0 B5R0.1 C(C(=O)O)NC AK-47434 [0,0,0,0,0,0|2,1,1]=4 1 B5R0.1 CC(N)CCO AK-81869 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.1 CCCB(O)O AK-47948 [0,0,0,0,0,0|2,1,0]=3 3 B5R0.1 CN(CCBr)C AK-35597 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.1 CNCC(N)=O AK-90265 [0,0,0,0,0,0|2,1,1]=4 5 B5R0.1 C[C@@H](N)CC#N AK203337 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.1 C[C@@H](N)CCC AK608015 [0,0,0,0,0,0|1,0,0]=1 7 B5R0.1 C[C@@H](N)CCO AK-41725 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.1 C[C@@H](N)COC AK-72611 [0,0,0,0,0,0|2,0,0]=2 9 B5R0.1 C[C@@H](O)CCO AK-86774 [0,0,0,0,0,0|1,1,0]=2 10 B5R0.1 C[C@H](N)CC#N AK173140 [0,0,0,0,0,0|2,0,1]=3 11 B5R0.1 C[C@H](N)CCC AK171191 [0,0,0,0,0,0|1,0,0]=1 12 B5R0.1 C[C@H](N)CCO AK-41726 [0,0,0,0,0,0|2,0,0]=2 13 B5R0.1 N=C(N)COC AK-86295 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.1 NCCC(N)=O AK-26218 [0,0,0,0,0,0|2,1,1]=4 15 B5R0.1 NCCC(O)=O AK-41261 [0,0,0,0,0,0|2,1,1]=4 16 B5R0.1 NOCC(C)=C AK550273 [0,0,0,0,0,0|3,0,1]=4 17 B5R0.1 NOCC(C)C AK-83418 [0,0,0,0,0,0|3,0,0]=3 18 B5R0.1 O=C(N)CSC AK-34209 [0,0,0,0,0,0|2,1,1]=4 19 B5R0.1 O=CCN(C)C AK136086 [0,0,0,0,0,0|3,0,1]=4 20 B5R0.1 O=CCN(C)C AK172998 [0,0,0,0,0,0|3,0,1]=4 21 B5R0.1 O=P(CCN)O AK477259 [0,0,0,0,0,0|3,1,0]=4 22 B5R0.1 [O+](=C(N)N)CC AK-50388 [0,0,0,0,0,0|3,0,1]=4 23 B4R0.1 C(N)C(=O)C AK-42698 [1,0,0,0,0,0|1,1,1]=4 24 B4R0.1 CC(C)ON AK-81639 [1,0,0,0,0,0|3,0,0]=4 25 B4R0.1 CC(NN)C AK-46728 [1,0,0,0,0,0|3,0,0]=4 26 B4R0.1 CCB(O)O AK-25979 [1,0,0,0,0,0|2,1,0]=4 27 B4R0.1 CCC(N)=N AK-48186 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 C[C@@H](N)CO AK-46726 [1,0,0,0,0,0|2,0,0]=3 29 B4R0.1 C[C@@H](O)CCl AK-73033 [1,0,0,0,0,0|1,1,0]=3 30 B4R0.1 C[C@@H](O)CN AK-76466 [1,0,0,0,0,0|1,1,0]=3 31 B4R0.1 C[C@@H](O)CO AK158454 [1,0,0,0,0,0|1,1,0]=3 32 B4R0.1 C[C@H](N)C#C AK167739 [1,0,0,0,0,0|1,0,2]=4 33 B4R0.1 C[C@H](N)CN AK-51561 [1,0,0,0,0,0|2,0,0]=3 34 B4R0.1 C[C@H](O)CN AK-72977 [1,0,0,0,0,0|1,1,0]=3 35 B4R0.1 C[C@H](O)CO AK111153 [1,0,0,0,0,0|1,1,0]=3 36 B4R0.1 NC(C)CO AK-46466 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.1 ONC(C)C AK117015 [1,0,0,0,0,0|3,0,0]=4 38 B4R0.2 BrCCNC AK153488 [1,0,0,0,0,0|2,0,0]=3 39 B4R0.2 C#CCCN AK-81795 [1,0,0,0,0,0|1,0,2]=4 40 B4R0.2 C(Br)CCN AK-73071 [1,0,0,0,0,0|2,0,0]=3 41 B4R0.2 C=CCCN AK165308 [1,0,0,0,0,0|1,0,2]=4 42 B4R0.2 ClCCNC AK123132 [1,0,0,0,0,0|2,0,0]=3 43 B4R0.2 ICCCI AK126057 [1,0,0,0,0,0|2,0,0]=3 44 B4R0.2 N#CCNC AK-46627 [1,0,0,0,0,0|2,0,1]=4 45 B4R0.2 NCCCCl AK164441 [1,0,0,0,0,0|2,0,0]=3 46 B4R0.2 NNCCC AK-76893 [1,0,0,0,0,0|2,0,0]=3 47 B4R0.2 NNCCO AK-41264 [1,0,0,0,0,0|2,1,0]=4 48 B4R0.2 NOCCN AK-72573 [1,0,0,0,0,0|3,0,0]=4 49 B4R0.2 OCCCBr AK-77055 [1,0,0,0,0,0|1,1,0]=3 50 B6R0.1 C=CC[C@@H](N)CO AK684514 [0,1,0,0,0,0|1,0,2]=4 51 B6R0.1 CCCC(NN)=O AK-95909 [0,1,0,0,0,0|1,1,1]=4 52 B6R0.1 CCC[C@H](N)CO AK-81386 [0,1,0,0,0,0|1,0,0]=2 53 B6R0.1 N#CC[C@H](O)CCl AK-33074 [0,1,0,0,0,0|1,1,1]=4 54 B6R0.1 O=C(NCC)CN AK-65785 [0,1,0,0,0,0|1,1,1]=4 55 B6R0.1 O=C(OC)CCBr AK-91613 [0,1,0,0,0,0|1,1,1]=4 56 B6R0.1 O=C(OC)CCN AK-46776 [0,1,0,0,0,0|1,1,1]=4 57 B6R0.1 O=C(OC)CCO AK-83355 [0,1,0,0,0,0|1,1,1]=4 58 B6R0.1 O=C(OC)CNC AK-58375 [0,1,0,0,0,0|1,1,1]=4 59 B6R0.1 O=C(OC)OCC AK397345 [0,1,0,0,0,0|1,1,1]=4 60 B6R0.1 O=C(OCC)CO AK-98662 [0,1,0,0,0,0|1,1,1]=4 61 B6R0.1 OCC(O)CNC AK-68394 [0,1,0,0,0,0|1,1,0]=3 62 B6R0.2 CC(C)CB(O)O AK-26354 [0,1,0,0,0,0|2,1,0]=4 63 B6R0.2 CC(C)NC(C)C AK101661 [0,1,0,0,0,0|2,0,0]=3 64 B6R0.2 CC(NC(C)C)=O AK-86542 [0,1,0,0,0,0|1,1,1]=4 65 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [0,1,0,0,0,0|1,1,1]=4 66 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [0,1,0,0,0,0|1,1,1]=4 67 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [0,1,0,0,0,0|1,1,1]=4 68 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [0,1,0,0,0,0|1,1,1]=4 69 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [0,1,0,0,0,0|1,1,1]=4 70 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [0,1,0,0,0,0|1,1,1]=4 71 B6R0.2 NC(C)CC(C)C AK205814 [0,1,0,0,0,0|1,0,0]=2 72 B6R0.3 C(C(C(C)C)N)O AK-46643 [0,1,0,0,0,0|2,0,0]=3 73 B6R0.3 C(C(N)C(O)=O)C AK-46591 [0,1,0,0,0,0|1,1,1]=4 74 B6R0.3 CC(C)C(N)CO AK-62680 [0,1,0,0,0,0|2,0,0]=3 75 B6R0.3 CC(N(CC)C)=O AK149250 [0,1,0,0,0,0|1,1,1]=4 76 B6R0.3 CC(N)C(OC)=O AK-48822 [0,1,0,0,0,0|2,0,1]=4 77 B6R0.3 CCC(N(C)C)=O AK105976 [0,1,0,0,0,0|2,0,1]=4 78 B6R0.3 CC[C@@H](C)C(O)=O AK-77439 [0,1,0,0,0,0|1,1,1]=4 79 B6R0.3 CC[C@@H](N)C(O)=O AK-41592 [0,1,0,0,0,0|1,1,1]=4 80 B6R0.3 CC[C@H](N)C(N)=O AK-49090 [0,1,0,0,0,0|1,1,1]=4 81 B6R0.3 CC[C@H](N)C(O)=O AK-46752 [0,1,0,0,0,0|1,1,1]=4 82 B6R0.3 CC[C@H](O)C(O)=O AK-34732 [0,1,0,0,0,0|1,1,1]=4 83 B6R0.3 C[C@@H](O)[C@H](N)CO AK-61256 [0,1,0,0,0,0|1,1,0]=3 84 B6R0.3 C[C@H](N)C(NC)=O AK-90374 [0,1,0,0,0,0|2,0,1]=4 85 B6R0.3 C[C@H](O)[C@@H](N)CO AK-81264 [0,1,0,0,0,0|1,1,0]=3 86 B6R0.3 N[C@@H](C)C(OC)=O AK-46616 [0,1,0,0,0,0|2,0,1]=4 87 B6R0.3 N[C@H](C)C(OC)=O AK-49396 [0,1,0,0,0,0|2,0,1]=4 88 B6R0.3 [C@@H](N)(C(C)C)CO AK-46511 [0,1,0,0,0,0|2,0,0]=3 89 B6R0.4 CC(C)NCCCl AK110294 [0,1,0,0,0,0|2,0,0]=3 90 B6R0.4 CC(C)OCCBr AK110255 [0,1,0,0,0,0|2,0,0]=3 91 B6R0.4 CC(CCCCl)=O AK-48368 [0,1,0,0,0,0|0,1,1]=3 92 B6R0.4 CC(OCCBr)=O AK165045 [0,1,0,0,0,0|1,1,1]=4 93 B6R0.4 CCCCB(O)O AK-44016 [0,1,0,0,0,0|2,1,0]=4 94 B6R0.4 CCCCC([O-])=O AK163205 [0,1,0,0,0,0|1,1,1]=4 95 B6R0.4 CN(C)CCCBr AK-35747 [0,1,0,0,0,0|2,0,0]=3 96 B6R0.4 CN(C)CCCCl AK-25287 [0,1,0,0,0,0|2,0,0]=3 97 B6R0.4 CN(C)CCCCl AK113440 [0,1,0,0,0,0|2,0,0]=3 98 B6R0.4 CN(CCNC)C AK-64867 [0,1,0,0,0,0|2,0,0]=3 99 B6R0.4 NC(OCCC)=O AK116320 [0,1,0,0,0,0|1,1,1]=4 100 B6R0.4 O=C(O)CCCCl AK113749 [0,1,0,0,0,0|1,1,1]=4 101 B6R0.4 O=C(O)CCCN AK-43987 [0,1,0,0,0,0|1,1,1]=4 102 B6R0.4 O=C(O)CCNC AK155866 [0,1,0,0,0,0|1,1,1]=4 103 B6R0.4 O=C(O)CCOC AK-88477 [0,1,0,0,0,0|1,1,1]=4 104 B6R0.5 CC(C)(N)CCO AK146046 [0,1,0,0,0,0|2,0,0]=3 105 B6R0.5 CCCS(=O)(N)=O AK113525 [0,1,0,0,0,0|2,1,0]=4 106 B6R0.5 CS(=O)(OCC)=O AK544582 [0,1,0,0,0,0|2,1,0]=4 107 B6R0.5 ClCC[N+](C)(C)C AK115994 [0,1,0,0,0,0|3,0,0]=4 108 B6R0.5 FC(F)(F)CNC AK-91073 [0,1,0,0,0,0|3,0,0]=4 109 B6R0.5 NCC[S](=O)(=O)C AK-39784 [0,1,0,0,0,0|2,1,0]=4 110 B6R1.2 C1C(COC1)O AK-46125 [0,0,0,1,0,0|1,1,0]=3 111 B6R1.2 CC1CNCC1 AK-46149 [0,0,0,1,0,0|2,0,0]=3 112 B6R1.2 C[C@@H]1CCCN1 AK-28779 [0,0,0,1,0,0|1,0,0]=2 113 B6R1.2 C[C@@H]1CNCC1 AK-45142 [0,0,0,1,0,0|2,0,0]=3 114 B6R1.2 FC1CNCC1 AK-38962 [0,0,0,1,0,0|2,0,0]=3 115 B6R1.2 F[C@@H]1CCNC1 AK-30244 [0,0,0,1,0,0|2,0,0]=3 116 B6R1.2 F[C@H]1CCNC1 AK-32303 [0,0,0,1,0,0|2,0,0]=3 117 B6R1.2 IC1COCC1 AK162325 [0,0,0,1,0,0|2,0,0]=3 118 B6R1.2 I[C@H]1COCC1 AK170642 [0,0,0,1,0,0|2,0,0]=3 119 B6R1.2 N1CCC(O)C1 AK-27184 [0,0,0,1,0,0|1,1,0]=3 120 B6R1.2 N1[C@@H](C)CCC1 AK-30035 [0,0,0,1,0,0|1,0,0]=2 121 B6R1.2 NC1=NCCC1 AK-81762 [0,0,0,1,0,0|2,0,1]=4 122 B6R1.2 NC1CC=CC1 AK-44792 [0,0,0,1,0,0|1,0,2]=4 123 B6R1.2 NC1CNCC1 AK-24781 [0,0,0,1,0,0|2,0,0]=3 124 B6R1.2 NC1COCC1 AK-25569 [0,0,0,1,0,0|2,0,0]=3 125 B6R1.2 N[C@@H]1CNCC1 AK-46300 [0,0,0,1,0,0|2,0,0]=3 126 B6R1.2 N[C@@H]1COCC1 AK-32266 [0,0,0,1,0,0|2,0,0]=3 127 B6R1.2 N[C@H]1CNCC1 AK-47751 [0,0,0,1,0,0|2,0,0]=3 128 B6R1.2 N[C@H]1CNCC1 AK-80471 [0,0,0,1,0,0|2,0,0]=3 129 B6R1.2 O1CC[C@H](C1)N AK-32944 [0,0,0,1,0,0|2,0,0]=3 130 B6R1.2 O=C1CCNC1 AK-46584 [0,0,0,1,0,0|1,1,1]=4 131 B6R1.2 O=C1CCOC1 AK-27035 [0,0,0,1,0,0|1,1,1]=4 132 B6R1.2 O=C1CSCC1 AK-40135 [0,0,0,1,0,0|1,1,1]=4 133 B6R1.2 O=C1SCCN1 AK-89361 [0,0,0,1,0,0|2,0,1]=4 134 B6R1.2 OC1CNCC1 AK-53403 [0,0,0,1,0,0|1,1,0]=3 135 B6R1.2 OC1CNCC1 AK134933 [0,0,0,1,0,0|1,1,0]=3 136 B6R1.2 O[C@@H]1CCNC1 AK-32737 [0,0,0,1,0,0|1,1,0]=3 137 B6R1.2 O[C@@H]1CCOC1 AK-36591 [0,0,0,1,0,0|1,1,0]=3 138 B6R1.2 O[C@@H]1CNCC1 AK-32613 [0,0,0,1,0,0|1,1,0]=3 139 B6R1.2 O[C@@H]1CNCC1 AK-33013 [0,0,0,1,0,0|1,1,0]=3 140 B6R1.2 O[C@H]1CCOC1 AK-36590 [0,0,0,1,0,0|1,1,0]=3 141 B6R1.2 O[C@H]1CNCC1 AK-25701 [0,0,0,1,0,0|1,1,0]=3 142 B6R1.3 NCCC1CC1 AK-88169 [0,0,0,1,0,0|2,0,0]=3 143 B6R1.3 NOCC1CC1 AK110167 [0,0,0,1,0,0|3,0,0]=4 144 B6R1.3 OCCN1CC1 AK-85970 [0,0,0,1,0,0|3,0,0]=4 145 B6R1.5 NC1CC(=O)C1 AK-41683 [0,0,0,1,0,0|1,1,1]=4 146 B6R1.5 NC1CC(C)C1 AK131965 [0,0,0,1,0,0|1,0,0]=2 147 B6R1.5 O[C@H]1C[C@@H](N)C1 AK-39775 [0,0,0,1,0,0|1,1,0]=3 148 B6R1.5 O[C@H]1C[C@H](N)C1 AK-76970 [0,0,0,1,0,0|1,1,0]=3 149 B6R1.10 CC1(C)CNC1 AK139188 [0,0,0,1,0,0|2,0,0]=3 150 B6R1.10 FC1(CNC1)F AK-39786 [0,0,0,1,0,0|3,0,0]=4 151 B6R1.10 NC1(C)CCC1 AK117597 [0,0,0,1,0,0|1,0,0]=2 152 B6R1.10 NC1(C)COC1 AK-57022 [0,0,0,1,0,0|2,0,0]=3 153 B6R1.10 OC1(C)CNC1 AK142848 [0,0,0,1,0,0|1,1,0]=3 154 B6R1.10 OC1(C)COC1 AK112914 [0,0,0,1,0,0|1,1,0]=3 155 B6R1.11 CC(N)C1CC1 AK-59911 [0,0,0,1,0,0|1,0,0]=2 156 B6R1.11 C[C@H](N)C1CC1 AK166914 [0,0,0,1,0,0|1,0,0]=2 157 B6R1.11 N=C(C1CC1)N AK-61863 [0,0,0,1,0,0|2,0,1]=4 158 B6R1.11 OB(C1CC1)O AK-25947 [0,0,0,1,0,0|2,1,0]=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|1,0,0]=3 161 B3R0.1 CONC AK-41541 [2,0,0,0,0,0|2,0,0]=4 162 B3R0.1 FCCN AK-45730 [2,0,0,0,0,0|2,0,0]=4 163 B3R0.1 NOCC AK-45000 [2,0,0,0,0,0|2,0,0]=4 164 B3R0.1 ONCC AK162979 [2,0,0,0,0,0|1,1,0]=4 165 B5R0.3 C(C(CN)O)N AK-49066 [1,1,0,0,0,0|1,1,0]=4 166 B5R0.3 CC(CCl)CBr AK112650 [1,1,0,0,0,0|2,0,0]=4 167 B5R0.3 CCC(CN)=O AK-38468 [1,1,0,0,0,0|0,1,1]=4 168 B5R0.3 CCC(CO)=O AK149491 [1,1,0,0,0,0|0,1,1]=4 169 B5R0.3 CCC(N)CO AK-57405 [1,1,0,0,0,0|1,0,0]=3 170 B5R0.3 CC[C@@H](O)CO AK110229 [1,1,0,0,0,0|0,1,0]=3 171 B5R0.3 CC[C@H](N)CO AK-86460 [1,1,0,0,0,0|1,0,0]=3 172 B5R0.3 CC[C@H](O)CO AK110230 [1,1,0,0,0,0|0,1,0]=3 173 B5R0.3 C[C@@H](OC)CN AK153940 [1,1,0,0,0,0|1,1,0]=4 174 B5R0.3 OC(CCl)CN AK123258 [1,1,0,0,0,0|1,1,0]=4 175 B5R0.3 OC[C@@H](O)CN AK-35849 [1,1,0,0,0,0|1,1,0]=4 176 B5R0.3 OC[C@H](O)CN AK-36032 [1,1,0,0,0,0|1,1,0]=4 177 B5R0.3 O[C@H](CCl)CN AK123304 [1,1,0,0,0,0|1,1,0]=4 178 B5R0.4 CC(C)(C)CN AK-64580 [1,1,0,0,0,0|2,0,0]=4 179 B5R0.4 CC(O)(C)CN AK-37803 [1,1,0,0,0,0|1,1,0]=4 180 B5R0.4 CC(O)(C)CO AK112021 [1,1,0,0,0,0|1,1,0]=4 181 B5R0.4 NCC(F)(F)C AK-35117 [1,1,0,0,0,0|2,0,0]=4 182 B5R0.2 BrCCCC#N AK110352 [1,1,0,0,0,0|1,0,1]=4 183 B5R0.2 C(CCN)CN AK-46742 [1,1,0,0,0,0|1,0,0]=3 184 B5R0.2 C=CCCCO AK325629 [1,1,0,0,0,0|0,0,2]=4 185 B5R0.2 CNOCCN AK155896 [1,1,0,0,0,0|2,0,0]=4 186 B5R0.2 ClCCCCBr AK105174 [1,1,0,0,0,0|1,0,0]=3 187 B5R0.2 ICCCCCl AK116716 [1,1,0,0,0,0|1,0,0]=3 188 B5R0.2 ICCCCI AK112667 [1,1,0,0,0,0|1,0,0]=3 189 B5R0.2 N#CCCNC AK116969 [1,1,0,0,0,0|1,0,1]=4 190 B5R0.2 N#CCCOC AK-46138 [1,1,0,0,0,0|1,0,1]=4 191 B5R0.2 NCCCCBr AK-51681 [1,1,0,0,0,0|1,0,0]=3 192 B5R0.2 NOCCCC AK-85835 [1,1,0,0,0,0|0,1,0]=3 193 B5R0.2 OCCCCN AK-58038 [1,1,0,0,0,0|0,1,0]=3 194 B5R0.2 OCCCNC AK112615 [1,1,0,0,0,0|0,1,0]=3 195 B7R0.2 C[C@@H](N)CC(OC)=O AK175410 [0,2,0,0,0,0|0,1,1]=4 196 B7R0.2 C[C@@H](O)CC(OC)=O AK-54453 [0,2,0,0,0,0|0,1,1]=4 197 B7R0.2 C[C@H](O)CC(OC)=O AK-48318 [0,2,0,0,0,0|0,1,1]=4 198 B7R0.2 N[C@@H](CC(C)C)CO AK-47555 [0,2,0,0,0,0|1,0,0]=3 199 B7R0.2 N[C@H](CC(C)C)CO AK-43973 [0,2,0,0,0,0|1,0,0]=3 200 B7R0.3 CCCCC(O)CO AK161793 [0,2,0,0,0,0|0,1,0]=3 201 B7R0.3 N[C@@H](CCSC)CO AK-81277 [0,2,0,0,0,0|1,0,0]=3 202 B7R0.3 O=C(OC)CCCBr AK-94853 [0,2,0,0,0,0|0,1,1]=4 203 B7R0.3 O=C(OC)CCNC AK-85857 [0,2,0,0,0,0|0,1,1]=4 204 B7R0.5 CCC[C@H](N)C(O)=O AK-44188 [0,2,0,0,0,0|1,0,1]=4 205 B7R0.5 CCC[C@H](O)C(O)=O AK129361 [0,2,0,0,0,0|0,1,1]=4 206 B7R0.5 CCOC(=O)C(C)N AK-46063 [0,2,0,0,0,0|1,0,1]=4 207 B7R0.5 CCOC([C@@H](C)O)=O AK-46630 [0,2,0,0,0,0|0,1,1]=4 208 B7R0.5 C[C@H](N)C(OCC)=O AK-49256 [0,2,0,0,0,0|1,0,1]=4 209 B7R0.5 N[C@H](C)C(OCC)=O AK-49997 [0,2,0,0,0,0|1,0,1]=4 210 B7R0.5 [C@H](C(=O)O)(CCC)N AK-41024 [0,2,0,0,0,0|1,0,1]=4 211 B7R0.7 C(OC)C(O)COC AK-46679 [0,2,0,0,0,0|1,1,0]=4 212 B7R0.7 NC(COC)COC AK-79017 [0,2,0,0,0,0|2,0,0]=4 213 B7R0.10 CCC(N)C(OC)=O AK115477 [0,2,0,0,0,0|0,1,1]=4 214 B7R0.10 CC[C@@H](C(OC)=O)N AK342755 [0,2,0,0,0,0|0,1,1]=4 215 B7R0.10 CC[C@@H](N)C(OC)=O AK115954 [0,2,0,0,0,0|0,1,1]=4 216 B7R0.10 CC[C@H](N)C(OC)=O AK158355 [0,2,0,0,0,0|0,1,1]=4 217 B7R0.10 N[C@@H]([C@@H](C)CC)CO AK-47506 [0,2,0,0,0,0|1,0,0]=3 218 B7R0.10 OC[C@@H](O)[C@@H](O)CO AK128364 [0,2,0,0,0,0|1,1,0]=4 219 B7R0.16 CC(C)C(N)C(C)C AK167760 [0,2,0,0,0,0|1,0,0]=3 220 B7R0.14 CC[C@@H](N)C(F)(F)F AK193124 [0,2,0,0,0,0|2,0,0]=4 221 B7R0.14 N[C@@H](C(C)(C)C)CO AK-41272 [0,2,0,0,0,0|2,0,0]=4 222 B7R0.14 N[C@H](C(C)(C)C)CO AK-45084 [0,2,0,0,0,0|2,0,0]=4 223 B7R0.15 CC(C)C(CC)CO AK-40568 [0,2,0,0,0,0|1,0,0]=3 224 B7R0.4 CC(O)CNCCO AK142435 [0,2,0,0,0,0|0,1,0]=3 225 B7R0.4 CC(OCCCCl)=O AK167628 [0,2,0,0,0,0|0,1,1]=4 226 B7R0.4 CN(C)CCCC#N AK-59094 [0,2,0,0,0,0|2,0,0]=4 227 B7R0.8 CCCC[N+](C)(C)C AK-59431 [0,2,0,0,0,0|2,0,0]=4 228 B7R0.8 CS(=O)(=O)CCCO AK-69410 [0,2,0,0,0,0|1,1,0]=4 229 B7R0.8 ICCCC(F)(F)F AK164510 [0,2,0,0,0,0|2,0,0]=4 230 B5R1.2 FC1CNC1 AK-35869 [1,0,0,1,0,0|2,0,0]=4 231 B5R1.2 IC1COC1 AK115961 [1,0,0,1,0,0|2,0,0]=4 232 B5R1.2 NC1CNC1 AK-32674 [1,0,0,1,0,0|2,0,0]=4 233 B5R1.2 NC1COC1 AK-49035 [1,0,0,1,0,0|2,0,0]=4 234 B5R1.2 NC1COC1 AK122281 [1,0,0,1,0,0|2,0,0]=4 235 B5R1.2 OC1CNC1 AK-25536 [1,0,0,1,0,0|1,1,0]=4 236 B5R1.2 OC1COC1 AK-32210 [1,0,0,1,0,0|1,1,0]=4 237 B5R1.3 CNC1CC1 AK-50625 [1,0,0,1,0,0|2,0,0]=4 238 B5R1.4 N[C@H]1[C@H](F)C1 AK184204 [1,0,0,1,0,0|2,0,0]=4 239 B5R1.4 N[C@H]1[C@H](N)C1 AK-67653 [1,0,0,1,0,0|2,0,0]=4 240 B5R1.5 NC1(C)CC1 AK-51148 [1,0,0,1,0,0|1,0,0]=3 241 B5R1.1 S1CNCC1 AK340267 [1,0,0,1,0,0|1,0,0]=3 242 B7R1.1 BrCC1CCCC1 AK-88361 [0,1,0,1,0,0|1,0,0]=3 243 B7R1.1 BrCC1CCOC1 AK-51697 [0,1,0,1,0,0|2,0,0]=4 244 B7R1.1 BrCC1OCCO1 AK110803 [0,1,0,1,0,0|1,1,0]=4 245 B7R1.1 C(C1CCCC1)O AK-46653 [0,1,0,1,0,0|0,1,0]=3 246 B7R1.1 CC[C@H]1NCCC1 AK131266 [0,1,0,1,0,0|1,0,0]=3 247 B7R1.1 CNC1COCC1 AK-48592 [0,1,0,1,0,0|2,0,0]=4 248 B7R1.1 COC1=NCCC1 AK-49858 [0,1,0,1,0,0|1,0,1]=4 249 B7R1.1 COC1CNCC1 AK-33180 [0,1,0,1,0,0|1,1,0]=4 250 B7R1.1 CO[C@@H]1CNCC1 AK-36107 [0,1,0,1,0,0|1,1,0]=4 251 B7R1.1 CO[C@H]1CNCC1 AK-35279 [0,1,0,1,0,0|1,1,0]=4 252 B7R1.1 CSC1=NCCS1 AK-33966 [0,1,0,1,0,0|1,0,1]=4 253 B7R1.1 N#CC1CCNC1 AK-85980 [0,1,0,1,0,0|2,0,0]=4 254 B7R1.1 N#C[C@@H]1CNCC1 AK171889 [0,1,0,1,0,0|2,0,0]=4 255 B7R1.1 NCC1CCCC1 AK-27938 [0,1,0,1,0,0|1,0,0]=3 256 B7R1.1 NCC1CCOC1 AK-33831 [0,1,0,1,0,0|2,0,0]=4 257 B7R1.1 NCC1COCC1 AK-50648 [0,1,0,1,0,0|2,0,0]=4 258 B7R1.1 NCC1NCCC1 AK-26146 [0,1,0,1,0,0|1,0,0]=3 259 B7R1.1 NC[C@@H]1NCCC1 AK110323 [0,1,0,1,0,0|1,0,0]=3 260 B7R1.1 NC[C@H]1NCCC1 AK-48661 [0,1,0,1,0,0|1,0,0]=3 261 B7R1.1 NNC1CCCC1 AK-44319 [0,1,0,1,0,0|1,0,0]=3 262 B7R1.1 OCC1CCCN1 AK-40306 [0,1,0,1,0,0|1,0,0]=3 263 B7R1.1 OCC1CNCC1 AK-26048 [0,1,0,1,0,0|1,1,0]=4 264 B7R1.1 OCC1CNCC1 AK-38963 [0,1,0,1,0,0|1,1,0]=4 265 B7R1.1 OCC1CNCC1 AK105115 [0,1,0,1,0,0|1,1,0]=4 266 B7R1.1 OCC1COCC1 AK-51698 [0,1,0,1,0,0|1,1,0]=4 267 B7R1.1 OCC1OCCC1 AK106959 [0,1,0,1,0,0|0,1,0]=3 268 B7R1.1 OCC1OCCO1 AK159792 [0,1,0,1,0,0|1,1,0]=4 269 B7R1.1 OCC1OCOC1 AK112875 [0,1,0,1,0,0|1,1,0]=4 270 B7R1.1 OC[C@@H]1CNCC1 AK-81401 [0,1,0,1,0,0|1,1,0]=4 271 B7R1.1 OC[C@@H]1NCCC1 AK-44186 [0,1,0,1,0,0|1,0,0]=3 272 B7R1.1 OC[C@H]1CNCC1 AK-32836 [0,1,0,1,0,0|1,1,0]=4 273 B7R1.1 OC[C@H]1CNCC1 AK108367 [0,1,0,1,0,0|1,1,0]=4 274 B7R1.1 OC[C@H]1COCC1 AK129134 [0,1,0,1,0,0|1,1,0]=4 275 B7R1.1 OC[C@H]1NCCC1 AK-46693 [0,1,0,1,0,0|1,0,0]=3 276 B7R1.2 CN1CCC(Br)C1 AK-43626 [0,1,0,1,0,0|1,0,0]=3 277 B7R1.2 CN1C[C@H](O)CC1 AK-44894 [0,1,0,1,0,0|0,1,0]=3 278 B7R1.2 N[C@@H]1CC[C@H](O)C1 AK105087 [0,1,0,1,0,0|0,1,0]=3 279 B7R1.2 N[C@@H]1CN(C)CC1 AK149723 [0,1,0,1,0,0|1,0,0]=3 280 B7R1.2 N[C@H]1C[C@H](N)CC1 AK146331 [0,1,0,1,0,0|1,0,0]=3 281 B7R1.2 N[C@H]1C[C@H](O)CC1 AK-65339 [0,1,0,1,0,0|0,1,0]=3 282 B7R1.2 O=C1OC(C)CC1 AK117314 [0,1,0,1,0,0|0,1,1]=4 283 B7R1.2 OC1CC(N)CC1 AK-64395 [0,1,0,1,0,0|0,1,0]=3 284 B7R1.2 OC1CN(C)CC1 AK-29830 [0,1,0,1,0,0|0,1,0]=3 285 B7R1.2 O[C@@H]1CN(C)CC1 AK-44893 [0,1,0,1,0,0|0,1,0]=3 286 B7R1.2 O[C@@H]1C[C@@H](N)CC1 AK122534 [0,1,0,1,0,0|0,1,0]=3 287 B7R1.3 BrC1CCCCC1 AK-77686 [0,1,0,1,0,0|1,0,0]=3 288 B7R1.3 BrC1CCNCC1 AK-47522 [0,1,0,1,0,0|1,0,0]=3 289 B7R1.3 BrC1CCOCC1 AK-29943 [0,1,0,1,0,0|1,0,0]=3 290 B7R1.3 C1C(=O)CCNC1 AK-46400 [0,1,0,1,0,0|0,1,1]=4 291 B7R1.3 C1C(CCOC1)N AK-25779 [0,1,0,1,0,0|1,0,0]=3 292 B7R1.3 C1CC(CCO1)O AK-25581 [0,1,0,1,0,0|0,1,0]=3 293 B7R1.3 CC1CNCCO1 AK100672 [0,1,0,1,0,0|0,1,0]=3 294 B7R1.3 CC1NCCOC1 AK-35119 [0,1,0,1,0,0|1,0,0]=3 295 B7R1.3 C[C@@H]1CNCCC1 AK141528 [0,1,0,1,0,0|1,0,0]=3 296 B7R1.3 C[C@@H]1CNCCO1 AK-59893 [0,1,0,1,0,0|0,1,0]=3 297 B7R1.3 C[C@@H]1NCCOC1 AK-29208 [0,1,0,1,0,0|1,0,0]=3 298 B7R1.3 C[C@@H]1NCCOC1 AK-50492 [0,1,0,1,0,0|1,0,0]=3 299 B7R1.3 C[C@H]1CNCCC1 AK-93998 [0,1,0,1,0,0|1,0,0]=3 300 B7R1.3 C[C@H]1CNCCO1 AK-42092 [0,1,0,1,0,0|0,1,0]=3 301 B7R1.3 C[C@H]1NCCNC1 AK-32235 [0,1,0,1,0,0|1,0,0]=3 302 B7R1.3 C[C@H]1NCCOC1 AK-39747 [0,1,0,1,0,0|1,0,0]=3 303 B7R1.3 C[C@H]1NCCOC1 AK-50489 [0,1,0,1,0,0|1,0,0]=3 304 B7R1.3 ClC1CCNCC1 AK-26089 [0,1,0,1,0,0|1,0,0]=3 305 B7R1.3 IC1CCOCC1 AK-29944 [0,1,0,1,0,0|1,0,0]=3 306 B7R1.3 N1[C@H](CNCC1)C AK-46798 [0,1,0,1,0,0|1,0,0]=3 307 B7R1.3 NC1CCSCC1 AK-77885 [0,1,0,1,0,0|1,0,0]=3 308 B7R1.3 NC1CNCCC1 AK-33202 [0,1,0,1,0,0|1,0,0]=3 309 B7R1.3 NN1CCCCC1 AK109255 [0,1,0,1,0,0|2,0,0]=4 310 B7R1.3 N[C@@H]1CNCCC1 AK-50142 [0,1,0,1,0,0|1,0,0]=3 311 B7R1.3 N[C@@H]1COCCC1 AK-77753 [0,1,0,1,0,0|1,0,0]=3 312 B7R1.3 N[C@H]1CCCNC1 AK-34730 [0,1,0,1,0,0|1,0,0]=3 313 B7R1.3 N[C@H]1CNCCC1 AK-33065 [0,1,0,1,0,0|1,0,0]=3 314 B7R1.3 N[C@H]1CNCCC1 AK-34731 [0,1,0,1,0,0|1,0,0]=3 315 B7R1.3 N[C@H]1COCCC1 AK-77571 [0,1,0,1,0,0|1,0,0]=3 316 B7R1.3 O1CCCC(C1)O AK-32117 [0,1,0,1,0,0|0,1,0]=3 317 B7R1.3 O=C1CCCCO1 AK101117 [0,1,0,1,0,0|0,1,1]=4 318 B7R1.3 O=C1CCCOC1 AK-32516 [0,1,0,1,0,0|0,1,1]=4 319 B7R1.3 O=C1CCOCC1 AK-25731 [0,1,0,1,0,0|0,1,1]=4 320 B7R1.3 O=C1CCSCC1 AK-25499 [0,1,0,1,0,0|0,1,1]=4 321 B7R1.3 O=C1CNCCC1 AK-38925 [0,1,0,1,0,0|0,1,1]=4 322 B7R1.3 O=C1CNCCC1 AK-64363 [0,1,0,1,0,0|0,1,1]=4 323 B7R1.3 O=C1CSCCC1 AK112945 [0,1,0,1,0,0|0,1,1]=4 324 B7R1.3 OC1CCNCC1 AK-46522 [0,1,0,1,0,0|0,1,0]=3 325 B7R1.3 OC1CCNCC1 AK-80456 [0,1,0,1,0,0|0,1,0]=3 326 B7R1.3 OC1COCOC1 AK-85976 [0,1,0,1,0,0|1,1,0]=4 327 B7R1.3 O[C@@H]1CCCNC1 AK-29918 [0,1,0,1,0,0|0,1,0]=3 328 B7R1.3 O[C@H]1CCCNC1 AK-29273 [0,1,0,1,0,0|0,1,0]=3 329 B7R1.4 CC1CSCC1=O AK104742 [0,1,0,1,0,0|1,1,0]=4 330 B7R1.4 N[C@@H]1CCC[C@H]1O AK-27349 [0,1,0,1,0,0|0,1,0]=3 331 B7R1.4 N[C@@H]1CCC[C@H]1O AK-36104 [0,1,0,1,0,0|0,1,0]=3 332 B7R1.4 N[C@H]1CCC[C@@H]1O AK-24345 [0,1,0,1,0,0|0,1,0]=3 333 B7R1.4 N[C@H]1CCC[C@H]1O AK-33189 [0,1,0,1,0,0|0,1,0]=3 334 B7R1.4 N[C@H]1COC[C@H]1N AK-86692 [0,1,0,1,0,0|2,0,0]=4 335 B7R1.4 N[C@H]1[C@H](N)CCC1 AK549107 [0,1,0,1,0,0|1,0,0]=3 336 B7R1.4 O=C1C(N)CCS1 AK117085 [0,1,0,1,0,0|1,0,1]=4 337 B7R1.4 OC1C(N)CCC1 AK-50447 [0,1,0,1,0,0|0,1,0]=3 338 B7R1.4 O[C@@H]1[C@H](N)CCC1 AK-34210 [0,1,0,1,0,0|0,1,0]=3 339 B7R1.4 O[C@H]1CNC[C@@H]1O AK-50228 [0,1,0,1,0,0|1,1,0]=4 340 B7R1.4 O[C@H]1CNC[C@H]1O AK142193 [0,1,0,1,0,0|1,1,0]=4 341 B7R1.4 O[C@H]1COC[C@@H]1N AK129339 [0,1,0,1,0,0|1,1,0]=4 342 B7R1.4 O[C@H]1[C@H](N)CCC1 AK327767 [0,1,0,1,0,0|0,1,0]=3 343 B7R1.4 S=C1N(C)CCC1 AK308101 [0,1,0,1,0,0|0,0,2]=4 344 B7R1.6 CCOC1CNC1 AK-71516 [0,1,0,1,0,0|2,0,0]=4 345 B7R1.6 CCOC1CNC1 AK-92383 [0,1,0,1,0,0|2,0,0]=4 346 B7R1.6 COCC1CNC1 AK-40838 [0,1,0,1,0,0|2,0,0]=4 347 B7R1.10 N[C@H]1C[C@H](OC)C1 AK171868 [0,1,0,1,0,0|1,0,0]=3 348 B7R1.10 O=C1CC(CBr)C1 AK135042 [0,1,0,1,0,0|0,1,1]=4 349 B7R1.25 C(C1(COC1)C)O AK-27014 [0,1,0,1,0,0|1,1,0]=4 350 B7R1.25 CC1(CBr)COC1 AK-77190 [0,1,0,1,0,0|2,0,0]=4 351 B7R1.25 NCC1(C)COC1 AK-46160 [0,1,0,1,0,0|2,0,0]=4 352 B7R1.25 O=CC1(C)COC1 AK-64338 [0,1,0,1,0,0|1,1,0]=4 353 B7R1.25 OCC1(N)COC1 AK140937 [0,1,0,1,0,0|2,0,0]=4 354 B7R1.16 NC1CC(F)(F)C1 AK-77524 [0,1,0,1,0,0|2,0,0]=4 355 B7R1.16 O[C@@]1(C)C[C@@H](N)C1 AK188530 [0,1,0,1,0,0|0,1,0]=3 356 B7R1.18 C1(CCC1)C(C)O AK-39885 [0,1,0,1,0,0|0,1,0]=3 357 B7R1.18 CN(C)C1CNC1 AK-85769 [0,1,0,1,0,0|2,0,0]=4 358 B7R1.14 CC1(C)NCCC1 AK-76555 [0,1,0,1,0,0|1,0,0]=3 359 B7R1.14 CC1(C)SCCN1 AK-33914 [0,1,0,1,0,0|1,0,0]=3 360 B7R1.14 CC1(O)CCNC1 AK-41154 [0,1,0,1,0,0|0,1,0]=3 361 B7R1.14 CC1(O)CCNC1 AK100495 [0,1,0,1,0,0|0,1,0]=3 362 B7R1.14 FC1(F)CNCC1 AK-29913 [0,1,0,1,0,0|2,0,0]=4 363 B7R2.13 C12CNCC1C2 AK-38211 [0,0,0,2,0,0|2,0,0]=4 364 B7R2.13 C12COCC1O2 AK-68770 [0,0,0,2,0,0|1,1,0]=4 365 B7R2.5 NC12CC(C1)C2 AK165153 [0,0,0,2,0,0|1,0,0]=3