0 B8R0.28 O=C(O)CCCC(O)=O AK114297 [0,0,0,0,0,0|2,0,1]=3 1 B8R0.28 O=C(O)CCCN(C)C AK-50053 [0,0,0,0,0,0|1,0,0]=1 2 B8R0.28 O=C(O)\C=C\CN(C)C AK-44120 [0,0,0,0,0,0|1,0,2]=3 3 B8R0.28 O=C(O)\C=C\CN(C)C AK164346 [0,0,0,0,0,0|1,0,2]=3 4 B7R0.4 C#CCCCC(O)=O AK112298 [1,0,0,0,0,0|0,0,2]=3 5 B7R0.4 C(CCC#N)C(O)=O AK-40359 [1,0,0,0,0,0|1,0,1]=3 6 B7R0.4 CC(O)CNCCO AK142435 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.4 CC(OCCCCl)=O AK167628 [1,0,0,0,0,0|3,0,0]=4 8 B7R0.4 CCCCCB(O)O AK-46118 [1,0,0,0,0,0|1,0,1]=3 9 B7R0.4 CN(C)CCCC#N AK-59094 [1,0,0,0,0,0|2,0,1]=4 10 B7R0.4 COCCCC(O)=O AK-76729 [1,0,0,0,0,0|1,0,0]=2 11 B7R0.4 NC(OCCCC)=O AK116656 [1,0,0,0,0,0|2,0,0]=3 12 B7R0.4 O=C(N)COCCCl AK113880 [1,0,0,0,0,0|3,0,0]=4 13 B7R0.4 O=C(O)CCCCBr AK113954 [1,0,0,0,0,0|1,0,0]=2 14 B7R0.4 O=C(O)CCCCCl AK139351 [1,0,0,0,0,0|1,0,0]=2 15 B7R0.4 O=C(O)CCCCO AK198817 [1,0,0,0,0,0|1,0,0]=2 16 B7R0.4 O=C(O)\C=C\OCC AK-46090 [1,0,0,0,0,0|1,0,2]=4 17 B9R0.1 C=C(C)CCCC(OC)=O AK550726 [0,1,0,0,0,0|0,0,2]=3 18 B9R0.1 COC(=O)CCCC(Cl)=O AK-78695 [0,1,0,0,0,0|2,0,1]=4 19 B9R0.1 COC(=O)CCCC(O)=O AK-76606 [0,1,0,0,0,0|1,0,1]=3 20 B9R0.7 C(C(C(O)=O)N)CC(N)=O AK-44182 [0,1,0,0,0,0|2,0,1]=4 21 B9R0.7 NC(CCC(O)=O)C(O)=O AK-44032 [0,1,0,0,0,0|2,0,1]=4 22 B9R0.7 N[C@@H](CCC(N)=O)C(O)=O AK-81265 [0,1,0,0,0,0|2,0,1]=4 23 B9R0.7 N[C@H](CCC(N)=O)C(O)=O AK-44181 [0,1,0,0,0,0|2,0,1]=4 24 B9R0.7 O=C(O)CNC(C(S)C)=O AK501603 [0,1,0,0,0,0|2,0,1]=4 25 B9R0.7 O=C(O)[C@@H](N)CCC(O)=O AK-44364 [0,1,0,0,0,0|2,0,1]=4 26 B9R0.7 O=C(O)[C@@H](N)CCS(C)=O AK-78295 [0,1,0,0,0,0|2,0,0]=3 27 B9R0.7 O=C(O)[C@@H](N)COC(C)=O AK124368 [0,1,0,0,0,0|2,0,1]=4 28 B9R0.7 O=C(O)[C@H](N)CCC(O)=O AK-47369 [0,1,0,0,0,0|2,0,1]=4 29 B9R0.7 [C@H](N)(CCC(C)C)C(O)=O AK-34655 [0,1,0,0,0,0|0,0,0]=1 30 B9R0.53 CC(C)CC(N)CC(O)=O AK-34862 [0,1,0,0,0,0|0,0,0]=1 31 B9R0.53 CC(C)CC(O)CC(C)C AK114199 [0,1,0,0,0,0|2,0,1]=4 32 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-44602 [0,1,0,0,0,0|0,0,0]=1 33 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-89143 [0,1,0,0,0,0|0,0,0]=1 34 B9R0.53 O=C(O)CC(N)CC(O)=O AK-81843 [0,1,0,0,0,0|2,0,1]=4 35 B9R0.56 CC(=O)SCC[N+](C)(C)C AK-47972 [0,1,0,0,0,0|3,0,0]=4 36 B9R0.56 C[N+](C)(C)CCOC(C)=O AK307467 [0,1,0,0,0,0|3,0,0]=4 37 B9R0.56 O=C([O-])CCN[N+](C)(C)C AK276866 [0,1,0,0,0,0|2,0,1]=4 38 B9R1.35 CC(N1CC(N)CC1)=O AK148501 [0,0,0,1,0,0|3,0,0]=4 39 B9R1.35 CC(N1CC(O)CC1)=O AK-83647 [0,0,0,1,0,0|3,0,0]=4 40 B9R1.35 CC(N1C[C@H](N)CC1)=O AK144251 [0,0,0,1,0,0|3,0,0]=4 41 B9R1.35 N1(CC(C(=O)O)CC1)C AK-27826 [0,0,0,1,0,0|1,0,0]=2 42 B9R1.35 N[C@H]1C=C[C@@H](C(O)=O)C1 AK-65072 [0,0,0,1,0,0|1,0,2]=4 43 B9R1.35 N[C@H]1C=C[C@@H](C(O)=O)C1 AK113066 [0,0,0,1,0,0|1,0,2]=4 44 B9R1.35 O=C(C1CC(N)CC1)O AK-95492 [0,0,0,1,0,0|1,0,0]=2 45 B9R1.35 O=C(C1CCC(N1)=O)O AK-41431 [0,0,0,1,0,0|2,0,1]=4 46 B9R1.35 O=C(C1CCC(O1)=O)O AK154758 [0,0,0,1,0,0|2,0,1]=4 47 B9R1.35 O=C(O)[C@@H]1NC[C@@H](O)C1 AK-40161 [0,0,0,1,0,0|2,0,0]=3 48 B9R1.35 O=C(O)[C@H]1NC[C@H](O)C1 AK-26056 [0,0,0,1,0,0|2,0,0]=3 49 B9R1.35 O=C([C@@H]1CC(CC1)=O)O AK100868 [0,0,0,1,0,0|1,0,1]=3 50 B9R1.35 O=C([C@@H]1CCC(N1)=O)O AK-61177 [0,0,0,1,0,0|2,0,1]=4 51 B9R1.35 O=C([C@@H]1NC[C@@H](N)C1)O AK-42168 [0,0,0,1,0,0|2,0,0]=3 52 B9R1.35 O=C([C@@H]1NC[C@@H](O)C1)O AK-41934 [0,0,0,1,0,0|2,0,0]=3 53 B9R1.35 O=C([C@H]1CC(CC1)=O)O AK-99964 [0,0,0,1,0,0|1,0,1]=3 54 B9R1.35 O=C([C@H]1CCC(N1)=O)O AK-46027 [0,0,0,1,0,0|2,0,1]=4 55 B9R1.35 O=C([C@H]1CCC(O1)=O)O AK-39191 [0,0,0,1,0,0|2,0,1]=4 56 B9R1.35 O=C([C@H]1C[C@@H](N)CC1)O AK159207 [0,0,0,1,0,0|1,0,0]=2 57 B9R1.35 O=C([C@H]1C[C@H](N)CC1)O AK163486 [0,0,0,1,0,0|1,0,0]=2 58 B9R1.35 O=C([C@H]1NC[C@@H](N)C1)O AK133481 [0,0,0,1,0,0|2,0,0]=3 59 B9R1.35 O=C([C@H]1NC[C@@H](O)C1)O AK-38980 [0,0,0,1,0,0|2,0,0]=3 60 B9R1.35 O=C([C@H]1NC[C@@H](O)C1)O AK-75743 [0,0,0,1,0,0|2,0,0]=3 61 B9R1.35 O=C([C@H]1NC[C@H](O)C1)O AK162668 [0,0,0,1,0,0|2,0,0]=3 62 B9R1.35 O=C1CC(CC1)C(=O)O AK-31826 [0,0,0,1,0,0|1,0,1]=3 63 B9R1.35 O=C1OC[C@@H](C(C)C)N1 AK-36974 [0,0,0,1,0,0|2,0,0]=3 64 B9R1.35 O=C1OC[C@H](C(C)C)N1 AK-33649 [0,0,0,1,0,0|2,0,0]=3 65 B9R1.35 OC(=O)[C@@H]1C[C@H](F)CN1 AK-30114 [0,0,0,1,0,0|2,0,0]=3 66 B9R1.35 O[C@H]1CN[C@H](C1)C(=O)O AK-39011 [0,0,0,1,0,0|2,0,0]=3 67 B9R1.35 [C@H]1(NC[C@H](O)C1)C(=O)O AK-46403 [0,0,0,1,0,0|2,0,0]=3 68 B9R1.49 CN1CCCC(CC1)O AK-39765 [0,0,0,1,0,0|2,0,1]=4 69 B9R1.49 O=C1NCC(N)CCC1 AK129608 [0,0,0,1,0,0|2,0,0]=3 70 B9R1.49 O=C1NCCN(C)CC1 AK-30047 [0,0,0,1,0,0|3,0,0]=4 71 B9R1.66 O=C1CC(C)(C)CCC1 AK-77355 [0,0,0,1,0,0|1,0,0]=2 72 B9R1.66 O=C1CC(C)(C)NCC1 AK158739 [0,0,0,1,0,0|2,0,0]=3 73 B9R1.66 O=C1CC(C)(C)OCC1 AK-25320 [0,0,0,1,0,0|2,0,0]=3 74 B9R1.66 OC1CC(C)(C)NCC1 AK158084 [0,0,0,1,0,0|2,0,1]=4 75 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [0,0,0,0,1,0|1,0,1]=3 76 B7R0.6 CC(=O)NCC(O)=O AK-49883 [0,0,0,0,1,0|2,0,1]=4 77 B7R0.6 CC(NNC(C)C)=O AK118752 [0,0,0,0,1,0|3,0,0]=4 78 B7R0.6 C[S+](CCC(O)=O)C AK114711 [0,0,0,0,1,0|1,0,0]=2 79 B7R0.6 O=C(O)CCN(C)C AK-33348 [0,0,0,0,1,0|1,0,0]=2 80 B9R0.55 CC(=O)CCCCC(O)=O AK-48369 [0,0,0,0,0,1|1,0,1]=3 81 B6R0.4 CC(C)NCCCl AK110294 [2,0,0,0,0,0|2,0,0]=4 82 B6R0.4 CC(C)OCCBr AK110255 [2,0,0,0,0,0|2,0,0]=4 83 B6R0.4 CC(CCCCl)=O AK-48368 [2,0,0,0,0,0|2,0,0]=4 84 B6R0.4 CCCCB(O)O AK-44016 [2,0,0,0,0,0|1,0,1]=4 85 B6R0.4 CCCCC([O-])=O AK163205 [2,0,0,0,0,0|0,0,1]=3 86 B6R0.4 CN(C)CCCBr AK-35747 [2,0,0,0,0,0|2,0,0]=4 87 B6R0.4 CN(C)CCCCl AK-25287 [2,0,0,0,0,0|2,0,0]=4 88 B6R0.4 CN(C)CCCCl AK113440 [2,0,0,0,0,0|2,0,0]=4 89 B6R0.4 NC(OCCC)=O AK116320 [2,0,0,0,0,0|2,0,0]=4 90 B6R0.4 O=C(O)CCC#N AK-47909 [2,0,0,0,0,0|1,0,1]=4 91 B6R0.4 O=C(O)CCCCl AK113749 [2,0,0,0,0,0|1,0,0]=3 92 B6R0.4 O=C(O)CCCN AK-43987 [2,0,0,0,0,0|1,0,0]=3 93 B6R0.4 O=C(O)CCNC AK155866 [2,0,0,0,0,0|1,0,0]=3 94 B6R0.4 O=C(O)CCOC AK-88477 [2,0,0,0,0,0|1,0,0]=3 95 B6R0.4 OC(=O)CCC#C AK-32594 [2,0,0,0,0,0|0,0,2]=4 96 B6R0.6 C(CCO)CCBr AK-72934 [2,0,0,0,0,0|1,0,1]=4 97 B6R0.6 C=CCCCCBr AK-48086 [2,0,0,0,0,0|2,0,0]=4 98 B6R0.6 CCCNCCO AK-60790 [2,0,0,0,0,0|1,0,1]=4 99 B6R0.6 ClCCCCC=O AK110863 [2,0,0,0,0,0|1,0,0]=3 100 B6R0.6 O=CCCCCO AK-40206 [2,0,0,0,0,0|1,0,0]=3 101 B6R0.6 OCCCCNC AK112657 [2,0,0,0,0,0|1,0,1]=4 102 B8R0.5 C=CC[C@@H](N)CC(O)=O AK111359 [1,1,0,0,0,0|0,0,2]=4 103 B8R0.5 CCC[C@H](N)CC(O)=O AK131282 [1,1,0,0,0,0|0,0,0]=2 104 B8R0.6 C(Cl)C(=O)NCCCC AK-59895 [1,1,0,0,0,0|2,0,0]=4 105 B8R0.6 C=CC(CCCCC)=O AK164478 [1,1,0,0,0,0|1,0,0]=3 106 B8R0.6 C=CC(O)CCCCC AK164470 [1,1,0,0,0,0|1,0,1]=4 107 B8R0.6 O=C(OC)CCCCBr AK-88540 [1,1,0,0,0,0|1,0,0]=3 108 B8R0.6 O=C(OC)CCCCN AK112995 [1,1,0,0,0,0|1,0,0]=3 109 B8R0.6 O=C(OC)CCCOC AK151485 [1,1,0,0,0,0|1,0,0]=3 110 B8R0.6 O=C(OC)COCCCl AK-44958 [1,1,0,0,0,0|2,0,0]=4 111 B8R0.7 C#CCCCCC(O)=O AK-40047 [1,1,0,0,0,0|0,0,1]=3 112 B8R0.7 CC(O)CCCCCC AK113715 [1,1,0,0,0,0|1,0,1]=4 113 B8R0.7 C[C@@H](O)CCCCCC AK115983 [1,1,0,0,0,0|1,0,1]=4 114 B8R0.7 O=C(O)CCCCCBr AK-35122 [1,1,0,0,0,0|0,0,0]=2 115 B8R0.7 O=C(O)CCCCCN AK144762 [1,1,0,0,0,0|0,0,0]=2 116 B8R0.7 O=C(O)CCCCCO AK-41893 [1,1,0,0,0,0|0,0,0]=2 117 B8R0.7 O=C(O)COCCOC AK-33517 [1,1,0,0,0,0|1,0,0]=3 118 B8R0.7 O=C([O-])CCCCCO AK142914 [1,1,0,0,0,0|0,0,1]=3 119 B8R0.7 O=C([O-])CCNCCN AK545212 [1,1,0,0,0,0|1,0,1]=4 120 B8R0.7 OC(=O)CCCCCCl AK-48239 [1,1,0,0,0,0|0,0,0]=2 121 B8R0.8 CC#CC[C@H](N)C(O)=O AK130681 [1,1,0,0,0,0|0,0,2]=4 122 B8R0.8 CCCC[C@@H](N)C(O)=O AK-76426 [1,1,0,0,0,0|0,0,0]=2 123 B8R0.8 CCCC[C@H](N)C(N)=O AK170163 [1,1,0,0,0,0|1,0,0]=3 124 B8R0.8 NC(CCSC)C(O)=O AK-81252 [1,1,0,0,0,0|1,0,0]=3 125 B8R0.8 N[C@@H](CCCC)C(O)=O AK-49687 [1,1,0,0,0,0|0,0,0]=2 126 B8R0.8 N[C@@H](CCCN)C(O)=O AK-46743 [1,1,0,0,0,0|1,0,0]=3 127 B8R0.8 O=C(O)[C@@H](N)CCCN AK-44096 [1,1,0,0,0,0|1,0,0]=3 128 B8R0.8 O=C(O)[C@@H](N)CCSC AK-73057 [1,1,0,0,0,0|1,0,0]=3 129 B8R0.8 O=C(O)[C@@H](N)CC[Se]C AK-81303 [1,1,0,0,0,0|1,0,0]=3 130 B8R0.8 O=C([O-])C(O)CCSC AK109150 [1,1,0,0,0,0|1,0,1]=4 131 B8R0.9 C(C(OC)=O)CC(O)=O AK-47290 [1,1,0,0,0,0|1,0,1]=4 132 B8R0.9 CC\C(C)=C\CC(O)=O AK146168 [1,1,0,0,0,0|0,0,2]=4 133 B8R0.9 O=C(O)CCC(CN)=O AK-30504 [1,1,0,0,0,0|1,0,1]=4 134 B8R0.21 CC(C)(S)CCOC=O AK297149 [1,1,0,0,0,0|1,0,0]=3 135 B8R0.21 CCCCCS([O-])(=O)=O AK-86036 [1,1,0,0,0,0|1,0,1]=4 136 B8R0.21 OP(CCCCN)(O)=O AK-46310 [1,1,0,0,0,0|2,0,0]=4 137 B8R0.23 C(C(C(O)=O)N)C(C)C AK-47516 [0,1,0,0,1,0|0,0,0]=2 138 B8R0.23 CC(C)C(N)CC(O)=O AK124272 [0,1,0,0,1,0|0,0,0]=2 139 B8R0.23 CC(C)C[C@@H](O)C(O)=O AK-90931 [0,1,0,0,1,0|0,0,0]=2 140 B8R0.23 CC(C)C[C@H](Br)C(O)=O AK549141 [0,1,0,0,1,0|0,0,0]=2 141 B8R0.23 CC(C)C[C@H](N)C(O)=O AK-81271 [0,1,0,0,1,0|0,0,0]=2 142 B8R0.23 CC(C)C[C@H](O)C(O)=O AK-58745 [0,1,0,0,1,0|0,0,0]=2 143 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK-86154 [0,1,0,0,1,0|0,0,0]=2 144 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK162605 [0,1,0,0,1,0|0,0,0]=2 145 B8R0.23 CC(C)[C@H](N)CC(O)=O AK-45075 [0,1,0,0,1,0|0,0,0]=2 146 B8R0.23 CC(C)[C@H](N)CC(O)=O AK115403 [0,1,0,0,1,0|0,0,0]=2 147 B8R0.23 C[C@@H](O)[C@H](N)CC(O)=O AK-23909 [0,1,0,0,1,0|1,0,0]=3 148 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK-81270 [0,1,0,0,1,0|1,0,0]=3 149 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK325911 [0,1,0,0,1,0|1,0,0]=3 150 B8R0.23 N[C@H](CC(C)C)C(O)=O AK-49689 [0,1,0,0,1,0|0,0,0]=2 151 B8R0.29 CC(C)(C)OCC(O)=O AK-57788 [0,1,0,0,1,0|1,0,0]=3 152 B8R0.29 O=C(O)CCS(=O)(C)=O AK125200 [0,1,0,0,1,0|2,0,0]=4 153 B8R0.29 O=C(O)CNC(C)(C)C AK-75739 [0,1,0,0,1,0|1,0,0]=3 154 B8R0.29 OC(=O)CCC(F)(F)F AK-50531 [0,1,0,0,1,0|2,0,0]=4 155 B10R0.55 C(C(OC)=O)CCCC(O)=O AK-46610 [0,1,0,0,0,1|1,0,1]=4 156 B10R0.55 COC(=O)CCCCC(C)=O AK102293 [0,1,0,0,0,1|1,0,1]=4 157 B10R0.96 O=C(O)CNC(CC(C)C)=O AK-61155 [0,1,0,0,0,1|0,0,1]=3 158 B10R0.3 CCOC(=O)CCCC(C)=C AK103346 [0,2,0,0,0,0|0,0,2]=4 159 B10R0.3 O=C(O)CCCC(OCC)=O AK486985 [0,2,0,0,0,0|1,0,1]=4 160 B10R0.44 CC(C)CC(CC(OC)=O)=O AK153459 [0,2,0,0,0,0|0,0,1]=3 161 B10R0.57 O=C(O)CC[C@@H](N)C(OC)=O AK153988 [0,2,0,0,0,0|1,0,1]=4 162 B10R0.57 O=C(O)CC[C@H](N)C(OC)=O AK-80443 [0,2,0,0,0,0|1,0,1]=4 163 B10R0.65 CCC(O)(C)CCCC(C)C AK-81962 [0,2,0,0,0,0|1,0,1]=4 164 B10R0.82 C(CC(OC)=O)C(C(O)=O)N AK-46710 [0,2,0,0,0,0|1,0,1]=4 165 B10R0.82 [C@@H](N)(CCC(=O)OC)C(O)=O AK-41035 [0,2,0,0,0,0|1,0,1]=4 166 B10R0.92 CC(SC[C@H](C(O)=O)N)(C)C AK327486 [0,2,0,0,0,0|1,0,0]=3 167 B10R0.92 [C@@H](N)(COC(C)(C)C)C(O)=O AK-81262 [0,2,0,0,0,0|1,0,0]=3 168 B10R0.92 [C@H](N)(COC(C)(C)C)C(O)=O AK-41508 [0,2,0,0,0,0|1,0,0]=3 169 B10R0.31 CC(C)(C)OC(=O)CC(O)=O AK-44842 [0,2,0,0,0,0|1,0,1]=4 170 B10R0.31 C[N+](C)(C)C[C@H](O)CC(O)=O AK101175 [0,2,0,0,0,0|1,0,0]=3 171 B10R0.31 C[N+](C)(C)C[C@H](O)CC(O)=O AK164495 [0,2,0,0,0,0|1,0,0]=3 172 B10R0.31 OC(C[N+](C)(C)C)CC([O-])=O AK113129 [0,2,0,0,0,0|1,0,1]=4 173 B10R0.31 OC(C[N+](C)(C)C)CC([O-])=O AK163426 [0,2,0,0,0,0|1,0,1]=4 174 B8R1.1 O=C1NC(CO)CC1 AK114000 [1,0,0,1,0,0|2,0,0]=4 175 B8R1.1 O=C1N[C@@H](CBr)CC1 AK-45071 [1,0,0,1,0,0|2,0,0]=4 176 B8R1.1 O=C1N[C@H](CBr)CC1 AK-45147 [1,0,0,1,0,0|2,0,0]=4 177 B8R1.1 O=C1O[C@H](CCl)CN1 AK110469 [1,0,0,1,0,0|2,0,0]=4 178 B8R1.1 OC[C@@H]1CCC(=O)N1 AK-25498 [1,0,0,1,0,0|2,0,0]=4 179 B8R1.1 OC[C@H]1CCC(=O)N1 AK-26242 [1,0,0,1,0,0|2,0,0]=4 180 B8R1.4 CN1CCOC(=O)C1 AK-33826 [1,0,0,1,0,0|2,0,0]=4 181 B8R1.4 NC1CCCC(C1)O AK-36106 [1,0,0,1,0,0|1,0,1]=4 182 B8R1.4 NC1CCNC(C1)=O AK-26117 [1,0,0,1,0,0|2,0,0]=4 183 B8R1.4 O=C1CC(C)NCC1 AK-45778 [1,0,0,1,0,0|1,0,0]=3 184 B8R1.4 O=C1CC(CCC1)=O AK-44688 [1,0,0,1,0,0|1,0,1]=4 185 B8R1.4 O=C1NCCC(O)C1 AK-27778 [1,0,0,1,0,0|2,0,0]=4 186 B8R1.4 O=C1NCCN(C)C1 AK-77137 [1,0,0,1,0,0|2,0,0]=4 187 B8R1.4 O=C1NCC[C@H](O)C1 AK-86160 [1,0,0,1,0,0|2,0,0]=4 188 B8R1.4 O=C1N[C@@H](C)COC1 AK-90067 [1,0,0,1,0,0|2,0,0]=4 189 B8R1.4 O=C1N[C@H](C)COC1 AK-90066 [1,0,0,1,0,0|2,0,0]=4 190 B8R1.4 O[C@@H]1CN(C)CCC1 AK159359 [1,0,0,1,0,0|1,0,1]=4 191 B8R1.7 O1CCC[C@@H]1C(=O)O AK-50525 [1,0,0,1,0,0|1,0,0]=3 192 B8R1.7 O1CCC[C@H]1C(=O)O AK-36642 [1,0,0,1,0,0|1,0,0]=3 193 B8R1.7 O=C(C1=CCCC1)O AK-33463 [1,0,0,1,0,0|0,0,2]=4 194 B8R1.7 O=C(C1CC=CC1)O AK-36334 [1,0,0,1,0,0|0,0,2]=4 195 B8R1.7 O=C(C1CCCC1)O AK-39169 [1,0,0,1,0,0|0,0,0]=2 196 B8R1.7 O=C(C1COCC1)O AK-44786 [1,0,0,1,0,0|1,0,0]=3 197 B8R1.7 O=C(C1NCCC1)N AK-65799 [1,0,0,1,0,0|2,0,0]=4 198 B8R1.7 O=C(C1NCOC1)O AK118758 [1,0,0,1,0,0|2,0,0]=4 199 B8R1.7 O=C(C1SCCN1)O AK-50392 [1,0,0,1,0,0|2,0,0]=4 200 B8R1.7 O=C(N)[C@H]1NCCC1 AK-46342 [1,0,0,1,0,0|2,0,0]=4 201 B8R1.7 O=C(O)[C@@H]1NCCC1 AK-46775 [1,0,0,1,0,0|1,0,0]=3 202 B8R1.7 O=C(O)[C@H]1NCCC1 AK-44539 [1,0,0,1,0,0|1,0,0]=3 203 B8R1.7 O=C([C@H]1COCC1)O AK-30108 [1,0,0,1,0,0|1,0,0]=3 204 B8R1.7 O=C([C@H]1NCSC1)O AK-77692 [1,0,0,1,0,0|2,0,0]=4 205 B8R1.7 O=[C@@]([C@@H]1CNCC1)O AK-74153 [1,0,0,1,0,0|1,0,0]=3 206 B8R1.7 OB(C1CCCC1)O AK-61891 [1,0,0,1,0,0|1,0,1]=4 207 B8R1.7 OC(=O)C1CCCN1 AK-54077 [1,0,0,1,0,0|1,0,0]=3 208 B8R1.7 OC(=O)C1CCCO1 AK-60899 [1,0,0,1,0,0|1,0,0]=3 209 B8R1.7 OC(=O)[C@@H]1CCNC1 AK-29667 [1,0,0,1,0,0|1,0,0]=3 210 B8R1.7 OC(=O)[C@H]1CCNC1 AK-73148 [1,0,0,1,0,0|1,0,0]=3 211 B8R1.7 OC(=O)[C@H]1CSCN1 AK-78160 [1,0,0,1,0,0|2,0,0]=4 212 B8R1.22 C=C1OCCCCO1 AK154780 [1,0,0,1,0,0|2,0,0]=4 213 B8R1.22 N1CCCC(CC1)=O AK-26041 [1,0,0,1,0,0|2,0,0]=4 214 B8R1.22 O=C1C=CCCCC1 AK-88461 [1,0,0,1,0,0|1,0,1]=4 215 B8R1.22 O=C1CNCCCN1 AK-94980 [1,0,0,1,0,0|2,0,0]=4 216 B8R1.22 O=C1NCCNCC1 AK-25582 [1,0,0,1,0,0|2,0,0]=4 217 B8R1.22 O=C1NCCOCC1 AK158455 [1,0,0,1,0,0|2,0,0]=4 218 B8R1.22 O=C1OCCCCC1 AK164169 [1,0,0,1,0,0|0,0,0]=2 219 B8R1.34 O=C(O)CC1CCC1 AK-76669 [1,0,0,1,0,0|0,0,0]=2 220 B8R1.72 CC1(C)CNCCO1 AK113050 [1,0,0,1,0,0|1,0,1]=4 221 B8R1.72 CC1(C)CNCCO1 AK128847 [1,0,0,1,0,0|1,0,1]=4 222 B8R1.72 OC1(C)CCCCC1 AK161821 [1,0,0,1,0,0|1,0,1]=4 223 B8R1.3 CN1CCC(=O)CC1 AK-39177 [0,0,0,1,1,0|2,0,0]=4 224 B8R1.3 O=C1CCC(N)CC1 AK-46313 [0,0,0,1,1,0|2,0,0]=4 225 B8R1.3 O=C1NCC(N)CC1 AK132996 [0,0,0,1,1,0|2,0,0]=4 226 B8R1.3 O=C1NCC(O)CC1 AK-54796 [0,0,0,1,1,0|2,0,0]=4 227 B8R1.3 O=C1NC[C@@H](N)CC1 AK121888 [0,0,0,1,1,0|2,0,0]=4 228 B8R1.3 O=C1NC[C@@H](O)CC1 AK-76841 [0,0,0,1,1,0|2,0,0]=4 229 B8R1.3 OC1CCC(=O)CC1 AK-46440 [0,0,0,1,1,0|2,0,0]=4 230 B8R1.23 O=C(C1CC(O)C1)O AK-51692 [0,0,0,1,1,0|1,0,0]=3 231 B8R1.23 O=C(C1CN(C)C1)O AK-67585 [0,0,0,1,1,0|1,0,0]=3 232 B8R1.23 O=C([C@H]1C[C@@H](N)C1)O AK-29496 [0,0,0,1,1,0|1,0,0]=3 233 B8R1.23 O=C([C@H]1C[C@@H](O)C1)O AK-67699 [0,0,0,1,1,0|1,0,0]=3 234 B8R1.23 O=C([C@H]1C[C@H](O)C1)O AK129703 [0,0,0,1,1,0|1,0,0]=3 235 B8R1.23 O=C1CC(C1)C(=O)O AK-25641 [0,0,0,1,1,0|1,0,1]=4 236 B8R1.51 CC1(C)CCC(=O)N1 AK-90081 [0,0,0,1,1,0|1,0,0]=3 237 B8R1.51 O=C1NCC(C)(C)C1 AK118621 [0,0,0,1,1,0|2,0,0]=4 238 B8R1.51 O=C1OC(C)(C)CC1 AK-44637 [0,0,0,1,1,0|0,0,0]=2 239 B8R1.77 CC1(C)CC1C(O)=O AK-36306 [0,0,0,1,1,0|0,0,0]=2 240 B8R1.77 O=C([C@@H]1C(C)(C)C1)O AK-87982 [0,0,0,1,1,0|0,0,0]=2 241 B10R1.113 CN1CCCC(C1)C(O)=O AK-96687 [0,0,0,1,0,1|1,0,0]=3 242 B10R1.113 C[C@@H]1CCN[C@H](C1)C(=O)O AK-40828 [0,0,0,1,0,1|0,0,0]=2 243 B10R1.113 N[C@H]1CCC[C@H](C1)C(O)=O AK-59924 [0,0,0,1,0,1|1,0,0]=3 244 B10R1.113 O=C(C1CC(NCC1)=O)O AK-51685 [0,0,0,1,0,1|1,0,1]=4 245 B10R1.113 O=C(C1NC(C)CCC1)O AK-50292 [0,0,0,1,0,1|1,0,0]=3 246 B10R1.113 O=C([C@@H]1C[C@H](N)CCC1)O AK171951 [0,0,0,1,0,1|1,0,0]=3 247 B10R1.113 O=C([C@@H]1NCC[C@@H](O)C1)O AK552057 [0,0,0,1,0,1|1,0,0]=3 248 B10R1.113 O=C([C@H]1C[C@@H](N)CCC1)O AK171952 [0,0,0,1,0,1|1,0,0]=3 249 B10R1.113 OC(=O)C1CCCC(=O)C1 AK-64002 [0,0,0,1,0,1|1,0,1]=4 250 B10R1.113 OC1CN(C(C)C)CCC1 AK-46875 [0,0,0,1,0,1|1,0,1]=4 251 B10R1.128 C[N+]1(C)[C@H](C(O)=O)CCC1 AK142876 [0,0,0,1,0,1|1,0,0]=3 252 B10R1.128 O=C(C1CNCC1(C)C)O AK-29958 [0,0,0,1,0,1|0,0,0]=2 253 B10R1.13 CC1=CCC(C(C)=O)CC1 AK-49974 [0,1,0,1,0,0|1,0,1]=4 254 B10R1.13 CN(C)C1CCC(=O)CC1 AK-44354 [0,1,0,1,0,0|2,0,0]=4 255 B10R1.13 CN1CCC(CC1)C(N)=O AK101095 [0,1,0,1,0,0|2,0,0]=4 256 B10R1.13 CN1CCC(CC1)C(O)=O AK-48466 [0,1,0,1,0,0|1,0,0]=3 257 B10R1.13 C[C@H]1CC[C@@H](CC1)C(O)=O AK-45247 [0,1,0,1,0,0|0,0,0]=2 258 B10R1.13 N[C@H]1CC[C@@H](CC1)C(O)=O AK-29230 [0,1,0,1,0,0|1,0,0]=3 259 B10R1.13 N[C@H]1CC[C@H](CC1)C(O)=O AK-41665 [0,1,0,1,0,0|1,0,0]=3 260 B10R1.13 O=C(C1CCC(C)CC1)O AK164489 [0,1,0,1,0,0|0,0,0]=2 261 B10R1.13 O=C(C1CCC(CC1)=O)O AK107691 [0,1,0,1,0,0|1,0,1]=4 262 B10R1.13 O=C(C1CCN(C)CC1)O AK-47579 [0,1,0,1,0,0|1,0,0]=3 263 B10R1.13 O=C([C@H]1CC[C@@H](O)CC1)O AK-64579 [0,1,0,1,0,0|1,0,0]=3 264 B10R1.13 O=C([C@H]1CC[C@H](N)CC1)O AK-40159 [0,1,0,1,0,0|1,0,0]=3 265 B10R1.13 O=C([C@H]1CC[C@H](O)CC1)O AK116045 [0,1,0,1,0,0|1,0,0]=3 266 B10R1.13 O=C([C@H]1NC[C@@H](O)CC1)O AK172058 [0,1,0,1,0,0|1,0,0]=3 267 B10R1.13 O=C([C@H]1NC[C@@H](O)CC1)O AK172374 [0,1,0,1,0,0|1,0,0]=3 268 B10R1.13 OC1CCC(CC1)C(O)=O AK-64210 [0,1,0,1,0,0|1,0,0]=3 269 B10R1.14 O=C(C1CC(CC1)=O)OC AK-39983 [0,1,0,1,0,0|1,0,1]=4 270 B10R1.14 O=C(C1CC(N)CC1)OC AK144646 [0,1,0,1,0,0|1,0,0]=3 271 B10R1.14 O=C([C@@H]1C[C@@H](N)CC1)OC AK173650 [0,1,0,1,0,0|1,0,0]=3 272 B10R1.14 O=C([C@@H]1C[C@H](N)CC1)OC AK185405 [0,1,0,1,0,0|1,0,0]=3 273 B10R1.14 O=C([C@@H]1NC[C@@H](O)C1)OC AK-78648 [0,1,0,1,0,0|2,0,0]=4 274 B10R1.14 O=C([C@@H]1NC[C@H](O)C1)OC AK-51059 [0,1,0,1,0,0|2,0,0]=4 275 B10R1.14 O=C([C@H]1NC[C@@H](O)C1)OC AK-42167 [0,1,0,1,0,0|2,0,0]=4 276 B10R1.14 O=C([C@H]1NC[C@H](O)C1)OC AK-46722 [0,1,0,1,0,0|2,0,0]=4 277 B10R1.150 COC(=O)CC1CC(=O)C1 AK109408 [0,1,0,1,0,0|1,0,1]=4 278 B10R1.194 O=C(O)[C@H]1CCC(N1C)=O AK677593 [0,1,0,1,0,0|1,0,1]=4 279 B10R1.194 O=C([C@@H]1CCC(N1C)=O)O AK159732 [0,1,0,1,0,0|1,0,1]=4 280 B10R1.350 O=C(O)CCCC1(C)CC1 AK137230 [0,1,0,1,0,0|0,0,0]=2 281 B10R1.359 O=C(C1OC(C)(C)OC1)O AK-26192 [0,1,0,1,0,0|1,0,0]=3 282 B10R1.359 O=C(C1OC(C)(C)OC1)[O-] AK-48526 [0,1,0,1,0,0|1,0,1]=4 283 B10R1.359 O=C([C@H]1NCC(F)(F)C1)O AK-76610 [0,1,0,1,0,0|2,0,0]=4 284 B10R1.359 O=C([C@H]1NCC(F)(F)C1)O AK-78161 [0,1,0,1,0,0|2,0,0]=4 285 B10R1.329 O=C1CC(C)(C)CC(C)C1 AK122426 [0,1,0,1,0,0|1,0,0]=3 286 B10R1.329 O=C1CC(CC(C)(C)C1)=O AK-33057 [0,1,0,1,0,0|1,0,1]=4 287 B10R1.329 OC1CC(C)(C)CC(C)C1 AK117244 [0,1,0,1,0,0|1,0,1]=4 288 B10R2.14 O=C1NCC(C2CC2)C1 AK-77637 [0,0,0,2,0,0|2,0,0]=4 289 B10R2.178 O=C1C2CC(CC2)CN1 AK311924 [0,0,0,2,0,0|1,0,0]=3 290 B10R2.534 O=C1CCCC2(N1)CC2 AK205259 [0,0,0,2,0,0|1,0,0]=3 291 B6R0.2 C(C(=O)O)N(C)C AK-41194 [0,0,0,0,2,0|1,0,0]=3 292 B6R0.2 CC(C)CB(O)O AK-26354 [0,0,0,0,2,0|1,0,1]=4 293 B6R0.2 CC(NC(C)C)=O AK-86542 [0,0,0,0,2,0|2,0,0]=4 294 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [0,0,0,0,2,0|1,0,0]=3 295 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [0,0,0,0,2,0|1,0,0]=3 296 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [0,0,0,0,2,0|1,0,0]=3 297 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [0,0,0,0,2,0|1,0,1]=4 298 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [0,0,0,0,2,0|1,0,0]=3 299 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [0,0,0,0,2,0|1,0,0]=3 300 B6R0.2 C\C(C)=C\C(O)=O AK-65194 [0,0,0,0,2,0|0,0,2]=4 301 B6R0.2 O=C([O-])C[S+](C)C AK543883 [0,0,0,0,2,0|1,0,1]=4