0 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [0,0,0,0,0,0|0,0,0]=0 1 B7R0.6 CC(=O)NCC(O)=O AK-49883 [0,0,0,0,0,0|1,0,0]=1 2 B7R0.6 C[S+](CCC(O)=O)C AK114711 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.6 O=C(NNC(N)=S)C AK172993 [0,0,0,0,0,0|3,1,0]=4 4 B7R0.6 O=C(O)CCN(C)C AK-33348 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.6 O=C(O)CNC(N)=N AK144672 [0,0,0,0,0,0|3,0,0]=3 6 B7R0.6 O=C(O)\C=C/C(N)=O AK169998 [0,0,0,0,0,0|1,0,2]=3 7 B7R0.6 O=C(O)\C=C\C(O)=O AK115563 [0,0,0,0,0,0|1,0,2]=3 8 B7R0.6 O=C([O-])CCC([O-])=O AK397848 [0,0,0,0,0,0|1,0,1]=2 9 B6R0.4 CC(CCCCl)=O AK-48368 [1,0,0,0,0,0|1,0,1]=3 10 B6R0.4 CC(OCCBr)=O AK165045 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.4 CCCCB(O)O AK-44016 [1,0,0,0,0,0|1,0,2]=4 12 B6R0.4 CCCCC([O-])=O AK163205 [1,0,0,0,0,0|0,0,2]=3 13 B6R0.4 NC(OCCC)=O AK116320 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.4 O=C(N)NCCO AK121931 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.4 O=C(O)CCC#N AK-47909 [1,0,0,0,0,0|1,0,1]=3 16 B6R0.4 O=C(O)CCCCl AK113749 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.4 O=C(O)CCCN AK-43987 [1,0,0,0,0,0|1,0,1]=3 18 B6R0.4 O=C(O)CCNC AK155866 [1,0,0,0,0,0|1,0,0]=2 19 B6R0.4 O=C(O)CCOC AK-88477 [1,0,0,0,0,0|1,0,0]=2 20 B6R0.4 OC(=O)CCC#C AK-32594 [1,0,0,0,0,0|0,0,2]=3 21 B6R0.4 OCNCC(=O)[O-] AK-79027 [1,0,0,0,0,0|2,0,1]=4 22 B8R0.9 C(C(OC)=O)CC(O)=O AK-47290 [0,1,0,0,0,0|0,0,0]=1 23 B8R0.9 CC\C(C)=C\CC(O)=O AK146168 [0,1,0,0,0,0|1,0,1]=3 24 B8R0.9 O=C(O)CCC(CN)=O AK-30504 [0,1,0,0,0,0|0,0,0]=1 25 B8R0.9 O=C(O)CNC(CN)=O AK-46058 [0,1,0,0,0,0|1,0,0]=2 26 B8R0.9 O=C(O)CNC(OC)=O AK158445 [0,1,0,0,0,0|1,0,0]=2 27 B8R0.9 O=C(O)\C=C\C(OC)=O AK114632 [0,1,0,0,0,0|0,0,2]=3 28 B8R0.9 O=S(CCC(OC)=O)[O-] AK115883 [0,1,0,0,0,0|1,0,1]=3 29 B8R0.23 C(=O)([C@@H](NC(=O)C)C)O AK-44154 [0,1,0,0,0,0|1,0,0]=2 30 B8R0.23 C(C(C(O)=O)N)C(C)C AK-47516 [0,1,0,0,0,0|1,0,1]=3 31 B8R0.23 CC(C)C(N)CC(O)=O AK124272 [0,1,0,0,0,0|1,0,1]=3 32 B8R0.23 CC(C)C[C@@H](O)C(O)=O AK-90931 [0,1,0,0,0,0|1,0,1]=3 33 B8R0.23 CC(C)C[C@H](Br)C(O)=O AK549141 [0,1,0,0,0,0|1,0,1]=3 34 B8R0.23 CC(C)C[C@H](N)C(O)=O AK-81271 [0,1,0,0,0,0|1,0,1]=3 35 B8R0.23 CC(C)C[C@H](O)C(O)=O AK-58745 [0,1,0,0,0,0|1,0,1]=3 36 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK-86154 [0,1,0,0,0,0|1,0,1]=3 37 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK162605 [0,1,0,0,0,0|1,0,1]=3 38 B8R0.23 CC(C)[C@H](N)CC(O)=O AK-45075 [0,1,0,0,0,0|1,0,1]=3 39 B8R0.23 CC(C)[C@H](N)CC(O)=O AK115403 [0,1,0,0,0,0|1,0,1]=3 40 B8R0.23 C[C@@H](NC(C)=O)C(O)=O AK-80484 [0,1,0,0,0,0|1,0,0]=2 41 B8R0.23 C[C@@H](O)[C@H](N)CC(O)=O AK-23909 [0,1,0,0,0,0|0,0,2]=3 42 B8R0.23 NC(CC(N)=O)C(O)=O AK-44638 [0,1,0,0,0,0|1,0,0]=2 43 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK-81270 [0,1,0,0,0,0|2,0,1]=4 44 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK325911 [0,1,0,0,0,0|2,0,1]=4 45 B8R0.23 N[C@@H](CC(O)=O)C(O)=O AK-81235 [0,1,0,0,0,0|1,0,0]=2 46 B8R0.23 N[C@H](CC(C)C)C(O)=O AK-49689 [0,1,0,0,0,0|1,0,1]=3 47 B8R0.23 N[C@H](CC(N)=O)C(=O)O AK-54079 [0,1,0,0,0,0|1,0,0]=2 48 B8R0.23 N[C@H](CC(O)=O)C(O)=O AK-47468 [0,1,0,0,0,0|1,0,0]=2 49 B8R0.23 O=C(O)C(C)CC(O)=O AK114636 [0,1,0,0,0,0|1,0,0]=2 50 B8R0.23 O=C(O)CN(C)C(N)=N AK113717 [0,1,0,0,0,0|3,0,0]=4 51 B8R0.23 O=C(O)CN(C)C(N)=N AK158914 [0,1,0,0,0,0|3,0,0]=4 52 B8R0.23 O=C(O)[C@@H](N)CC(N)=O AK143332 [0,1,0,0,0,0|1,0,0]=2 53 B8R0.23 O=C(O)[C@@H](O)CC(O)=O AK-77850 [0,1,0,0,0,0|1,0,0]=2 54 B8R0.23 O=C(O)[C@H](O)CC(O)=O AK-88657 [0,1,0,0,0,0|1,0,0]=2 55 B8R0.29 CC(C)(C)OCC(O)=O AK-57788 [0,1,0,0,0,0|2,0,1]=4 56 B8R0.29 N[S](=O)(=O)CCC(=O)O AK-39876 [0,1,0,0,0,0|2,0,0]=3 57 B8R0.29 O=C(O)CCS(=O)(C)=O AK125200 [0,1,0,0,0,0|1,0,0]=2 58 B8R0.29 O=C(O)CNC(C)(C)C AK-75739 [0,1,0,0,0,0|2,0,1]=4 59 B8R0.29 OC(=O)CCC(F)(F)F AK-50531 [0,1,0,0,0,0|2,0,1]=4 60 B8R1.3 CN1CCC(=O)CC1 AK-39177 [0,0,0,1,0,0|3,0,0]=4 61 B8R1.3 O=C1CCC(=O)CC1 AK-47423 [0,0,0,1,0,0|1,0,0]=2 62 B8R1.3 O=C1CCC(C)=NN1 AK-88553 [0,0,0,1,0,0|2,0,0]=3 63 B8R1.3 O=C1CCC(N)CC1 AK-46313 [0,0,0,1,0,0|2,0,1]=4 64 B8R1.3 O=C1NCC(N)CC1 AK132996 [0,0,0,1,0,0|2,0,1]=4 65 B8R1.3 O=C1NCC(O)CC1 AK-54796 [0,0,0,1,0,0|1,0,2]=4 66 B8R1.3 O=C1NC[C@@H](N)CC1 AK121888 [0,0,0,1,0,0|2,0,1]=4 67 B8R1.3 O=C1NC[C@@H](O)CC1 AK-76841 [0,0,0,1,0,0|1,0,2]=4 68 B8R1.3 OC1CCC(=O)CC1 AK-46440 [0,0,0,1,0,0|1,0,1]=3 69 B8R1.23 CC(N1CC(O)C1)=O AK-40495 [0,0,0,1,0,0|2,0,1]=4 70 B8R1.23 O=C(C1CC(N1)=O)O AK-40842 [0,0,0,1,0,0|1,0,0]=2 71 B8R1.23 O=C(C1CC(O)C1)O AK-51692 [0,0,0,1,0,0|0,0,2]=3 72 B8R1.23 O=C(C1CN(C)C1)O AK-67585 [0,0,0,1,0,0|2,0,0]=3 73 B8R1.23 O=C([C@H]1C[C@@H](N)C1)O AK-29496 [0,0,0,1,0,0|1,0,1]=3 74 B8R1.23 O=C([C@H]1C[C@@H](O)C1)O AK-67699 [0,0,0,1,0,0|0,0,2]=3 75 B8R1.23 O=C([C@H]1C[C@H](O)C1)O AK129703 [0,0,0,1,0,0|0,0,2]=3 76 B8R1.23 O=C1CC(C1)C(=O)O AK-25641 [0,0,0,1,0,0|0,0,0]=1 77 B8R1.51 CC1(C)CCC(=O)N1 AK-90081 [0,0,0,1,0,0|2,0,1]=4 78 B8R1.51 O=C1OC(C)(C)CC1 AK-44637 [0,0,0,1,0,0|1,0,1]=3 79 B8R1.77 CC1(C)CC1C(O)=O AK-36306 [0,0,0,1,0,0|1,0,1]=3 80 B8R1.77 O=C([C@@H]1C(C)(C)C1)O AK-87982 [0,0,0,1,0,0|1,0,1]=3 81 B6R0.2 C(C(=O)O)N(C)C AK-41194 [0,0,0,0,1,0|2,0,0]=3 82 B6R0.2 CC(=O)NC(N)=N AK-47569 [0,0,0,0,1,0|3,0,0]=4 83 B6R0.2 CC(\C=C(N)\C)=O AK-39642 [0,0,0,0,1,0|2,0,1]=4 84 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [0,0,0,0,1,0|1,0,1]=3 85 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [0,0,0,0,1,0|1,0,1]=3 86 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [0,0,0,0,1,0|0,0,2]=3 87 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [0,0,0,0,1,0|0,0,3]=4 88 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [0,0,0,0,1,0|1,0,1]=3 89 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [0,0,0,0,1,0|1,0,1]=3 90 B6R0.2 C\C(C)=C\C(O)=O AK-65194 [0,0,0,0,1,0|1,0,1]=3 91 B6R0.2 O=C([O-])C[S+](C)C AK543883 [0,0,0,0,1,0|2,0,1]=4 92 B6R0.2 OC(=O)CC(O)=O AK-98172 [0,0,0,0,1,0|1,0,0]=2 93 B8R0.28 CC(OCOC(C)=O)=O AK112071 [0,0,0,0,0,1|2,0,0]=3 94 B8R0.28 O=C(O)CCCC(O)=O AK114297 [0,0,0,0,0,1|1,0,0]=2 95 B8R0.28 O=C(O)CCCN(C)C AK-50053 [0,0,0,0,0,1|2,0,0]=3 96 B8R0.28 O=C(O)\C=C\CN(C)C AK-44120 [0,0,0,0,0,1|2,0,1]=4 97 B8R0.28 O=C(O)\C=C\CN(C)C AK164346 [0,0,0,0,0,1|2,0,1]=4 98 B5R0.1 C#CCC(O)=O AK106962 [2,0,0,0,0,0|0,0,2]=4 99 B5R0.1 C(C(=O)O)NC AK-47434 [2,0,0,0,0,0|1,0,0]=3 100 B5R0.1 CC#CC(O)=O AK-49957 [2,0,0,0,0,0|0,0,2]=4 101 B5R0.1 CC(N)CCO AK-81869 [2,0,0,0,0,0|1,0,1]=4 102 B5R0.1 CCCB(O)O AK-47948 [2,0,0,0,0,0|1,0,1]=4 103 B5R0.1 CNCC(N)=O AK-90265 [2,0,0,0,0,0|2,0,0]=4 104 B5R0.1 C[C@@H](N)CCO AK-41725 [2,0,0,0,0,0|1,0,1]=4 105 B5R0.1 C[C@@H](O)CCO AK-86774 [2,0,0,0,0,0|0,0,2]=4 106 B5R0.1 C[C@H](N)CCO AK-41726 [2,0,0,0,0,0|1,0,1]=4 107 B5R0.1 NCCC(N)=O AK-26218 [2,0,0,0,0,0|2,0,0]=4 108 B5R0.1 NCCC(O)=O AK-41261 [2,0,0,0,0,0|1,0,0]=3 109 B5R0.1 O=C(N)CSC AK-34209 [2,0,0,0,0,0|2,0,0]=4 110 B5R0.1 O=CCN(C)C AK136086 [2,0,0,0,0,0|2,0,0]=4 111 B5R0.1 O=CCN(C)C AK172998 [2,0,0,0,0,0|2,0,0]=4 112 B5R0.1 O=P(CCN)O AK477259 [2,0,0,0,0,0|2,0,0]=4 113 B5R0.2 C=CCCCO AK325629 [2,0,0,0,0,0|0,0,2]=4 114 B5R0.2 OCCCNC AK112615 [2,0,0,0,0,0|1,0,1]=4 115 B7R0.2 CCC(N)CC(O)=O AK-45971 [1,1,0,0,0,0|0,0,1]=3 116 B7R0.2 CC[C@@H](N)CC(O)=O AK131267 [1,1,0,0,0,0|0,0,1]=3 117 B7R0.2 CC[C@H](N)CC(O)=O AK548217 [1,1,0,0,0,0|0,0,1]=3 118 B7R0.2 N[C@@H](CO)CC(O)=O AK-23884 [1,1,0,0,0,0|0,0,2]=4 119 B7R0.2 O=C(O)CC(OC)=O AK-77136 [1,1,0,0,0,0|1,0,1]=4 120 B7R0.2 O=C(O)C[C@H](N)CO AK-72526 [1,1,0,0,0,0|0,0,2]=4 121 B7R0.3 CCCCC(NN)=O AK114657 [1,1,0,0,0,0|1,0,1]=4 122 B7R0.3 COC(=O)CNC=O AK111067 [1,1,0,0,0,0|1,0,0]=3 123 B7R0.3 O=C(OC)CCCBr AK-94853 [1,1,0,0,0,0|1,0,1]=4 124 B7R0.3 O=C(OC)CCNC AK-85857 [1,1,0,0,0,0|1,0,0]=3 125 B7R0.4 C#CCCCC(O)=O AK112298 [1,1,0,0,0,0|0,0,2]=4 126 B7R0.4 C(CCC#N)C(O)=O AK-40359 [1,1,0,0,0,0|0,0,2]=4 127 B7R0.4 CC(OCCCCl)=O AK167628 [1,1,0,0,0,0|1,0,1]=4 128 B7R0.4 COCCCC(O)=O AK-76729 [1,1,0,0,0,0|0,0,1]=3 129 B7R0.4 NC(OCCCC)=O AK116656 [1,1,0,0,0,0|1,0,1]=4 130 B7R0.4 O=C(O)CCCCBr AK113954 [1,1,0,0,0,0|0,0,1]=3 131 B7R0.4 O=C(O)CCCCCl AK139351 [1,1,0,0,0,0|0,0,1]=3 132 B7R0.4 O=C(O)CCCCO AK198817 [1,1,0,0,0,0|0,0,1]=3 133 B7R0.5 C#CCC(N)C(O)=O AK323755 [1,1,0,0,0,0|0,0,2]=4 134 B7R0.5 C#CC[C@@H](N)C(O)=O AK107685 [1,1,0,0,0,0|0,0,2]=4 135 B7R0.5 C#CC[C@@H](N)C(O)=O AK158803 [1,1,0,0,0,0|0,0,2]=4 136 B7R0.5 C#CC[C@H](N)C(O)=O AK-93444 [1,1,0,0,0,0|0,0,2]=4 137 B7R0.5 C#CC[C@H](N)C(O)=O AK110719 [1,1,0,0,0,0|0,0,2]=4 138 B7R0.5 C=CC[C@@H](N)C(O)=O AK-26105 [1,1,0,0,0,0|0,0,1]=3 139 B7R0.5 C=CC[C@@H](N)C(O)=O AK-70926 [1,1,0,0,0,0|0,0,1]=3 140 B7R0.5 C=CC[C@H](N)C(O)=O AK-49452 [1,1,0,0,0,0|0,0,1]=3 141 B7R0.5 CCC[C@H](N)C(O)=O AK-44188 [1,1,0,0,0,0|0,0,1]=3 142 B7R0.5 CCC[C@H](O)C(O)=O AK129361 [1,1,0,0,0,0|0,0,1]=3 143 B7R0.5 COCC(N)C(O)=O AK-87739 [1,1,0,0,0,0|1,0,0]=3 144 B7R0.5 NC(CCO)C(O)=O AK-41514 [1,1,0,0,0,0|0,0,2]=4 145 B7R0.5 N[C@H](C(=O)O)COC AK-51321 [1,1,0,0,0,0|1,0,0]=3 146 B7R0.5 O=C(O)C(N)CCN AK-44002 [1,1,0,0,0,0|1,0,1]=4 147 B7R0.5 O=C(O)C(O)CCN AK-75839 [1,1,0,0,0,0|1,0,1]=4 148 B7R0.5 O=C(O)[C@@H](N)CCN AK-30471 [1,1,0,0,0,0|1,0,1]=4 149 B7R0.5 O=C(O)[C@@H](N)COC AK111305 [1,1,0,0,0,0|1,0,0]=3 150 B7R0.5 O=C(O)[C@@H](O)CCN AK-25383 [1,1,0,0,0,0|1,0,1]=4 151 B7R0.5 O=C(O)[C@H](N)CCO AK-27028 [1,1,0,0,0,0|0,0,2]=4 152 B7R0.5 O=C(O)[C@H](N)COC AK-26369 [1,1,0,0,0,0|1,0,0]=3 153 B7R0.5 O=C(O)[C@H](N)COC AK-77409 [1,1,0,0,0,0|1,0,0]=3 154 B7R0.5 [C@@H](C(=O)O)(CCO)N AK-23908 [1,1,0,0,0,0|0,0,2]=4 155 B7R0.5 [C@H](C(=O)O)(CCC)N AK-41024 [1,1,0,0,0,0|0,0,1]=3 156 B7R0.5 [C@H](N)(CSC)C(O)=O AK-44172 [1,1,0,0,0,0|1,0,0]=3 157 B7R0.8 CS(=O)(=O)CCCO AK-69410 [1,1,0,0,0,0|1,0,1]=4 158 B7R0.9 CC(C)(N)CC(O)=O AK-40032 [0,1,0,0,1,0|1,0,1]=4 159 B7R0.9 CS(=O)(=O)CC(O)=O AK-82795 [0,1,0,0,1,0|1,0,0]=3 160 B7R0.9 NC(CC(=O)O)(C)C AK-35892 [0,1,0,0,1,0|1,0,1]=4 161 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [0,1,0,0,1,0|1,0,1]=4 162 B7R0.16 CC(C)C(O)C(O)=O AK140040 [0,1,0,0,1,0|1,0,1]=4 163 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [0,1,0,0,1,0|1,0,1]=4 164 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [0,1,0,0,1,0|1,0,1]=4 165 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O AK-44858 [0,1,0,0,1,0|0,0,2]=4 166 B7R0.16 C[C@H](N(C)C)C(O)=O AK130686 [0,1,0,0,1,0|2,0,0]=4 167 B7R0.16 C[C@H](O)[C@@H](N)C(O)=O AK-76468 [0,1,0,0,1,0|0,0,2]=4 168 B7R0.16 NC(C(O)=O)C(O)=O AK-49231 [0,1,0,0,1,0|1,0,0]=3 169 B7R0.16 N[C@@H]([C@@H](O)C)C(O)=O AK-51518 [0,1,0,0,1,0|0,0,2]=4 170 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O AK-46647 [0,1,0,0,1,0|0,0,2]=4 171 B7R0.16 N[C@H]([C@H](O)C)C(O)=O AK-47520 [0,1,0,0,1,0|0,0,2]=4 172 B7R0.16 O=C(C(C(N)=O)N)N AK-48787 [0,1,0,0,1,0|2,0,0]=4 173 B9R0.1 C=C(C)CCCC(OC)=O AK550726 [0,1,0,0,0,1|1,0,0]=3 174 B9R0.1 COC(=O)CCCC(Cl)=O AK-78695 [0,1,0,0,0,1|1,0,0]=3 175 B9R0.1 COC(=O)CCCC(O)=O AK-76606 [0,1,0,0,0,1|0,0,0]=2 176 B9R0.7 C(C(C(O)=O)N)CC(N)=O AK-44182 [0,1,0,0,0,1|1,0,0]=3 177 B9R0.7 C[C@H](NCC(O)=O)C(O)=O AK146172 [0,1,0,0,0,1|1,0,0]=3 178 B9R0.7 NC(CCC(O)=O)C(O)=O AK-44032 [0,1,0,0,0,1|1,0,0]=3 179 B9R0.7 N[C@@H](CCC(N)=O)C(O)=O AK-81265 [0,1,0,0,0,1|1,0,0]=3 180 B9R0.7 N[C@H](CCC(N)=O)C(O)=O AK-44181 [0,1,0,0,0,1|1,0,0]=3 181 B9R0.7 O=C(O)[C@@H](N)CCC(O)=O AK-44364 [0,1,0,0,0,1|1,0,0]=3 182 B9R0.7 O=C(O)[C@@H](N)CCS(C)=O AK-78295 [0,1,0,0,0,1|1,0,0]=3 183 B9R0.7 O=C(O)[C@@H](N)COC(C)=O AK124368 [0,1,0,0,0,1|0,0,0]=2 184 B9R0.7 O=C(O)[C@H](N)CCC(O)=O AK-47369 [0,1,0,0,0,1|1,0,0]=3 185 B9R0.7 O=C([O-])[C@H](O)CCC([O-])=O AK-81818 [0,1,0,0,0,1|1,0,1]=4 186 B9R0.7 OC(=O)CCC(=O)C(O)=O AK-41634 [0,1,0,0,0,1|1,0,0]=3 187 B9R0.7 [C@H](N)(CCC(C)C)C(O)=O AK-34655 [0,1,0,0,0,1|1,0,1]=4 188 B9R0.53 CC(C)CC(N)CC(O)=O AK-34862 [0,1,0,0,0,1|1,0,1]=4 189 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-44602 [0,1,0,0,0,1|1,0,1]=4 190 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-89143 [0,1,0,0,0,1|1,0,1]=4 191 B9R0.53 CN(CC(O)=O)CC(O)=O AK-84522 [0,1,0,0,0,1|1,0,0]=3 192 B9R0.53 O=C(CC(O)=O)CC(O)=O AK-48328 [0,1,0,0,0,1|1,0,0]=3 193 B9R0.53 O=C(O)CC(N)CC(O)=O AK-81843 [0,1,0,0,0,1|1,0,0]=3 194 B9R0.21 O=C(OC)CCS(=O)(Cl)=O AK113516 [0,2,0,0,0,0|1,0,1]=4 195 B9R0.23 CC(C)C[C@@H](N)C(OC)=O AK-49948 [0,2,0,0,0,0|1,0,1]=4 196 B9R0.23 C[C@@H](NC(C)=O)C(OC)=O AK-80485 [0,2,0,0,0,0|1,0,0]=3 197 B9R0.23 C[C@H](NC(C)=O)C(OC)=O AK-80482 [0,2,0,0,0,0|1,0,0]=3 198 B9R0.23 N[C@@H](CC(C)C)C(OC)=O AK-47588 [0,2,0,0,0,0|1,0,1]=4 199 B9R0.23 O=C(O)CC(N)C(OC)=O AK162672 [0,2,0,0,0,0|0,0,0]=2 200 B9R0.23 O=C(O)C[C@H](N)C(OC)=O AK-41500 [0,2,0,0,0,0|0,0,0]=2 201 B9R0.24 COC(=O)CCC(=O)CN AK-79197 [0,2,0,0,0,0|0,0,0]=2 202 B9R0.24 O=C(OC)CNC(CN)=O AK129308 [0,2,0,0,0,0|1,0,0]=3 203 B9R0.24 O=C(OC)\C=C\C(OC)=O AK144836 [0,2,0,0,0,0|0,0,2]=4 204 B9R0.42 O=C(O)C(CC(OC)=O)=O AK159593 [0,2,0,0,0,0|0,0,1]=3 205 B9R0.42 O=C(O)C(N)CC(OC)=O AK109363 [0,2,0,0,0,0|0,0,0]=2 206 B9R0.42 O=C(O)[C@@H](N)CC(OC)=O AK-48824 [0,2,0,0,0,0|0,0,0]=2 207 B9R0.42 O=C(O)[C@H](C)CC(OC)=O AK-93758 [0,2,0,0,0,0|0,0,0]=2 208 B9R0.42 O=C(O)[C@H](N)CC(OC)=O AK112678 [0,2,0,0,0,0|0,0,0]=2 209 B9R0.42 [C@@H](N)(CC(=O)OC)C(O)=O AK-43922 [0,2,0,0,0,0|0,0,0]=2 210 B9R0.48 CC(CCC(OCC)=O)=O AK109266 [0,2,0,0,0,0|0,0,0]=2 211 B9R0.48 CCOC(=O)/C=C/C(O)=O AK-48066 [0,2,0,0,0,0|0,0,2]=4 212 B9R0.48 O=C(O)CCC(OCC)=O AK130461 [0,2,0,0,0,0|0,0,0]=2 213 B9R0.11 C(C(C(O)=O)(C)C)C(O)=O AK-47302 [0,2,0,0,0,0|1,0,0]=3 214 B9R0.11 CC(C)C[C@@](C)(N)C(O)=O AK167463 [0,2,0,0,0,0|1,0,1]=4 215 B9R0.11 CC(OC(C)(C)C(Cl)=O)=O AK109322 [0,2,0,0,0,0|2,0,0]=4 216 B9R0.39 CC(C)C[C@@H](CN)C(O)=O AK119214 [0,2,0,0,0,0|1,0,1]=4 217 B9R0.39 CC(C)C[C@H](CN)C(O)=O AK119217 [0,2,0,0,0,0|1,0,1]=4 218 B9R0.39 CC(C)C[C@H](NC)C(O)=O AK107655 [0,2,0,0,0,0|1,0,1]=4 219 B9R0.39 CCC(NC(C)=O)C(O)=O AK170144 [0,2,0,0,0,0|1,0,0]=3 220 B9R0.39 CC[C@@H](NC(C)=O)C(O)=O AK-87748 [0,2,0,0,0,0|1,0,0]=3 221 B9R0.39 N([C@H](CC(=O)O)C(=O)O)C AK-44365 [0,2,0,0,0,0|1,0,0]=3 222 B9R0.39 O=C(O)CC(C(O)=O)NC AK-47942 [0,2,0,0,0,0|1,0,0]=3 223 B9R0.39 SC[C@@H](C(O)=O)NC(C)=O AK-46577 [0,2,0,0,0,0|1,0,0]=3 224 B9R0.57 CC(C)(C)C[C@@H](N)C(O)=O AK130118 [0,2,0,0,0,0|1,0,1]=4 225 B9R0.57 CC(C)(F)C[C@H](N)C(O)=O AK314940 [0,2,0,0,0,0|1,0,1]=4 226 B9R0.57 N[C@@H](CS(=O)(O)=O)C(O)=O AK322574 [0,2,0,0,0,0|2,0,0]=4 227 B9R0.79 CC(C)[C@H](O)[C@H](N)C(O)=O AK122524 [0,2,0,0,0,0|1,0,1]=4 228 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(O)=O AK105884 [0,2,0,0,0,0|1,0,0]=3 229 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(O)=O AK-49760 [0,2,0,0,0,0|1,0,0]=3 230 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(O)=O AK105865 [0,2,0,0,0,0|1,0,0]=3 231 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(O)=O AK116146 [0,2,0,0,0,0|1,0,0]=3 232 B9R0.79 OC([C@@H]([C@H](C(O)=O)O)O)=O AK389895 [0,2,0,0,0,0|1,0,0]=3 233 B9R0.79 O[C@@H]([C@@H](C(O)=O)O)C(O)=O AK-50758 [0,2,0,0,0,0|1,0,0]=3 234 B7R1.2 O=C1CCC(O1)=O AK139125 [1,0,0,1,0,0|0,0,0]=2 235 B7R1.2 O=C1COC(C)=C1 AK142223 [1,0,0,1,0,0|2,0,0]=4 236 B7R1.2 O=C1NC(CC1)=O AK550047 [1,0,0,1,0,0|1,0,0]=3 237 B7R1.2 O=C1NC(CN1)=O AK307300 [1,0,0,1,0,0|2,0,0]=4 238 B7R1.2 O=C1NC(CO1)=O AK-80133 [1,0,0,1,0,0|2,0,0]=4 239 B7R1.2 O=C1NCC(O)C1 AK-64271 [1,0,0,1,0,0|1,0,1]=4 240 B7R1.2 O=C1NC[C@H](O)C1 AK-34216 [1,0,0,1,0,0|1,0,1]=4 241 B7R1.2 O=C1OC(C)=CC1 AK601784 [1,0,0,1,0,0|0,0,1]=3 242 B7R1.2 O=C1OC(C)CC1 AK117314 [1,0,0,1,0,0|0,0,1]=3 243 B7R1.2 O=C1OC[C@@H](C)O1 AK109386 [1,0,0,1,0,0|1,0,1]=4 244 B7R1.2 O=C1OC[C@H](C)O1 AK109427 [1,0,0,1,0,0|1,0,1]=4 245 B7R1.2 O=C1SCC(N1)=O AK-46286 [1,0,0,1,0,0|2,0,0]=4 246 B7R1.2 O[C@@H]1CNC(=O)C1 AK-36094 [1,0,0,1,0,0|1,0,1]=4 247 B7R1.3 C1C(=O)CCNC1 AK-46400 [1,0,0,1,0,0|2,0,0]=4 248 B7R1.3 O=C1CCCCO1 AK101117 [1,0,0,1,0,0|0,0,1]=3 249 B7R1.3 O=C1CCCOC1 AK-32516 [1,0,0,1,0,0|0,0,1]=3 250 B7R1.3 O=C1CCOCC1 AK-25731 [1,0,0,1,0,0|2,0,0]=4 251 B7R1.3 O=C1CCSCC1 AK-25499 [1,0,0,1,0,0|2,0,0]=4 252 B7R1.3 O=C1CNCCC1 AK-38925 [1,0,0,1,0,0|1,0,1]=4 253 B7R1.3 O=C1CNCCC1 AK-64363 [1,0,0,1,0,0|1,0,1]=4 254 B7R1.3 O=C1COCCN1 AK-37649 [1,0,0,1,0,0|1,0,1]=4 255 B7R1.3 O=C1CSCCC1 AK112945 [1,0,0,1,0,0|0,1,1]=4 256 B7R1.3 O=C1OCCOC1 AK117129 [1,0,0,1,0,0|1,0,1]=4 257 B7R1.10 N#CC1CC(C1)=O AK-33992 [1,0,0,1,0,0|1,0,1]=4 258 B7R1.10 O=C1CC(CBr)C1 AK135042 [1,0,0,1,0,0|1,0,1]=4 259 B7R1.12 O=C(C1C(F)C1)O AK-73995 [1,0,0,1,0,0|1,0,1]=4 260 B7R1.12 O=C([C@H]1[C@@H](F)C1)O AK161119 [1,0,0,1,0,0|1,0,1]=4 261 B7R1.12 O=C([C@H]1[C@H](F)C1)O AK161248 [1,0,0,1,0,0|1,0,1]=4 262 B7R1.18 C(=O)(C1OCC1)O AK-38212 [1,0,0,1,0,0|0,0,2]=4 263 B7R1.18 N1CC[C@@H]1C(=O)O AK-23961 [1,0,0,1,0,0|1,0,1]=4 264 B7R1.18 O=C(C1CCC1)N AK117552 [1,0,0,1,0,0|1,0,1]=4 265 B7R1.18 O=C(C1CNC1)O AK-21934 [1,0,0,1,0,0|1,0,0]=3 266 B7R1.18 O=C([C@@H]1NCC1)O AK118698 [1,0,0,1,0,0|1,0,1]=4 267 B7R1.18 OC(=O)C1CCN1 AK-27256 [1,0,0,1,0,0|1,0,1]=4 268 B9R1.35 CC(N1CC(O)CC1)=O AK-83647 [0,0,0,1,0,1|1,0,1]=4 269 B9R1.35 N1(CC(C(=O)O)CC1)C AK-27826 [0,0,0,1,0,1|2,0,0]=4 270 B9R1.35 O=C(C1CC(N)CC1)O AK-95492 [0,0,0,1,0,1|1,0,1]=4 271 B9R1.35 O=C(C1CC(NC1)=O)N AK-42143 [0,0,0,1,0,1|1,0,0]=3 272 B9R1.35 O=C(C1CCC(N1)=O)O AK-41431 [0,0,0,1,0,1|1,0,0]=3 273 B9R1.35 O=C(C1CCC(O1)=O)O AK154758 [0,0,0,1,0,1|1,0,0]=3 274 B9R1.35 O=C(O)[C@@H]1NC[C@@H](O)C1 AK-40161 [0,0,0,1,0,1|0,0,2]=4 275 B9R1.35 O=C(O)[C@H]1NC[C@H](O)C1 AK-26056 [0,0,0,1,0,1|0,0,2]=4 276 B9R1.35 O=C([C@@H]1CC(CC1)=O)O AK100868 [0,0,0,1,0,1|0,0,0]=2 277 B9R1.35 O=C([C@@H]1CCC(N1)=O)O AK-61177 [0,0,0,1,0,1|1,0,0]=3 278 B9R1.35 O=C([C@@H]1NC[C@@H](N)C1)O AK-42168 [0,0,0,1,0,1|1,0,1]=4 279 B9R1.35 O=C([C@@H]1NC[C@@H](O)C1)O AK-41934 [0,0,0,1,0,1|0,0,2]=4 280 B9R1.35 O=C([C@H]1CC(CC1)=O)O AK-99964 [0,0,0,1,0,1|0,0,0]=2 281 B9R1.35 O=C([C@H]1CCC(N1)=O)O AK-46027 [0,0,0,1,0,1|1,0,0]=3 282 B9R1.35 O=C([C@H]1CCC(O1)=O)O AK-39191 [0,0,0,1,0,1|1,0,0]=3 283 B9R1.35 O=C([C@H]1C[C@@H](N)CC1)O AK159207 [0,0,0,1,0,1|1,0,1]=4 284 B9R1.35 O=C([C@H]1C[C@H](N)CC1)O AK163486 [0,0,0,1,0,1|1,0,1]=4 285 B9R1.35 O=C([C@H]1NC(SC1)=O)O AK-30315 [0,0,0,1,0,1|1,0,0]=3 286 B9R1.35 O=C([C@H]1NC[C@@H](N)C1)O AK133481 [0,0,0,1,0,1|1,0,1]=4 287 B9R1.35 O=C([C@H]1NC[C@@H](O)C1)O AK-38980 [0,0,0,1,0,1|0,0,2]=4 288 B9R1.35 O=C([C@H]1NC[C@@H](O)C1)O AK-75743 [0,0,0,1,0,1|0,0,2]=4 289 B9R1.35 O=C([C@H]1NC[C@H](O)C1)O AK162668 [0,0,0,1,0,1|0,0,2]=4 290 B9R1.35 O=C1CC(CC1)C(=O)O AK-31826 [0,0,0,1,0,1|0,0,0]=2 291 B9R1.35 O=C1CN(C(C)=O)CC1 AK159618 [0,0,0,1,0,1|1,0,0]=3 292 B9R1.35 OC(=O)[C@@H]1C[C@H](F)CN1 AK-30114 [0,0,0,1,0,1|1,0,1]=4 293 B9R1.35 O[C@H]1CN[C@H](C1)C(=O)O AK-39011 [0,0,0,1,0,1|0,0,2]=4 294 B9R1.35 [C@H]1(NC[C@H](O)C1)C(=O)O AK-46403 [0,0,0,1,0,1|0,0,2]=4 295 B9R1.53 CC(OC1CC(C1)=O)=O AK118872 [0,0,0,1,0,1|1,0,0]=3 296 B9R1.53 CC(OC1NC(C1)=O)=O AK-34520 [0,0,0,1,0,1|1,0,0]=3 297 B9R1.1 O=C1CCC(CO)CC1 AK114473 [0,1,0,1,0,0|1,0,1]=4 298 B9R1.1 O=C1CCC(OC)CC1 AK-58310 [0,1,0,1,0,0|1,0,1]=4 299 B9R1.1 O=CC1CCC(CC1)=O AK-46502 [0,1,0,1,0,0|1,0,1]=4 300 B9R1.10 O=C1NCC(C)(O)CC1 AK151491 [0,1,0,1,0,0|1,0,1]=4 301 B9R1.10 O=[S]1(CCC(CC1)=O)=O AK-33694 [0,1,0,1,0,0|1,0,1]=4 302 B9R1.69 CC1CCC(=O)NC1=O AK-80663 [0,1,0,1,0,0|1,0,1]=4 303 B9R1.82 COC(=O)C1CC(=C)C1 AK-64988 [0,1,0,1,0,0|1,0,0]=3 304 B9R1.82 COC(=O)C1CC(Cl)C1 AK-87277 [0,1,0,1,0,0|1,0,1]=4 305 B9R1.82 O=C(C1CC(C1)=O)OC AK-77056 [0,1,0,1,0,0|0,0,0]=2 306 B9R1.82 O=C(C1CC(O)C1)OC AK-64949 [0,1,0,1,0,0|0,0,2]=4 307 B9R1.82 O=C([C@H]1C[C@@H](N)C1)OC AK129632 [0,1,0,1,0,0|1,0,1]=4 308 B9R1.82 O=C([C@H]1C[C@@H](O)C1)OC AK155438 [0,1,0,1,0,0|0,0,2]=4 309 B9R1.82 O=C([C@H]1C[C@H](O)C1)OC AK137942 [0,1,0,1,0,0|0,0,2]=4 310 B9R1.112 O=C(O)[C@@H](N)CC1CC1 AK-46409 [0,1,0,1,0,0|1,0,1]=4 311 B9R1.112 O=C(O)[C@H](N)CC1CC1 AK-44500 [0,1,0,1,0,0|1,0,1]=4 312 B9R1.164 CC1(C)CC(C1)C(O)=O AK-74159 [0,1,0,1,0,0|1,0,1]=4 313 B9R1.164 O=C(C1CC(F)(F)C1)O AK-45886 [0,1,0,1,0,0|1,0,1]=4 314 B9R1.164 O=C(C1CS(C1)(=O)=O)O AK144132 [0,1,0,1,0,0|1,0,0]=3 315 B5R0.5 C(C(=O)O)(=O)O AK-40231 [0,0,0,0,2,0|1,0,0]=3 316 B5R0.5 C=C(F)C(O)=O AK107642 [0,0,0,0,2,0|1,0,1]=4 317 B5R0.5 C[C@@H](N)C(O)=O AK-47635 [0,0,0,0,2,0|1,0,1]=4 318 B5R0.5 N[C@@H](C)C(O)=O AK-49082 [0,0,0,0,2,0|1,0,1]=4 319 B5R0.5 N[C@@H](C)C(O)=O AK650445 [0,0,0,0,2,0|1,0,1]=4 320 B5R0.5 O=C(O)C(O)=O AK116416 [0,0,0,0,2,0|1,0,0]=3 321 B5R0.5 O=C([O-])C([O-])=O AK112218 [0,0,0,0,2,0|1,0,1]=4 322 B9R0.55 CC(=O)CCCCC(O)=O AK-48369 [0,0,0,0,0,2|0,0,0]=2