0 B8R0.9 C(C(OC)=O)CC(O)=O AK-47290 [0,0,0,0,0,0|2,0,2]=4 1 B8R0.9 O=C(O)CCC(CN)=O AK-30504 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.4 C#CCCCC(O)=O AK112298 [1,0,0,0,0,0|0,0,2]=3 3 B7R0.4 C(CCC#N)C(O)=O AK-40359 [1,0,0,0,0,0|1,0,1]=3 4 B7R0.4 COCCCC(O)=O AK-76729 [1,0,0,0,0,0|1,0,1]=3 5 B7R0.4 O=C(O)CCCCBr AK113954 [1,0,0,0,0,0|1,0,1]=3 6 B7R0.4 O=C(O)CCCCCl AK139351 [1,0,0,0,0,0|1,0,1]=3 7 B7R0.4 O=C(O)CCCCO AK198817 [1,0,0,0,0,0|1,0,1]=3 8 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [1,0,0,0,0,0|1,0,2]=4 9 B7R0.6 C[S+](CCC(O)=O)C AK114711 [1,0,0,0,0,0|2,0,1]=4 10 B7R0.6 O=C(O)CCN(C)C AK-33348 [1,0,0,0,0,0|2,0,1]=4 11 B7R0.6 O=C(O)CNC(N)=N AK144672 [1,0,0,0,0,0|2,0,1]=4 12 B9R0.7 C(C(C(O)=O)N)CC(N)=O AK-44182 [0,1,0,0,0,0|2,0,0]=3 13 B9R0.7 C[C@H](NCC(O)=O)C(O)=O AK146172 [0,1,0,0,0,0|3,0,0]=4 14 B9R0.7 NC(CCC(O)=O)C(O)=O AK-44032 [0,1,0,0,0,0|1,0,0]=2 15 B9R0.7 N[C@@H](CCC(N)=O)C(O)=O AK-81265 [0,1,0,0,0,0|2,0,0]=3 16 B9R0.7 N[C@H](CCC(N)=O)C(O)=O AK-44181 [0,1,0,0,0,0|2,0,0]=3 17 B9R0.7 O=C(O)[C@@H](N)CCC(O)=O AK-44364 [0,1,0,0,0,0|1,0,0]=2 18 B9R0.7 O=C(O)[C@@H](N)CCS(C)=O AK-78295 [0,1,0,0,0,0|3,0,0]=4 19 B9R0.7 O=C(O)[C@@H](N)COC(C)=O AK124368 [0,1,0,0,0,0|3,0,0]=4 20 B9R0.7 O=C(O)[C@H](N)CCC(O)=O AK-47369 [0,1,0,0,0,0|1,0,0]=2 21 B9R0.7 O=C([O-])[C@H](O)CCC([O-])=O AK-81818 [0,1,0,0,0,0|2,0,1]=4 22 B9R0.7 OC(=O)CCC(=O)C(O)=O AK-41634 [0,1,0,0,0,0|2,0,1]=4 23 B9R1.1 O=CC1CCC(CC1)=O AK-46502 [0,0,0,1,0,0|3,0,0]=4 24 B9R1.35 N[C@H]1C=C[C@@H](C(O)=O)C1 AK-65072 [0,0,0,1,0,0|0,0,0]=1 25 B9R1.35 N[C@H]1C=C[C@@H](C(O)=O)C1 AK113066 [0,0,0,1,0,0|0,0,0]=1 26 B9R1.35 O=C(C1CC(N)CC1)O AK-95492 [0,0,0,1,0,0|0,0,2]=3 27 B9R1.35 O=C(O)[C@@H]1NC[C@@H](O)C1 AK-40161 [0,0,0,1,0,0|2,0,1]=4 28 B9R1.35 O=C(O)[C@H]1NC[C@H](O)C1 AK-26056 [0,0,0,1,0,0|2,0,1]=4 29 B9R1.35 O=C([C@@H]1NC[C@@H](N)C1)O AK-42168 [0,0,0,1,0,0|1,0,1]=3 30 B9R1.35 O=C([C@@H]1NC[C@@H](O)C1)O AK-41934 [0,0,0,1,0,0|2,0,1]=4 31 B9R1.35 O=C([C@H]1C[C@@H](N)CC1)O AK159207 [0,0,0,1,0,0|0,0,2]=3 32 B9R1.35 O=C([C@H]1C[C@H](N)CC1)O AK163486 [0,0,0,1,0,0|0,0,2]=3 33 B9R1.35 O=C([C@H]1NC[C@@H](N)C1)O AK133481 [0,0,0,1,0,0|1,0,1]=3 34 B9R1.35 O=C([C@H]1NC[C@@H](O)C1)O AK-38980 [0,0,0,1,0,0|2,0,1]=4 35 B9R1.35 O=C([C@H]1NC[C@@H](O)C1)O AK-75743 [0,0,0,1,0,0|2,0,1]=4 36 B9R1.35 O=C([C@H]1NC[C@H](O)C1)O AK162668 [0,0,0,1,0,0|2,0,1]=4 37 B9R1.35 OC(=O)[C@@H]1C[C@H](F)CN1 AK-30114 [0,0,0,1,0,0|2,0,1]=4 38 B9R1.35 O[C@H]1CN[C@H](C1)C(=O)O AK-39011 [0,0,0,1,0,0|2,0,1]=4 39 B9R1.35 [C@H]1(NC[C@H](O)C1)C(=O)O AK-46403 [0,0,0,1,0,0|2,0,1]=4 40 B9R1.69 C1C(N)C(=O)NC(=O)C1 AK-46561 [0,0,0,1,0,0|2,0,0]=3 41 B9R1.69 CC1CCC(=O)NC1=O AK-80663 [0,0,0,1,0,0|3,0,0]=4 42 B7R0.2 CCC(N)CC(O)=O AK-45971 [0,0,0,0,1,0|0,0,2]=3 43 B7R0.2 CC[C@@H](N)CC(O)=O AK131267 [0,0,0,0,1,0|0,0,2]=3 44 B7R0.2 CC[C@H](N)CC(O)=O AK548217 [0,0,0,0,1,0|0,0,2]=3 45 B7R0.2 N[C@@H](CO)CC(O)=O AK-23884 [0,0,0,0,1,0|1,0,1]=3 46 B7R0.2 O=C(O)C[C@H](N)CO AK-72526 [0,0,0,0,1,0|1,0,1]=3 47 B6R0.4 CC(CCCCl)=O AK-48368 [2,0,0,0,0,0|2,0,0]=4 48 B6R0.4 CCCCC([O-])=O AK163205 [2,0,0,0,0,0|0,0,2]=4 49 B6R0.4 O=C(O)CCC#N AK-47909 [2,0,0,0,0,0|0,0,2]=4 50 B6R0.4 O=C(O)CCCCl AK113749 [2,0,0,0,0,0|1,0,0]=3 51 B6R0.4 O=C(O)CCCN AK-43987 [2,0,0,0,0,0|0,0,0]=2 52 B6R0.4 O=C(O)CCNC AK155866 [2,0,0,0,0,0|1,0,1]=4 53 B6R0.4 O=C(O)CCOC AK-88477 [2,0,0,0,0,0|1,0,1]=4 54 B6R0.4 OC(=O)CCC#C AK-32594 [2,0,0,0,0,0|0,0,2]=4 55 B6R0.6 C=CCCCCBr AK-48086 [2,0,0,0,0,0|1,0,1]=4 56 B6R0.6 ClCCCCC=O AK110863 [2,0,0,0,0,0|1,0,1]=4 57 B6R0.6 O=CCCCCO AK-40206 [2,0,0,0,0,0|1,0,1]=4 58 B8R0.5 C=CC[C@@H](N)CC(O)=O AK111359 [1,1,0,0,0,0|0,0,0]=2 59 B8R0.5 CCC[C@H](N)CC(O)=O AK131282 [1,1,0,0,0,0|0,0,2]=4 60 B8R0.7 C#CCCCCC(O)=O AK-40047 [1,1,0,0,0,0|0,0,2]=4 61 B8R0.7 O=C(O)CCCCCBr AK-35122 [1,1,0,0,0,0|0,0,2]=4 62 B8R0.7 O=C(O)CCCCCN AK144762 [1,1,0,0,0,0|0,0,2]=4 63 B8R0.7 O=C(O)CCCCCO AK-41893 [1,1,0,0,0,0|0,0,2]=4 64 B8R0.7 O=C(O)COCCOC AK-33517 [1,1,0,0,0,0|1,0,1]=4 65 B8R0.7 OC(=O)CCCCCCl AK-48239 [1,1,0,0,0,0|0,0,2]=4 66 B8R0.28 O=C(O)CCCC(O)=O AK114297 [1,1,0,0,0,0|1,0,0]=3 67 B8R0.28 O=C(O)CCCN(C)C AK-50053 [1,1,0,0,0,0|1,0,1]=4 68 B8R0.23 C(C(C(O)=O)N)C(C)C AK-47516 [1,1,0,0,0,0|1,0,1]=4 69 B8R0.23 CC(C)C(N)CC(O)=O AK124272 [1,1,0,0,0,0|1,0,1]=4 70 B8R0.23 CC(C)C[C@@H](O)C(O)=O AK-90931 [1,1,0,0,0,0|1,0,1]=4 71 B8R0.23 CC(C)C[C@H](Br)C(O)=O AK549141 [1,1,0,0,0,0|1,0,1]=4 72 B8R0.23 CC(C)C[C@H](N)C(O)=O AK-81271 [1,1,0,0,0,0|1,0,1]=4 73 B8R0.23 CC(C)C[C@H](O)C(O)=O AK-58745 [1,1,0,0,0,0|1,0,1]=4 74 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK-86154 [1,1,0,0,0,0|1,0,1]=4 75 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK162605 [1,1,0,0,0,0|1,0,1]=4 76 B8R0.23 CC(C)[C@H](N)CC(O)=O AK-45075 [1,1,0,0,0,0|1,0,1]=4 77 B8R0.23 CC(C)[C@H](N)CC(O)=O AK115403 [1,1,0,0,0,0|1,0,1]=4 78 B8R0.23 C[C@@H](O)[C@H](N)CC(O)=O AK-23909 [1,1,0,0,0,0|1,0,1]=4 79 B8R0.23 NC(CC(N)=O)C(O)=O AK-44638 [1,1,0,0,0,0|1,0,1]=4 80 B8R0.23 N[C@H](CC(C)C)C(O)=O AK-49689 [1,1,0,0,0,0|1,0,1]=4 81 B8R0.23 N[C@H](CC(N)=O)C(=O)O AK-54079 [1,1,0,0,0,0|1,0,1]=4 82 B8R0.23 O=C(O)[C@@H](N)CC(N)=O AK143332 [1,1,0,0,0,0|1,0,1]=4 83 B8R0.29 N[S](=O)(=O)CCC(=O)O AK-39876 [1,1,0,0,0,0|2,0,0]=4 84 B8R0.29 OC(=O)CCC(F)(F)F AK-50531 [1,1,0,0,0,0|2,0,0]=4 85 B10R0.98 O=C(O)[C@H](N)CCCC(O)=O AK-44090 [0,1,0,0,0,1|1,0,0]=3 86 B10R0.43 O=C(O)C(F)(F)CCC(O)=O AK126438 [0,2,0,0,0,0|2,0,0]=4 87 B10R0.96 O=C(O)CC(N)CCC(O)=O AK-45967 [0,2,0,0,0,0|0,0,1]=3 88 B8R1.1 O=C1NC(CO)CC1 AK114000 [1,0,0,1,0,0|1,0,1]=4 89 B8R1.1 O=C1N[C@@H](CBr)CC1 AK-45071 [1,0,0,1,0,0|1,0,1]=4 90 B8R1.1 O=C1N[C@H](CBr)CC1 AK-45147 [1,0,0,1,0,0|1,0,1]=4 91 B8R1.1 OC[C@@H]1CCC(=O)N1 AK-25498 [1,0,0,1,0,0|1,0,1]=4 92 B8R1.1 OC[C@H]1CCC(=O)N1 AK-26242 [1,0,0,1,0,0|1,0,1]=4 93 B8R1.3 O=C1CCC(N)CC1 AK-46313 [1,0,0,1,0,0|0,0,2]=4 94 B8R1.3 O=C1COC(O)C=C1 AK-82130 [1,0,0,1,0,0|2,0,0]=4 95 B8R1.3 O=C1NCC(N)CC1 AK132996 [1,0,0,1,0,0|1,0,1]=4 96 B8R1.3 O=C1NC[C@@H](N)CC1 AK121888 [1,0,0,1,0,0|1,0,1]=4 97 B8R1.4 NC=1CCCC(C1)=O AK-49851 [1,0,0,1,0,0|2,0,0]=4 98 B8R1.4 O=C1CC(CCC1)=O AK-44688 [1,0,0,1,0,0|2,0,0]=4 99 B8R1.4 O=C1CSCC(O1)=O AK307186 [1,0,0,1,0,0|2,0,0]=4 100 B8R1.7 O1CCC[C@@H]1C(=O)O AK-50525 [1,0,0,1,0,0|1,0,1]=4 101 B8R1.7 O1CCC[C@H]1C(=O)O AK-36642 [1,0,0,1,0,0|1,0,1]=4 102 B8R1.7 O=C(C1=CCCC1)O AK-33463 [1,0,0,1,0,0|0,0,2]=4 103 B8R1.7 O=C(C1CC=CC1)O AK-36334 [1,0,0,1,0,0|0,0,2]=4 104 B8R1.7 O=C(C1CCCC1)O AK-39169 [1,0,0,1,0,0|0,0,2]=4 105 B8R1.7 O=C(C1COCC1)O AK-44786 [1,0,0,1,0,0|1,0,1]=4 106 B8R1.7 O=C(O)[C@@H]1NCCC1 AK-46775 [1,0,0,1,0,0|1,0,1]=4 107 B8R1.7 O=C(O)[C@H]1NCCC1 AK-44539 [1,0,0,1,0,0|1,0,1]=4 108 B8R1.7 O=C([C@H]1COCC1)O AK-30108 [1,0,0,1,0,0|1,0,1]=4 109 B8R1.7 O=C([C@H]1NCC=C1)O AK-77612 [1,0,0,1,0,0|1,0,0]=3 110 B8R1.7 O=[C@@]([C@@H]1CNCC1)O AK-74153 [1,0,0,1,0,0|1,0,1]=4 111 B8R1.7 OC(=O)C1CCCN1 AK-54077 [1,0,0,1,0,0|1,0,1]=4 112 B8R1.7 OC(=O)C1CCCO1 AK-60899 [1,0,0,1,0,0|1,0,1]=4 113 B8R1.7 OC(=O)[C@@H]1CCNC1 AK-29667 [1,0,0,1,0,0|1,0,1]=4 114 B8R1.7 OC(=O)[C@H]1CCNC1 AK-73148 [1,0,0,1,0,0|1,0,1]=4 115 B8R1.7 [C@@H]1(NCC=C1)C(O)=O AK-45899 [1,0,0,1,0,0|1,0,0]=3 116 B8R1.34 O=C(O)CC1CCC1 AK-76669 [1,0,0,1,0,0|0,0,2]=4 117 B8R1.23 O=C(C1CC(N1)=O)O AK-40842 [1,0,0,1,0,0|1,0,1]=4 118 B8R1.23 O=C(C1CC(O)C1)O AK-51692 [1,0,0,1,0,0|1,0,1]=4 119 B8R1.23 O=C([C@H]1C[C@@H](N)C1)O AK-29496 [1,0,0,1,0,0|0,0,1]=3 120 B8R1.23 O=C([C@H]1C[C@@H](O)C1)O AK-67699 [1,0,0,1,0,0|1,0,1]=4 121 B8R1.23 O=C([C@H]1C[C@H](O)C1)O AK129703 [1,0,0,1,0,0|1,0,1]=4 122 B8R1.51 O=C1OC(C)(C)CC1 AK-44637 [1,0,0,1,0,0|1,0,1]=4 123 B8R1.77 CC1(C)CC1C(O)=O AK-36306 [1,0,0,1,0,0|1,0,1]=4 124 B8R1.77 O=C([C@@H]1C(C)(C)C1)O AK-87982 [1,0,0,1,0,0|1,0,1]=4 125 B8R1.18 O=C1C(C)CC(O1)=O AK113612 [0,0,0,1,1,0|2,0,0]=4 126 B10R1.13 N[C@H]1CC[C@@H](CC1)C(O)=O AK-29230 [0,0,0,1,0,1|0,0,2]=4 127 B10R1.13 N[C@H]1CC[C@H](CC1)C(O)=O AK-41665 [0,0,0,1,0,1|0,0,2]=4 128 B10R1.13 O=C([C@H]1CC[C@H](N)CC1)O AK-40159 [0,0,0,1,0,1|0,0,2]=4 129 B10R1.349 O=C([C@H]1C[C@H](C(O)=O)C1)O AK129138 [0,1,0,1,0,0|2,0,0]=4 130 B10R1.113 N[C@H]1CCC[C@H](C1)C(O)=O AK-59924 [0,1,0,1,0,0|0,0,2]=4 131 B10R1.113 O=C([C@@H]1C[C@H](N)CCC1)O AK171951 [0,1,0,1,0,0|0,0,2]=4 132 B10R1.113 O=C([C@H]1C[C@@H](N)CCC1)O AK171952 [0,1,0,1,0,0|0,0,2]=4 133 B10R1.66 O=C(O)CCC1=CC=CN1 AK-35080 [0,1,0,1,0,0|0,0,1]=3 134 B10R1.66 O=C(O)CCC1=NC=CN1 AK-33774 [0,1,0,1,0,0|0,0,1]=3 135 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [1,0,0,0,1,0|0,0,1]=3 136 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [1,0,0,0,1,0|0,0,1]=3 137 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [1,0,0,0,1,0|1,0,1]=4 138 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [1,0,0,0,1,0|0,0,1]=3 139 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [1,0,0,0,1,0|0,0,1]=3 140 B6R0.3 C(=O)([C@H](N)CS)O AK-51501 [0,0,0,0,2,0|1,0,1]=4 141 B6R0.3 C(C(C(O)=O)N)O AK-46543 [0,0,0,0,2,0|1,0,1]=4 142 B6R0.3 C(C(N)C(O)=O)C AK-46591 [0,0,0,0,2,0|0,0,2]=4 143 B6R0.3 C(S)C(N)C(O)=O AK-73021 [0,0,0,0,2,0|1,0,1]=4 144 B6R0.3 CC[C@@H](N)C(O)=O AK-41592 [0,0,0,0,2,0|0,0,2]=4 145 B6R0.3 CC[C@H](N)C(O)=O AK-46752 [0,0,0,0,2,0|0,0,2]=4 146 B6R0.3 NC(CO)C(O)=O AK-41368 [0,0,0,0,2,0|1,0,1]=4 147 B6R0.3 N[C@@H](CS)C(O)=O AK-48312 [0,0,0,0,2,0|1,0,1]=4 148 B6R0.3 N[C@@H](CS)C(O)=O AK-49861 [0,0,0,0,2,0|1,0,1]=4 149 B6R0.3 N[C@H](CN)C(O)=O AK-31407 [0,0,0,0,2,0|1,0,1]=4 150 B6R0.3 O=C(O)C(N)CN AK-44800 [0,0,0,0,2,0|1,0,1]=4 151 B6R0.3 O=C(O)[C@@H](N)CN AK-25439 [0,0,0,0,2,0|1,0,1]=4 152 B6R0.3 O=C(O)[C@@H](N)CO AK-73019 [0,0,0,0,2,0|1,0,1]=4 153 B6R0.3 O=C(O)[C@@H](N)CS AK-61915 [0,0,0,0,2,0|1,0,1]=4 154 B6R0.3 O=C(O)[C@H](N)CCl AK-90315 [0,0,0,0,2,0|1,0,1]=4 155 B6R0.3 O=C(O)[C@H](N)CCl AK122809 [0,0,0,0,2,0|1,0,1]=4 156 B6R0.3 O=C(O)[C@H](N)CS AK175126 [0,0,0,0,2,0|1,0,1]=4