0 B5R0.3 C(C(CN)O)N AK-49066 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.3 C=CC(NC)=O AK115593 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.3 C=C[C@H](N)CO AK-78923 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.3 CC(CCl)CBr AK112650 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.3 CCC(CN)=O AK-38468 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.3 CCC(CO)=O AK149491 [0,0,0,0,0,0|1,0,3]=4 6 B5R0.3 CCC(N)CO AK-57405 [0,0,0,0,0,0|1,0,2]=3 7 B5R0.3 CC[C@@H](O)CO AK110229 [0,0,0,0,0,0|1,0,2]=3 8 B5R0.3 CC[C@H](N)CO AK-86460 [0,0,0,0,0,0|1,0,2]=3 9 B5R0.3 CC[C@H](O)CO AK110230 [0,0,0,0,0,0|1,0,2]=3 10 B5R0.3 C[C@@H](OC)CN AK153940 [0,0,0,0,0,0|2,0,1]=3 11 B5R0.3 NOC(C=C)C AK550274 [0,0,0,0,0,0|3,0,0]=3 12 B5R0.3 O=C[C@H](O)CO AK122382 [0,0,0,0,0,0|2,0,0]=2 13 B5R0.3 OC(CCl)CN AK123258 [0,0,0,0,0,0|3,0,1]=4 14 B5R0.3 OC[C@@H](O)CN AK-35849 [0,0,0,0,0,0|2,0,2]=4 15 B5R0.3 OC[C@H](O)CN AK-36032 [0,0,0,0,0,0|2,0,2]=4 16 B5R0.3 O[C@H](CCl)CN AK123304 [0,0,0,0,0,0|3,0,1]=4 17 B4R0.1 C(N)C(=O)C AK-42698 [1,0,0,0,0,0|1,0,1]=3 18 B4R0.1 CC(C)ON AK-81639 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.1 CC(NN)C AK-46728 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 CCB(O)O AK-25979 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.1 CCC(N)=N AK-48186 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 C[C@@H](N)CO AK-46726 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.1 C[C@@H](O)CCl AK-73033 [1,0,0,0,0,0|1,0,1]=3 24 B4R0.1 C[C@@H](O)CN AK-76466 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.1 C[C@@H](O)CO AK158454 [1,0,0,0,0,0|1,0,1]=3 26 B4R0.1 C[C@H](N)C#C AK167739 [1,0,0,0,0,0|1,0,2]=4 27 B4R0.1 C[C@H](N)CN AK-51561 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.1 C[C@H](O)CN AK-72977 [1,0,0,0,0,0|1,0,1]=3 29 B4R0.1 C[C@H](O)CO AK111153 [1,0,0,0,0,0|1,0,1]=3 30 B4R0.1 NC(=O)CI AK110349 [1,0,0,0,0,0|2,0,1]=4 31 B4R0.1 NC(C)CO AK-46466 [1,0,0,0,0,0|2,0,0]=3 32 B4R0.1 NCC(N)=O AK-41459 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.1 O=C(N)CBr AK-50036 [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|1,0,1]=3 37 B4R0.2 BrCCNC AK153488 [1,0,0,0,0,0|2,0,1]=4 38 B4R0.2 C#CCCN AK-81795 [1,0,0,0,0,0|2,0,1]=4 39 B4R0.2 C(Br)CCN AK-73071 [1,0,0,0,0,0|2,0,1]=4 40 B4R0.2 C=CCCN AK165308 [1,0,0,0,0,0|2,0,0]=3 41 B4R0.2 C=CC[Pd]Cl AK327212 [1,0,0,0,0,0|3,0,0]=4 42 B4R0.2 ClCCNC AK123132 [1,0,0,0,0,0|2,0,1]=4 43 B4R0.2 ICCCI AK126057 [1,0,0,0,0,0|2,0,1]=4 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|2,0,1]=4 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|3,0,0]=4 48 B4R0.2 NOCC=C AK208821 [1,0,0,0,0,0|3,0,0]=4 49 B4R0.2 NOCCN AK-72573 [1,0,0,0,0,0|3,0,0]=4 50 B4R0.2 OCCCBr AK-77055 [1,0,0,0,0,0|1,0,2]=4 51 B6R0.1 C=CC[C@@H](N)CO AK684514 [0,1,0,0,0,0|3,0,0]=4 52 B6R0.1 CCC[C@H](N)CO AK-81386 [0,1,0,0,0,0|1,0,2]=4 53 B6R0.1 OCC(O)CNC AK-68394 [0,1,0,0,0,0|1,0,2]=4 54 B6R0.3 C(=O)([C@H](N)CS)O AK-51501 [0,1,0,0,0,0|2,0,0]=3 55 B6R0.3 C(C(C(C)C)N)O AK-46643 [0,1,0,0,0,0|1,0,2]=4 56 B6R0.3 C(C(C(O)=O)N)O AK-46543 [0,1,0,0,0,0|2,0,0]=3 57 B6R0.3 C(C(N)C(O)=O)C AK-46591 [0,1,0,0,0,0|1,0,0]=2 58 B6R0.3 C(S)C(N)C(O)=O AK-73021 [0,1,0,0,0,0|2,0,0]=3 59 B6R0.3 CC(C#N)C(O)=O AK544214 [0,1,0,0,0,0|1,0,1]=3 60 B6R0.3 CC(C)C(N)CO AK-62680 [0,1,0,0,0,0|1,0,2]=4 61 B6R0.3 CC(N(CC)C)=O AK149250 [0,1,0,0,0,0|1,0,0]=2 62 B6R0.3 CCC(=O)C(O)=O AK-48379 [0,1,0,0,0,0|1,0,1]=3 63 B6R0.3 CC[C@@H](C)C(O)=O AK-77439 [0,1,0,0,0,0|0,0,0]=1 64 B6R0.3 CC[C@@H](N)C(O)=O AK-41592 [0,1,0,0,0,0|1,0,0]=2 65 B6R0.3 CC[C@H](N)C(N)=O AK-49090 [0,1,0,0,0,0|1,0,0]=2 66 B6R0.3 CC[C@H](N)C(O)=O AK-46752 [0,1,0,0,0,0|1,0,0]=2 67 B6R0.3 CC[C@H](O)C(O)=O AK-34732 [0,1,0,0,0,0|1,0,0]=2 68 B6R0.3 COC(C)C(O)=O AK-49797 [0,1,0,0,0,0|1,0,0]=2 69 B6R0.3 C[C@@H](NC)C(O)=O AK-81255 [0,1,0,0,0,0|1,0,0]=2 70 B6R0.3 C[C@@H](O)[C@H](N)CO AK-61256 [0,1,0,0,0,0|1,0,2]=4 71 B6R0.3 C[C@H](NC)C(O)=O AK134597 [0,1,0,0,0,0|1,0,0]=2 72 B6R0.3 C[C@H](O)[C@@H](N)CO AK-81264 [0,1,0,0,0,0|1,0,2]=4 73 B6R0.3 C[C@H](OC)C(O)=O AK167072 [0,1,0,0,0,0|1,0,0]=2 74 B6R0.3 C\C=C(O)\C(O)=O AK149482 [0,1,0,0,0,0|1,0,2]=4 75 B6R0.3 NC(CO)C(O)=O AK-41368 [0,1,0,0,0,0|2,0,0]=3 76 B6R0.3 N[C@@H](CO)C(N)=O AK-81285 [0,1,0,0,0,0|2,0,0]=3 77 B6R0.3 N[C@@H](CS)C(O)=O AK-48312 [0,1,0,0,0,0|2,0,0]=3 78 B6R0.3 N[C@@H](CS)C(O)=O AK-49861 [0,1,0,0,0,0|2,0,0]=3 79 B6R0.3 N[C@H](CN)C(O)=O AK-31407 [0,1,0,0,0,0|2,0,0]=3 80 B6R0.3 O=C(O)C(C)CBr AK116257 [0,1,0,0,0,0|1,0,0]=2 81 B6R0.3 O=C(O)C(N)CN AK-44800 [0,1,0,0,0,0|2,0,0]=3 82 B6R0.3 O=C(O)C(O)CO AK114312 [0,1,0,0,0,0|2,0,0]=3 83 B6R0.3 O=C(O)[C@@H](N)CN AK-25439 [0,1,0,0,0,0|2,0,0]=3 84 B6R0.3 O=C(O)[C@@H](N)CO AK-73019 [0,1,0,0,0,0|2,0,0]=3 85 B6R0.3 O=C(O)[C@@H](N)CS AK-61915 [0,1,0,0,0,0|2,0,0]=3 86 B6R0.3 O=C(O)[C@@H](O)CN AK-75855 [0,1,0,0,0,0|2,0,0]=3 87 B6R0.3 O=C(O)[C@H](N)CCl AK-90315 [0,1,0,0,0,0|2,0,0]=3 88 B6R0.3 O=C(O)[C@H](N)CCl AK122809 [0,1,0,0,0,0|2,0,0]=3 89 B6R0.3 O=C(O)[C@H](N)CS AK175126 [0,1,0,0,0,0|2,0,0]=3 90 B6R0.3 O=C([O-])C(OC)=O AK670985 [0,1,0,0,0,0|2,0,1]=4 91 B6R0.3 [C@@H](N)(C(C)C)CO AK-46511 [0,1,0,0,0,0|1,0,2]=4 92 B6R0.8 BrCC(Br)(Br)C=O AK111112 [0,1,0,0,0,0|2,0,0]=3 93 B6R0.8 C#CC(N)(C)CC AK-78920 [0,1,0,0,0,0|1,0,1]=3 94 B6R0.8 CC(NC)(C)CO AK-82110 [0,1,0,0,0,0|1,0,2]=4 95 B6R0.8 CCC(C)(N)C#N AK119556 [0,1,0,0,0,0|1,0,1]=3 96 B6R0.8 COC(C)(C)CN AK-50222 [0,1,0,0,0,0|2,0,1]=4 97 B6R0.8 N#CC(C)(C)CO AK109218 [0,1,0,0,0,0|2,0,1]=4 98 B6R0.8 OCC(C)(C)CO AK109182 [0,1,0,0,0,0|1,0,2]=4 99 B6R0.9 COC(OC)C=O AK-65152 [0,1,0,0,0,0|1,0,0]=2 100 B6R0.9 OCC(CO)CO AK-81647 [0,1,0,0,0,0|1,0,2]=4 101 B6R1.2 C1C(COC1)O AK-46125 [0,0,0,1,0,0|1,0,2]=4 102 B6R1.2 CC1CNCC1 AK-46149 [0,0,0,1,0,0|1,0,1]=3 103 B6R1.2 C[C@@H]1CCCN1 AK-28779 [0,0,0,1,0,0|2,0,0]=3 104 B6R1.2 C[C@@H]1CNCC1 AK-45142 [0,0,0,1,0,0|1,0,1]=3 105 B6R1.2 FC1CNCC1 AK-38962 [0,0,0,1,0,0|2,0,1]=4 106 B6R1.2 F[C@@H]1CCNC1 AK-30244 [0,0,0,1,0,0|2,0,1]=4 107 B6R1.2 F[C@H]1CCNC1 AK-32303 [0,0,0,1,0,0|2,0,1]=4 108 B6R1.2 IC1COCC1 AK162325 [0,0,0,1,0,0|1,0,2]=4 109 B6R1.2 I[C@H]1COCC1 AK170642 [0,0,0,1,0,0|1,0,2]=4 110 B6R1.2 N1CCC(O)C1 AK-27184 [0,0,0,1,0,0|2,0,1]=4 111 B6R1.2 N1[C@@H](C)CCC1 AK-30035 [0,0,0,1,0,0|2,0,0]=3 112 B6R1.2 NC1CNCC1 AK-24781 [0,0,0,1,0,0|2,0,1]=4 113 B6R1.2 NC1COCC1 AK-25569 [0,0,0,1,0,0|1,0,2]=4 114 B6R1.2 N[C@@H]1CNCC1 AK-46300 [0,0,0,1,0,0|2,0,1]=4 115 B6R1.2 N[C@@H]1COCC1 AK-32266 [0,0,0,1,0,0|1,0,2]=4 116 B6R1.2 N[C@H]1CNCC1 AK-47751 [0,0,0,1,0,0|2,0,1]=4 117 B6R1.2 N[C@H]1CNCC1 AK-80471 [0,0,0,1,0,0|2,0,1]=4 118 B6R1.2 O1CC[C@H](C1)N AK-32944 [0,0,0,1,0,0|1,0,2]=4 119 B6R1.2 OC1CNCC1 AK-53403 [0,0,0,1,0,0|2,0,1]=4 120 B6R1.2 OC1CNCC1 AK134933 [0,0,0,1,0,0|2,0,1]=4 121 B6R1.2 O[C@@H]1CCNC1 AK-32737 [0,0,0,1,0,0|2,0,1]=4 122 B6R1.2 O[C@@H]1CCOC1 AK-36591 [0,0,0,1,0,0|1,0,2]=4 123 B6R1.2 O[C@@H]1CNCC1 AK-32613 [0,0,0,1,0,0|2,0,1]=4 124 B6R1.2 O[C@@H]1CNCC1 AK-33013 [0,0,0,1,0,0|2,0,1]=4 125 B6R1.2 O[C@H]1CCOC1 AK-36590 [0,0,0,1,0,0|1,0,2]=4 126 B6R1.2 O[C@H]1CNCC1 AK-25701 [0,0,0,1,0,0|2,0,1]=4 127 B6R1.6 CNC1CCC1 AK157567 [0,0,0,1,0,0|2,0,0]=3 128 B6R1.6 CNC1CNC1 AK158168 [0,0,0,1,0,0|2,0,1]=4 129 B6R1.6 COC1CNC1 AK-30498 [0,0,0,1,0,0|2,0,1]=4 130 B6R1.6 N#CC1CNC1 AK-49711 [0,0,0,1,0,0|2,0,1]=4 131 B6R1.6 N1CC(C1)CO AK-38948 [0,0,0,1,0,0|1,0,2]=4 132 B6R1.6 NCC1CCC1 AK-40089 [0,0,0,1,0,0|1,0,1]=3 133 B6R1.6 NCC1CNC1 AK-39033 [0,0,0,1,0,0|2,0,1]=4 134 B6R1.6 NNC1CCC1 AK-51694 [0,0,0,1,0,0|2,0,0]=3 135 B6R1.6 O1CC(C1)CN AK-41045 [0,0,0,1,0,0|1,0,2]=4 136 B6R1.6 OCC1CCO1 AK-64713 [0,0,0,1,0,0|1,0,2]=4 137 B6R1.6 OCC1COC1 AK-43870 [0,0,0,1,0,0|1,0,2]=4 138 B6R1.6 OC[C@H]1NCC1 AK-59466 [0,0,0,1,0,0|1,0,2]=4 139 B6R1.7 NC1(CC1)C#N AK-24893 [0,0,0,1,0,0|2,0,1]=4 140 B6R1.7 NCC1(C)CC1 AK159118 [0,0,0,1,0,0|1,0,1]=3 141 B6R1.7 OC1(CN)CC1 AK-77569 [0,0,0,1,0,0|2,0,1]=4 142 B6R1.7 OCC1(N)CC1 AK-32789 [0,0,0,1,0,0|1,0,2]=4 143 B3R0.1 C(N)CBr AK-41589 [2,0,0,0,0,0|2,0,0]=4 144 B3R0.1 CCNC AK325076 [2,0,0,0,0,0|1,0,0]=3 145 B3R0.1 CONC AK-41541 [2,0,0,0,0,0|2,0,0]=4 146 B3R0.1 FCCN AK-45730 [2,0,0,0,0,0|2,0,0]=4 147 B3R0.1 NOCC AK-45000 [2,0,0,0,0,0|2,0,0]=4 148 B3R0.1 ONCC AK162979 [2,0,0,0,0,0|1,0,1]=4 149 B3R0.2 CC(N)=O AK-97258 [2,0,0,0,0,0|1,0,1]=4 150 B3R0.2 CC(O)=O AK-76644 [2,0,0,0,0,0|1,0,1]=4 151 B3R0.2 CC(O)=O AK111414 [2,0,0,0,0,0|1,0,1]=4 152 B3R0.2 CC([O-])=O AK-98692 [2,0,0,0,0,0|1,0,1]=4 153 B5R0.1 C(C(=O)O)NC AK-47434 [1,1,0,0,0,0|1,0,1]=4 154 B5R0.1 CC(N)CCO AK-81869 [1,1,0,0,0,0|1,0,0]=3 155 B5R0.1 CN(CCBr)C AK-35597 [1,1,0,0,0,0|1,0,1]=4 156 B5R0.1 CNCC(N)=O AK-90265 [1,1,0,0,0,0|1,0,1]=4 157 B5R0.1 C[C@@H](N)CC#N AK203337 [1,1,0,0,0,0|1,0,1]=4 158 B5R0.1 C[C@@H](N)CCC AK608015 [1,1,0,0,0,0|1,0,0]=3 159 B5R0.1 C[C@@H](N)CCO AK-41725 [1,1,0,0,0,0|1,0,0]=3 160 B5R0.1 C[C@@H](N)COC AK-72611 [1,1,0,0,0,0|1,0,0]=3 161 B5R0.1 C[C@@H](O)CCO AK-86774 [1,1,0,0,0,0|0,0,1]=3 162 B5R0.1 C[C@H](N)CC#N AK173140 [1,1,0,0,0,0|1,0,1]=4 163 B5R0.1 C[C@H](N)CCC AK171191 [1,1,0,0,0,0|1,0,0]=3 164 B5R0.1 C[C@H](N)CCO AK-41726 [1,1,0,0,0,0|1,0,0]=3 165 B5R0.1 NCCC(N)=O AK-26218 [1,1,0,0,0,0|1,0,1]=4 166 B5R0.1 NCCC(O)=O AK-41261 [1,1,0,0,0,0|1,0,1]=4 167 B5R0.1 NOCC(C)=C AK550273 [1,1,0,0,0,0|1,0,1]=4 168 B5R0.1 NOCC(C)C AK-83418 [1,1,0,0,0,0|0,0,2]=4 169 B5R0.1 O=C(N)CSC AK-34209 [1,1,0,0,0,0|1,0,1]=4 170 B5R0.1 O=CCN(C)C AK136086 [1,1,0,0,0,0|1,0,0]=3 171 B5R0.1 O=CCN(C)C AK172998 [1,1,0,0,0,0|1,0,0]=3 172 B5R0.1 O=P(CCN)O AK477259 [1,1,0,0,0,0|2,0,0]=4 173 B5R0.4 C([S](=O)(=O)N)C AK-46734 [1,1,0,0,0,0|2,0,0]=4 174 B5R0.4 CC(C)(C)CN AK-64580 [1,1,0,0,0,0|1,0,1]=4 175 B5R0.4 CC(C)(C)ON AK110566 [1,1,0,0,0,0|2,0,0]=4 176 B5R0.4 CC(C)(N)C#N AK-76956 [1,1,0,0,0,0|1,0,1]=4 177 B5R0.4 CC(O)(C)CN AK-37803 [1,1,0,0,0,0|1,0,1]=4 178 B5R0.4 CC(O)(C)CO AK112021 [1,1,0,0,0,0|0,0,2]=4 179 B5R0.4 CS(=O)(OC)=O AK114353 [1,1,0,0,0,0|2,0,0]=4 180 B5R0.4 C[S](=O)(=O)NC AK-44250 [1,1,0,0,0,0|2,0,0]=4 181 B5R0.4 NCC(F)(F)C AK-35117 [1,1,0,0,0,0|2,0,0]=4 182 B5R0.4 NNC(C)(C)C AK113700 [1,1,0,0,0,0|2,0,0]=4 183 B5R0.4 ONC(C)(C)C AK-47440 [1,1,0,0,0,0|1,0,1]=4 184 B5R0.4 ONC(C)(C)C AK118975 [1,1,0,0,0,0|1,0,1]=4 185 B5R0.5 CC(B(O)O)C AK-46096 [1,1,0,0,0,0|1,0,1]=4 186 B5R0.5 CC(C)C(N)=O AK-80490 [1,1,0,0,0,0|0,0,0]=2 187 B5R0.5 CC(O)C([O-])=O AK114515 [1,1,0,0,0,0|1,0,0]=3 188 B5R0.5 C[C@@H](N)C(N)=O AK-34818 [1,1,0,0,0,0|1,0,0]=3 189 B5R0.5 C[C@@H](N)C(O)=O AK-47635 [1,1,0,0,0,0|1,0,0]=3 190 B5R0.5 C[C@H](N)C(N)=O AK-46287 [1,1,0,0,0,0|1,0,0]=3 191 B5R0.5 C[C@H](O)C([O-])=O AK121770 [1,1,0,0,0,0|1,0,0]=3 192 B5R0.5 N[C@@H](C(=O)N)C AK-26287 [1,1,0,0,0,0|1,0,0]=3 193 B5R0.5 N[C@@H](C)C(O)=O AK-49082 [1,1,0,0,0,0|1,0,0]=3 194 B5R0.5 N[C@@H](C)C(O)=O AK650445 [1,1,0,0,0,0|1,0,0]=3 195 B5R0.5 O=C([O-])C(Cl)Cl AK161750 [1,1,0,0,0,0|2,0,0]=4 196 B5R0.2 BrCCCC#N AK110352 [1,1,0,0,0,0|1,0,1]=4 197 B5R0.2 C(CCN)CN AK-46742 [1,1,0,0,0,0|1,0,1]=4 198 B5R0.2 C=CCCCO AK325629 [1,1,0,0,0,0|1,0,0]=3 199 B5R0.2 ClCCCCBr AK105174 [1,1,0,0,0,0|1,0,1]=4 200 B5R0.2 ICCCCCl AK116716 [1,1,0,0,0,0|1,0,1]=4 201 B5R0.2 ICCCCI AK112667 [1,1,0,0,0,0|1,0,1]=4 202 B5R0.2 N#CCCNC AK116969 [1,1,0,0,0,0|1,0,1]=4 203 B5R0.2 N#CCCOC AK-46138 [1,1,0,0,0,0|1,0,1]=4 204 B5R0.2 NCCCCBr AK-51681 [1,1,0,0,0,0|1,0,1]=4 205 B5R0.2 NOCCCC AK-85835 [1,1,0,0,0,0|0,0,2]=4 206 B5R0.2 OCCCCN AK-58038 [1,1,0,0,0,0|0,0,2]=4 207 B5R0.2 OCCCNC AK112615 [1,1,0,0,0,0|0,0,2]=4 208 B7R0.2 CCC(N)CC(O)=O AK-45971 [0,2,0,0,0,0|1,0,0]=3 209 B7R0.2 CC[C@@H](N)CC(O)=O AK131267 [0,2,0,0,0,0|1,0,0]=3 210 B7R0.2 CC[C@H](N)CC(O)=O AK548217 [0,2,0,0,0,0|1,0,0]=3 211 B7R0.2 CN(C)C=C(C)C=O AK-79155 [0,2,0,0,0,0|0,0,2]=4 212 B7R0.2 N[C@@H](CO)CC(O)=O AK-23884 [0,2,0,0,0,0|2,0,0]=4 213 B7R0.2 O=C(O)C[C@H](N)CO AK-72526 [0,2,0,0,0,0|2,0,0]=4 214 B7R0.5 C#CCC(N)C(O)=O AK323755 [0,2,0,0,0,0|1,0,1]=4 215 B7R0.5 C#CC[C@@H](N)C(O)=O AK107685 [0,2,0,0,0,0|1,0,1]=4 216 B7R0.5 C#CC[C@@H](N)C(O)=O AK158803 [0,2,0,0,0,0|1,0,1]=4 217 B7R0.5 C#CC[C@H](N)C(O)=O AK-93444 [0,2,0,0,0,0|1,0,1]=4 218 B7R0.5 C#CC[C@H](N)C(O)=O AK110719 [0,2,0,0,0,0|1,0,1]=4 219 B7R0.5 C=CC[C@@H](N)C(O)=O AK-26105 [0,2,0,0,0,0|1,0,1]=4 220 B7R0.5 C=CC[C@@H](N)C(O)=O AK-70926 [0,2,0,0,0,0|1,0,1]=4 221 B7R0.5 C=CC[C@H](N)C(O)=O AK-49452 [0,2,0,0,0,0|1,0,1]=4 222 B7R0.5 CCC[C@H](N)C(O)=O AK-44188 [0,2,0,0,0,0|1,0,0]=3 223 B7R0.5 CCC[C@H](O)C(O)=O AK129361 [0,2,0,0,0,0|1,0,0]=3 224 B7R0.5 CCOC(=O)C(N)=O AK-45440 [0,2,0,0,0,0|1,0,1]=4 225 B7R0.5 COCC(N)C(O)=O AK-87739 [0,2,0,0,0,0|1,0,0]=3 226 B7R0.5 NC(CCO)C(O)=O AK-41514 [0,2,0,0,0,0|1,0,0]=3 227 B7R0.5 N[C@H](C(=O)O)COC AK-51321 [0,2,0,0,0,0|1,0,0]=3 228 B7R0.5 O=C(O)C(N)CCN AK-44002 [0,2,0,0,0,0|1,0,0]=3 229 B7R0.5 O=C(O)C(O)CCN AK-75839 [0,2,0,0,0,0|1,0,0]=3 230 B7R0.5 O=C(O)[C@@H](N)CCN AK-30471 [0,2,0,0,0,0|1,0,0]=3 231 B7R0.5 O=C(O)[C@@H](N)COC AK111305 [0,2,0,0,0,0|1,0,0]=3 232 B7R0.5 O=C(O)[C@@H](O)CCN AK-25383 [0,2,0,0,0,0|1,0,0]=3 233 B7R0.5 O=C(O)[C@H](N)CCO AK-27028 [0,2,0,0,0,0|1,0,0]=3 234 B7R0.5 O=C(O)[C@H](N)COC AK-26369 [0,2,0,0,0,0|1,0,0]=3 235 B7R0.5 O=C(O)[C@H](N)COC AK-77409 [0,2,0,0,0,0|1,0,0]=3 236 B7R0.5 [C@@H](C(=O)O)(CCO)N AK-23908 [0,2,0,0,0,0|1,0,0]=3 237 B7R0.5 [C@H](C(=O)O)(CCC)N AK-41024 [0,2,0,0,0,0|1,0,0]=3 238 B7R0.5 [C@H](N)(CSC)C(O)=O AK-44172 [0,2,0,0,0,0|1,0,0]=3 239 B7R0.10 CCC(N(OC)C)=O AK130253 [0,2,0,0,0,0|2,0,0]=4 240 B7R0.10 CCC(N)C(OC)=O AK115477 [0,2,0,0,0,0|1,0,0]=3 241 B7R0.10 CC[C@@H](C(OC)=O)N AK342755 [0,2,0,0,0,0|1,0,0]=3 242 B7R0.10 CC[C@@H](N)C(OC)=O AK115954 [0,2,0,0,0,0|1,0,0]=3 243 B7R0.10 CC[C@H](N)C(OC)=O AK158355 [0,2,0,0,0,0|1,0,0]=3 244 B7R0.10 COC(O)C(=O)OC AK-33946 [0,2,0,0,0,0|2,0,0]=4 245 B7R0.10 CON(C)C(=O)CCl AK-36069 [0,2,0,0,0,0|2,0,0]=4 246 B7R0.10 N[C@@H]([C@@H](C)CC)CO AK-47506 [0,2,0,0,0,0|0,0,2]=4 247 B7R0.10 N[C@H](CO)C(OC)=O AK-44173 [0,2,0,0,0,0|2,0,0]=4 248 B7R0.10 O=C(OC)C(Br)CO AK142725 [0,2,0,0,0,0|2,0,0]=4 249 B7R0.10 O=C(OC)C(N)CO AK-44174 [0,2,0,0,0,0|2,0,0]=4 250 B7R0.10 O=C(OC)[C@@H](C)CBr AK305462 [0,2,0,0,0,0|1,0,0]=3 251 B7R0.10 O=C(OC)[C@@H](C)CO AK-86494 [0,2,0,0,0,0|1,0,0]=3 252 B7R0.10 O=C(OC)[C@@H](N)CO AK-49927 [0,2,0,0,0,0|2,0,0]=4 253 B7R0.10 O=C(OC)[C@H](C)CO AK-86493 [0,2,0,0,0,0|1,0,0]=3 254 B7R0.10 O=C(OC)[C@H](N)CS AK155885 [0,2,0,0,0,0|2,0,0]=4 255 B7R0.10 O=C(OC)[C@H](O)CO AK167363 [0,2,0,0,0,0|2,0,0]=4 256 B7R0.10 O[C@H](C(=O)OC)CO AK-39083 [0,2,0,0,0,0|2,0,0]=4 257 B7R0.10 [C@H](N)(CS)C(OC)=O AK-48929 [0,2,0,0,0,0|2,0,0]=4 258 B7R0.13 BrC[C@](C(=O)O)(C)O AK-34422 [0,2,0,0,0,0|1,0,0]=3 259 B7R0.13 C#CC(C)(C)C(O)=O AK114304 [0,2,0,0,0,0|0,0,2]=4 260 B7R0.13 CC(C(C)(C)C#N)=O AK-77638 [0,2,0,0,0,0|1,0,1]=4 261 B7R0.13 CC(C)(C=C)C(O)=O AK-80488 [0,2,0,0,0,0|0,0,2]=4 262 B7R0.13 CC(C)(CF)C(O)=O AK-77531 [0,2,0,0,0,0|1,0,0]=3 263 B7R0.13 CCC(C)(C)C(O)=O AK-54450 [0,2,0,0,0,0|0,0,0]=2 264 B7R0.13 NCC(C(=O)N)(C)C AK-34692 [0,2,0,0,0,0|1,0,0]=3 265 B7R0.13 N[C@@](C(O)=O)(CC)C AK-81295 [0,2,0,0,0,0|0,0,0]=2 266 B7R0.13 N[C@](C(O)=O)(CC)C AK-81168 [0,2,0,0,0,0|0,0,0]=2 267 B7R0.13 N[C@](CO)(C)C(O)=O AK-33622 [0,2,0,0,0,0|1,0,0]=3 268 B7R0.13 O=C(O)C(C)(C)CO AK113909 [0,2,0,0,0,0|1,0,0]=3 269 B7R0.15 CC(C)C(CC)CO AK-40568 [0,2,0,0,0,0|0,0,2]=4 270 B7R0.15 CC(N(CC)CC)=O AK105973 [0,2,0,0,0,0|1,0,0]=3 271 B7R0.15 CCC(CC)C([O-])=O AK161891 [0,2,0,0,0,0|0,0,0]=2 272 B7R0.16 CC(C)C(C(O)=O)=O AK-82417 [0,2,0,0,0,0|1,0,1]=4 273 B7R0.16 CC(C)C(C([O-])=O)=O AK109059 [0,2,0,0,0,0|1,0,1]=4 274 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [0,2,0,0,0,0|0,0,0]=2 275 B7R0.16 CC(C)C(O)C(O)=O AK140040 [0,2,0,0,0,0|1,0,0]=3 276 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [0,2,0,0,0,0|1,0,0]=3 277 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [0,2,0,0,0,0|1,0,0]=3 278 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O AK-44858 [0,2,0,0,0,0|1,0,0]=3 279 B7R0.16 C[C@H](N(C)C)C(O)=O AK130686 [0,2,0,0,0,0|1,0,0]=3 280 B7R0.16 C[C@H](O)[C@@H](N)C(O)=O AK-76468 [0,2,0,0,0,0|1,0,0]=3 281 B7R0.16 N[C@@H]([C@@H](O)C)C(O)=O AK-51518 [0,2,0,0,0,0|1,0,0]=3 282 B7R0.16 N[C@@H]([C@H](O)C)C(N)=O AK-81288 [0,2,0,0,0,0|1,0,0]=3 283 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O AK-46647 [0,2,0,0,0,0|1,0,0]=3 284 B7R0.16 N[C@H](C(C)C)C(N)=O AK-49356 [0,2,0,0,0,0|1,0,0]=3 285 B7R0.16 N[C@H]([C@H](O)C)C(O)=O AK-47520 [0,2,0,0,0,0|1,0,0]=3 286 B7R0.16 [C@H](N)(C(C)C)C(N)=O AK-81293 [0,2,0,0,0,0|1,0,0]=3 287 B7R0.18 CCC(CC)(Br)CC AK402193 [0,2,0,0,0,0|1,0,1]=4 288 B5R1.2 FC1CNC1 AK-35869 [1,0,0,1,0,0|2,0,0]=4 289 B5R1.2 IC1COC1 AK115961 [1,0,0,1,0,0|2,0,0]=4 290 B5R1.2 NC1CNC1 AK-32674 [1,0,0,1,0,0|2,0,0]=4 291 B5R1.2 NC1COC1 AK-49035 [1,0,0,1,0,0|2,0,0]=4 292 B5R1.2 NC1COC1 AK122281 [1,0,0,1,0,0|2,0,0]=4 293 B5R1.2 O1CC(C1)=O AK-32211 [1,0,0,1,0,0|1,0,1]=4 294 B5R1.2 O=C1CNC1 AK-59488 [1,0,0,1,0,0|1,0,1]=4 295 B5R1.2 O=C1CSC1 AK-41121 [1,0,0,1,0,0|1,0,1]=4 296 B5R1.2 O=C1NCC1 AK-36897 [1,0,0,1,0,0|1,0,1]=4 297 B5R1.2 OC1CNC1 AK-25536 [1,0,0,1,0,0|1,0,1]=4 298 B5R1.2 OC1COC1 AK-32210 [1,0,0,1,0,0|1,0,1]=4 299 B5R1.3 CNC1CC1 AK-50625 [1,0,0,1,0,0|1,0,1]=4 300 B5R1.3 NNC1CC1 AK-77851 [1,0,0,1,0,0|2,0,0]=4 301 B5R1.4 N[C@H]1[C@H](F)C1 AK184204 [1,0,0,1,0,0|2,0,0]=4 302 B5R1.4 N[C@H]1[C@H](N)C1 AK-67653 [1,0,0,1,0,0|2,0,0]=4 303 B5R1.5 NC1(C)CC1 AK-51148 [1,0,0,1,0,0|1,0,0]=3 304 B5R1.1 N1CC=CC1 AK-35945 [1,0,0,1,0,0|2,0,0]=4 305 B7R1.1 BrCC1CCCC1 AK-88361 [0,1,0,1,0,0|1,0,1]=4 306 B7R1.1 BrCC1CCOC1 AK-51697 [0,1,0,1,0,0|0,0,2]=4 307 B7R1.1 C(C1CCCC1)O AK-46653 [0,1,0,1,0,0|0,0,2]=4 308 B7R1.1 CC[C@H]1NCCC1 AK131266 [0,1,0,1,0,0|1,0,1]=4 309 B7R1.1 CNC1COCC1 AK-48592 [0,1,0,1,0,0|0,0,2]=4 310 B7R1.1 COC1CNCC1 AK-33180 [0,1,0,1,0,0|1,0,1]=4 311 B7R1.1 CO[C@@H]1CNCC1 AK-36107 [0,1,0,1,0,0|1,0,1]=4 312 B7R1.1 CO[C@H]1CNCC1 AK-35279 [0,1,0,1,0,0|1,0,1]=4 313 B7R1.1 N#CC1CCNC1 AK-85980 [0,1,0,1,0,0|1,0,1]=4 314 B7R1.1 N#C[C@@H]1CNCC1 AK171889 [0,1,0,1,0,0|1,0,1]=4 315 B7R1.1 NCC1CCCC1 AK-27938 [0,1,0,1,0,0|1,0,1]=4 316 B7R1.1 NCC1CCOC1 AK-33831 [0,1,0,1,0,0|0,0,2]=4 317 B7R1.1 NCC1COCC1 AK-50648 [0,1,0,1,0,0|0,0,2]=4 318 B7R1.1 NCC1NCCC1 AK-26146 [0,1,0,1,0,0|1,0,1]=4 319 B7R1.1 NC[C@@H]1NCCC1 AK110323 [0,1,0,1,0,0|1,0,1]=4 320 B7R1.1 NC[C@H]1NCCC1 AK-48661 [0,1,0,1,0,0|1,0,1]=4 321 B7R1.1 NNC1CCCC1 AK-44319 [0,1,0,1,0,0|2,0,0]=4 322 B7R1.1 OCC1CC=CC1 AK-48070 [0,1,0,1,0,0|2,0,0]=4 323 B7R1.1 OCC1CCCN1 AK-40306 [0,1,0,1,0,0|0,0,2]=4 324 B7R1.1 OCC1CNCC1 AK-26048 [0,1,0,1,0,0|0,0,2]=4 325 B7R1.1 OCC1CNCC1 AK-38963 [0,1,0,1,0,0|0,0,2]=4 326 B7R1.1 OCC1CNCC1 AK105115 [0,1,0,1,0,0|0,0,2]=4 327 B7R1.1 OCC1COCC1 AK-51698 [0,1,0,1,0,0|0,0,2]=4 328 B7R1.1 OCC1OCCC1 AK106959 [0,1,0,1,0,0|0,0,2]=4 329 B7R1.1 OC[C@@H]1CNCC1 AK-81401 [0,1,0,1,0,0|0,0,2]=4 330 B7R1.1 OC[C@@H]1NCCC1 AK-44186 [0,1,0,1,0,0|0,0,2]=4 331 B7R1.1 OC[C@H]1CNCC1 AK-32836 [0,1,0,1,0,0|0,0,2]=4 332 B7R1.1 OC[C@H]1CNCC1 AK108367 [0,1,0,1,0,0|0,0,2]=4 333 B7R1.1 OC[C@H]1COCC1 AK129134 [0,1,0,1,0,0|0,0,2]=4 334 B7R1.1 OC[C@H]1NCCC1 AK-46693 [0,1,0,1,0,0|0,0,2]=4 335 B7R1.2 FC1COC(=O)O1 AK111108 [0,1,0,1,0,0|2,0,0]=4 336 B7R1.2 N[C@@H]1COC(C1)=O AK-41710 [0,1,0,1,0,0|2,0,0]=4 337 B7R1.2 N[C@H]1COC(C1)=O AK-43928 [0,1,0,1,0,0|2,0,0]=4 338 B7R1.2 O=C1CCC(O1)=O AK139125 [0,1,0,1,0,0|1,0,1]=4 339 B7R1.2 O=C1COC(C)=C1 AK142223 [0,1,0,1,0,0|1,0,1]=4 340 B7R1.2 O=C1NC(CC1)=O AK550047 [0,1,0,1,0,0|1,0,1]=4 341 B7R1.2 O=C1NCC(O)C1 AK-64271 [0,1,0,1,0,0|2,0,0]=4 342 B7R1.2 O=C1NC[C@@H](N)C1 AK159176 [0,1,0,1,0,0|2,0,0]=4 343 B7R1.2 O=C1NC[C@H](O)C1 AK-34216 [0,1,0,1,0,0|2,0,0]=4 344 B7R1.2 O=C1OC(C)=CC1 AK601784 [0,1,0,1,0,0|0,0,2]=4 345 B7R1.2 O=C1OC(C)CC1 AK117314 [0,1,0,1,0,0|0,0,0]=2 346 B7R1.2 O=C1OC[C@@H](C)N1 AK115788 [0,1,0,1,0,0|1,0,0]=3 347 B7R1.2 O=C1OC[C@@H](C)O1 AK109386 [0,1,0,1,0,0|1,0,0]=3 348 B7R1.2 O=C1OC[C@H](C)O1 AK109427 [0,1,0,1,0,0|1,0,0]=3 349 B7R1.2 O[C@@H]1CNC(=O)C1 AK-36094 [0,1,0,1,0,0|2,0,0]=4 350 B7R1.3 CC1CNCCO1 AK100672 [0,1,0,1,0,0|1,0,1]=4 351 B7R1.3 CC1NCCOC1 AK-35119 [0,1,0,1,0,0|0,0,2]=4 352 B7R1.3 C[C@@H]1CNCCC1 AK141528 [0,1,0,1,0,0|1,0,1]=4 353 B7R1.3 C[C@@H]1CNCCO1 AK-59893 [0,1,0,1,0,0|1,0,1]=4 354 B7R1.3 C[C@@H]1NCCOC1 AK-29208 [0,1,0,1,0,0|0,0,2]=4 355 B7R1.3 C[C@@H]1NCCOC1 AK-50492 [0,1,0,1,0,0|0,0,2]=4 356 B7R1.3 C[C@H]1CNCCC1 AK-93998 [0,1,0,1,0,0|1,0,1]=4 357 B7R1.3 C[C@H]1CNCCO1 AK-42092 [0,1,0,1,0,0|1,0,1]=4 358 B7R1.3 C[C@H]1NCCNC1 AK-32235 [0,1,0,1,0,0|1,0,1]=4 359 B7R1.3 C[C@H]1NCCOC1 AK-39747 [0,1,0,1,0,0|0,0,2]=4 360 B7R1.3 C[C@H]1NCCOC1 AK-50489 [0,1,0,1,0,0|0,0,2]=4 361 B7R1.3 N1[C@H](CNCC1)C AK-46798 [0,1,0,1,0,0|1,0,1]=4 362 B7R1.4 CC1CSCC1=O AK104742 [0,1,0,1,0,0|0,0,0]=2 363 B7R1.4 NC1CONC1=O AK-87856 [0,1,0,1,0,0|2,0,0]=4 364 B7R1.4 NN1CCCC1=O AK-78653 [0,1,0,1,0,0|2,0,0]=4 365 B7R1.4 N[C@@H]1CCOC1=O AK-44454 [0,1,0,1,0,0|1,0,0]=3 366 B7R1.4 N[C@H]1CCOC1=O AK-41531 [0,1,0,1,0,0|1,0,0]=3 367 B7R1.4 O=C1C(CCO1)Br AK-35370 [0,1,0,1,0,0|1,0,0]=3 368 B7R1.4 O=C1C(N)CCS1 AK117085 [0,1,0,1,0,0|1,0,0]=3 369 B7R1.4 O=C1C(O)=CCC1 AK-43709 [0,1,0,1,0,0|1,0,1]=4 370 B7R1.4 O=C1CC=NN1C AK128438 [0,1,0,1,0,0|1,0,1]=4 371 B7R1.4 O=C1NCCN1C AK-78526 [0,1,0,1,0,0|1,0,0]=3 372 B7R1.4 O=C1NCC[C@@H]1O AK-39196 [0,1,0,1,0,0|1,0,0]=3 373 B7R1.4 O=C1NCC[C@H]1N AK-43088 [0,1,0,1,0,0|1,0,0]=3 374 B7R1.4 O=C1NCC[C@H]1O AK-39107 [0,1,0,1,0,0|1,0,0]=3 375 B7R1.4 O=C1NOC[C@H]1N AK-26256 [0,1,0,1,0,0|2,0,0]=4 376 B7R1.4 O=C1OCCC1N AK543042 [0,1,0,1,0,0|1,0,0]=3 377 B7R1.4 O=C1OCC[C@@H]1O AK-86194 [0,1,0,1,0,0|1,0,0]=3 378 B7R1.4 OC1CCNC1=O AK-39164 [0,1,0,1,0,0|1,0,0]=3 379 B7R1.4 S=C1N(C)CCC1 AK308101 [0,1,0,1,0,0|1,1,0]=4 380 B7R1.6 CCOC1CNC1 AK-71516 [0,1,0,1,0,0|1,0,1]=4 381 B7R1.6 CCOC1CNC1 AK-92383 [0,1,0,1,0,0|1,0,1]=4 382 B7R1.6 COCC1CNC1 AK-40838 [0,1,0,1,0,0|1,0,1]=4 383 B7R1.10 N#CC1CC(C1)=O AK-33992 [0,1,0,1,0,0|1,0,1]=4 384 B7R1.10 N[C@H]1C[C@H](OC)C1 AK171868 [0,1,0,1,0,0|2,0,0]=4 385 B7R1.10 O=C1CC(CBr)C1 AK135042 [0,1,0,1,0,0|1,0,0]=3 386 B7R1.25 C(C1(COC1)C)O AK-27014 [0,1,0,1,0,0|0,0,2]=4 387 B7R1.25 CC1(CBr)COC1 AK-77190 [0,1,0,1,0,0|1,0,1]=4 388 B7R1.25 NCC1(C)COC1 AK-46160 [0,1,0,1,0,0|1,0,1]=4 389 B7R1.25 O=CC1(C)COC1 AK-64338 [0,1,0,1,0,0|0,0,0]=2 390 B7R1.12 O=C(C1C(F)C1)O AK-73995 [0,1,0,1,0,0|1,0,0]=3 391 B7R1.12 O=C([C@H]1[C@@H](F)C1)O AK161119 [0,1,0,1,0,0|1,0,0]=3 392 B7R1.12 O=C([C@H]1[C@H](F)C1)O AK161248 [0,1,0,1,0,0|1,0,0]=3 393 B7R1.18 C(=O)(C1OCC1)O AK-38212 [0,1,0,1,0,0|1,0,0]=3 394 B7R1.18 C1(CCC1)C(C)O AK-39885 [0,1,0,1,0,0|0,0,2]=4 395 B7R1.18 N1CC[C@@H]1C(=O)O AK-23961 [0,1,0,1,0,0|1,0,0]=3 396 B7R1.18 O=C(C1CCC1)N AK117552 [0,1,0,1,0,0|0,0,0]=2 397 B7R1.18 O=C(C1CNC1)O AK-21934 [0,1,0,1,0,0|1,0,0]=3 398 B7R1.18 O=C([C@@H]1NCC1)O AK118698 [0,1,0,1,0,0|1,0,0]=3 399 B7R1.18 OB(C1CCC1)O AK-84302 [0,1,0,1,0,0|1,0,1]=4 400 B7R1.18 OC(=O)C1CCN1 AK-27256 [0,1,0,1,0,0|1,0,0]=3 401 B7R1.19 O=C(C1(C)CC1)N AK-86702 [0,1,0,1,0,0|0,0,0]=2 402 B7R1.19 O=C(C1(CC1)N)O AK-26748 [0,1,0,1,0,0|1,0,0]=3 403 B7R1.19 OC(=O)C1(Br)CC1 AK-81458 [0,1,0,1,0,0|1,0,0]=3 404 B7R1.14 CC1(C)NCCC1 AK-76555 [0,1,0,1,0,0|2,0,0]=4 405 B7R1.14 CC1(O)CCNC1 AK-41154 [0,1,0,1,0,0|1,0,1]=4 406 B7R1.14 CC1(O)CCNC1 AK100495 [0,1,0,1,0,0|1,0,1]=4 407 B7R1.29 BrCC1(CBr)CC1 AK-49659 [0,1,0,1,0,0|1,0,1]=4 408 B7R1.29 N#CC1(CN)CC1 AK188012 [0,1,0,1,0,0|1,0,1]=4 409 B7R1.29 N#CC1(CO)CC1 AK116079 [0,1,0,1,0,0|1,0,1]=4 410 B7R1.29 OCC1(CO)CC1 AK-35012 [0,1,0,1,0,0|0,0,2]=4 411 B7R2.13 C12CNCC1C2 AK-38211 [0,0,0,2,0,0|1,0,1]=4