0 B5R0.1 CC(N)CCO AK-81869 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.1 CN(CCBr)C AK-35597 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.1 C[C@@H](N)CC#N AK203337 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.1 C[C@@H](N)CCC AK608015 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.1 C[C@@H](N)CCO AK-41725 [0,0,0,0,0,0|1,0,2]=3 5 B5R0.1 C[C@@H](N)COC AK-72611 [0,0,0,0,0,0|3,0,0]=3 6 B5R0.1 C[C@@H](O)CCO AK-86774 [0,0,0,0,0,0|1,0,2]=3 7 B5R0.1 C[C@H](N)CC#N AK173140 [0,0,0,0,0,0|2,0,1]=3 8 B5R0.1 C[C@H](N)CCC AK171191 [0,0,0,0,0,0|2,0,1]=3 9 B5R0.1 C[C@H](N)CCO AK-41726 [0,0,0,0,0,0|1,0,2]=3 10 B5R0.1 NOCC(C)=C AK550273 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.1 NOCC(C)C AK-83418 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.1 O=CCN(C)C AK136086 [0,0,0,0,0,0|1,0,0]=1 13 B5R0.1 O=CCN(C)C AK172998 [0,0,0,0,0,0|1,0,0]=1 14 B4R0.1 C(N)C(=O)C AK-42698 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 CC(C)ON AK-81639 [1,0,0,0,0,0|2,0,0]=3 16 B4R0.1 CC(NN)C AK-46728 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.1 C[C@@H](N)CO AK-46726 [1,0,0,0,0,0|1,0,1]=3 18 B4R0.1 C[C@@H](O)CCl AK-73033 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.1 C[C@@H](O)CN AK-76466 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 C[C@@H](O)CO AK158454 [1,0,0,0,0,0|1,0,1]=3 21 B4R0.1 C[C@H](N)C#C AK167739 [1,0,0,0,0,0|1,0,2]=4 22 B4R0.1 C[C@H](N)CN AK-51561 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.1 C[C@H](O)CN AK-72977 [1,0,0,0,0,0|2,0,0]=3 24 B4R0.1 C[C@H](O)CO AK111153 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.1 NC(C)CO AK-46466 [1,0,0,0,0,0|1,0,1]=3 26 B4R0.1 ONC(C)C AK117015 [1,0,0,0,0,0|1,0,1]=3 27 B4R0.2 BrCCNC AK153488 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.2 C#CCCN AK-81795 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.2 C(Br)CCN AK-73071 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.2 C=CCCN AK165308 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.2 C=CC[Pd]Cl AK327212 [1,0,0,0,0,0|3,0,0]=4 32 B4R0.2 ClCCNC AK123132 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.2 ICCCI AK126057 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.2 N#CCNC AK-46627 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.2 NCCCCl AK164441 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.2 NNCCC AK-76893 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.2 NNCCO AK-41264 [1,0,0,0,0,0|3,0,0]=4 38 B4R0.2 NOCC=C AK208821 [1,0,0,0,0,0|3,0,0]=4 39 B4R0.2 NOCCN AK-72573 [1,0,0,0,0,0|3,0,0]=4 40 B4R0.2 OCCCBr AK-77055 [1,0,0,0,0,0|1,0,2]=4 41 B6R0.1 C=CC[C@@H](N)CO AK684514 [0,1,0,0,0,0|2,0,0]=3 42 B6R0.1 CCC[C@H](N)CO AK-81386 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.1 N#CC[C@H](O)CCl AK-33074 [0,1,0,0,0,0|2,0,1]=4 44 B6R0.1 OCC(O)CNC AK-68394 [0,1,0,0,0,0|3,0,0]=4 45 B6R0.2 C(C(=O)O)N(C)C AK-41194 [0,1,0,0,0,0|1,0,0]=2 46 B6R0.2 CC(C)CB(O)O AK-26354 [0,1,0,0,0,0|1,0,1]=3 47 B6R0.2 CC(C)NC(C)C AK101661 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.2 CC(NC(C)C)=O AK-86542 [0,1,0,0,0,0|1,0,0]=2 49 B6R0.2 CC(\C=C(N)\C)=O AK-39642 [0,1,0,0,0,0|1,0,2]=4 50 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [0,1,0,0,0,0|1,0,0]=2 51 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [0,1,0,0,0,0|1,0,0]=2 52 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [0,1,0,0,0,0|1,0,0]=2 53 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [0,1,0,0,0,0|1,0,0]=2 54 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [0,1,0,0,0,0|1,0,0]=2 55 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [0,1,0,0,0,0|1,0,0]=2 56 B6R0.2 C\C(C)=C\C(O)=O AK-65194 [0,1,0,0,0,0|0,0,2]=3 57 B6R0.2 NC(C)CC(C)C AK205814 [0,1,0,0,0,0|1,0,1]=3 58 B6R0.2 O=C([O-])C[S+](C)C AK543883 [0,1,0,0,0,0|1,0,0]=2 59 B6R0.2 OC(=O)CC(O)=O AK-98172 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.2 S=C(N)CN(C)C AK-74196 [0,1,0,0,0,0|1,1,0]=3 61 B6R0.3 C(C(C(C)C)N)O AK-46643 [0,1,0,0,0,0|0,0,2]=3 62 B6R0.3 CC(C)C(N)CO AK-62680 [0,1,0,0,0,0|0,0,2]=3 63 B6R0.3 CC(C)\C(N)=N\O AK117017 [0,1,0,0,0,0|1,0,2]=4 64 B6R0.3 C[C@@H](O)[C@H](N)CO AK-61256 [0,1,0,0,0,0|1,0,2]=4 65 B6R0.3 C[C@H](O)[C@@H](N)CO AK-81264 [0,1,0,0,0,0|1,0,2]=4 66 B6R0.3 [C@@H](N)(C(C)C)CO AK-46511 [0,1,0,0,0,0|0,0,2]=3 67 B6R0.4 CC(C)NCCCl AK110294 [0,1,0,0,0,0|1,0,1]=3 68 B6R0.4 CC(C)OCCBr AK110255 [0,1,0,0,0,0|1,0,1]=3 69 B6R0.4 CN(C)CCCBr AK-35747 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.4 CN(C)CCCCl AK-25287 [0,1,0,0,0,0|2,0,1]=4 71 B6R0.4 CN(C)CCCCl AK113440 [0,1,0,0,0,0|2,0,1]=4 72 B6R0.4 CN(CCNC)C AK-64867 [0,1,0,0,0,0|2,0,1]=4 73 B6R0.5 CC(C)(N)CCO AK146046 [0,1,0,0,0,0|0,0,2]=3 74 B6R0.5 ClCC[N+](C)(C)C AK115994 [0,1,0,0,0,0|2,0,1]=4 75 B6R1.2 C1C(COC1)O AK-46125 [0,0,0,1,0,0|1,0,2]=4 76 B6R1.2 CC1CNCC1 AK-46149 [0,0,0,1,0,0|1,0,1]=3 77 B6R1.2 C[C@@H]1CCCN1 AK-28779 [0,0,0,1,0,0|2,0,1]=4 78 B6R1.2 C[C@@H]1CNCC1 AK-45142 [0,0,0,1,0,0|1,0,1]=3 79 B6R1.2 FC1CNCC1 AK-38962 [0,0,0,1,0,0|2,0,1]=4 80 B6R1.2 F[C@@H]1CCNC1 AK-30244 [0,0,0,1,0,0|2,0,1]=4 81 B6R1.2 F[C@H]1CCNC1 AK-32303 [0,0,0,1,0,0|2,0,1]=4 82 B6R1.2 IC1COCC1 AK162325 [0,0,0,1,0,0|1,0,2]=4 83 B6R1.2 I[C@H]1COCC1 AK170642 [0,0,0,1,0,0|1,0,2]=4 84 B6R1.2 N1CCC(O)C1 AK-27184 [0,0,0,1,0,0|2,0,1]=4 85 B6R1.2 N1[C@@H](C)CCC1 AK-30035 [0,0,0,1,0,0|2,0,1]=4 86 B6R1.2 NC1CC=CC1 AK-44792 [0,0,0,1,0,0|2,0,0]=3 87 B6R1.2 NC1CNCC1 AK-24781 [0,0,0,1,0,0|2,0,1]=4 88 B6R1.2 NC1COCC1 AK-25569 [0,0,0,1,0,0|1,0,2]=4 89 B6R1.2 N[C@@H]1CNCC1 AK-46300 [0,0,0,1,0,0|2,0,1]=4 90 B6R1.2 N[C@@H]1COCC1 AK-32266 [0,0,0,1,0,0|1,0,2]=4 91 B6R1.2 N[C@H]1CNCC1 AK-47751 [0,0,0,1,0,0|2,0,1]=4 92 B6R1.2 N[C@H]1CNCC1 AK-80471 [0,0,0,1,0,0|2,0,1]=4 93 B6R1.2 O1CC[C@H](C1)N AK-32944 [0,0,0,1,0,0|1,0,2]=4 94 B6R1.2 OC1CNCC1 AK-53403 [0,0,0,1,0,0|2,0,1]=4 95 B6R1.2 OC1CNCC1 AK134933 [0,0,0,1,0,0|2,0,1]=4 96 B6R1.2 O[C@@H]1CCNC1 AK-32737 [0,0,0,1,0,0|2,0,1]=4 97 B6R1.2 O[C@@H]1CCOC1 AK-36591 [0,0,0,1,0,0|1,0,2]=4 98 B6R1.2 O[C@@H]1CNCC1 AK-32613 [0,0,0,1,0,0|2,0,1]=4 99 B6R1.2 O[C@@H]1CNCC1 AK-33013 [0,0,0,1,0,0|2,0,1]=4 100 B6R1.2 O[C@H]1CCOC1 AK-36590 [0,0,0,1,0,0|1,0,2]=4 101 B6R1.2 O[C@H]1CNCC1 AK-25701 [0,0,0,1,0,0|2,0,1]=4 102 B6R1.3 NCCC1CC1 AK-88169 [0,0,0,1,0,0|1,0,1]=3 103 B6R1.3 NOCC1CC1 AK110167 [0,0,0,1,0,0|2,0,0]=3 104 B6R1.3 OCCN1CC1 AK-85970 [0,0,0,1,0,0|1,0,2]=4 105 B6R1.5 NC1CC(=O)C1 AK-41683 [0,0,0,1,0,0|1,0,0]=2 106 B6R1.5 NC1CC(C)C1 AK131965 [0,0,0,1,0,0|1,0,1]=3 107 B6R1.5 O[C@H]1C[C@@H](N)C1 AK-39775 [0,0,0,1,0,0|1,0,2]=4 108 B6R1.5 O[C@H]1C[C@H](N)C1 AK-76970 [0,0,0,1,0,0|1,0,2]=4 109 B6R1.10 CC1(C)CNC1 AK139188 [0,0,0,1,0,0|2,0,0]=3 110 B6R1.10 NC1(C)CCC1 AK117597 [0,0,0,1,0,0|2,0,1]=4 111 B6R1.10 NC1(C)COC1 AK-57022 [0,0,0,1,0,0|3,0,0]=4 112 B6R1.10 OC1(C)CNC1 AK142848 [0,0,0,1,0,0|3,0,0]=4 113 B6R1.10 OC1(C)COC1 AK112914 [0,0,0,1,0,0|3,0,0]=4 114 B6R1.11 CC(N)C1CC1 AK-59911 [0,0,0,1,0,0|2,0,1]=4 115 B6R1.11 C[C@H](N)C1CC1 AK166914 [0,0,0,1,0,0|2,0,1]=4 116 B3R0.1 C(N)CBr AK-41589 [2,0,0,0,0,0|2,0,0]=4 117 B3R0.1 CCNC AK325076 [2,0,0,0,0,0|1,0,1]=4 118 B3R0.1 FCCN AK-45730 [2,0,0,0,0,0|2,0,0]=4 119 B3R0.1 NOCC AK-45000 [2,0,0,0,0,0|2,0,0]=4 120 B3R0.1 ONCC AK162979 [2,0,0,0,0,0|1,0,1]=4 121 B3R0.2 CC(N)=O AK-97258 [2,0,0,0,0,0|1,0,1]=4 122 B3R0.2 CC(O)=O AK-76644 [2,0,0,0,0,0|1,0,1]=4 123 B3R0.2 CC(O)=O AK111414 [2,0,0,0,0,0|1,0,1]=4 124 B3R0.2 CC([O-])=O AK-98692 [2,0,0,0,0,0|1,0,1]=4 125 B5R0.3 C(C(CN)O)N AK-49066 [1,1,0,0,0,0|2,0,0]=4 126 B5R0.3 C=C[C@H](N)CO AK-78923 [1,1,0,0,0,0|1,0,1]=4 127 B5R0.3 CC(CCl)CBr AK112650 [1,1,0,0,0,0|1,0,0]=3 128 B5R0.3 CCC(N)CO AK-57405 [1,1,0,0,0,0|1,0,1]=4 129 B5R0.3 CC[C@@H](O)CO AK110229 [1,1,0,0,0,0|1,0,1]=4 130 B5R0.3 CC[C@H](N)CO AK-86460 [1,1,0,0,0,0|1,0,1]=4 131 B5R0.3 CC[C@H](O)CO AK110230 [1,1,0,0,0,0|1,0,1]=4 132 B5R0.3 C[C@@H](OC)CN AK153940 [1,1,0,0,0,0|1,0,0]=3 133 B5R0.3 NOC(C=C)C AK550274 [1,1,0,0,0,0|1,0,1]=4 134 B5R0.3 O=C[C@H](O)CO AK122382 [1,1,0,0,0,0|1,0,0]=3 135 B5R0.3 OC(CCl)CN AK123258 [1,1,0,0,0,0|2,0,0]=4 136 B5R0.3 OC[C@@H](O)CN AK-35849 [1,1,0,0,0,0|1,0,1]=4 137 B5R0.3 OC[C@H](O)CN AK-36032 [1,1,0,0,0,0|1,0,1]=4 138 B5R0.3 O[C@H](CCl)CN AK123304 [1,1,0,0,0,0|2,0,0]=4 139 B5R0.4 CC(C)(C)CN AK-64580 [1,1,0,0,0,0|1,0,0]=3 140 B5R0.4 CC(C)(C)ON AK110566 [1,1,0,0,0,0|2,0,0]=4 141 B5R0.4 CC(C)(N)C#N AK-76956 [1,1,0,0,0,0|1,0,1]=4 142 B5R0.4 CC(O)(C)CN AK-37803 [1,1,0,0,0,0|1,0,0]=3 143 B5R0.4 CC(O)(C)CO AK112021 [1,1,0,0,0,0|0,0,1]=3 144 B5R0.4 NCC(F)(F)C AK-35117 [1,1,0,0,0,0|2,0,0]=4 145 B5R0.4 NNC(C)(C)C AK113700 [1,1,0,0,0,0|2,0,0]=4 146 B5R0.4 ONC(C)(C)C AK-47440 [1,1,0,0,0,0|1,0,1]=4 147 B5R0.4 ONC(C)(C)C AK118975 [1,1,0,0,0,0|1,0,1]=4 148 B5R0.5 CC(B(O)O)C AK-46096 [1,1,0,0,0,0|1,0,1]=4 149 B5R0.5 CC(C)C(N)=O AK-80490 [1,1,0,0,0,0|0,0,0]=2 150 B5R0.5 CC(O)C([O-])=O AK114515 [1,1,0,0,0,0|1,0,0]=3 151 B5R0.5 C[C@@H](N)C(N)=O AK-34818 [1,1,0,0,0,0|1,0,0]=3 152 B5R0.5 C[C@@H](N)C(O)=O AK-47635 [1,1,0,0,0,0|1,0,0]=3 153 B5R0.5 C[C@H](N)C(N)=O AK-46287 [1,1,0,0,0,0|1,0,0]=3 154 B5R0.5 C[C@H](O)C([O-])=O AK121770 [1,1,0,0,0,0|1,0,0]=3 155 B5R0.5 N[C@@H](C(=O)N)C AK-26287 [1,1,0,0,0,0|1,0,0]=3 156 B5R0.5 N[C@@H](C)C(O)=O AK-49082 [1,1,0,0,0,0|1,0,0]=3 157 B5R0.5 N[C@@H](C)C(O)=O AK650445 [1,1,0,0,0,0|1,0,0]=3 158 B5R0.5 O=C([O-])C(Cl)Cl AK161750 [1,1,0,0,0,0|2,0,0]=4 159 B5R0.2 BrCCCC#N AK110352 [1,1,0,0,0,0|1,0,1]=4 160 B5R0.2 C(CCN)CN AK-46742 [1,1,0,0,0,0|1,0,1]=4 161 B5R0.2 C=CCCCO AK325629 [1,1,0,0,0,0|1,0,0]=3 162 B5R0.2 ClCCCCBr AK105174 [1,1,0,0,0,0|1,0,1]=4 163 B5R0.2 ICCCCCl AK116716 [1,1,0,0,0,0|1,0,1]=4 164 B5R0.2 ICCCCI AK112667 [1,1,0,0,0,0|1,0,1]=4 165 B5R0.2 N#CCCNC AK116969 [1,1,0,0,0,0|1,0,1]=4 166 B5R0.2 N#CCCOC AK-46138 [1,1,0,0,0,0|1,0,1]=4 167 B5R0.2 NCCCCBr AK-51681 [1,1,0,0,0,0|1,0,1]=4 168 B5R0.2 NOCCCC AK-85835 [1,1,0,0,0,0|0,0,2]=4 169 B5R0.2 OCCCCN AK-58038 [1,1,0,0,0,0|0,0,2]=4 170 B5R0.2 OCCCNC AK112615 [1,1,0,0,0,0|0,0,2]=4 171 B7R0.2 CCC(N)CC(O)=O AK-45971 [0,2,0,0,0,0|1,0,0]=3 172 B7R0.2 CC[C@@H](N)CC(O)=O AK131267 [0,2,0,0,0,0|1,0,0]=3 173 B7R0.2 CC[C@H](N)CC(O)=O AK548217 [0,2,0,0,0,0|1,0,0]=3 174 B7R0.2 CN(C)C=C(C)C=O AK-79155 [0,2,0,0,0,0|1,0,1]=4 175 B7R0.2 C[C@@H](N)CC(OC)=O AK175410 [0,2,0,0,0,0|1,0,0]=3 176 B7R0.2 C[C@@H](O)CC(OC)=O AK-54453 [0,2,0,0,0,0|1,0,0]=3 177 B7R0.2 C[C@H](O)CC(OC)=O AK-48318 [0,2,0,0,0,0|1,0,0]=3 178 B7R0.2 N[C@@H](CC(C)C)CO AK-47555 [0,2,0,0,0,0|0,0,2]=4 179 B7R0.2 N[C@@H](CO)CC(O)=O AK-23884 [0,2,0,0,0,0|1,0,0]=3 180 B7R0.2 N[C@H](CC(C)C)CO AK-43973 [0,2,0,0,0,0|0,0,2]=4 181 B7R0.2 O=C(NN)CN(C)C AK-86297 [0,2,0,0,0,0|1,0,0]=3 182 B7R0.2 O=C(O)CC(OC)=O AK-77136 [0,2,0,0,0,0|1,0,1]=4 183 B7R0.2 O=C(O)C[C@H](N)CO AK-72526 [0,2,0,0,0,0|1,0,0]=3 184 B7R0.2 O=C(OC)CC(N)=O AK127795 [0,2,0,0,0,0|1,0,1]=4 185 B7R0.2 OCC(OC(C)C)=O AK-48397 [0,2,0,0,0,0|1,0,0]=3 186 B7R0.3 COC(=O)CNC=O AK111067 [0,2,0,0,0,0|1,0,1]=4 187 B7R0.5 CC(C)C(=O)CC#N AK-34559 [0,2,0,0,0,0|1,0,1]=4 188 B7R0.10 N[C@@H]([C@@H](C)CC)CO AK-47506 [0,2,0,0,0,0|0,0,2]=4 189 B7R0.9 CC(C)(N)CC(O)=O AK-40032 [0,2,0,0,0,0|0,0,0]=2 190 B7R0.9 CS(=O)(=O)CC(O)=O AK-82795 [0,2,0,0,0,0|2,0,0]=4 191 B7R0.9 CS(=O)(OC(C)C)=O AK117725 [0,2,0,0,0,0|2,0,0]=4 192 B7R0.9 NC(CC(=O)O)(C)C AK-35892 [0,2,0,0,0,0|0,0,0]=2 193 B7R0.9 NC(OC(C)(C)C)=O AK-40118 [0,2,0,0,0,0|1,0,0]=3 194 B7R0.9 O=C([O-])C[N+](C)(C)C AK161873 [0,2,0,0,0,0|1,0,0]=3 195 B7R0.16 CC(C)C(C(O)=O)=O AK-82417 [0,2,0,0,0,0|0,0,1]=3 196 B7R0.16 CC(C)C(C([O-])=O)=O AK109059 [0,2,0,0,0,0|0,0,1]=3 197 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [0,2,0,0,0,0|0,0,0]=2 198 B7R0.16 CC(C)C(N)C(C)C AK167760 [0,2,0,0,0,0|1,0,1]=4 199 B7R0.16 CC(C)C(O)C(O)=O AK140040 [0,2,0,0,0,0|0,0,0]=2 200 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [0,2,0,0,0,0|0,0,0]=2 201 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [0,2,0,0,0,0|0,0,0]=2 202 B7R0.16 CN(C(C(=O)O)=O)C AK-49052 [0,2,0,0,0,0|1,0,1]=4 203 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O AK-44858 [0,2,0,0,0,0|1,0,0]=3 204 B7R0.16 C[C@H](N(C)C)C(O)=O AK130686 [0,2,0,0,0,0|1,0,0]=3 205 B7R0.16 C[C@H](O)[C@@H](N)C(O)=O AK-76468 [0,2,0,0,0,0|1,0,0]=3 206 B7R0.16 N[C@@H]([C@@H](O)C)C(O)=O AK-51518 [0,2,0,0,0,0|1,0,0]=3 207 B7R0.16 N[C@@H]([C@H](O)C)C(N)=O AK-81288 [0,2,0,0,0,0|1,0,0]=3 208 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O AK-46647 [0,2,0,0,0,0|1,0,0]=3 209 B7R0.16 N[C@H](C(C)C)C(N)=O AK-49356 [0,2,0,0,0,0|0,0,0]=2 210 B7R0.16 N[C@H]([C@H](O)C)C(O)=O AK-47520 [0,2,0,0,0,0|1,0,0]=3 211 B7R0.16 [C@H](N)(C(C)C)C(N)=O AK-81293 [0,2,0,0,0,0|0,0,0]=2 212 B7R0.14 N[C@@H](C(C)(C)C)CO AK-41272 [0,2,0,0,0,0|0,0,2]=4 213 B7R0.14 N[C@H](C(C)(C)C)CO AK-45084 [0,2,0,0,0,0|0,0,2]=4 214 B7R0.15 CC(C)C(CC)CO AK-40568 [0,2,0,0,0,0|0,0,2]=4 215 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [0,2,0,0,0,0|1,0,1]=4 216 B7R0.6 CC(=O)NCC(O)=O AK-49883 [0,2,0,0,0,0|1,0,1]=4 217 B7R0.6 CC(NNC(C)C)=O AK118752 [0,2,0,0,0,0|1,0,0]=3 218 B7R0.6 C[S+](CCC(O)=O)C AK114711 [0,2,0,0,0,0|1,0,0]=3 219 B7R0.6 O=C(O)CCN(C)C AK-33348 [0,2,0,0,0,0|1,0,0]=3 220 B5R1.2 FC1CNC1 AK-35869 [1,0,0,1,0,0|2,0,0]=4 221 B5R1.2 IC1COC1 AK115961 [1,0,0,1,0,0|1,0,1]=4 222 B5R1.2 NC1CNC1 AK-32674 [1,0,0,1,0,0|2,0,0]=4 223 B5R1.2 NC1COC1 AK-49035 [1,0,0,1,0,0|1,0,1]=4 224 B5R1.2 NC1COC1 AK122281 [1,0,0,1,0,0|1,0,1]=4 225 B5R1.2 OC1CNC1 AK-25536 [1,0,0,1,0,0|2,0,0]=4 226 B5R1.2 OC1COC1 AK-32210 [1,0,0,1,0,0|1,0,1]=4 227 B5R1.3 CNC1CC1 AK-50625 [1,0,0,1,0,0|1,0,1]=4 228 B5R1.3 NNC1CC1 AK-77851 [1,0,0,1,0,0|2,0,0]=4 229 B5R1.4 N[C@H]1[C@H](F)C1 AK184204 [1,0,0,1,0,0|2,0,0]=4 230 B5R1.4 N[C@H]1[C@H](N)C1 AK-67653 [1,0,0,1,0,0|2,0,0]=4 231 B5R1.5 NC1(C)CC1 AK-51148 [1,0,0,1,0,0|1,0,1]=4 232 B5R1.1 N1CC=CC1 AK-35945 [1,0,0,1,0,0|2,0,0]=4 233 B7R1.1 BrCC1CCCC1 AK-88361 [0,1,0,1,0,0|1,0,1]=4 234 B7R1.1 BrCC1CCOC1 AK-51697 [0,1,0,1,0,0|0,0,2]=4 235 B7R1.1 C(C1CCCC1)O AK-46653 [0,1,0,1,0,0|1,0,1]=4 236 B7R1.1 CNC1COCC1 AK-48592 [0,1,0,1,0,0|0,0,2]=4 237 B7R1.1 COC1CNCC1 AK-33180 [0,1,0,1,0,0|1,0,1]=4 238 B7R1.1 CO[C@@H]1CNCC1 AK-36107 [0,1,0,1,0,0|1,0,1]=4 239 B7R1.1 CO[C@H]1CNCC1 AK-35279 [0,1,0,1,0,0|1,0,1]=4 240 B7R1.1 NCC1CCCC1 AK-27938 [0,1,0,1,0,0|1,0,1]=4 241 B7R1.1 NCC1CCOC1 AK-33831 [0,1,0,1,0,0|0,0,2]=4 242 B7R1.1 NCC1COCC1 AK-50648 [0,1,0,1,0,0|0,0,2]=4 243 B7R1.1 OCC1CC=CC1 AK-48070 [0,1,0,1,0,0|1,0,0]=3 244 B7R1.1 OCC1CNCC1 AK-26048 [0,1,0,1,0,0|1,0,1]=4 245 B7R1.1 OCC1CNCC1 AK-38963 [0,1,0,1,0,0|1,0,1]=4 246 B7R1.1 OCC1CNCC1 AK105115 [0,1,0,1,0,0|1,0,1]=4 247 B7R1.1 OCC1COCC1 AK-51698 [0,1,0,1,0,0|0,0,2]=4 248 B7R1.1 OC[C@@H]1CNCC1 AK-81401 [0,1,0,1,0,0|1,0,1]=4 249 B7R1.1 OC[C@H]1CNCC1 AK-32836 [0,1,0,1,0,0|1,0,1]=4 250 B7R1.1 OC[C@H]1CNCC1 AK108367 [0,1,0,1,0,0|1,0,1]=4 251 B7R1.1 OC[C@H]1COCC1 AK129134 [0,1,0,1,0,0|0,0,2]=4 252 B7R1.2 FC1COC(=O)O1 AK111108 [0,1,0,1,0,0|2,0,0]=4 253 B7R1.2 N[C@@H]1COC(C1)=O AK-41710 [0,1,0,1,0,0|1,0,0]=3 254 B7R1.2 N[C@H]1COC(C1)=O AK-43928 [0,1,0,1,0,0|1,0,0]=3 255 B7R1.2 O=C1CC(C)=NN1 AK-28727 [0,1,0,1,0,0|1,0,1]=4 256 B7R1.2 O=C1COC(C)=C1 AK142223 [0,1,0,1,0,0|0,0,2]=4 257 B7R1.2 O=C1NCC(O)C1 AK-64271 [0,1,0,1,0,0|1,0,0]=3 258 B7R1.2 O=C1NC[C@@H](N)C1 AK159176 [0,1,0,1,0,0|1,0,0]=3 259 B7R1.2 O=C1NC[C@H](O)C1 AK-34216 [0,1,0,1,0,0|1,0,0]=3 260 B7R1.2 O=C1OC(C)=CC1 AK601784 [0,1,0,1,0,0|1,0,1]=4 261 B7R1.2 O=C1OC(C)CC1 AK117314 [0,1,0,1,0,0|1,0,0]=3 262 B7R1.2 O=C1OC[C@@H](C)N1 AK115788 [0,1,0,1,0,0|1,0,0]=3 263 B7R1.2 O=C1OC[C@@H](C)O1 AK109386 [0,1,0,1,0,0|1,0,0]=3 264 B7R1.2 O=C1OC[C@H](C)O1 AK109427 [0,1,0,1,0,0|1,0,0]=3 265 B7R1.2 O[C@@H]1CNC(=O)C1 AK-36094 [0,1,0,1,0,0|1,0,0]=3 266 B7R1.3 CC1CNCCO1 AK100672 [0,1,0,1,0,0|1,0,1]=4 267 B7R1.3 CC1NCCOC1 AK-35119 [0,1,0,1,0,0|0,0,2]=4 268 B7R1.3 C[C@@H]1CNCCC1 AK141528 [0,1,0,1,0,0|1,0,1]=4 269 B7R1.3 C[C@@H]1CNCCO1 AK-59893 [0,1,0,1,0,0|1,0,1]=4 270 B7R1.3 C[C@@H]1NCCOC1 AK-29208 [0,1,0,1,0,0|0,0,2]=4 271 B7R1.3 C[C@@H]1NCCOC1 AK-50492 [0,1,0,1,0,0|0,0,2]=4 272 B7R1.3 C[C@H]1CNCCC1 AK-93998 [0,1,0,1,0,0|1,0,1]=4 273 B7R1.3 C[C@H]1CNCCO1 AK-42092 [0,1,0,1,0,0|1,0,1]=4 274 B7R1.3 C[C@H]1NCCNC1 AK-32235 [0,1,0,1,0,0|1,0,1]=4 275 B7R1.3 C[C@H]1NCCOC1 AK-39747 [0,1,0,1,0,0|0,0,2]=4 276 B7R1.3 C[C@H]1NCCOC1 AK-50489 [0,1,0,1,0,0|0,0,2]=4 277 B7R1.3 N1[C@H](CNCC1)C AK-46798 [0,1,0,1,0,0|1,0,1]=4 278 B7R1.6 COCC1CNC1 AK-40838 [0,1,0,1,0,0|2,0,0]=4 279 B7R1.10 C1[CH](C#N)C[C]1=[CH2] AK-25463 [0,1,0,1,0,0|1,0,1]=4 280 B7R1.10 N#CC1CC(C1)=O AK-33992 [0,1,0,1,0,0|0,0,1]=3 281 B7R1.10 N[C@H]1C[C@H](OC)C1 AK171868 [0,1,0,1,0,0|1,0,1]=4 282 B7R1.10 O=C1CC(CBr)C1 AK135042 [0,1,0,1,0,0|0,0,0]=2 283 B7R1.25 C(C1(COC1)C)O AK-27014 [0,1,0,1,0,0|2,0,0]=4 284 B7R1.25 CC1(CBr)COC1 AK-77190 [0,1,0,1,0,0|2,0,0]=4 285 B7R1.25 NCC1(C)COC1 AK-46160 [0,1,0,1,0,0|2,0,0]=4 286 B7R1.12 O=C(C1C(F)C1)O AK-73995 [0,1,0,1,0,0|1,0,0]=3 287 B7R1.12 O=C([C@H]1[C@@H](F)C1)O AK161119 [0,1,0,1,0,0|1,0,0]=3 288 B7R1.12 O=C([C@H]1[C@H](F)C1)O AK161248 [0,1,0,1,0,0|1,0,0]=3 289 B7R1.16 O[C@@]1(C)C[C@@H](N)C1 AK188530 [0,1,0,1,0,0|1,0,1]=4 290 B7R1.14 CC1(C)NCCC1 AK-76555 [0,1,0,1,0,0|1,0,1]=4 291 B7R1.14 CC1(C)SCCN1 AK-33914 [0,1,0,1,0,0|0,1,1]=4 292 B7R1.14 CC1(O)CCNC1 AK-41154 [0,1,0,1,0,0|1,0,1]=4 293 B7R1.14 CC1(O)CCNC1 AK100495 [0,1,0,1,0,0|1,0,1]=4 294 B7R2.13 C12CNCC1C2 AK-38211 [0,0,0,2,0,0|1,0,1]=4 295 B7R2.5 NC12CC(C1)C2 AK165153 [0,0,0,2,0,0|1,0,1]=4