0 B5R0.1 CC(N)CCO AK-81869 [0,0,0,0,0,0|2,0,0]=2 1 B5R0.1 CCCB(O)O AK-47948 [0,0,0,0,0,0|4,0,0]=4 2 B5R0.1 CN(CCBr)C AK-35597 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.1 C[C@@H](N)CC#N AK203337 [0,0,0,0,0,0|1,0,2]=3 4 B5R0.1 C[C@@H](N)CCC AK608015 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.1 C[C@@H](N)CCO AK-41725 [0,0,0,0,0,0|2,0,0]=2 6 B5R0.1 C[C@@H](N)COC AK-72611 [0,0,0,0,0,0|3,0,0]=3 7 B5R0.1 C[C@@H](O)CCO AK-86774 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.1 C[C@H](N)CC#N AK173140 [0,0,0,0,0,0|1,0,2]=3 9 B5R0.1 C[C@H](N)CCC AK171191 [0,0,0,0,0,0|2,0,0]=2 10 B5R0.1 C[C@H](N)CCO AK-41726 [0,0,0,0,0,0|2,0,0]=2 11 B5R0.1 NCCC(N)=O AK-26218 [0,0,0,0,0,0|2,0,1]=3 12 B5R0.1 NCCC(O)=O AK-41261 [0,0,0,0,0,0|2,0,1]=3 13 B5R0.1 NOCC(C)=C AK550273 [0,0,0,0,0,0|1,0,2]=3 14 B5R0.1 NOCC(C)C AK-83418 [0,0,0,0,0,0|1,0,0]=1 15 B5R0.1 O=CCN(C)C AK136086 [0,0,0,0,0,0|2,0,1]=3 16 B5R0.1 O=CCN(C)C AK172998 [0,0,0,0,0,0|2,0,1]=3 17 B5R0.1 O=P(CCN)O AK477259 [0,0,0,0,0,0|3,0,0]=3 18 B4R0.1 C(N)C(=O)C AK-42698 [1,0,0,0,0,0|1,0,1]=3 19 B4R0.1 CC(C)ON AK-81639 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.1 CC(NN)=N AK114707 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.1 CC(NN)C AK-46728 [1,0,0,0,0,0|1,0,0]=2 22 B4R0.1 CCB(O)O AK-25979 [1,0,0,0,0,0|3,0,0]=4 23 B4R0.1 CCC(N)=N AK-48186 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.1 C[C@@H](N)CO AK-46726 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.1 C[C@@H](O)CCl AK-73033 [1,0,0,0,0,0|2,0,0]=3 26 B4R0.1 C[C@@H](O)CN AK-76466 [1,0,0,0,0,0|1,0,0]=2 27 B4R0.1 C[C@@H](O)CO AK158454 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.1 C[C@H](N)C#C AK167739 [1,0,0,0,0,0|1,0,2]=4 29 B4R0.1 C[C@H](N)CN AK-51561 [1,0,0,0,0,0|1,0,0]=2 30 B4R0.1 C[C@H](O)CN AK-72977 [1,0,0,0,0,0|1,0,0]=2 31 B4R0.1 C[C@H](O)CO AK111153 [1,0,0,0,0,0|2,0,0]=3 32 B4R0.1 NC(C)CO AK-46466 [1,0,0,0,0,0|2,0,0]=3 33 B4R0.1 NCC(N)=O AK-41459 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.1 O=C(O)CN AK-77854 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.1 O=C([O-])CN AK114167 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.1 ONC(C)C AK117015 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.2 BrCCNC AK153488 [1,0,0,0,0,0|2,0,0]=3 38 B4R0.2 C#CCCN AK-81795 [1,0,0,0,0,0|0,0,2]=3 39 B4R0.2 C(Br)CCN AK-73071 [1,0,0,0,0,0|1,0,0]=2 40 B4R0.2 C=CCCN AK165308 [1,0,0,0,0,0|0,0,2]=3 41 B4R0.2 ClCCNC AK123132 [1,0,0,0,0,0|2,0,0]=3 42 B4R0.2 ICCCI AK126057 [1,0,0,0,0,0|2,0,0]=3 43 B4R0.2 N#CCNC AK-46627 [1,0,0,0,0,0|1,0,2]=4 44 B4R0.2 NCCCCl AK164441 [1,0,0,0,0,0|1,0,0]=2 45 B4R0.2 NNCCC AK-76893 [1,0,0,0,0,0|1,0,0]=2 46 B4R0.2 NNCCO AK-41264 [1,0,0,0,0,0|2,0,0]=3 47 B4R0.2 NOCC=C AK208821 [1,0,0,0,0,0|1,0,2]=4 48 B4R0.2 NOCCN AK-72573 [1,0,0,0,0,0|2,0,0]=3 49 B4R0.2 OCCCBr AK-77055 [1,0,0,0,0,0|2,0,0]=3 50 B6R0.1 C=CC[C@@H](N)CO AK684514 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.1 CCC[C@H](N)CO AK-81386 [0,1,0,0,0,0|2,0,0]=3 52 B6R0.1 N#CC[C@H](O)CCl AK-33074 [0,1,0,0,0,0|1,0,2]=4 53 B6R0.1 O=C(OC)CCBr AK-91613 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.1 O=C(OC)CCN AK-46776 [0,1,0,0,0,0|1,0,1]=3 55 B6R0.1 O=C(OC)CCO AK-83355 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.1 OCC(O)CNC AK-68394 [0,1,0,0,0,0|3,0,0]=4 57 B6R0.2 C(C(=O)O)N(C)C AK-41194 [0,1,0,0,0,0|2,0,1]=4 58 B6R0.2 CC(C)CB(O)O AK-26354 [0,1,0,0,0,0|2,0,0]=3 59 B6R0.2 CC(C)NC(C)C AK101661 [0,1,0,0,0,0|2,0,0]=3 60 B6R0.2 CC(NC(C)C)=O AK-86542 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [0,1,0,0,0,0|2,0,1]=4 66 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [0,1,0,0,0,0|2,0,1]=4 67 B6R0.2 NC(C)CC(C)C AK205814 [0,1,0,0,0,0|0,0,0]=1 68 B6R0.2 O=C([O-])C[S+](C)C AK543883 [0,1,0,0,0,0|2,0,1]=4 69 B6R0.2 S=C(N)CN(C)C AK-74196 [0,1,0,0,0,0|1,0,1]=3 70 B6R0.3 C(C(C(C)C)N)O AK-46643 [0,1,0,0,0,0|1,0,0]=2 71 B6R0.3 CC(C)C(N)CO AK-62680 [0,1,0,0,0,0|1,0,0]=2 72 B6R0.3 CC(C)\C(N)=N\O AK117017 [0,1,0,0,0,0|2,0,1]=4 73 B6R0.3 CCC(N(C)C)=O AK105976 [0,1,0,0,0,0|2,0,1]=4 74 B6R0.3 C[C@@H](O)[C@H](N)CO AK-61256 [0,1,0,0,0,0|2,0,0]=3 75 B6R0.3 C[C@H](O)[C@@H](N)CO AK-81264 [0,1,0,0,0,0|2,0,0]=3 76 B6R0.3 N[C@H](CN)C(O)=O AK-31407 [0,1,0,0,0,0|2,0,1]=4 77 B6R0.3 O=C(N(C)C)CN AK-33842 [0,1,0,0,0,0|1,0,1]=3 78 B6R0.3 O=C(N(C)C)CN AK-39204 [0,1,0,0,0,0|1,0,1]=3 79 B6R0.3 O=C(O)C(N)CN AK-44800 [0,1,0,0,0,0|2,0,1]=4 80 B6R0.3 O=C(O)[C@@H](N)CN AK-25439 [0,1,0,0,0,0|2,0,1]=4 81 B6R0.3 O=C(O)[C@@H](O)CN AK-75855 [0,1,0,0,0,0|2,0,1]=4 82 B6R0.3 [C@@H](N)(C(C)C)CO AK-46511 [0,1,0,0,0,0|1,0,0]=2 83 B6R0.4 CC(C)NCCCl AK110294 [0,1,0,0,0,0|1,0,0]=2 84 B6R0.4 CC(C)OCCBr AK110255 [0,1,0,0,0,0|1,0,0]=2 85 B6R0.4 CC(CCCCl)=O AK-48368 [0,1,0,0,0,0|2,0,1]=4 86 B6R0.4 CC(OCCBr)=O AK165045 [0,1,0,0,0,0|2,0,1]=4 87 B6R0.4 CN(C)CCCBr AK-35747 [0,1,0,0,0,0|2,0,0]=3 88 B6R0.4 CN(C)CCCCl AK-25287 [0,1,0,0,0,0|2,0,0]=3 89 B6R0.4 CN(C)CCCCl AK113440 [0,1,0,0,0,0|2,0,0]=3 90 B6R0.4 CN(CCNC)C AK-64867 [0,1,0,0,0,0|1,0,0]=2 91 B6R0.4 O=C(O)CCCN AK-43987 [0,1,0,0,0,0|2,0,1]=4 92 B6R0.4 O=C(O)CCNC AK155866 [0,1,0,0,0,0|2,0,1]=4 93 B6R0.5 CC(C)(N)CCO AK146046 [0,1,0,0,0,0|1,0,0]=2 94 B6R0.5 ClCC[N+](C)(C)C AK115994 [0,1,0,0,0,0|2,0,0]=3 95 B6R0.5 NCCP(O)(O)=O AK113300 [0,1,0,0,0,0|3,0,0]=4 96 B6R0.5 NCCS(=O)(N)=O AK145430 [0,1,0,0,0,0|3,0,0]=4 97 B6R0.5 NCC[S](=O)(=O)C AK-39784 [0,1,0,0,0,0|2,0,0]=3 98 B6R0.5 NNCC(F)(F)F AK686528 [0,1,0,0,0,0|3,0,0]=4 99 B6R1.2 C1C(COC1)O AK-46125 [0,0,0,1,0,0|2,0,0]=3 100 B6R1.2 CC1CNCC1 AK-46149 [0,0,0,1,0,0|0,0,0]=1 101 B6R1.2 C[C@@H]1CCCN1 AK-28779 [0,0,0,1,0,0|2,0,0]=3 102 B6R1.2 C[C@@H]1CNCC1 AK-45142 [0,0,0,1,0,0|0,0,0]=1 103 B6R1.2 FC1CNCC1 AK-38962 [0,0,0,1,0,0|1,0,0]=2 104 B6R1.2 F[C@@H]1CCNC1 AK-30244 [0,0,0,1,0,0|1,0,0]=2 105 B6R1.2 F[C@H]1CCNC1 AK-32303 [0,0,0,1,0,0|1,0,0]=2 106 B6R1.2 IC1COCC1 AK162325 [0,0,0,1,0,0|2,0,0]=3 107 B6R1.2 I[C@H]1COCC1 AK170642 [0,0,0,1,0,0|2,0,0]=3 108 B6R1.2 N1CCC(O)C1 AK-27184 [0,0,0,1,0,0|1,0,0]=2 109 B6R1.2 N1[C@@H](C)CCC1 AK-30035 [0,0,0,1,0,0|2,0,0]=3 110 B6R1.2 NC1CC=CC1 AK-44792 [0,0,0,1,0,0|2,0,1]=4 111 B6R1.2 NC1CNCC1 AK-24781 [0,0,0,1,0,0|1,0,0]=2 112 B6R1.2 NC1COCC1 AK-25569 [0,0,0,1,0,0|2,0,0]=3 113 B6R1.2 N[C@@H]1CNCC1 AK-46300 [0,0,0,1,0,0|1,0,0]=2 114 B6R1.2 N[C@@H]1COCC1 AK-32266 [0,0,0,1,0,0|2,0,0]=3 115 B6R1.2 N[C@H]1CNCC1 AK-47751 [0,0,0,1,0,0|1,0,0]=2 116 B6R1.2 N[C@H]1CNCC1 AK-80471 [0,0,0,1,0,0|1,0,0]=2 117 B6R1.2 O1CC[C@H](C1)N AK-32944 [0,0,0,1,0,0|2,0,0]=3 118 B6R1.2 O=C1CCNC1 AK-46584 [0,0,0,1,0,0|1,0,1]=3 119 B6R1.2 O=C1CCOC1 AK-27035 [0,0,0,1,0,0|2,0,1]=4 120 B6R1.2 O=C1CSCC1 AK-40135 [0,0,0,1,0,0|2,0,1]=4 121 B6R1.2 O=C1NNCC1 AK-46169 [0,0,0,1,0,0|2,0,1]=4 122 B6R1.2 OC1CNCC1 AK-53403 [0,0,0,1,0,0|1,0,0]=2 123 B6R1.2 OC1CNCC1 AK134933 [0,0,0,1,0,0|1,0,0]=2 124 B6R1.2 O[C@@H]1CCNC1 AK-32737 [0,0,0,1,0,0|1,0,0]=2 125 B6R1.2 O[C@@H]1CCOC1 AK-36591 [0,0,0,1,0,0|2,0,0]=3 126 B6R1.2 O[C@@H]1CNCC1 AK-32613 [0,0,0,1,0,0|1,0,0]=2 127 B6R1.2 O[C@@H]1CNCC1 AK-33013 [0,0,0,1,0,0|1,0,0]=2 128 B6R1.2 O[C@H]1CCOC1 AK-36590 [0,0,0,1,0,0|2,0,0]=3 129 B6R1.2 O[C@H]1CNCC1 AK-25701 [0,0,0,1,0,0|1,0,0]=2 130 B6R1.3 NCCC1CC1 AK-88169 [0,0,0,1,0,0|0,0,0]=1 131 B6R1.3 NOCC1CC1 AK110167 [0,0,0,1,0,0|1,0,0]=2 132 B6R1.3 OCCN1CC1 AK-85970 [0,0,0,1,0,0|2,0,0]=3 133 B6R1.5 NC1CC(=O)C1 AK-41683 [0,0,0,1,0,0|1,0,1]=3 134 B6R1.5 NC1CC(C)C1 AK131965 [0,0,0,1,0,0|0,0,0]=1 135 B6R1.5 O[C@H]1C[C@@H](N)C1 AK-39775 [0,0,0,1,0,0|1,0,0]=2 136 B6R1.5 O[C@H]1C[C@H](N)C1 AK-76970 [0,0,0,1,0,0|1,0,0]=2 137 B6R1.10 CC1(C)CNC1 AK139188 [0,0,0,1,0,0|2,0,0]=3 138 B6R1.10 NC1(C)CCC1 AK117597 [0,0,0,1,0,0|2,0,0]=3 139 B6R1.10 NC1(C)COC1 AK-57022 [0,0,0,1,0,0|3,0,0]=4 140 B6R1.10 OC1(C)CNC1 AK142848 [0,0,0,1,0,0|3,0,0]=4 141 B6R1.10 OC1(C)COC1 AK112914 [0,0,0,1,0,0|3,0,0]=4 142 B6R1.11 CC(N)C1CC1 AK-59911 [0,0,0,1,0,0|2,0,0]=3 143 B6R1.11 C[C@H](N)C1CC1 AK166914 [0,0,0,1,0,0|2,0,0]=3 144 B3R0.1 C(N)CBr AK-41589 [2,0,0,0,0,0|1,0,0]=3 145 B3R0.1 CCNC AK325076 [2,0,0,0,0,0|1,0,0]=3 146 B3R0.1 CONC AK-41541 [2,0,0,0,0,0|2,0,0]=4 147 B3R0.1 FCCN AK-45730 [2,0,0,0,0,0|1,0,0]=3 148 B3R0.1 NOCC AK-45000 [2,0,0,0,0,0|1,0,0]=3 149 B3R0.1 ONCC AK162979 [2,0,0,0,0,0|2,0,0]=4 150 B3R0.2 CC(N)=O AK-97258 [2,0,0,0,0,0|1,0,1]=4 151 B5R0.3 C(C(CN)O)N AK-49066 [1,1,0,0,0,0|1,0,0]=3 152 B5R0.3 CC(CCl)CBr AK112650 [1,1,0,0,0,0|1,0,0]=3 153 B5R0.3 CCC(CN)=O AK-38468 [1,1,0,0,0,0|1,0,1]=4 154 B5R0.3 CCC(CO)=O AK149491 [1,1,0,0,0,0|1,0,1]=4 155 B5R0.3 CCC(N)CO AK-57405 [1,1,0,0,0,0|1,0,0]=3 156 B5R0.3 CC[C@@H](O)CO AK110229 [1,1,0,0,0,0|1,0,0]=3 157 B5R0.3 CC[C@H](N)CO AK-86460 [1,1,0,0,0,0|1,0,0]=3 158 B5R0.3 CC[C@H](O)CO AK110230 [1,1,0,0,0,0|1,0,0]=3 159 B5R0.3 C[C@@H](OC)CN AK153940 [1,1,0,0,0,0|0,0,0]=2 160 B5R0.3 NCC(OC)=O AK-43994 [1,1,0,0,0,0|1,0,1]=4 161 B5R0.3 NOC(C=C)C AK550274 [1,1,0,0,0,0|1,0,1]=4 162 B5R0.3 OC(CCl)CN AK123258 [1,1,0,0,0,0|1,0,0]=3 163 B5R0.3 OC[C@@H](O)CN AK-35849 [1,1,0,0,0,0|1,0,0]=3 164 B5R0.3 OC[C@H](O)CN AK-36032 [1,1,0,0,0,0|1,0,0]=3 165 B5R0.3 O[C@H](CCl)CN AK123304 [1,1,0,0,0,0|1,0,0]=3 166 B5R0.4 CC(C)(C)CN AK-64580 [1,1,0,0,0,0|0,0,0]=2 167 B5R0.4 CC(C)(C)ON AK110566 [1,1,0,0,0,0|1,0,0]=3 168 B5R0.4 CC(C)(N)C#N AK-76956 [1,1,0,0,0,0|0,0,2]=4 169 B5R0.4 CC(O)(C)CN AK-37803 [1,1,0,0,0,0|0,0,0]=2 170 B5R0.4 CC(O)(C)CO AK112021 [1,1,0,0,0,0|1,0,0]=3 171 B5R0.4 FC(F)(F)CN AK-80294 [1,1,0,0,0,0|2,0,0]=4 172 B5R0.4 NCC(F)(F)C AK-35117 [1,1,0,0,0,0|1,0,0]=3 173 B5R0.4 NNC(C)(C)C AK113700 [1,1,0,0,0,0|1,0,0]=3 174 B5R0.4 ONC(C)(C)C AK-47440 [1,1,0,0,0,0|2,0,0]=4 175 B5R0.4 ONC(C)(C)C AK118975 [1,1,0,0,0,0|2,0,0]=4 176 B5R0.5 CC(B(O)O)C AK-46096 [1,1,0,0,0,0|2,0,0]=4 177 B5R0.5 CC(C)C(N)=O AK-80490 [1,1,0,0,0,0|0,0,1]=3 178 B5R0.5 C[C@@H](N)C(N)=O AK-34818 [1,1,0,0,0,0|1,0,1]=4 179 B5R0.5 C[C@H](N)C(N)=O AK-46287 [1,1,0,0,0,0|1,0,1]=4 180 B5R0.5 N[C@@H](C(=O)N)C AK-26287 [1,1,0,0,0,0|1,0,1]=4 181 B5R0.2 BrCCCC#N AK110352 [1,1,0,0,0,0|0,0,2]=4 182 B5R0.2 C(CCN)CN AK-46742 [1,1,0,0,0,0|0,0,0]=2 183 B5R0.2 C=CCCCO AK325629 [1,1,0,0,0,0|1,0,1]=4 184 B5R0.2 CNOCCN AK155896 [1,1,0,0,0,0|1,0,0]=3 185 B5R0.2 ClCCCCBr AK105174 [1,1,0,0,0,0|1,0,0]=3 186 B5R0.2 ICCCCCl AK116716 [1,1,0,0,0,0|1,0,0]=3 187 B5R0.2 ICCCCI AK112667 [1,1,0,0,0,0|1,0,0]=3 188 B5R0.2 N#CCCNC AK116969 [1,1,0,0,0,0|0,0,2]=4 189 B5R0.2 N#CCCNN AK129289 [1,1,0,0,0,0|1,0,1]=4 190 B5R0.2 N#CCCOC AK-46138 [1,1,0,0,0,0|0,0,2]=4 191 B5R0.2 NCCCCBr AK-51681 [1,1,0,0,0,0|0,0,0]=2 192 B5R0.2 NOCCCC AK-85835 [1,1,0,0,0,0|0,0,0]=2 193 B5R0.2 OCCCCN AK-58038 [1,1,0,0,0,0|0,0,0]=2 194 B5R0.2 OCCCNC AK112615 [1,1,0,0,0,0|1,0,0]=3 195 B7R0.2 C[C@@H](N)CC(OC)=O AK175410 [0,2,0,0,0,0|1,0,1]=4 196 B7R0.2 N[C@@H](CC(C)C)CO AK-47555 [0,2,0,0,0,0|0,0,0]=2 197 B7R0.2 N[C@H](CC(C)C)CO AK-43973 [0,2,0,0,0,0|0,0,0]=2 198 B7R0.2 O=C(NN)CN(C)C AK-86297 [0,2,0,0,0,0|1,0,1]=4 199 B7R0.2 OCC(OC(C)C)=O AK-48397 [0,2,0,0,0,0|1,0,1]=4 200 B7R0.3 CCCCC(O)CO AK161793 [0,2,0,0,0,0|2,0,0]=4 201 B7R0.3 N[C@@H](CCSC)CO AK-81277 [0,2,0,0,0,0|2,0,0]=4 202 B7R0.3 O=C(OC)CCNC AK-85857 [0,2,0,0,0,0|1,0,1]=4 203 B7R0.5 CC(C)C(=O)CC#N AK-34559 [0,2,0,0,0,0|0,0,2]=4 204 B7R0.5 CC(C)C(OCCl)=O AK163215 [0,2,0,0,0,0|1,0,1]=4 205 B7R0.5 O=C(O)C(N)CCN AK-44002 [0,2,0,0,0,0|1,0,1]=4 206 B7R0.5 O=C(O)C(O)CCN AK-75839 [0,2,0,0,0,0|1,0,1]=4 207 B7R0.5 O=C(O)[C@@H](N)CCN AK-30471 [0,2,0,0,0,0|1,0,1]=4 208 B7R0.5 O=C(O)[C@@H](O)CCN AK-25383 [0,2,0,0,0,0|1,0,1]=4 209 B7R0.7 O=C(OCC)CCN AK-49791 [0,2,0,0,0,0|1,0,1]=4 210 B7R0.10 N[C@@H]([C@@H](C)CC)CO AK-47506 [0,2,0,0,0,0|1,0,0]=3 211 B7R0.10 OC[C@@H](O)[C@@H](O)CO AK128364 [0,2,0,0,0,0|2,0,0]=4 212 B7R0.12 CCN(CC)CCO AK109514 [0,2,0,0,0,0|2,0,0]=4 213 B7R0.12 CCN(CCS)CC AK308969 [0,2,0,0,0,0|2,0,0]=4 214 B7R0.9 CC(C)(N)CC(O)=O AK-40032 [0,2,0,0,0,0|1,0,1]=4 215 B7R0.9 NC(CC(=O)O)(C)C AK-35892 [0,2,0,0,0,0|1,0,1]=4 216 B7R0.9 NC(OC(C)(C)C)=O AK-40118 [0,2,0,0,0,0|1,0,1]=4 217 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [0,2,0,0,0,0|1,0,1]=4 218 B7R0.16 CC(C)C(N)C(C)C AK167760 [0,2,0,0,0,0|1,0,0]=3 219 B7R0.16 CC(C)C(O)C(O)=O AK140040 [0,2,0,0,0,0|1,0,1]=4 220 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [0,2,0,0,0,0|1,0,1]=4 221 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [0,2,0,0,0,0|1,0,1]=4 222 B7R0.16 N[C@@H]([C@H](O)C)C(N)=O AK-81288 [0,2,0,0,0,0|1,0,1]=4 223 B7R0.16 N[C@H](C(C)C)C(N)=O AK-49356 [0,2,0,0,0,0|0,0,1]=3 224 B7R0.16 [C@H](N)(C(C)C)C(N)=O AK-81293 [0,2,0,0,0,0|0,0,1]=3 225 B7R0.14 CC(C)(O)C(NN)=O AK-98279 [0,2,0,0,0,0|1,0,1]=4 226 B7R0.14 N[C@@H](C(C)(C)C)CO AK-41272 [0,2,0,0,0,0|1,0,0]=3 227 B7R0.14 N[C@H](C(C)(C)C)CO AK-45084 [0,2,0,0,0,0|1,0,0]=3 228 B7R0.15 CC(C)C(CC)CO AK-40568 [0,2,0,0,0,0|1,0,0]=3 229 B7R0.4 CC(O)CNCCO AK142435 [0,2,0,0,0,0|2,0,0]=4 230 B7R0.4 CN(C)CCCC#N AK-59094 [0,2,0,0,0,0|1,0,1]=4 231 B7R0.6 C[S+](CCC(O)=O)C AK114711 [0,2,0,0,0,0|2,0,0]=4 232 B7R0.6 O=C(O)CCN(C)C AK-33348 [0,2,0,0,0,0|2,0,0]=4 233 B7R0.8 CCCC[N+](C)(C)C AK-59431 [0,2,0,0,0,0|2,0,0]=4 234 B5R1.2 FC1CNC1 AK-35869 [1,0,0,1,0,0|1,0,0]=3 235 B5R1.2 IC1COC1 AK115961 [1,0,0,1,0,0|2,0,0]=4 236 B5R1.2 NC1CNC1 AK-32674 [1,0,0,1,0,0|1,0,0]=3 237 B5R1.2 NC1COC1 AK-49035 [1,0,0,1,0,0|2,0,0]=4 238 B5R1.2 NC1COC1 AK122281 [1,0,0,1,0,0|2,0,0]=4 239 B5R1.2 O=C1CNC1 AK-59488 [1,0,0,1,0,0|1,0,1]=4 240 B5R1.2 OC1CNC1 AK-25536 [1,0,0,1,0,0|1,0,0]=3 241 B5R1.2 OC1COC1 AK-32210 [1,0,0,1,0,0|2,0,0]=4 242 B5R1.3 CNC1CC1 AK-50625 [1,0,0,1,0,0|1,0,0]=3 243 B5R1.3 NNC1CC1 AK-77851 [1,0,0,1,0,0|1,0,0]=3 244 B5R1.4 N[C@H]1[C@H](F)C1 AK184204 [1,0,0,1,0,0|1,0,0]=3 245 B5R1.4 N[C@H]1[C@H](N)C1 AK-67653 [1,0,0,1,0,0|1,0,0]=3 246 B5R1.5 NC1(C)CC1 AK-51148 [1,0,0,1,0,0|1,0,0]=3 247 B5R1.1 N1CC=CC1 AK-35945 [1,0,0,1,0,0|0,0,2]=4 248 B5R1.1 S1CNCC1 AK340267 [1,0,0,1,0,0|1,0,0]=3 249 B7R1.1 BrCC1CCCC1 AK-88361 [0,1,0,1,0,0|1,0,0]=3 250 B7R1.1 BrCC1CCOC1 AK-51697 [0,1,0,1,0,0|1,0,0]=3 251 B7R1.1 C(C1CCCC1)O AK-46653 [0,1,0,1,0,0|1,0,0]=3 252 B7R1.1 CC[C@H]1NCCC1 AK131266 [0,1,0,1,0,0|2,0,0]=4 253 B7R1.1 CNC1COCC1 AK-48592 [0,1,0,1,0,0|1,0,0]=3 254 B7R1.1 COC1CNCC1 AK-33180 [0,1,0,1,0,0|0,0,0]=2 255 B7R1.1 CO[C@@H]1CNCC1 AK-36107 [0,1,0,1,0,0|0,0,0]=2 256 B7R1.1 CO[C@H]1CNCC1 AK-35279 [0,1,0,1,0,0|0,0,0]=2 257 B7R1.1 N#CC1CCNC1 AK-85980 [0,1,0,1,0,0|0,0,1]=3 258 B7R1.1 N#C[C@@H]1CNCC1 AK171889 [0,1,0,1,0,0|0,0,1]=3 259 B7R1.1 NCC1CCCC1 AK-27938 [0,1,0,1,0,0|1,0,0]=3 260 B7R1.1 NCC1CCOC1 AK-33831 [0,1,0,1,0,0|1,0,0]=3 261 B7R1.1 NCC1COCC1 AK-50648 [0,1,0,1,0,0|1,0,0]=3 262 B7R1.1 NCC1NCCC1 AK-26146 [0,1,0,1,0,0|2,0,0]=4 263 B7R1.1 NC[C@@H]1NCCC1 AK110323 [0,1,0,1,0,0|2,0,0]=4 264 B7R1.1 NC[C@H]1NCCC1 AK-48661 [0,1,0,1,0,0|2,0,0]=4 265 B7R1.1 NNC1CCCC1 AK-44319 [0,1,0,1,0,0|2,0,0]=4 266 B7R1.1 OCC1CC=CC1 AK-48070 [0,1,0,1,0,0|1,0,1]=4 267 B7R1.1 OCC1CCCN1 AK-40306 [0,1,0,1,0,0|2,0,0]=4 268 B7R1.1 OCC1CNCC1 AK-26048 [0,1,0,1,0,0|0,0,0]=2 269 B7R1.1 OCC1CNCC1 AK-38963 [0,1,0,1,0,0|0,0,0]=2 270 B7R1.1 OCC1CNCC1 AK105115 [0,1,0,1,0,0|0,0,0]=2 271 B7R1.1 OCC1COCC1 AK-51698 [0,1,0,1,0,0|1,0,0]=3 272 B7R1.1 OCC1OCCC1 AK106959 [0,1,0,1,0,0|2,0,0]=4 273 B7R1.1 OCC1OCOC1 AK112875 [0,1,0,1,0,0|2,0,0]=4 274 B7R1.1 OC[C@@H]1CNCC1 AK-81401 [0,1,0,1,0,0|0,0,0]=2 275 B7R1.1 OC[C@@H]1NCCC1 AK-44186 [0,1,0,1,0,0|2,0,0]=4 276 B7R1.1 OC[C@H]1CNCC1 AK-32836 [0,1,0,1,0,0|0,0,0]=2 277 B7R1.1 OC[C@H]1CNCC1 AK108367 [0,1,0,1,0,0|0,0,0]=2 278 B7R1.1 OC[C@H]1COCC1 AK129134 [0,1,0,1,0,0|1,0,0]=3 279 B7R1.1 OC[C@H]1NCCC1 AK-46693 [0,1,0,1,0,0|2,0,0]=4 280 B7R1.2 CN1CCC(Br)C1 AK-43626 [0,1,0,1,0,0|1,0,0]=3 281 B7R1.2 CN1C[C@H](O)CC1 AK-44894 [0,1,0,1,0,0|1,0,0]=3 282 B7R1.2 N[C@@H]1CC[C@H](O)C1 AK105087 [0,1,0,1,0,0|1,0,0]=3 283 B7R1.2 N[C@@H]1CN(C)CC1 AK149723 [0,1,0,1,0,0|1,0,0]=3 284 B7R1.2 N[C@@H]1COC(C1)=O AK-41710 [0,1,0,1,0,0|1,0,1]=4 285 B7R1.2 N[C@H]1COC(C1)=O AK-43928 [0,1,0,1,0,0|1,0,1]=4 286 B7R1.2 N[C@H]1C[C@H](N)CC1 AK146331 [0,1,0,1,0,0|1,0,0]=3 287 B7R1.2 N[C@H]1C[C@H](O)CC1 AK-65339 [0,1,0,1,0,0|1,0,0]=3 288 B7R1.2 O=C1NCC(O)C1 AK-64271 [0,1,0,1,0,0|1,0,1]=4 289 B7R1.2 O=C1NC[C@@H](N)C1 AK159176 [0,1,0,1,0,0|1,0,1]=4 290 B7R1.2 O=C1NC[C@H](O)C1 AK-34216 [0,1,0,1,0,0|1,0,1]=4 291 B7R1.2 O=C1OC(C)CC1 AK117314 [0,1,0,1,0,0|2,0,0]=4 292 B7R1.2 OC1CC(N)CC1 AK-64395 [0,1,0,1,0,0|1,0,0]=3 293 B7R1.2 OC1CN(C)CC1 AK-29830 [0,1,0,1,0,0|1,0,0]=3 294 B7R1.2 O[C@@H]1CN(C)CC1 AK-44893 [0,1,0,1,0,0|1,0,0]=3 295 B7R1.2 O[C@@H]1CNC(=O)C1 AK-36094 [0,1,0,1,0,0|1,0,1]=4 296 B7R1.2 O[C@@H]1C[C@@H](N)CC1 AK122534 [0,1,0,1,0,0|1,0,0]=3 297 B7R1.3 BrC1CCCCC1 AK-77686 [0,1,0,1,0,0|2,0,0]=4 298 B7R1.3 BrC1CCNCC1 AK-47522 [0,1,0,1,0,0|1,0,0]=3 299 B7R1.3 BrC1CCOCC1 AK-29943 [0,1,0,1,0,0|2,0,0]=4 300 B7R1.3 C1C(=O)CCNC1 AK-46400 [0,1,0,1,0,0|1,0,1]=4 301 B7R1.3 C1C(CCOC1)N AK-25779 [0,1,0,1,0,0|2,0,0]=4 302 B7R1.3 C1CC(CCO1)O AK-25581 [0,1,0,1,0,0|2,0,0]=4 303 B7R1.3 CC1CNCCO1 AK100672 [0,1,0,1,0,0|0,0,0]=2 304 B7R1.3 CC1NCCOC1 AK-35119 [0,1,0,1,0,0|1,0,0]=3 305 B7R1.3 C[C@@H]1CNCCC1 AK141528 [0,1,0,1,0,0|0,0,0]=2 306 B7R1.3 C[C@@H]1CNCCO1 AK-59893 [0,1,0,1,0,0|0,0,0]=2 307 B7R1.3 C[C@@H]1NCCOC1 AK-29208 [0,1,0,1,0,0|1,0,0]=3 308 B7R1.3 C[C@@H]1NCCOC1 AK-50492 [0,1,0,1,0,0|1,0,0]=3 309 B7R1.3 C[C@H]1CNCCC1 AK-93998 [0,1,0,1,0,0|0,0,0]=2 310 B7R1.3 C[C@H]1CNCCO1 AK-42092 [0,1,0,1,0,0|0,0,0]=2 311 B7R1.3 C[C@H]1NCCNC1 AK-32235 [0,1,0,1,0,0|0,0,0]=2 312 B7R1.3 C[C@H]1NCCOC1 AK-39747 [0,1,0,1,0,0|1,0,0]=3 313 B7R1.3 C[C@H]1NCCOC1 AK-50489 [0,1,0,1,0,0|1,0,0]=3 314 B7R1.3 ClC1CCNCC1 AK-26089 [0,1,0,1,0,0|1,0,0]=3 315 B7R1.3 IC1CCOCC1 AK-29944 [0,1,0,1,0,0|2,0,0]=4 316 B7R1.3 N1[C@H](CNCC1)C AK-46798 [0,1,0,1,0,0|0,0,0]=2 317 B7R1.3 NC1CCSCC1 AK-77885 [0,1,0,1,0,0|2,0,0]=4 318 B7R1.3 NC1CNCCC1 AK-33202 [0,1,0,1,0,0|1,0,0]=3 319 B7R1.3 N[C@@H]1CNCCC1 AK-50142 [0,1,0,1,0,0|1,0,0]=3 320 B7R1.3 N[C@@H]1COCCC1 AK-77753 [0,1,0,1,0,0|2,0,0]=4 321 B7R1.3 N[C@H]1CCCNC1 AK-34730 [0,1,0,1,0,0|1,0,0]=3 322 B7R1.3 N[C@H]1CNCCC1 AK-33065 [0,1,0,1,0,0|1,0,0]=3 323 B7R1.3 N[C@H]1CNCCC1 AK-34731 [0,1,0,1,0,0|1,0,0]=3 324 B7R1.3 N[C@H]1COCCC1 AK-77571 [0,1,0,1,0,0|2,0,0]=4 325 B7R1.3 O1CCCC(C1)O AK-32117 [0,1,0,1,0,0|2,0,0]=4 326 B7R1.3 O=C1CNCCC1 AK-38925 [0,1,0,1,0,0|1,0,1]=4 327 B7R1.3 O=C1CNCCC1 AK-64363 [0,1,0,1,0,0|1,0,1]=4 328 B7R1.3 O=C1NCCNC1 AK-26132 [0,1,0,1,0,0|1,0,1]=4 329 B7R1.3 OC1CCNCC1 AK-46522 [0,1,0,1,0,0|1,0,0]=3 330 B7R1.3 OC1CCNCC1 AK-80456 [0,1,0,1,0,0|1,0,0]=3 331 B7R1.3 OC1COCOC1 AK-85976 [0,1,0,1,0,0|2,0,0]=4 332 B7R1.3 O[C@@H]1CCCNC1 AK-29918 [0,1,0,1,0,0|1,0,0]=3 333 B7R1.3 O[C@H]1CCCNC1 AK-29273 [0,1,0,1,0,0|1,0,0]=3 334 B7R1.4 CC1CSCC1=O AK104742 [0,1,0,1,0,0|1,0,1]=4 335 B7R1.4 N[C@@H]1CCC[C@H]1O AK-27349 [0,1,0,1,0,0|2,0,0]=4 336 B7R1.4 N[C@@H]1CCC[C@H]1O AK-36104 [0,1,0,1,0,0|2,0,0]=4 337 B7R1.4 N[C@H]1CCC[C@@H]1O AK-24345 [0,1,0,1,0,0|2,0,0]=4 338 B7R1.4 N[C@H]1CCC[C@H]1O AK-33189 [0,1,0,1,0,0|2,0,0]=4 339 B7R1.4 N[C@H]1COC[C@H]1N AK-86692 [0,1,0,1,0,0|2,0,0]=4 340 B7R1.4 N[C@H]1[C@H](N)CCC1 AK549107 [0,1,0,1,0,0|2,0,0]=4 341 B7R1.4 O=C1NCCN1C AK-78526 [0,1,0,1,0,0|1,0,1]=4 342 B7R1.4 O=C1NCC[C@@H]1O AK-39196 [0,1,0,1,0,0|1,0,1]=4 343 B7R1.4 O=C1NCC[C@H]1N AK-43088 [0,1,0,1,0,0|1,0,1]=4 344 B7R1.4 O=C1NCC[C@H]1O AK-39107 [0,1,0,1,0,0|1,0,1]=4 345 B7R1.4 OC1C(N)CCC1 AK-50447 [0,1,0,1,0,0|2,0,0]=4 346 B7R1.4 OC1CCNC1=O AK-39164 [0,1,0,1,0,0|1,0,1]=4 347 B7R1.4 O[C@@H]1[C@H](N)CCC1 AK-34210 [0,1,0,1,0,0|2,0,0]=4 348 B7R1.4 O[C@H]1CNC[C@@H]1O AK-50228 [0,1,0,1,0,0|1,0,0]=3 349 B7R1.4 O[C@H]1CNC[C@H]1O AK142193 [0,1,0,1,0,0|1,0,0]=3 350 B7R1.4 O[C@H]1COC[C@@H]1N AK129339 [0,1,0,1,0,0|2,0,0]=4 351 B7R1.4 O[C@H]1[C@H](N)CCC1 AK327767 [0,1,0,1,0,0|2,0,0]=4 352 B7R1.6 CCOC1CNC1 AK-71516 [0,1,0,1,0,0|2,0,0]=4 353 B7R1.6 CCOC1CNC1 AK-92383 [0,1,0,1,0,0|2,0,0]=4 354 B7R1.6 COCC1CNC1 AK-40838 [0,1,0,1,0,0|2,0,0]=4 355 B7R1.6 OCCN1CCC1 AK116274 [0,1,0,1,0,0|2,0,0]=4 356 B7R1.10 N[C@H]1C[C@H](OC)C1 AK171868 [0,1,0,1,0,0|0,0,0]=2 357 B7R1.10 O=C1CC(CBr)C1 AK135042 [0,1,0,1,0,0|1,0,1]=4 358 B7R1.25 C(C1(COC1)C)O AK-27014 [0,1,0,1,0,0|2,0,0]=4 359 B7R1.25 CC1(CBr)COC1 AK-77190 [0,1,0,1,0,0|2,0,0]=4 360 B7R1.25 NCC1(C)COC1 AK-46160 [0,1,0,1,0,0|2,0,0]=4 361 B7R1.16 NC1CC(F)(F)C1 AK-77524 [0,1,0,1,0,0|1,0,0]=3 362 B7R1.16 O[C@@]1(C)C[C@@H](N)C1 AK188530 [0,1,0,1,0,0|0,0,0]=2 363 B7R1.18 C1(CCC1)C(C)O AK-39885 [0,1,0,1,0,0|2,0,0]=4 364 B7R1.18 CN(C)C1CNC1 AK-85769 [0,1,0,1,0,0|1,0,0]=3 365 B7R1.7 BrCC#CC1CC1 AK187661 [0,1,0,1,0,0|1,0,1]=4 366 B7R1.14 CC1(C)NCCC1 AK-76555 [0,1,0,1,0,0|0,0,0]=2 367 B7R1.14 CC1(C)SCCN1 AK-33914 [0,1,0,1,0,0|0,0,0]=2 368 B7R1.14 CC1(O)CCNC1 AK-41154 [0,1,0,1,0,0|0,0,0]=2 369 B7R1.14 CC1(O)CCNC1 AK100495 [0,1,0,1,0,0|0,0,0]=2 370 B7R1.14 FC1(F)CNCC1 AK-29913 [0,1,0,1,0,0|1,0,0]=3 371 B7R2.11 N12CN(CC1)C2 AK150789 [0,0,0,2,0,0|1,0,0]=3 372 B7R2.13 C12CNCC1C2 AK-38211 [0,0,0,2,0,0|0,0,0]=2 373 B7R2.13 C12COCC1O2 AK-68770 [0,0,0,2,0,0|2,0,0]=4 374 B7R2.5 NC12CC(C1)C2 AK165153 [0,0,0,2,0,0|0,0,0]=2