0 B7R0.6 CC(=O)CCC(=O)O AM20080171 [0,0,0,0,0,0|1,0,0]=1 1 B7R0.6 CC(=O)CCC(C)=O AMY25528 [0,0,0,0,0,0|2,0,0]=2 2 B7R0.6 CC(=O)CNC(C)=O AMY32031 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.6 CC(=O)NCC(=O)O AM81782 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.6 CC(=O)OCC(=O)Cl AMY39424 [0,0,0,0,0,0|3,0,0]=3 5 B7R0.6 CC(=O)OCC(=O)O AMY3826 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.6 CC(C)CCC(=O)Cl AMY33518 [0,0,0,0,0,0|3,0,1]=4 7 B7R0.6 CC(C)OCC(=O)O AMY4704 [0,0,0,0,0,0|3,0,1]=4 8 B7R0.6 CN(C)CCC(=O)O AM86616 [0,0,0,0,0,0|3,0,0]=3 9 B7R0.6 NC(=O)\N=N\C(N)=O AM20080172 [0,0,0,0,0,0|4,0,0]=4 10 B7R0.6 O=C(Cl)CCC(=O)Cl AMY4013 [0,0,0,0,0,0|2,0,0]=2 11 B7R0.6 O=C(O)\C=C\C(=O)O AMY30339 [0,0,0,0,0,0|0,0,2]=2 12 B7R0.6 O=C([O-])\C=C/C(=O)[O-] AMY22257 [0,0,0,0,0,0|0,0,4]=4 13 B7R0.6 O=C([O-])\C=C/C(=O)[O-] AMY22508 [0,0,0,0,0,0|0,0,4]=4 14 B7R0.6 O=C([O-])\C=C\C(=O)[O-] AMY8976 [0,0,0,0,0,0|0,0,4]=4 15 B6R0.4 C=CCCC(=O)Cl AMY808 [1,0,0,0,0,0|2,0,0]=3 16 B6R0.4 C=CCCC(=O)O AMY12553 [1,0,0,0,0,0|1,0,0]=2 17 B6R0.4 C=CCCC(C)=O AM84335 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.4 C=CCOC(=O)Cl AMY3928 [1,0,0,0,0,0|3,0,0]=4 19 B6R0.4 C=CCOC(C)=O AMY22115 [1,0,0,0,0,0|3,0,0]=4 20 B6R0.4 C=CNCC(=O)O AMY22733 [1,0,0,0,0,0|2,0,0]=3 21 B6R0.4 CCCCC(=O)[O-] AMY026 [1,0,0,0,0,0|1,0,2]=4 22 B6R0.4 CCOCC(=O)O AMY4062 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.4 CCSCC(=O)O AM20100532 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.4 CNCCC(=O)O AM84855 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.4 COCCC(=O)O AMY2689 [1,0,0,0,0,0|2,0,0]=3 26 B6R0.4 NCCCC(=O)O AM20100372 [1,0,0,0,0,0|1,0,1]=3 27 B6R0.4 NCCCC(N)=O AMY15220 [1,0,0,0,0,0|2,0,1]=4 28 B6R0.4 O=C(Cl)CCCCl AMY25684 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.4 O=C(O)CCCS AM20080221 [1,0,0,0,0,0|0,1,1]=3 30 B8R0.9 C=CC(=O)NCC(N)=O AMY39123 [0,1,0,0,0,0|3,0,0]=4 31 B8R0.9 C=C[C@@H](N)CCC(=O)O AMY6474 [0,1,0,0,0,0|2,0,1]=4 32 B8R0.9 CC(=O)OCC(=O)CCl AMY14363 [0,1,0,0,0,0|3,0,0]=4 33 B8R0.9 CCC(=O)CCC(=O)O AMY30226 [0,1,0,0,0,0|1,0,0]=2 34 B8R0.9 CCC(=O)COC(C)=O AM20080565 [0,1,0,0,0,0|3,0,0]=4 35 B8R0.9 COC(=O)CCC(=O)O AM20100028 [0,1,0,0,0,0|0,0,0]=1 36 B8R0.9 COC(=O)CCC(=O)[O-] AMY4106 [0,1,0,0,0,0|0,0,1]=2 37 B8R0.9 COC(=O)CCN(C)C AM807052 [0,1,0,0,0,0|3,0,0]=4 38 B8R0.9 NCC(=O)CCC(=O)O AM20100341 [0,1,0,0,0,0|1,0,0]=2 39 B8R0.9 NCC(=O)NCC(=O)O AMY25302 [0,1,0,0,0,0|2,0,0]=3 40 B8R0.23 C=C(NC(C)=O)C(=O)O AMY22037 [0,1,0,0,0,0|2,0,1]=4 41 B8R0.23 CC(=O)N[C@@H](C)C(=O)O AM81474 [0,1,0,0,0,0|2,0,0]=3 42 B8R0.23 CC(=O)N[C@@H](C)C(=O)O AM81475 [0,1,0,0,0,0|2,0,0]=3 43 B8R0.23 CC(=O)N[C@@H](C)C(=O)O AM81476 [0,1,0,0,0,0|2,0,0]=3 44 B8R0.23 CC(=O)N[C@@H](C)C(C)=O AMY4869 [0,1,0,0,0,0|3,0,0]=4 45 B8R0.23 CC(=O)O[C@@H](C)C(=O)O AMY24695 [0,1,0,0,0,0|2,0,0]=3 46 B8R0.23 CC(=O)O[C@@H](C)C(C)=O AM20080686 [0,1,0,0,0,0|3,0,0]=4 47 B8R0.23 CC(C)C[C@H](N)C(=O)O AM20090485 [0,1,0,0,0,0|2,0,1]=4 48 B8R0.23 CC(C)C[C@H](N)C(=O)O AM81870 [0,1,0,0,0,0|2,0,1]=4 49 B8R0.23 CC(C)C[C@H](N)C(=O)O AM81871 [0,1,0,0,0,0|2,0,1]=4 50 B8R0.23 CC(C)C[C@H](N)C(=O)O AMY22186 [0,1,0,0,0,0|2,0,1]=4 51 B8R0.23 CC(C)C[C@H](O)C(=O)O AMY22161 [0,1,0,0,0,0|2,0,1]=4 52 B8R0.23 CC(C)[C@@H](N)CC(=O)O AMY30425 [0,1,0,0,0,0|2,0,1]=4 53 B8R0.23 CC(C)[C@H](N)CC(=O)O AMY14234 [0,1,0,0,0,0|2,0,1]=4 54 B8R0.23 CC(C)[C@H](N)CC(=O)O AMY30426 [0,1,0,0,0,0|2,0,1]=4 55 B8R0.23 CN(CC(=O)O)C(=N)N AMY22142 [0,1,0,0,0,0|3,0,0]=4 56 B8R0.23 CN(CC(=O)O)C(=N)N AMY22149 [0,1,0,0,0,0|3,0,0]=4 57 B8R0.23 CN(CC(=O)O)C(=N)N AMY22150 [0,1,0,0,0,0|3,0,0]=4 58 B8R0.23 CN(CC(=O)O)C(=N)N AMY8957 [0,1,0,0,0,0|3,0,0]=4 59 B8R0.23 NC(=O)C[C@H](N)C(=O)O AM20090442 [0,1,0,0,0,0|1,0,0]=2 60 B8R0.23 NC(=O)C[C@H](N)C(=O)O AM20100419 [0,1,0,0,0,0|1,0,0]=2 61 B8R0.23 NC(=O)C[C@H](N)C(=O)O AM81553 [0,1,0,0,0,0|1,0,0]=2 62 B8R0.23 NC(=O)C[C@H](N)C(=O)O AM81554 [0,1,0,0,0,0|1,0,0]=2 63 B8R0.23 NC(=O)C[C@H](N)C(=O)O AM81555 [0,1,0,0,0,0|1,0,0]=2 64 B8R0.23 N[C@@H](CC(=O)O)C(=O)O AM20090057 [0,1,0,0,0,0|0,0,0]=1 65 B8R0.23 N[C@@H](CC(=O)O)C(=O)O AM20100510 [0,1,0,0,0,0|0,0,0]=1 66 B8R0.23 N[C@@H](CC(=O)O)C(=O)O AM81585 [0,1,0,0,0,0|0,0,0]=1 67 B8R0.23 O=C(O)C[C@H](O)C(=O)O AM81418 [0,1,0,0,0,0|0,0,0]=1 68 B8R0.23 O=C(O)C[C@H](O)C(=O)O AMY40197 [0,1,0,0,0,0|0,0,0]=1 69 B8R0.23 O=C([O-])C[C@H](O)C(=O)[O-] AMY22481 [0,1,0,0,0,0|0,0,2]=3 70 B8R0.29 CS(=O)(=O)CCC(=O)O AM804191 [0,1,0,0,0,0|1,0,1]=3 71 B8R0.29 NS(=O)(=O)CCC(=O)O AM20080397 [0,1,0,0,0,0|1,0,1]=3 72 B8R0.29 O=C(O)CCC(Cl)(Cl)Cl AMY19885 [0,1,0,0,0,0|2,0,1]=4 73 B8R0.29 O=C(O)CCC(F)(F)F AMY6768 [0,1,0,0,0,0|2,0,1]=4 74 B8R1.3 CC1=NNC(=O)CC1 AMY24896 [0,0,0,1,0,0|3,0,0]=4 75 B8R1.3 O=C1CCC(=O)NC1 AMY24844 [0,0,0,1,0,0|2,0,0]=3 76 B8R1.3 O=C1CCC(O)CC1 AMY17986 [0,0,0,1,0,0|2,0,1]=4 77 B8R1.3 O=C1CC[C@H](O)CN1 AM84823 [0,0,0,1,0,0|2,0,1]=4 78 B8R1.23 C=C1CC(C(=O)O)C1 AM20070595 [0,0,0,1,0,0|2,0,0]=3 79 B8R1.23 CC1CC(C(=O)O)C1 AM804062 [0,0,0,1,0,0|2,0,1]=4 80 B8R1.23 CN1CC(C(=O)O)C1 AM20110258 [0,0,0,1,0,0|3,0,0]=4 81 B8R1.23 C[C@H]1C[C@@H](C(=O)O)C1 AMY34068 [0,0,0,1,0,0|2,0,1]=4 82 B8R1.23 C[C@H]1C[C@H](C(=O)O)C1 AMY34302 [0,0,0,1,0,0|2,0,1]=4 83 B8R1.23 NC1CC(C(=O)O)C1 AM20070624 [0,0,0,1,0,0|2,0,1]=4 84 B8R1.23 NC1CC(C(=O)O)C1 AM85612 [0,0,0,1,0,0|2,0,1]=4 85 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 AM20070631 [0,0,0,1,0,0|2,0,1]=4 86 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 AMY31853 [0,0,0,1,0,0|2,0,1]=4 87 B8R1.23 O=C(O)C1CC(F)C1 AM85510 [0,0,0,1,0,0|2,0,1]=4 88 B8R1.23 O=C(O)C1CC(O)C1 AM20070602 [0,0,0,1,0,0|1,0,1]=3 89 B8R1.23 O=C(O)[C@H]1C[C@@H](O)C1 AM10828 [0,0,0,1,0,0|1,0,1]=3 90 B8R1.23 O=C(O)[C@H]1C[C@H](O)C1 AM807032 [0,0,0,1,0,0|1,0,1]=3 91 B8R1.23 O=C1CC(C(=O)O)C1 AM20070608 [0,0,0,1,0,0|1,0,0]=2 92 B8R1.23 O=C1C[C@@H](C(=O)O)N1 AM20080461 [0,0,0,1,0,0|1,0,0]=2 93 B8R1.23 O=C1C[C@@H](C(=O)O)N1 AM80921 [0,0,0,1,0,0|1,0,0]=2 94 B8R1.35 O=C(O)CCC1CC1 AM8844 [0,0,0,1,0,0|2,0,1]=4 95 B8R1.77 CC1(C)C[C@@H]1C(=O)O AMY21208 [0,0,0,1,0,0|2,0,1]=4 96 B8R1.77 O=C(O)C1CC1(F)Cl AMY5851 [0,0,0,1,0,0|2,0,1]=4 97 B8R1.77 O=C(O)[C@@H]1CC1(F)F AMY35689 [0,0,0,1,0,0|2,0,1]=4 98 B8R1.77 O=C(O)[C@H]1CC1(F)F AMY3255 [0,0,0,1,0,0|2,0,1]=4 99 B8R1.77 O=C(O)[C@H]1CC1(F)F AMY34325 [0,0,0,1,0,0|2,0,1]=4 100 B6R0.2 CC(C)CC(=O)O AMY40214 [0,0,0,0,1,0|2,0,1]=4 101 B6R0.2 CC(O)CC(=O)[O-] AMY10051 [0,0,0,0,1,0|1,0,2]=4 102 B6R0.2 CC(O)CC(=O)[O-] AMY10054 [0,0,0,0,1,0|1,0,2]=4 103 B6R0.2 CN(C)CC(=O)O AM20080064 [0,0,0,0,1,0|3,0,0]=4 104 B6R0.2 CN(C)CC(=O)O AM81799 [0,0,0,0,1,0|3,0,0]=4 105 B6R0.2 C[C@@H](O)CC(=O)O AMY24176 [0,0,0,0,1,0|1,0,1]=3 106 B6R0.2 C[C@H](N)CC(=O)O AM20100008 [0,0,0,0,1,0|2,0,1]=4 107 B6R0.2 C[C@H](N)CC(=O)O AM20100009 [0,0,0,0,1,0|2,0,1]=4 108 B6R0.2 C[C@H](N)CC(=O)O AM20100428 [0,0,0,0,1,0|2,0,1]=4 109 B6R0.2 C[C@H](N)CC(=O)O AM804090 [0,0,0,0,1,0|2,0,1]=4 110 B6R0.2 C[C@H](O)CC(=O)O AMY10050 [0,0,0,0,1,0|1,0,1]=3 111 B6R0.2 C[C@H](O)CC(=O)O AMY24175 [0,0,0,0,1,0|1,0,1]=3 112 B6R0.2 C[C@H](O)CC(=O)[O-] AM86469 [0,0,0,0,1,0|1,0,2]=4 113 B6R0.2 C[C@H](O)CC(=O)[O-] AMY10052 [0,0,0,0,1,0|1,0,2]=4 114 B6R0.2 C[C@H](O)CC(=O)[O-] AMY10055 [0,0,0,0,1,0|1,0,2]=4 115 B6R0.2 NC(=O)C[N+](=O)[O-] AM86587 [0,0,0,0,1,0|2,0,1]=4 116 B6R0.2 O=C(Cl)CC(=O)Cl AM10012 [0,0,0,0,1,0|2,0,0]=3 117 B6R0.2 O=C(O)C=C(Cl)Cl AMY14156 [0,0,0,0,1,0|2,0,1]=4 118 B6R0.2 O=C(O)CC(=O)O AMY11201 [0,0,0,0,1,0|0,0,0]=1 119 B6R0.2 O=C(O)CC(F)F AMY6157 [0,0,0,0,1,0|2,0,1]=4 120 B8R0.28 C=C(C)CCCC(C)=O AMY15319 [0,0,0,0,0,1|3,0,0]=4 121 B8R0.28 CC(=O)CCCC(=O)[O-] AMY19481 [0,0,0,0,0,1|1,0,1]=3 122 B8R0.28 CC(=O)C\C=C\C(=O)O AMY24785 [0,0,0,0,0,1|1,0,1]=3 123 B8R0.28 CC(=O)NCCC(=O)O AM83102 [0,0,0,0,0,1|1,0,0]=2 124 B8R0.28 CC(C)COCC(=O)O AM85004 [0,0,0,0,0,1|2,0,1]=4 125 B8R0.28 CN(C)CCCC(=O)O AMY31363 [0,0,0,0,0,1|3,0,0]=4 126 B8R0.28 N=C(N)NCCC(=O)O AMY22177 [0,0,0,0,0,1|2,0,0]=3 127 B8R0.28 NC(=O)CCCC(N)=O AMY16238 [0,0,0,0,0,1|2,0,0]=3 128 B8R0.28 O=C(O)COCC(=O)O AMY41875 [0,0,0,0,0,1|0,0,0]=1 129 B5R0.1 C#CCC(=O)O AMY19285 [2,0,0,0,0,0|0,0,2]=4 130 B5R0.1 C=CCC(C)=O AMY31929 [2,0,0,0,0,0|1,0,1]=4 131 B5R0.1 CC(=O)CCO AMY31061 [2,0,0,0,0,0|1,0,0]=3 132 B5R0.1 CCCC(C)=O AMY25524 [2,0,0,0,0,0|1,0,1]=4 133 B5R0.1 CNCC(=O)O AM20080021 [2,0,0,0,0,0|1,0,1]=4 134 B5R0.1 COCC(=O)O AMY4059 [2,0,0,0,0,0|1,0,1]=4 135 B5R0.1 C[C@@H](O)CCO AMY25740 [2,0,0,0,0,0|1,0,1]=4 136 B5R0.1 C\C=C\C(=O)O AMY11255 [2,0,0,0,0,0|1,0,1]=4 137 B5R0.1 NCCC(=O)O AM20080020 [2,0,0,0,0,0|1,0,0]=3 138 B5R0.1 NCCC(=O)O AMY22128 [2,0,0,0,0,0|1,0,0]=3 139 B5R0.1 NCCC(N)=O AM20100576 [2,0,0,0,0,0|2,0,0]=4 140 B5R0.1 NCCC(N)=O AMY6958 [2,0,0,0,0,0|2,0,0]=4 141 B5R0.1 NNCC(=O)O AMY202100023 [2,0,0,0,0,0|2,0,0]=4 142 B5R0.1 NOCC(=O)O AMY19484 [2,0,0,0,0,0|2,0,0]=4 143 B5R0.1 O=C(Cl)CCBr AM90184 [2,0,0,0,0,0|2,0,0]=4 144 B5R0.1 O=C(O)CCBr AM20100434 [2,0,0,0,0,0|1,0,0]=3 145 B5R0.1 O=C(O)CCF AM803932 [2,0,0,0,0,0|1,0,0]=3 146 B5R0.1 O=C(O)CCO AM85796 [2,0,0,0,0,0|0,0,0]=2 147 B5R0.1 O=C(O)CCS AMY27767 [2,0,0,0,0,0|0,1,0]=3 148 B5R0.1 O=C(O)\C=C/I AMY22685 [2,0,0,0,0,0|1,0,1]=4 149 B5R0.1 O=C(O)\C=C\I AM806037 [2,0,0,0,0,0|1,0,1]=4 150 B5R0.2 C=CCCC=C AMY18716 [2,0,0,0,0,0|2,0,0]=4 151 B5R0.2 C=CCCC=C AMY19739 [2,0,0,0,0,0|2,0,0]=4 152 B5R0.2 C=CCCCO AMY41353 [2,0,0,0,0,0|1,0,1]=4 153 B5R0.2 C=CCNC=O AMY24779 [2,0,0,0,0,0|2,0,0]=4 154 B5R0.2 N#CCCC=O AMY9205 [2,0,0,0,0,0|1,0,1]=4 155 B5R0.2 O=CCCC=O AMY18777 [2,0,0,0,0,0|0,0,0]=2 156 B7R0.2 CC[C@H](O)CC(=O)O AM85451 [1,1,0,0,0,0|1,0,1]=4 157 B7R0.2 NC[C@@H](N)CC(=O)O AMY21992 [1,1,0,0,0,0|1,0,1]=4 158 B7R0.2 NC[C@H](N)CC(=O)O AMY21991 [1,1,0,0,0,0|1,0,1]=4 159 B7R0.2 N[C@H](CO)CC(=O)O AM20080465 [1,1,0,0,0,0|0,0,1]=3 160 B7R0.3 CNCCC(=O)OC AMY4326 [1,1,0,0,0,0|2,0,0]=4 161 B7R0.3 COC(=O)CCC=O AM20080287 [1,1,0,0,0,0|0,0,0]=2 162 B7R0.3 COC(=O)CCCN AM803145 [1,1,0,0,0,0|1,0,1]=4 163 B7R0.3 COC(=O)CCCS AMY40461 [1,1,0,0,0,0|0,1,1]=4 164 B7R0.3 [C-]#[N+]CCC(=O)OC AMY21714 [1,1,0,0,0,0|2,0,0]=4 165 B7R0.4 C#CCCCC(=O)O AM81010 [1,1,0,0,0,0|1,0,1]=4 166 B7R0.4 C=CCCCC(=O)O AMY759 [1,1,0,0,0,0|1,0,0]=3 167 B7R0.4 C=CCNCC(=O)O AMY22559 [1,1,0,0,0,0|1,0,0]=3 168 B7R0.4 CCCOCC(=O)O AMY4018 [1,1,0,0,0,0|1,0,1]=4 169 B7R0.4 CNCCCC(=O)O AMY5046 [1,1,0,0,0,0|1,0,1]=4 170 B7R0.4 N#CCCCC(=O)O AMY16028 [1,1,0,0,0,0|1,0,1]=4 171 B7R0.4 NCCCCC(=O)O AM82459 [1,1,0,0,0,0|1,0,1]=4 172 B7R0.4 NCCCCC(=O)O AMY39227 [1,1,0,0,0,0|1,0,1]=4 173 B7R0.4 O=C(O)CCCCBr AM85660 [1,1,0,0,0,0|1,0,1]=4 174 B7R0.4 O=C(O)CCCCCl AMY40897 [1,1,0,0,0,0|1,0,1]=4 175 B7R0.4 O=C(O)COCCCl AMY28725 [1,1,0,0,0,0|1,0,1]=4 176 B7R0.4 [N-]=[N+]=NCCC(=O)O AMY21581 [1,1,0,0,0,0|2,0,0]=4 177 B7R0.5 C#CC[C@H](N)C(=O)O AM82632 [1,1,0,0,0,0|1,0,1]=4 178 B7R0.5 C=CC[C@H](C)C(=O)O AMY3846 [1,1,0,0,0,0|1,0,0]=3 179 B7R0.5 C=CC[C@H](N)C(=O)O AM82408 [1,1,0,0,0,0|1,0,0]=3 180 B7R0.5 C=CC[C@H](N)C(=O)O AM84669 [1,1,0,0,0,0|1,0,0]=3 181 B7R0.5 CCC[C@H](N)C(=O)O AM20090147 [1,1,0,0,0,0|1,0,1]=4 182 B7R0.5 CCC[C@H](N)C(=O)O AM20100599 [1,1,0,0,0,0|1,0,1]=4 183 B7R0.5 CCC[C@H](N)C(=O)O AM20100742 [1,1,0,0,0,0|1,0,1]=4 184 B7R0.5 CNC[C@H](N)C(=O)O AM86002 [1,1,0,0,0,0|2,0,0]=4 185 B7R0.5 CNC[C@H](N)C(=O)O AMY22064 [1,1,0,0,0,0|2,0,0]=4 186 B7R0.5 COC[C@@H](N)C(=O)O AMY25034 [1,1,0,0,0,0|2,0,0]=4 187 B7R0.5 COC[C@H](Cl)C(=O)O AMY11466 [1,1,0,0,0,0|2,0,0]=4 188 B7R0.5 COC[C@H](N)C(=O)O AM808146 [1,1,0,0,0,0|2,0,0]=4 189 B7R0.5 COC[C@H](N)C(=O)O AM808152 [1,1,0,0,0,0|2,0,0]=4 190 B7R0.5 COC[C@H](N)C(=O)O AM808173 [1,1,0,0,0,0|2,0,0]=4 191 B7R0.5 CSC[C@H](N)C(=O)O AM82581 [1,1,0,0,0,0|2,0,0]=4 192 B7R0.5 NCC[C@H](N)C(=O)O AM20090101 [1,1,0,0,0,0|1,0,1]=4 193 B7R0.5 NCC[C@H](N)C(=O)O AM20100596 [1,1,0,0,0,0|1,0,1]=4 194 B7R0.5 NCC[C@H](N)C(=O)O AM803354 [1,1,0,0,0,0|1,0,1]=4 195 B7R0.5 NCC[C@H](N)C(=O)O AM82466 [1,1,0,0,0,0|1,0,1]=4 196 B7R0.5 NCC[C@H](O)C(=O)O AM20100077 [1,1,0,0,0,0|1,0,1]=4 197 B7R0.5 N[C@@H](CCBr)C(=O)O AMY18828 [1,1,0,0,0,0|1,0,1]=4 198 B7R0.5 N[C@@H](CCBr)C(=O)O AMY4429 [1,1,0,0,0,0|1,0,1]=4 199 B7R0.5 N[C@@H](CCO)C(=O)O AM20100471 [1,1,0,0,0,0|0,0,1]=3 200 B7R0.5 N[C@@H](CCO)C(=O)O AM20100617 [1,1,0,0,0,0|0,0,1]=3 201 B7R0.5 N[C@@H](CCO)C(=O)O AM82563 [1,1,0,0,0,0|0,0,1]=3 202 B7R0.5 N[C@@H](CCS)C(=O)O AMY25680 [1,1,0,0,0,0|0,1,1]=4 203 B7R0.8 O=S(=O)(O)CCCO AMY41222 [1,1,0,0,0,0|1,0,1]=4 204 B7R0.9 CS(=O)(=O)CC(=O)O AMY14249 [0,1,0,0,1,0|1,0,1]=4 205 B7R0.9 O=C(O)CP(=O)(O)O AMY39197 [0,1,0,0,1,0|1,0,0]=3 206 B7R0.16 C=C(C)[C@@H](N)C(=O)O AMY23937 [0,1,0,0,1,0|2,0,0]=4 207 B7R0.16 CC(=O)C(Cl)C(C)=O AMY3866 [0,1,0,0,1,0|2,0,0]=4 208 B7R0.16 CC(O)C(N)C(=O)O AMY25310 [0,1,0,0,1,0|1,0,1]=4 209 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O AM20100684 [0,1,0,0,1,0|1,0,1]=4 210 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O AM82240 [0,1,0,0,1,0|1,0,1]=4 211 B7R0.16 C[C@H](O)[C@H](N)C(=O)O AM20090281 [0,1,0,0,1,0|1,0,1]=4 212 B7R0.16 C[C@H](O)[C@H](N)C(=O)O AM82272 [0,1,0,0,1,0|1,0,1]=4 213 B7R0.16 NC(=O)C(N)C(N)=O AM20100518 [0,1,0,0,1,0|2,0,0]=4 214 B7R0.16 NC(C(=O)O)C(=O)O AMY22121 [0,1,0,0,1,0|0,0,0]=2 215 B7R0.16 O=C(O)C(O)C(=O)O AMY6179 [0,1,0,0,1,0|0,0,0]=2 216 B9R0.1 CN(CCCC(=O)O)N=O AMY30252 [0,1,0,0,0,1|2,0,0]=4 217 B9R0.1 COC(=O)CCCC(=O)O AM84460 [0,1,0,0,0,1|0,0,0]=2 218 B9R0.7 NC(=O)CC[C@H](N)C(=O)O AM20100425 [0,1,0,0,0,1|1,0,0]=3 219 B9R0.7 NC(=O)CC[C@H](N)C(=O)O AM81758 [0,1,0,0,0,1|1,0,0]=3 220 B9R0.7 NC(=O)CC[C@H](N)C(=O)O AM81759 [0,1,0,0,0,1|1,0,0]=3 221 B9R0.7 NC(=O)CC[C@H](N)C(=O)O AMY22184 [0,1,0,0,0,1|1,0,0]=3 222 B9R0.7 NC(=O)CC[C@H](N)C(N)=O AMY22734 [0,1,0,0,0,1|2,0,0]=4 223 B9R0.7 NC(=O)NC[C@H](N)C(=O)O AMY22571 [0,1,0,0,0,1|1,0,0]=3 224 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O AM20100640 [0,1,0,0,0,1|0,0,0]=2 225 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O AM81690 [0,1,0,0,0,1|0,0,0]=2 226 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O AMY25301 [0,1,0,0,0,1|0,0,0]=2 227 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O AMY25304 [0,1,0,0,0,1|0,0,0]=2 228 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O AMY25313 [0,1,0,0,0,1|0,0,0]=2 229 B9R0.7 N[C@@H](CCC(=O)O)C(=O)[O-] AMY22187 [0,1,0,0,0,1|0,0,1]=3 230 B9R0.7 O=C(O)CCC(=O)C(=O)O AM20090486 [0,1,0,0,0,1|0,0,0]=2 231 B9R0.7 O=C([O-])CC[C@H](O)C(=O)[O-] AMY7479 [0,1,0,0,0,1|0,0,2]=4 232 B9R0.53 CC(CC(=O)O)CC(=O)O AMY4060 [0,1,0,0,0,1|0,0,0]=2 233 B9R0.53 CN(CC(=O)O)CC(=O)O AMY25152 [0,1,0,0,0,1|0,0,0]=2 234 B9R0.53 O=C(O)CC(O)CC(=O)O AMY4070 [0,1,0,0,0,1|0,0,0]=2 235 B9R0.56 CC(=O)SCCS(=O)(=O)O AMY10923 [0,1,0,0,0,1|2,0,0]=4 236 B9R0.56 NS(=O)(=O)CCCC(=O)O AM20090046 [0,1,0,0,0,1|1,0,1]=4 237 B9R0.56 O=C(O)CNCP(=O)(O)O AMY22521 [0,1,0,0,0,1|1,0,0]=3 238 B9R0.21 COC(=O)CCS(N)(=O)=O AMY32109 [0,2,0,0,0,0|1,0,1]=4 239 B9R0.23 COC(=O)C(=O)CC(C)=O AMY3225 [0,2,0,0,0,0|1,0,1]=4 240 B9R0.23 COC(=O)[C@@H](N)CC(=O)O AMY31364 [0,2,0,0,0,0|0,0,0]=2 241 B9R0.23 COC(=O)[C@@H](N)CC(N)=O AM81563 [0,2,0,0,0,0|1,0,0]=3 242 B9R0.24 CCC(=O)CCC(=O)CC AMY42063 [0,2,0,0,0,0|2,0,0]=4 243 B9R0.24 CCC(=O)CCC(=O)OC AMY30255 [0,2,0,0,0,0|1,0,0]=3 244 B9R0.24 COC(=O)C#CC(=O)OC AM87182 [0,2,0,0,0,0|0,0,2]=4 245 B9R0.24 COC(=O)\C=C/C(=O)OC AMY4058 [0,2,0,0,0,0|0,0,2]=4 246 B9R0.24 NNC(=O)CCC(=O)NN AMY3980 [0,2,0,0,0,0|2,0,0]=4 247 B9R0.42 COC(=O)CC(=O)C(=O)O AM806672 [0,2,0,0,0,0|0,0,1]=3 248 B9R0.42 COC(=O)C[C@H](N)C(=O)O AM20090012 [0,2,0,0,0,0|0,0,0]=2 249 B9R0.42 COC(=O)C[C@H](N)C(=O)O AM20090073 [0,2,0,0,0,0|0,0,0]=2 250 B9R0.42 C[C@H](NC(=O)CCl)C(=O)O AMY19326 [0,2,0,0,0,0|2,0,0]=4 251 B9R0.48 CCOC(=O)CC[N+](=O)[O-] AM20090569 [0,2,0,0,0,0|1,0,1]=4 252 B9R0.48 CCOC(=O)CNC(C)=O AM20090112 [0,2,0,0,0,0|2,0,0]=4 253 B9R0.11 CC(C)(CC(=O)O)C(=O)O AM20100456 [0,2,0,0,0,0|0,0,0]=2 254 B9R0.39 CC(=O)N[C@@H](CO)C(=O)O AM806412 [0,2,0,0,0,0|2,0,0]=4 255 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O AM20100502 [0,2,0,0,0,0|2,0,0]=4 256 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O AM81641 [0,2,0,0,0,0|0,0,0]=2 257 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O AM9319 [0,2,0,0,0,0|0,0,0]=2 258 B9R0.79 CC(C(=O)O)[C@H](N)C(=O)O AMY25962 [0,2,0,0,0,0|0,0,0]=2 259 B9R0.79 NC(C(=O)O)C(N)C(=O)O AM82548 [0,2,0,0,0,0|0,0,0]=2 260 B9R0.79 N[C@H](C(=O)O)[C@@H](N)C(=O)O AM82549 [0,2,0,0,0,0|0,0,0]=2 261 B9R0.79 N[C@H](C(=O)O)[C@H](N)C(=O)O AM82550 [0,2,0,0,0,0|0,0,0]=2 262 B9R0.79 O=C(O)C(O)C(O)C(=O)O AM20110247 [0,2,0,0,0,0|0,0,0]=2 263 B9R0.79 O=C(O)C(O)C(O)C(=O)O AMY3272 [0,2,0,0,0,0|0,0,0]=2 264 B9R0.79 O=C(O)C(O)C(O)C(=O)O AMY39488 [0,2,0,0,0,0|0,0,0]=2 265 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O AM20080237 [0,2,0,0,0,0|0,0,0]=2 266 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O AM20120597 [0,2,0,0,0,0|0,0,0]=2 267 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O AM20120598 [0,2,0,0,0,0|0,0,0]=2 268 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O AMY19205 [0,2,0,0,0,0|0,0,0]=2 269 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O AMY33332 [0,2,0,0,0,0|0,0,0]=2 270 B9R0.79 O=C(O)\C(F)=C(/F)C(=O)O AMY14728 [0,2,0,0,0,0|0,0,2]=4 271 B9R0.79 O=C(O)\C(F)=C(\F)C(=O)O AMY14660 [0,2,0,0,0,0|0,0,2]=4 272 B9R0.77 O=S(=O)(O)CCS(=O)(=O)O AMY25719 [0,2,0,0,0,0|2,0,0]=4 273 B7R1.2 O=C1CCC(=O)C1 AM20100026 [1,0,0,1,0,0|1,0,0]=3 274 B7R1.2 O=C1CC[C@H](O)C1 AMY33737 [1,0,0,1,0,0|1,0,1]=4 275 B7R1.2 O=C1CNC(=O)C1 AM20120511 [1,0,0,1,0,0|2,0,0]=4 276 B7R1.2 O=C1CSC(=O)N1 AM20090236 [1,0,0,1,0,0|2,0,0]=4 277 B7R1.3 O=C1CCCOC1 AM20090251 [1,0,0,1,0,0|1,0,1]=4 278 B7R1.10 C=C1CC(C=O)C1 AM84292 [1,0,0,1,0,0|2,0,0]=4 279 B7R1.10 O=C1CC(CO)C1 AM20070600 [1,0,0,1,0,0|1,0,1]=4 280 B7R1.12 CC1CC1C(=O)O AM803649 [1,0,0,1,0,0|1,0,1]=4 281 B7R1.12 C[C@@H]1C[C@H]1C(=O)O AMY35644 [1,0,0,1,0,0|1,0,1]=4 282 B7R1.12 O=C(O)C1CC1F AMY5778 [1,0,0,1,0,0|1,0,1]=4 283 B7R1.12 O=C(O)[C@@H]1C[C@@H]1F AMY5475 [1,0,0,1,0,0|1,0,1]=4 284 B7R1.12 O=C(O)[C@H]1C[C@@H]1F AM85620 [1,0,0,1,0,0|1,0,1]=4 285 B7R1.12 O=C(O)[C@H]1C[C@@H]1F AM85621 [1,0,0,1,0,0|1,0,1]=4 286 B7R1.12 O=C(O)[C@H]1C[C@H]1F AM85536 [1,0,0,1,0,0|1,0,1]=4 287 B7R1.12 O=C(O)[C@H]1C[C@H]1I AMY5812 [1,0,0,1,0,0|1,0,1]=4 288 B7R1.18 O=C(O)C1CCC1 AM62800 [1,0,0,1,0,0|1,0,1]=4 289 B7R1.18 O=C(O)C1CNC1 AM20090582 [1,0,0,1,0,0|2,0,0]=4 290 B7R1.18 O=C(O)C1CNC1 AMY4825 [1,0,0,1,0,0|2,0,0]=4 291 B7R1.18 O=C(O)C1COC1 AM84264 [1,0,0,1,0,0|2,0,0]=4 292 B7R1.18 O=C(O)C1CSC1 AM20100754 [1,0,0,1,0,0|2,0,0]=4 293 B7R1.18 O=C(O)[C@@H]1CCN1 AM20090145 [1,0,0,1,0,0|1,0,1]=4 294 B7R1.18 O=C(O)[C@@H]1CCN1 AM20090185 [1,0,0,1,0,0|1,0,1]=4 295 B7R1.18 O=C(O)[C@@H]1CCN1 AM20100766 [1,0,0,1,0,0|1,0,1]=4 296 B7R1.18 O=C(O)[C@@H]1CCO1 AM20020050 [1,0,0,1,0,0|0,0,1]=3 297 B7R1.20 O=C(O)CC1CC1 AM20100289 [1,0,0,1,0,0|1,0,1]=4 298 B9R1.35 CC(=O)N1CCC(=O)C1 AM100682 [0,0,0,1,0,1|2,0,0]=4 299 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 AM20080324 [0,0,0,1,0,1|1,0,1]=4 300 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 AM808153 [0,0,0,1,0,1|1,0,1]=4 301 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 AM81829 [0,0,0,1,0,1|1,0,1]=4 302 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 AMY202003265 [0,0,0,1,0,1|1,0,1]=4 303 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 AM20090318 [0,0,0,1,0,1|1,0,1]=4 304 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 AM20100144 [0,0,0,1,0,1|1,0,1]=4 305 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 AM20100769 [0,0,0,1,0,1|1,0,1]=4 306 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 AM808165 [0,0,0,1,0,1|1,0,1]=4 307 B9R1.35 O=C1C=C(C(=O)O)CC1 AMY36569 [0,0,0,1,0,1|1,0,0]=3 308 B9R1.35 O=C1CC[C@@H](C(=O)O)C1 AMY34326 [0,0,0,1,0,1|1,0,0]=3 309 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 AM20080373 [0,0,0,1,0,1|1,0,0]=3 310 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 AM20100078 [0,0,0,1,0,1|1,0,0]=3 311 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 AM83732 [0,0,0,1,0,1|1,0,0]=3 312 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 AM20100317 [0,0,0,1,0,1|0,0,0]=2 313 B9R1.35 O=C1CC[C@@H](C(=O)O)O1 AM84751 [0,0,0,1,0,1|0,0,0]=2 314 B9R1.35 O=C1CC[C@@H](C(=O)O)S1 AMY33941 [0,0,0,1,0,1|0,1,0]=3 315 B9R1.35 O=C1CC[C@H](C(=O)O)C1 AM20120395 [0,0,0,1,0,1|1,0,0]=3 316 B9R1.35 O=C1CC[C@H](C(=O)O)C1 AMY34343 [0,0,0,1,0,1|1,0,0]=3 317 B9R1.35 O=C1CN[C@H](C(=O)O)C1 AMY34990 [0,0,0,1,0,1|1,0,0]=3 318 B9R1.35 O=C1CN[C@H](C(=O)O)C1 AMY36594 [0,0,0,1,0,1|1,0,0]=3 319 B9R1.35 O=C1C[C@@H](C(=O)O)CN1 AMY35785 [0,0,0,1,0,1|1,0,0]=3 320 B9R1.53 CC(=O)N[C@@H]1CC(=O)N1 AM9646 [0,0,0,1,0,1|2,0,0]=4 321 B9R1.53 CC(=O)O[C@H]1CC(=O)N1 AM20090365 [0,0,0,1,0,1|2,0,0]=4 322 B9R1.53 O=C(O)CC1CC(=O)C1 AMY34663 [0,0,0,1,0,1|1,0,0]=3 323 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O AM807085 [0,0,0,1,0,1|0,0,0]=2 324 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O AMY12058 [0,0,0,1,0,1|0,0,0]=2 325 B9R1.55 N[C@H]1[C@@H](C(=O)O)C[C@H]1O AMY503 [0,1,0,1,0,0|1,0,1]=4 326 B9R1.82 C=C1CC(C(=O)OC)C1 AM85374 [0,1,0,1,0,0|2,0,0]=4 327 B9R1.82 COC(=O)C1CC(=O)C1 AM20070620 [0,1,0,1,0,0|1,0,0]=3 328 B9R1.82 COC(=O)C1CC(O)C1 AM20070616 [0,1,0,1,0,0|1,0,1]=4 329 B9R1.82 COC(=O)[C@H]1C[C@@H](O)C1 AM10832 [0,1,0,1,0,0|1,0,1]=4 330 B9R1.95 COC1CC(C(=O)O)C1 AM85782 [0,1,0,1,0,0|1,0,1]=4 331 B9R1.95 O=C(O)C1CC(CO)C1 AM85445 [0,1,0,1,0,0|1,0,1]=4 332 B9R1.152 C=C1CC(C)(C(=O)O)C1 AMY34626 [0,1,0,1,0,0|2,0,0]=4 333 B9R1.164 C[C@]1(O)C[C@H](C(=O)O)C1 AMY34067 [0,1,0,1,0,0|1,0,1]=4 334 B9R1.164 O=C(O)C1CS(=O)(=O)C1 AMY5750 [0,1,0,1,0,0|1,0,1]=4 335 B5R0.5 C=C(F)C(=O)O AM84938 [0,0,0,0,2,0|2,0,0]=4 336 B5R0.5 CC(=O)C(=O)O AMY6082 [0,0,0,0,2,0|1,0,0]=3 337 B5R0.5 CC(=O)C(=O)[O-] AMY25534 [0,0,0,0,2,0|1,0,1]=4 338 B5R0.5 CC(=O)C(=O)[O-] AMY25673 [0,0,0,0,2,0|1,0,1]=4 339 B5R0.5 CC(=O)C(=O)[O-] AMY25702 [0,0,0,0,2,0|1,0,1]=4 340 B5R0.5 C[C@H](O)C(=O)O AM87208 [0,0,0,0,2,0|1,0,1]=4 341 B5R0.5 NC(=O)C(N)=O AMY23583 [0,0,0,0,2,0|2,0,0]=4 342 B5R0.5 O=C(O)C(=O)O AMY514 [0,0,0,0,2,0|0,0,0]=2 343 B5R0.5 O=C(O)C(=O)O AMY6125 [0,0,0,0,2,0|0,0,0]=2 344 B9R0.55 O=C(O)\C=C\C=C\C(=O)O AMY25149 [0,0,0,0,0,2|0,0,2]=4 345 B9R0.55 O=C([O-])CCCCC(=O)[O-] AMY38501 [0,0,0,0,0,2|0,0,2]=4