0 B8R0.9 NCC(=O)CCC(=O)O 29927 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.4 C#CCCCC(=O)O 35033 [1,0,0,0,0,0|0,0,2]=3 2 B7R0.4 C=CCNCC(=O)O 22903 [1,0,0,0,0,0|1,0,0]=2 3 B7R0.4 CC(=O)CCCCCl 29051 [1,0,0,0,0,0|2,0,1]=4 4 B7R0.4 CCCCCC(=O)Cl 21359 [1,0,0,0,0,0|1,0,2]=4 5 B7R0.4 NCCCCC(=O)O 18964 [1,0,0,0,0,0|1,0,1]=3 6 B7R0.4 NCCCCC(=O)O 31880 [1,0,0,0,0,0|1,0,1]=3 7 B7R0.4 O=C(Cl)CCCCBr 36169 [1,0,0,0,0,0|2,0,1]=4 8 B7R0.4 O=C(Cl)CCCCCl 10919 [1,0,0,0,0,0|2,0,1]=4 9 B7R0.4 O=C(O)CCCCBr 3843 [1,0,0,0,0,0|1,0,1]=3 10 B7R0.6 C=C(C)CCC(C)=O 25282 [1,0,0,0,0,0|2,0,1]=4 11 B7R0.6 CC(=O)CCC(=O)O 11206 [1,0,0,0,0,0|1,0,2]=4 12 B7R0.6 CC(C)CCC(=O)Cl 20015 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.6 C[S+](C)CCC(=O)O 35248 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.6 O=C(O)CC[N+](=O)[O-] 27590 [1,0,0,0,0,0|3,0,0]=4 15 B9R0.7 CC(CCC(=O)O)C(=O)O 25995 [0,1,0,0,0,0|2,0,0]=3 16 B9R0.7 NC(=O)CCC(N)C(=O)O 19883 [0,1,0,0,0,0|2,0,0]=3 17 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O 7268 [0,1,0,0,0,0|2,0,0]=3 18 B9R0.7 NC(=O)CC[C@H](N)C(=O)O 26222 [0,1,0,0,0,0|2,0,0]=3 19 B9R0.7 NC(CCC(=O)O)B(O)O 33630 [0,1,0,0,0,0|2,0,0]=3 20 B9R0.7 NC(CCC(=O)O)B(O)O 33631 [0,1,0,0,0,0|2,0,0]=3 21 B9R0.7 NC(CCC(=O)O)C(=O)O 12377 [0,1,0,0,0,0|1,0,0]=2 22 B9R0.7 NC(CCC(=O)O)C(=O)O 12378 [0,1,0,0,0,0|1,0,0]=2 23 B9R0.7 NC(CCC(=O)O)C(=O)O 12379 [0,1,0,0,0,0|1,0,0]=2 24 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O 8516 [0,1,0,0,0,0|1,0,0]=2 25 B9R0.7 N[C@@H](CCC(=O)[O-])C(=O)[O-] 15162 [0,1,0,0,0,0|1,0,1]=3 26 B9R0.7 N[C@H](CCC(=O)O)C(=O)O 10977 [0,1,0,0,0,0|1,0,0]=2 27 B9R0.23 CC[C@@H](O)[C@@H](N)CC(=O)O 24539 [0,1,0,0,0,0|1,0,2]=4 28 B9R0.23 CC[C@@H](O)[C@H](N)CC(=O)O 24537 [0,1,0,0,0,0|1,0,2]=4 29 B9R0.23 CC[C@H](C)[C@H](N)CC(=O)O 30096 [0,1,0,0,0,0|1,0,2]=4 30 B9R0.23 CC[C@H](O)[C@@H](N)CC(=O)O 24538 [0,1,0,0,0,0|1,0,2]=4 31 B9R0.23 CC[C@H](O)[C@H](N)CC(=O)O 24536 [0,1,0,0,0,0|1,0,2]=4 32 B9R1.1 O=CC1CCC(=O)CC1 2083 [0,0,0,1,0,0|3,0,0]=4 33 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 18728 [0,0,0,1,0,0|0,0,0]=1 34 B9R1.35 N[C@@H]1C=C[C@H](C(=O)O)C1 29936 [0,0,0,1,0,0|0,0,0]=1 35 B9R1.35 N[C@@H]1CC[C@H](C(=O)O)C1 18730 [0,0,0,1,0,0|0,0,2]=3 36 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 18731 [0,0,0,1,0,0|0,0,2]=3 37 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 18392 [0,0,0,1,0,0|2,0,1]=4 38 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 21927 [0,0,0,1,0,0|2,0,1]=4 39 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 10982 [0,0,0,1,0,0|2,0,1]=4 40 B9R1.35 O=C(O)[C@@H]1C[C@@H](S)CN1 26320 [0,0,0,1,0,0|2,0,1]=4 41 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 18395 [0,0,0,1,0,0|2,0,1]=4 42 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 12571 [0,0,0,1,0,0|2,0,1]=4 43 B9R1.35 O=C(O)[C@@H]1C[C@H](S)CN1 26283 [0,0,0,1,0,0|2,0,1]=4 44 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 12607 [0,0,0,1,0,0|2,0,1]=4 45 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 19691 [0,0,0,1,0,0|2,0,1]=4 46 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 8292 [0,0,0,1,0,0|2,0,1]=4 47 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 13973 [0,0,0,1,0,0|2,0,1]=4 48 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 9966 [0,0,0,1,0,0|2,0,1]=4 49 B9R1.69 NC1CCC(=O)NC1=O 19170 [0,0,0,1,0,0|2,0,0]=3 50 B9R1.69 NC1CCC(=O)NC1=O 35912 [0,0,0,1,0,0|2,0,0]=3 51 B7R0.2 C=CC(C)CC(=O)O 21406 [0,0,0,0,1,0|1,0,0]=2 52 B7R0.2 CCC(C)CC(=O)O 11272 [0,0,0,0,1,0|1,0,2]=4 53 B7R0.2 CCC(N)CC(=O)O 13448 [0,0,0,0,1,0|0,0,2]=3 54 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,0,0,0,1,0|1,0,2]=4 55 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,0,0,0,1,0|1,0,2]=4 56 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [0,0,0,0,1,0|2,0,1]=4 57 B7R0.2 NC[C@H](O)CC(=O)O 5722 [0,0,0,0,1,0|2,0,1]=4 58 B7R0.2 N[C@H](CO)CC(=O)O 30050 [0,0,0,0,1,0|1,0,1]=3 59 B7R0.2 N[C@H](CO)CC(=O)O 30146 [0,0,0,0,1,0|1,0,1]=3 60 B6R0.4 C#CCCC(=O)O 32190 [2,0,0,0,0,0|0,0,2]=4 61 B6R0.4 C=CCCC(=O)O 20009 [2,0,0,0,0,0|0,0,0]=2 62 B6R0.4 C=CCOC(=O)Cl 20427 [2,0,0,0,0,0|2,0,0]=4 63 B6R0.4 CC(=O)CCCCl 17207 [2,0,0,0,0,0|2,0,0]=4 64 B6R0.4 CC(=O)NCCN 19141 [2,0,0,0,0,0|2,0,0]=4 65 B6R0.4 CCCCC(=O)Cl 21358 [2,0,0,0,0,0|1,0,1]=4 66 B6R0.4 CCCCC(=O)[O-] 27064 [2,0,0,0,0,0|0,0,2]=4 67 B6R0.4 CCNCC(=O)O 23122 [2,0,0,0,0,0|1,0,1]=4 68 B6R0.4 O=C(Cl)CCCCl 32347 [2,0,0,0,0,0|2,0,0]=4 69 B6R0.4 O=C(O)CCCBr 3754 [2,0,0,0,0,0|1,0,0]=3 70 B6R0.4 O=C(O)CCCS 36247 [2,0,0,0,0,0|1,0,0]=3 71 B6R0.6 CCCCCC=O 3077 [2,0,0,0,0,0|0,0,2]=4 72 B6R0.6 O=CCCCCCl 27418 [2,0,0,0,0,0|1,0,1]=4 73 B8R0.5 C#CC[C@@H](N)CC(=O)O 30075 [1,1,0,0,0,0|0,0,2]=4 74 B8R0.5 C#CC[C@H](N)CC(=O)O 30067 [1,1,0,0,0,0|0,0,2]=4 75 B8R0.5 C=CC[C@@H](N)CC(=O)O 30072 [1,1,0,0,0,0|0,0,0]=2 76 B8R0.5 C=CC[C@H](N)CC(=O)O 30120 [1,1,0,0,0,0|0,0,0]=2 77 B8R0.7 COCCOCC(=O)O 31986 [1,1,0,0,0,0|1,0,1]=4 78 B8R0.7 NCCCCCC(=O)O 35821 [1,1,0,0,0,0|0,0,2]=4 79 B8R0.7 O=C(O)CCCCCBr 3777 [1,1,0,0,0,0|0,0,2]=4 80 B8R0.28 CC(C)CCCC(=O)O 36049 [1,1,0,0,0,0|0,0,2]=4 81 B8R0.28 CN(C)CCCC(=O)O 35953 [1,1,0,0,0,0|1,0,1]=4 82 B8R0.28 O=C(O)CCCC(=O)O 18989 [1,1,0,0,0,0|1,0,0]=3 83 B8R0.28 O=C(O)CNCC(=O)O 35020 [1,1,0,0,0,0|2,0,0]=4 84 B8R0.28 O=C(O)COCC(O)=S 10792 [1,1,0,0,0,0|2,0,0]=4 85 B8R0.23 C=C(Br)C[C@@H](N)C(=O)O 29924 [1,1,0,0,0,0|1,0,1]=4 86 B8R0.23 C=C(Br)C[C@H](N)C(=O)O 29923 [1,1,0,0,0,0|1,0,1]=4 87 B8R0.23 CC(C)CC(N)C(=O)O 26534 [1,1,0,0,0,0|1,0,1]=4 88 B8R0.23 CC(C)CC(O)C(=O)O 22723 [1,1,0,0,0,0|1,0,1]=4 89 B8R0.23 CC(C)C[C@@H](N)C(=O)O 12374 [1,1,0,0,0,0|1,0,1]=4 90 B8R0.23 CC(C)C[C@H](F)C(=O)O 10708 [1,1,0,0,0,0|1,0,1]=4 91 B8R0.23 CC(C)C[C@H](N)C(=O)O 13183 [1,1,0,0,0,0|1,0,1]=4 92 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [1,1,0,0,0,0|1,0,1]=4 93 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30142 [1,1,0,0,0,0|1,0,1]=4 94 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30151 [1,1,0,0,0,0|1,0,1]=4 95 B8R0.23 CC(C)[C@H](N)CC(=O)O 23284 [1,1,0,0,0,0|1,0,1]=4 96 B8R0.23 CC(C)[C@H](N)CC(=O)O 30172 [1,1,0,0,0,0|1,0,1]=4 97 B8R0.23 C[C@@H](O)[C@@H](N)CC(=O)O 24543 [1,1,0,0,0,0|1,0,1]=4 98 B8R0.23 C[C@@H](O)[C@H](N)CC(=O)O 24541 [1,1,0,0,0,0|1,0,1]=4 99 B8R0.23 C[C@H](O)[C@@H](N)CC(=O)O 24542 [1,1,0,0,0,0|1,0,1]=4 100 B8R0.23 C[C@H](O)[C@H](N)CC(=O)O 24540 [1,1,0,0,0,0|1,0,1]=4 101 B8R0.23 NC(=O)CC(N)C(=O)O 15167 [1,1,0,0,0,0|1,0,1]=4 102 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 15169 [1,1,0,0,0,0|1,0,1]=4 103 B8R0.23 NC(=O)C[C@@H](N)C(=O)O 20981 [1,1,0,0,0,0|1,0,1]=4 104 B8R0.23 NC(=O)C[C@H](N)C(=O)O 15166 [1,1,0,0,0,0|1,0,1]=4 105 B8R0.23 NC(=O)C[C@H](N)C(=O)O 24959 [1,1,0,0,0,0|1,0,1]=4 106 B8R0.29 NS(=O)(=O)CCC(=O)O 27469 [1,1,0,0,0,0|2,0,0]=4 107 B8R0.29 O=C(O)CCC(F)(F)F 26976 [1,1,0,0,0,0|2,0,0]=4 108 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O 19033 [0,1,0,0,0,1|1,0,0]=3 109 B10R0.92 N[C@@H](CCS(=O)(=O)O)C(=O)O 12443 [0,2,0,0,0,0|2,0,0]=4 110 B10R0.26 C=CCS(=O)C[C@H](N)C(=O)O 13041 [0,2,0,0,0,0|2,0,0]=4 111 B10R0.96 NC(=O)CC[C@H](N)CC(=O)O 30115 [0,2,0,0,0,0|1,0,1]=4 112 B10R0.96 NC(CCC(=O)O)CC(=O)O 13446 [0,2,0,0,0,0|0,0,1]=3 113 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O 30090 [0,2,0,0,0,0|0,0,1]=3 114 B8R1.1 O=C1CCC(CO)N1 21689 [1,0,0,1,0,0|1,0,1]=4 115 B8R1.1 O=C1CC[C@@H](CBr)N1 13850 [1,0,0,1,0,0|1,0,1]=4 116 B8R1.1 O=C1CC[C@@H](CO)N1 13847 [1,0,0,1,0,0|1,0,1]=4 117 B8R1.1 O=C1CC[C@H](CBr)N1 13849 [1,0,0,1,0,0|1,0,1]=4 118 B8R1.1 O=C1CC[C@H](CO)N1 13848 [1,0,0,1,0,0|1,0,1]=4 119 B8R1.4 NC1=CC(=O)CCC1 14449 [1,0,0,1,0,0|2,0,0]=4 120 B8R1.4 O=C1CCCC(=O)C1 11104 [1,0,0,1,0,0|2,0,0]=4 121 B8R1.4 O=C1CCCC(=O)O1 36227 [1,0,0,1,0,0|1,0,0]=3 122 B8R1.4 O=C1COCC(=O)O1 24329 [1,0,0,1,0,0|2,0,0]=4 123 B8R1.7 O=C(O)C1CCCC1 14153 [1,0,0,1,0,0|0,0,2]=4 124 B8R1.7 O=C(O)C1CCCN1 20613 [1,0,0,1,0,0|1,0,1]=4 125 B8R1.7 O=C(O)C1CCCO1 7088 [1,0,0,1,0,0|1,0,1]=4 126 B8R1.7 O=C(O)C1CCNC1 10439 [1,0,0,1,0,0|1,0,1]=4 127 B8R1.7 O=C(O)C1CCNC1 16223 [1,0,0,1,0,0|1,0,1]=4 128 B8R1.7 O=C(O)C1CCOC1 22077 [1,0,0,1,0,0|1,0,1]=4 129 B8R1.7 O=C(O)[C@@H]1C=CCN1 13924 [1,0,0,1,0,0|1,0,0]=3 130 B8R1.7 O=C(O)[C@@H]1CCCO1 5795 [1,0,0,1,0,0|1,0,1]=4 131 B8R1.7 O=C(O)[C@@H]1CCNC1 11127 [1,0,0,1,0,0|1,0,1]=4 132 B8R1.7 O=C(O)[C@@H]1CCNC1 15979 [1,0,0,1,0,0|1,0,1]=4 133 B8R1.7 O=C(O)[C@H]1CCCN1 10979 [1,0,0,1,0,0|1,0,1]=4 134 B8R1.7 O=C(O)[C@H]1CCCO1 5796 [1,0,0,1,0,0|1,0,1]=4 135 B8R1.7 O=C(O)[C@H]1CCNC1 11126 [1,0,0,1,0,0|1,0,1]=4 136 B8R1.7 O=C(O)[C@H]1CCNC1 15978 [1,0,0,1,0,0|1,0,1]=4 137 B8R1.23 C=C1CC(C(=O)O)C1 36024 [1,0,0,1,0,0|1,0,1]=4 138 B8R1.23 CC1CC(C(=O)O)C1 27314 [1,0,0,1,0,0|1,0,1]=4 139 B8R1.23 NC1CC(C(=O)O)C1 29386 [1,0,0,1,0,0|0,0,1]=3 140 B8R1.51 CC1(C)CCC(=O)O1 25722 [1,0,0,1,0,0|1,0,1]=4 141 B8R1.18 N[C@@H]1CC(=O)OC1=O 17187 [0,0,0,1,1,0|1,0,0]=3 142 B10R1.13 NC1CCC(C(=O)O)CC1 23274 [0,0,0,1,0,1|0,0,2]=4 143 B10R1.13 N[C@H]1CC[C@@H](C(=O)O)CC1 21310 [0,0,0,1,0,1|0,0,2]=4 144 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 14085 [0,0,0,1,0,1|0,0,2]=4 145 B10R1.349 O=C(O)[C@H]1C[C@@H](C(=O)O)C1 21107 [0,1,0,1,0,0|2,0,0]=4 146 B10R1.113 N[C@@H]1CCC[C@H](C(=O)O)C1 21565 [0,1,0,1,0,0|0,0,2]=4 147 B10R1.113 N[C@@H]1CCC[C@H](C(=O)O)C1 21587 [0,1,0,1,0,0|0,0,2]=4 148 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 21566 [0,1,0,1,0,0|0,0,2]=4 149 B10R1.66 O=C(O)CCc1cccs1 23928 [0,1,0,1,0,0|1,0,1]=4 150 B6R0.2 CC(O)CC(=O)O 13860 [1,0,0,0,1,0|1,0,1]=4 151 B6R0.2 C[C@@H](N)CC(=O)O 30087 [1,0,0,0,1,0|0,0,1]=3 152 B6R0.2 C[C@H](N)CC(=O)O 13856 [1,0,0,0,1,0|0,0,1]=3 153 B6R0.3 C=CC(N)C(=O)O 21785 [0,0,0,0,2,0|0,0,0]=2 154 B6R0.3 C=C[C@@H](N)C(=O)O 21787 [0,0,0,0,2,0|0,0,0]=2 155 B6R0.3 C=C[C@H](N)C(=O)O 21786 [0,0,0,0,2,0|0,0,0]=2 156 B6R0.3 C=C[C@H](N)C(=O)O 29432 [0,0,0,0,2,0|0,0,0]=2 157 B6R0.3 CCC(N)C(=O)O 27168 [0,0,0,0,2,0|0,0,2]=4 158 B6R0.3 CC[C@@H](N)C(=O)O 13431 [0,0,0,0,2,0|0,0,2]=4 159 B6R0.3 CC[C@@H](N)C(=O)O 15607 [0,0,0,0,2,0|0,0,2]=4 160 B6R0.3 CC[C@H](N)C(=O)O 16473 [0,0,0,0,2,0|0,0,2]=4 161 B6R0.3 CC[C@H](N)C(=O)O 16477 [0,0,0,0,2,0|0,0,2]=4 162 B6R0.3 NC(CO)C(=O)O 11003 [0,0,0,0,2,0|1,0,1]=4 163 B6R0.3 NC(CS)C(=O)O 12372 [0,0,0,0,2,0|1,0,1]=4 164 B6R0.3 NCC(N)C(=O)O 13822 [0,0,0,0,2,0|1,0,1]=4 165 B6R0.3 NC[C@@H](N)C(=O)O 13823 [0,0,0,0,2,0|1,0,1]=4 166 B6R0.3 NC[C@H](N)C(=O)O 13356 [0,0,0,0,2,0|1,0,1]=4 167 B6R0.3 NC[C@H](N)C(=O)O 13818 [0,0,0,0,2,0|1,0,1]=4 168 B6R0.3 N[C@@H](CO)C(=O)O 10994 [0,0,0,0,2,0|1,0,1]=4 169 B6R0.3 N[C@@H](CS)C(=O)O 19006 [0,0,0,0,2,0|1,0,1]=4 170 B6R0.3 N[C@@H](CS)C(=O)O 19010 [0,0,0,0,2,0|1,0,1]=4 171 B6R0.3 N[C@@H](CS)C(=O)O 23844 [0,0,0,0,2,0|1,0,1]=4 172 B6R0.3 N[C@H](CO)C(=O)O 10704 [0,0,0,0,2,0|1,0,1]=4 173 B6R0.3 N[C@H](CS)C(=O)O 12314 [0,0,0,0,2,0|1,0,1]=4 174 B6R0.3 N[C@H](CS)C(=O)O 16838 [0,0,0,0,2,0|1,0,1]=4 175 B6R0.3 N[C@H](CS)C(=O)O 23177 [0,0,0,0,2,0|1,0,1]=4 176 B6R0.3 N[C@H](CS)C(=O)O 29024 [0,0,0,0,2,0|1,0,1]=4