)C)C(O)=O AK-51518 [0,2,0,0,0,0|2,0,0]=4 276 B7R0.16 N[C@@H]([C@H](O)C)C(N)=O AK-81288 [0,2,0,0,0,0|2,0,0]=4 277 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O AK-46647 [0,2,0,0,0,0|2,0,0]=4 278 B7R0.16 N[C@H](C(C)C)C(N)=O AK-49356 [0,2,0,0,0,0|2,0,0]=4 279 B7R0.16 N[C@H]([C@H](O)C)C(O)=O AK-47520 [0,2,0,0,0,0|2,0,0]=4 280 B7R0.16 [C@H](N)(C(C)C)C(N)=O AK-81293 [0,2,0,0,0,0|2,0,0]=4 281 B7R0.13 CCC(C)(C)C(O)=O AK-54450 [0,2,0,0,0,0|2,0,0]=4 282 B7R0.13 N[C@@](C(O)=O)(CC)C AK-81295 [0,2,0,0,0,0|2,0,0]=4 283 B7R0.13 N[C@](C(O)=O)(CC)C AK-81168 [0,2,0,0,0,0|2,0,0]=4 284 B7R0.15 CC(N(CC)CC)=O AK105973 [0,2,0,0,0,0|1,0,0]=3 285 B7R0.15 CCC(CC)C([O-])=O AK161891 [0,2,0,0,0,0|2,0,0]=4 286 B7R0.4 C#CCCCC(O)=O AK112298 [0,2,0,0,0,0|2,0,0]=4 287 B7R0.4 C(CCC#N)C(O)=O AK-40359 [0,2,0,0,0,0|2,0,0]=4 288 B7R0.4 CC(OCCCCl)=O AK167628 [0,2,0,0,0,0|0,1,0]=3 289 B7R0.4 COCCCC(O)=O AK-76729 [0,2,0,0,0,0|2,0,0]=4 290 B7R0.4 NC(OCCCC)=O AK116656 [0,2,0,0,0,0|1,1,0]=4 291 B7R0.4 O=C(N)COCCCl AK113880 [0,2,0,0,0,0|1,1,0]=4 292 B7R0.4 O=C(O)CCCCBr AK113954 [0,2,0,0,0,0|2,0,0]=4 293 B7R0.4 O=C(O)CCCCCl AK139351 [0,2,0,0,0,0|2,0,0]=4 294 B7R0.4 O=C(O)CCCCO AK198817 [0,2,0,0,0,0|2,0,0]=4 295 B7R0.4 O=C(O)\C=C\OCC AK-46090 [0,2,0,0,0,0|1,1,0]=4 296 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [0,2,0,0,0,0|1,0,1]=4 297 B7R0.6 CC(=O)NCC(O)=O AK-49883 [0,2,0,0,0,0|1,0,1]=4 298 B7R0.6 CC(NNC(C)C)=O AK118752 [0,2,0,0,0,0|1,0,0]=3 299 B7R0.6 C[S+](CCC(O)=O)C AK114711 [0,2,0,0,0,0|2,0,0]=4 300 B7R0.6 O=C(O)CCN(C)C AK-33348 [0,2,0,0,0,0|2,0,0]=4 301 B7R0.8 CS(=O)(=O)CCCO AK-69410 [0,2,0,0,0,0|2,0,0]=4 302 B5R1.2 O1CC(C1)=O AK-32211 [1,0,0,1,0,0|1,0,0]=3 303 B5R1.2 O=C1CNC1 AK-59488 [1,0,0,1,0,0|1,0,0]=3 304 B5R1.2 O=C1CSC1 AK-41121 [1,0,0,1,0,0|1,0,0]=3 305 B5R1.2 O=C1NCC1 AK-36897 [1,0,0,1,0,0|1,0,0]=3 306 B5R1.5 NC1(C)CC1 AK-51148 [1,0,0,1,0,0|1,0,1]=4 307 B5R1.1 N1CC=CC1 AK-35945 [1,0,0,1,0,0|2,0,0]=4 308 B5R1.1 S1CNCC1 AK340267 [1,0,0,1,0,0|1,0,1]=4 309 B7R1.1 COC1=NCCC1 AK-49858 [0,1,0,1,0,0|1,0,1]=4 310 B7R1.1 CSC1=NCCS1 AK-33966 [0,1,0,1,0,0|1,0,0]=3 311 B7R1.1 ClCC1=NCCN1 AK-48901 [0,1,0,1,0,0|2,0,0]=4 312 B7R1.2 C1=C(C)SC(=N1)C AK-46393 [0,1,0,1,0,0|1,0,1]=4 313 B7R1.2 C1=C(N=C(C)S1)C AK-35570 [0,1,0,1,0,0|1,0,1]=4 314 B7R1.2 FC1COC(=O)O1 AK111108 [0,1,0,1,0,0|1,1,0]=4 315 B7R1.2 N[C@@H]1COC(C1)=O AK-41710 [0,1,0,1,0,0|0,1,0]=3 316 B7R1.2 N[C@H]1COC(C1)=O AK-43928 [0,1,0,1,0,0|0,1,0]=3 317 B7R1.2 O=C1CC(C)=NN1 AK-28727 [0,1,0,1,0,0|1,0,1]=4 318 B7R1.2 O=C1CCC(O1)=O AK139125 [0,1,0,1,0,0|0,1,1]=4 319 B7R1.2 O=C1COC(C)=C1 AK142223 [0,1,0,1,0,0|1,0,1]=4 320 B7R1.2 O=C1NC(CC1)=O AK550047 [0,1,0,1,0,0|1,0,1]=4 321 B7R1.2 O=C1NCC(O)C1 AK-64271 [0,1,0,1,0,0|1,0,0]=3 322 B7R1.2 O=C1NC[C@@H](N)C1 AK159176 [0,1,0,1,0,0|1,0,0]=3 323 B7R1.2 O=C1NC[C@H](O)C1 AK-34216 [0,1,0,1,0,0|1,0,0]=3 324 B7R1.2 O=C1OC(C)=CC1 AK601784 [0,1,0,1,0,0|0,1,1]=4 325 B7R1.2 O=C1OC(C)CC1 AK117314 [0,1,0,1,0,0|0,1,0]=3 326 B7R1.2 O=C1OC[C@@H](C)N1 AK115788 [0,1,0,1,0,0|1,0,0]=3 327 B7R1.2 O=C1OC[C@@H](C)O1 AK109386 [0,1,0,1,0,0|0,1,0]=3 328 B7R1.2 O=C1OC[C@H](C)O1 AK109427 [0,1,0,1,0,0|0,1,0]=3 329 B7R1.2 O=C1SCC(N1)=O AK-46286 [0,1,0,1,0,0|1,0,1]=4 330 B7R1.2 O[C@@H]1CNC(=O)C1 AK-36094 [0,1,0,1,0,0|1,0,0]=3 331 B7R1.3 C1C(=O)CCNC1 AK-46400 [0,1,0,1,0,0|1,0,0]=3 332 B7R1.3 NC1=NCCCN1 AK128358 [0,1,0,1,0,0|2,0,0]=4 333 B7R1.3 O=C1CCCCO1 AK101117 [0,1,0,1,0,0|0,1,0]=3 334 B7R1.3 O=C1CCCOC1 AK-32516 [0,1,0,1,0,0|0,1,0]=3 335 B7R1.3 O=C1CCOCC1 AK-25731 [0,1,0,1,0,0|1,0,0]=3 336 B7R1.3 O=C1CCSCC1 AK-25499 [0,1,0,1,0,0|1,0,0]=3 337 B7R1.3 O=C1CNCCC1 AK-38925 [0,1,0,1,0,0|1,0,0]=3 338 B7R1.3 O=C1CNCCC1 AK-64363 [0,1,0,1,0,0|1,0,0]=3 339 B7R1.3 O=C1COCC=C1 AK120133 [0,1,0,1,0,0|1,0,1]=4 340 B7R1.3 O=C1COCCN1 AK-37649 [0,1,0,1,0,0|1,0,0]=3 341 B7R1.3 O=C1CSCCC1 AK112945 [0,1,0,1,0,0|0,0,0]=2 342 B7R1.3 O=C1NCCC=C1 AK110027 [0,1,0,1,0,0|1,0,1]=4 343 B7R1.3 O=C1NCCCN1 AK-40132 [0,1,0,1,0,0|1,0,0]=3 344 B7R1.3 O=C1NCCNC1 AK-26132 [0,1,0,1,0,0|1,0,0]=3 345 B7R1.3 O=C1NCCSC1 AK-94004 [0,1,0,1,0,0|1,0,0]=3 346 B7R1.3 O=C1OCCOC1 AK117129 [0,1,0,1,0,0|0,1,0]=3 347 B7R1.3 O=S1OCCCO1 AK307879 [0,1,0,1,0,0|1,1,0]=4 348 B7R1.4 CC1CSCC1=O AK104742 [0,1,0,1,0,0|2,0,0]=4 349 B7R1.4 NC1CONC1=O AK-87856 [0,1,0,1,0,0|2,0,0]=4 350 B7R1.4 NN1CCCC1=O AK-78653 [0,1,0,1,0,0|1,0,0]=3 351 B7R1.4 N[C@@H]1CCOC1=O AK-44454 [0,1,0,1,0,0|0,1,0]=3 352 B7R1.4 N[C@H]1CCOC1=O AK-41531 [0,1,0,1,0,0|0,1,0]=3 353 B7R1.4 O=C1C(CCO1)Br AK-35370 [0,1,0,1,0,0|0,1,0]=3 354 B7R1.4 O=C1C(N)CCS1 AK117085 [0,1,0,1,0,0|0,0,0]=2 355 B7R1.4 O=C1C(O)=CCC1 AK-43709 [0,1,0,1,0,0|1,0,1]=4 356 B7R1.4 O=C1NCCN1C AK-78526 [0,1,0,1,0,0|1,0,0]=3 357 B7R1.4 O=C1NCC[C@@H]1O AK-39196 [0,1,0,1,0,0|1,0,0]=3 358 B7R1.4 O=C1NCC[C@H]1N AK-43088 [0,1,0,1,0,0|1,0,0]=3 359 B7R1.4 O=C1NCC[C@H]1O AK-39107 [0,1,0,1,0,0|1,0,0]=3 360 B7R1.4 O=C1NOC[C@H]1N AK-26256 [0,1,0,1,0,0|2,0,0]=4 361 B7R1.4 O=C1OCCC1N AK543042 [0,1,0,1,0,0|0,1,0]=3 362 B7R1.4 O=C1OCC[C@@H]1O AK-86194 [0,1,0,1,0,0|0,1,0]=3 363 B7R1.4 OC1CCNC1=O AK-39164 [0,1,0,1,0,0|1,0,0]=3 364 B7R1.4 S=C1N(C)CCC1 AK308101 [0,1,0,1,0,0|1,1,0]=4 365 B7R1.10 N#CC1CC(C1)=O AK-33992 [0,1,0,1,0,0|1,0,1]=4 366 B7R1.10 O=C1CC(CBr)C1 AK135042 [0,1,0,1,0,0|1,0,0]=3 367 B7R1.12 O=C(C1C(F)C1)O AK-73995 [0,1,0,1,0,0|2,0,0]=4 368 B7R1.12 O=C([C@H]1[C@@H](F)C1)O AK161119 [0,1,0,1,0,0|2,0,0]=4 369 B7R1.12 O=C([C@H]1[C@H](F)C1)O AK161248 [0,1,0,1,0,0|2,0,0]=4 370 B7R1.18 C(=O)(C1OCC1)O AK-38212 [0,1,0,1,0,0|1,1,0]=4 371 B7R1.18 N1CC[C@@H]1C(=O)O AK-23961 [0,1,0,1,0,0|2,0,0]=4 372 B7R1.18 O=C(C1CCC1)N AK117552 [0,1,0,1,0,0|2,0,0]=4 373 B7R1.18 O=C(C1CNC1)O AK-21934 [0,1,0,1,0,0|2,0,0]=4 374 B7R1.18 O=C([C@@H]1NCC1)O AK118698 [0,1,0,1,0,0|2,0,0]=4 375 B7R1.18 OC(=O)C1CCN1 AK-27256 [0,1,0,1,0,0|2,0,0]=4 376 B7R1.19 O=C(C1(C)CC1)N AK-86702 [0,1,0,1,0,0|2,0,0]=4 377 B7R1.19 O=C(C1(CC1)N)O AK-26748 [0,1,0,1,0,0|2,0,0]=4 378 B7R1.19 OC(=O)C1(Br)CC1 AK-81458 [0,1,0,1,0,0|2,0,0]=4 379 B7R1.14 CC1(C)SCCN1 AK-33914 [0,1,0,1,0,0|1,0,1]=4 380 B7R1.14 O=S1(OCCC1)=O AK-54023 [0,1,0,1,0,0|1,1,0]=4