0 B8R0.9 C(CC(=O)O)C(=O)CN A16942 [0,0,0,0,0,0|2,0,2]=4 1 B8R0.9 COC(=O)CCC(=O)O H59722 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.3 CCCCC(C=C)O A14651 [1,0,0,0,0,0|2,0,1]=4 3 B7R0.4 C#CCCCC(=O)O B25132 [1,0,0,0,0,0|0,0,2]=3 4 B7R0.4 C(CC#N)CC(=O)O H66674 [1,0,0,0,0,0|1,0,1]=3 5 B7R0.4 C(CCBr)CC(=O)Cl A18046 [1,0,0,0,0,0|2,0,1]=4 6 B7R0.4 C(CCBr)CC(=O)O A11765 [1,0,0,0,0,0|1,0,1]=3 7 B7R0.4 C(CCCl)CC(=O)Cl H56237 [1,0,0,0,0,0|2,0,1]=4 8 B7R0.4 C(CCN)CC(=O)O A15043 [1,0,0,0,0,0|1,0,1]=3 9 B7R0.4 C(CCN)CC(=O)O B24788 [1,0,0,0,0,0|1,0,1]=3 10 B7R0.4 C(COCC(=O)O)N H52289 [1,0,0,0,0,0|2,0,1]=4 11 B7R0.4 C=CCCCC(=O)O L12863 [1,0,0,0,0,0|0,0,0]=1 12 B7R0.4 CC(=O)CCCCCl H53462 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.4 CCCCCC(=O)C A10200 [1,0,0,0,0,0|1,0,2]=4 14 B7R0.4 CCCCCC(=O)Cl B23027 [1,0,0,0,0,0|1,0,2]=4 15 B7R0.4 CCCCCC(=O)N H25929 [1,0,0,0,0,0|1,0,2]=4 16 B7R0.4 CCCCCC(=O)O A13789 [1,0,0,0,0,0|0,0,2]=3 17 B7R0.4 C\C=C\CCC(=O)O L02724 [1,0,0,0,0,0|0,0,2]=3 18 B7R0.6 C(C(=O)O)NC(=N)N L16281 [1,0,0,0,0,0|2,0,1]=4 19 B7R0.6 C(CC(=O)N)C(=O)N A12135 [1,0,0,0,0,0|2,0,1]=4 20 B7R0.6 C(CC(=O)O)C(=O)N L06539 [1,0,0,0,0,0|1,0,1]=3 21 B7R0.6 C(CC(=O)O)C(=O)O 33272 [1,0,0,0,0,0|2,0,1]=4 22 B7R0.6 C(CC(=O)O)C(=O)O A12084 [1,0,0,0,0,0|2,0,1]=4 23 B7R0.6 CC(=O)CCC(=O)O A10813 [1,0,0,0,0,0|1,0,2]=4 24 B7R0.6 CC(C)CCC(=O)C L17584 [1,0,0,0,0,0|2,0,1]=4 25 B7R0.6 CC(C)CCC(=O)O A15405 [1,0,0,0,0,0|1,0,1]=3 26 B9R0.7 C(CC(=O)N)C(C(=O)O)N H62915 [0,1,0,0,0,0|2,0,0]=3 27 B9R0.7 C(CC(=O)N)[C@@H](C(=O)O)N A14201 [0,1,0,0,0,0|2,0,0]=3 28 B9R0.7 C(CC(=O)O)C(=O)C(=O)O A10256 [0,1,0,0,0,0|2,0,1]=4 29 B9R0.7 C(CC(=O)O)C(C(=O)O)N A17719 [0,1,0,0,0,0|1,0,0]=2 30 B9R0.7 C(CC(=O)O)C(C(=O)O)N H63075 [0,1,0,0,0,0|1,0,0]=2 31 B9R0.7 C(CC(=O)O)[C@@H](C(=O)O)N A12505 [0,1,0,0,0,0|1,0,0]=2 32 B9R0.7 C(CC(=O)O)[C@@H](C(=O)O)N A15031 [0,1,0,0,0,0|1,0,0]=2 33 B9R0.7 C(CC(=O)O)[C@@H](C(=O)[O-])N A12919 [0,1,0,0,0,0|1,0,0]=2 34 B9R0.7 C(CC(=O)O)[C@@H](C(=O)[O-])N A17232 [0,1,0,0,0,0|1,0,0]=2 35 B9R0.7 C(CC(=O)O)[C@H](C(=O)O)N A14191 [0,1,0,0,0,0|1,0,0]=2 36 B9R0.7 CC(CCC(=O)O)C(=O)O A11823 [0,1,0,0,0,0|2,0,0]=3 37 B9R0.7 CS(=O)CCC(C(=O)O)N A18081 [0,1,0,0,0,0|3,0,0]=4 38 B9R1.35 C1C[C@@H](C[C@@H]1C(=O)O)N H52122 [0,0,0,1,0,0|0,0,2]=3 39 B9R1.35 C1C[C@H](C[C@H]1C(=O)O)N H52040 [0,0,0,1,0,0|0,0,2]=3 40 B9R1.35 C1[C@@H](CN[C@@H]1C(=O)O)O H27194 [0,0,0,1,0,0|2,0,1]=4 41 B9R1.35 C1[C@@H](CN[C@H]1C(=O)O)O H27421 [0,0,0,1,0,0|2,0,1]=4 42 B9R1.35 C1[C@H](C=C[C@H]1N)C(=O)O H52013 [0,0,0,1,0,0|0,0,0]=1 43 B9R1.35 C1[C@H](CN[C@@H]1C(=O)O)O A11851 [0,0,0,1,0,0|2,0,1]=4 44 B9R1.35 C1[C@H](CN[C@H]1C(=O)O)O H27633 [0,0,0,1,0,0|2,0,1]=4 45 B7R0.2 CCC(C)CC(=O)O A18886 [0,0,0,0,1,0|1,0,2]=4 46 B6R0.1 C=CCC(C=C)O L03182 [2,0,0,0,0,0|1,0,1]=4 47 B6R0.1 CCCC(C=C)O A19672 [2,0,0,0,0,0|1,0,1]=4 48 B6R0.4 C#CCCC(=O)O L09282 [2,0,0,0,0,0|0,0,2]=4 49 B6R0.4 C(C(=O)O)NC=O H31053 [2,0,0,0,0,0|2,0,0]=4 50 B6R0.4 C(CC(=O)Cl)CBr A12094 [2,0,0,0,0,0|2,0,0]=4 51 B6R0.4 C(CC(=O)Cl)CCl A12249 [2,0,0,0,0,0|2,0,0]=4 52 B6R0.4 C(CC(=O)O)CBr A12870 [2,0,0,0,0,0|1,0,0]=3 53 B6R0.4 C(CC(=O)O)CN A11016 [2,0,0,0,0,0|0,0,0]=2 54 B6R0.4 C=CCCC(=O)O A13991 [2,0,0,0,0,0|0,0,0]=2 55 B6R0.4 CC(=O)CCC=C B22505 [2,0,0,0,0,0|1,0,0]=3 56 B6R0.4 CC(=O)CCCCl A10269 [2,0,0,0,0,0|2,0,0]=4 57 B6R0.4 CC(=O)NCCN L13398 [2,0,0,0,0,0|2,0,0]=4 58 B6R0.4 CC(=O)OCC=C 41353 [2,0,0,0,0,0|2,0,0]=4 59 B6R0.4 CCCCC(=O)C A14867 [2,0,0,0,0,0|1,0,1]=4 60 B6R0.4 CCCCC(=O)Cl B22637 [2,0,0,0,0,0|1,0,1]=4 61 B6R0.4 CCCCC(=O)N L14601 [2,0,0,0,0,0|1,0,1]=4 62 B6R0.4 CCCCC(=O)O A16238 [2,0,0,0,0,0|0,0,1]=3 63 B6R0.4 CCCC[Sn](=O)O A18290 [2,0,0,0,0,0|1,0,1]=4 64 B6R0.4 CCOCC(=O)O B24194 [2,0,0,0,0,0|1,0,1]=4 65 B6R0.4 CCSCC(=O)O L04743 [2,0,0,0,0,0|1,0,1]=4 66 B6R0.4 CSCCC(=O)O L12861 [2,0,0,0,0,0|1,0,1]=4 67 B6R0.6 C(CC=O)CC=O A10500 [2,0,0,0,0,0|1,0,0]=3 68 B6R0.6 C(CC=O)CC=O A17876 [2,0,0,0,0,0|1,0,0]=3 69 B6R0.6 C=CCCCC#N L10968 [2,0,0,0,0,0|1,0,1]=4 70 B6R0.6 C=CCCCCBr L12909 [2,0,0,0,0,0|1,0,1]=4 71 B6R0.6 C=CCCCCCl H53396 [2,0,0,0,0,0|1,0,1]=4 72 B6R0.6 C=CCCCCO A15766 [2,0,0,0,0,0|0,0,1]=3 73 B6R0.6 C=CCCCC[Zn+] H58622 [2,0,0,0,0,0|1,0,1]=4 74 B6R0.6 C=CCNCC=C A18950 [2,0,0,0,0,0|2,0,0]=4 75 B6R0.6 C=CCSCC=C L10971 [2,0,0,0,0,0|2,0,0]=4 76 B6R0.6 CCCCCC=C L11487 [2,0,0,0,0,0|1,0,1]=4 77 B6R0.6 CCCCCC=O A16265 [2,0,0,0,0,0|0,0,2]=4 78 B8R0.5 C#CC[C@@H](CC(=O)O)N H52010 [1,1,0,0,0,0|0,0,2]=4 79 B8R0.5 C#CC[C@H](CC(=O)O)N H52103 [1,1,0,0,0,0|0,0,2]=4 80 B8R0.7 C#CCCCCC(=O)O H53519 [1,1,0,0,0,0|0,0,2]=4 81 B8R0.7 C(CCC(=O)O)CCBr A15761 [1,1,0,0,0,0|0,0,2]=4 82 B8R0.7 C(CCC(=O)O)CCN A14719 [1,1,0,0,0,0|0,0,2]=4 83 B8R0.7 C(CCC(=O)O)CCO B24857 [1,1,0,0,0,0|0,0,2]=4 84 B8R0.7 C(CNCC(=O)O)C#N A18199 [1,1,0,0,0,0|1,0,1]=4 85 B8R0.7 C=CCCCCC(=O)O L13144 [1,1,0,0,0,0|0,0,0]=2 86 B8R0.7 CC(=O)OCCCC=C B20258 [1,1,0,0,0,0|1,0,0]=3 87 B8R0.7 CCCCCCC(=O)O A17704 [1,1,0,0,0,0|0,0,2]=4 88 B8R0.7 CCCCOCC(=O)O H50210 [1,1,0,0,0,0|0,0,2]=4 89 B8R0.7 COCCOCC(=O)O L20090 [1,1,0,0,0,0|1,0,1]=4 90 B8R0.28 C(C(=O)O)NCC(=O)O A11510 [1,1,0,0,0,0|2,0,0]=4 91 B8R0.28 C(C(=O)O)OCC(=O)O B23758 [1,1,0,0,0,0|2,0,0]=4 92 B8R0.28 C(CC(=O)O)CC(=O)O A14595 [1,1,0,0,0,0|1,0,0]=3 93 B8R0.28 C(CC(=S)O)CC(=S)O A18154 [1,1,0,0,0,0|1,1,0]=4 94 B8R0.28 CC(=O)CCCC(=O)O L03978 [1,1,0,0,0,0|0,0,1]=3 95 B8R0.28 CC(=O)NCCC(=O)O H50208 [1,1,0,0,0,0|1,0,1]=4 96 B8R0.28 CC(C)CCCC(=O)O A19012 [1,1,0,0,0,0|0,0,2]=4 97 B8R0.28 CN(C)CCCC(=O)O A16610 [1,1,0,0,0,0|1,0,1]=4 98 B8R0.23 C(C(C(=O)O)N)C(=O)N B20273 [1,1,0,0,0,0|1,0,1]=4 99 B8R0.23 C([C@@H](C(=O)O)N)C(=O)N A15012 [1,1,0,0,0,0|1,0,1]=4 100 B8R0.23 C([C@@H](C(=O)O)N)C(=O)N B21473 [1,1,0,0,0,0|1,0,1]=4 101 B8R0.23 C([C@H](C(=O)O)N)C(=O)N B24556 [1,1,0,0,0,0|1,0,1]=4 102 B8R0.23 CC(C)CC(C(=O)O)N A10590 [1,1,0,0,0,0|1,0,1]=4 103 B8R0.23 CC(C)CC(C(=O)O)O H60459 [1,1,0,0,0,0|1,0,1]=4 104 B8R0.23 CC(C)C[C@@H](C(=O)O)N A12311 [1,1,0,0,0,0|1,0,1]=4 105 B8R0.23 CC(C)C[C@H](C(=O)O)N A14842 [1,1,0,0,0,0|1,0,1]=4 106 B8R0.29 C(CC(Cl)(Cl)Cl)C(=O)O H50219 [1,1,0,0,0,0|2,0,0]=4 107 B8R0.29 C(CC(F)(F)F)C(=O)O B22186 [1,1,0,0,0,0|2,0,0]=4 108 B10R0.98 C(CC(C(=O)O)N)CC(=O)O L12717 [0,1,0,0,0,1|1,0,0]=3 109 B10R0.98 C(CC(C(=O)[O-])N)CC(=O)[O-] 44797 [0,1,0,0,0,1|1,0,1]=4 110 B10R0.98 C(C[C@@H](C(=O)O)N)CC(=O)O L13924 [0,1,0,0,0,1|1,0,0]=3 111 B10R0.98 C(C[C@H](C(=O)O)N)CC(=O)O H27345 [0,1,0,0,0,1|1,0,0]=3 112 B10R0.98 C([C@@H](C(=O)O)N)SCC(=O)O B23487 [0,1,0,0,0,1|1,0,0]=3 113 B10R0.43 CC(C)(CCC(=O)O)C(=O)O B20481 [0,2,0,0,0,0|2,0,0]=4 114 B10R0.92 C(CP(=O)(O)O)C(C(=O)O)N L17671 [0,2,0,0,0,0|2,0,0]=4 115 B10R0.92 C(CS(=O)(=O)O)C(C(=O)O)N L09122 [0,2,0,0,0,0|2,0,0]=4 116 B10R0.93 C(C(C(=O)O)N)C(C(=O)O)F L10517 [0,2,0,0,0,0|1,0,0]=3 117 B10R0.96 C(CC(=O)O)[C@@H](CC(=O)O)N H65370 [0,2,0,0,0,0|0,0,1]=3 118 B10R0.96 CC(CCC(=O)O)CC(=O)O B21387 [0,2,0,0,0,0|1,0,1]=4 119 B8R1.1 C1CC(=O)N[C@@H]1CO L18359 [1,0,0,1,0,0|1,0,1]=4 120 B8R1.1 C1CC(=O)N[C@H]1CO L18358 [1,0,0,1,0,0|1,0,1]=4 121 B8R1.1 C=CC1COC(=O)O1 H60822 [1,0,0,1,0,0|2,0,0]=4 122 B8R1.50 CC1CCC(=O)C1=O A10255 [1,0,0,1,0,0|2,0,0]=4 123 B8R1.4 C1C(=O)OC(=O)CO1 B24498 [1,0,0,1,0,0|2,0,0]=4 124 B8R1.4 C1CC(=CC(=O)C1)N A11474 [1,0,0,1,0,0|2,0,0]=4 125 B8R1.4 C1CC(=O)CC(=O)C1 A11109 [1,0,0,1,0,0|2,0,0]=4 126 B8R1.4 C1CC(=O)NC(=O)C1 L00968 [1,0,0,1,0,0|2,0,0]=4 127 B8R1.4 C1CC(=O)OC(=O)C1 A11152 [1,0,0,1,0,0|1,0,0]=3 128 B8R1.4 CC1=CC(=O)CCC1 A15704 [1,0,0,1,0,0|1,0,1]=4 129 B8R1.4 CC1CCCC(=O)O1 A19274 [1,0,0,1,0,0|0,0,2]=4 130 B8R1.7 C1C=CCC1C(=O)O B25456 [1,0,0,1,0,0|0,0,2]=4 131 B8R1.7 C1CC(NC1)C(=O)O A13137 [1,0,0,1,0,0|1,0,1]=4 132 B8R1.7 C1CC(OC1)C(=O)O B22927 [1,0,0,1,0,0|1,0,1]=4 133 B8R1.7 C1CC=C(C1)C(=O)O A13271 [1,0,0,1,0,0|0,0,2]=4 134 B8R1.7 C1CCC(C1)C(=O)O A12375 [1,0,0,1,0,0|0,0,2]=4 135 B8R1.7 C1CNCC1C(=O)O H57365 [1,0,0,1,0,0|1,0,1]=4 136 B8R1.7 C1CNC[C@@H]1C(=O)O H57356 [1,0,0,1,0,0|1,0,1]=4 137 B8R1.7 C1CNC[C@H]1C(=O)O H57895 [1,0,0,1,0,0|1,0,1]=4 138 B8R1.7 C1COC[C@H]1C(=O)O H66392 [1,0,0,1,0,0|1,0,1]=4 139 B8R1.7 C1C[C@@H](NC1)C(=O)O A10682 [1,0,0,1,0,0|1,0,1]=4 140 B8R1.7 C1C[C@@H](OC1)C(=O)O L19410 [1,0,0,1,0,0|1,0,1]=4 141 B8R1.7 C1C[C@H](NC1)C(=O)O A10199 [1,0,0,1,0,0|1,0,1]=4 142 B8R1.7 C1C[C@H](OC1)C(=O)O L19411 [1,0,0,1,0,0|1,0,1]=4 143 B8R1.77 C1C(C1(F)F)C(=O)O H25752 [1,0,0,1,0,0|2,0,0]=4 144 B10R1.13 C1[C@@H](CC[C@@H](C1)N)C(=O)O H27567 [0,0,0,1,0,1|0,0,2]=4 145 B10R1.13 C1[C@@H](CC[C@H](C1)N)C(=O)O H27489 [0,0,0,1,0,1|0,0,2]=4 146 B10R1.13 C1[C@@H](CC[C@H](C1)N)C(=O)O H31114 [0,0,0,1,0,1|0,0,2]=4 147 B10R1.31 CCC1NC(CS1)C(=O)O H62626 [0,0,0,1,0,1|0,0,2]=4 148 B10R1.63 CC1(CCC(=O)OC1=O)C B25303 [0,1,0,1,0,0|2,0,0]=4 149 B10R1.113 C1C[C@H](C[C@@H](C1)N)C(=O)O H62232 [0,1,0,1,0,0|0,0,2]=4 150 B10R1.66 c1cc(oc1)CCC(=O)O H27273 [0,1,0,1,0,0|1,0,1]=4 151 B6R0.2 CC(C)CC(=O)O A18642 [1,0,0,0,1,0|1,0,1]=4 152 B6R0.2 CC(CC(=O)O)Br B25684 [1,0,0,0,1,0|1,0,1]=4 153 B6R0.2 CC(CC(=O)O)O 43354 [1,0,0,0,1,0|1,0,1]=4 154 B6R0.2 CC(CC(=O)O)O H30426 [1,0,0,0,1,0|1,0,1]=4 155 B6R0.3 C(C(C(=O)O)N)N L09485 [0,0,0,0,2,0|1,0,1]=4 156 B6R0.3 C(C(C(=O)O)N)O A15184 [0,0,0,0,2,0|1,0,1]=4 157 B6R0.3 C(C(C(=O)O)N)S H25779 [0,0,0,0,2,0|1,0,1]=4 158 B6R0.3 C(C(C(=O)O)N)S H56126 [0,0,0,0,2,0|1,0,1]=4 159 B6R0.3 C([C@@H](C(=O)O)N)N H62128 [0,0,0,0,2,0|1,0,1]=4 160 B6R0.3 C([C@@H](C(=O)O)N)O A11179 [0,0,0,0,2,0|1,0,1]=4 161 B6R0.3 C([C@@H](C(=O)O)N)S A10389 [0,0,0,0,2,0|1,0,1]=4 162 B6R0.3 C([C@@H](C(=O)O)N)S A10435 [0,0,0,0,2,0|1,0,1]=4 163 B6R0.3 C([C@@H](C(=O)O)N)S L06328 [0,0,0,0,2,0|1,0,1]=4 164 B6R0.3 C([C@H](C(=O)O)N)O A11353 [0,0,0,0,2,0|1,0,1]=4 165 B6R0.3 C([C@H](C(=O)O)N)S H27107 [0,0,0,0,2,0|1,0,1]=4 166 B6R0.3 C([C@H](C(=O)O)N)S H62627 [0,0,0,0,2,0|1,0,1]=4 167 B6R0.3 CCC(C(=O)O)N L06035 [0,0,0,0,2,0|0,0,2]=4 168 B6R0.3 CC[C@@H](C(=O)O)N L13984 [0,0,0,0,2,0|0,0,2]=4 169 B6R0.3 CC[C@H](C(=O)O)N L14096 [0,0,0,0,2,0|0,0,2]=4