0 B8R0.23 C=C(C)C[C@H](N)C(=O)O FD21883 [0,0,0,0,0,0|3,0,0]=3 1 B8R0.23 CC(=O)O[C@@H](C)C(=O)O T70471 [0,0,0,0,0,0|3,0,0]=3 2 B8R0.23 CC(=O)O[C@@H](C)C(C)=O H10680 [0,0,0,0,0,0|4,0,0]=4 3 B8R0.23 CC(C)C[C@H]([15NH2])C(=O)O 41453 [0,0,0,0,0,0|3,0,1]=4 4 B8R0.23 CC(C)[C@@H](N)CC(=O)O 29560 [0,0,0,0,0,0|3,0,1]=4 5 B8R0.23 CC(C)[C@@H](N)CC(=O)O 62353 [0,0,0,0,0,0|3,0,1]=4 6 B8R0.23 CN(C)C[C@H](N)C(=O)O F19964 [0,0,0,0,0,0|4,0,0]=4 7 B8R0.23 NC(=O)[C@@H](N)CC(=O)O FD21181 [0,0,0,0,0,0|2,0,0]=2 8 B8R0.23 O=C([O-])C[C@H](O)C(=O)[O-] A11573 [0,0,0,0,0,0|0,0,2]=2 9 B7R0.2 CC[C@H](C)CC(=O)O 63986 [1,0,0,0,0,0|2,0,1]=4 10 B7R0.2 CC[C@H](N)CC(=O)O 51922 [1,0,0,0,0,0|2,0,1]=4 11 B7R0.2 CC[C@H](N)CC(=O)O 52000 [1,0,0,0,0,0|2,0,1]=4 12 B7R0.2 CC[C@H](O)CC(=O)O C14017 [1,0,0,0,0,0|1,0,1]=3 13 B7R0.2 N[C@H](CO)CC(=O)O D95019 [1,0,0,0,0,0|1,0,1]=3 14 B7R0.2 N[C@H](CO)CC(=O)O F14029 [1,0,0,0,0,0|1,0,1]=3 15 B7R0.5 C#CC[C@H](N)C(=O)O C73254 [1,0,0,0,0,0|2,0,1]=4 16 B7R0.5 C#CC[C@H](N)C(=O)O F12349 [1,0,0,0,0,0|2,0,1]=4 17 B7R0.5 C=CC[C@H](N)C(=O)O 67602 [1,0,0,0,0,0|2,0,0]=3 18 B7R0.5 CC(=O)[C@@H](Cl)CCO 74627 [1,0,0,0,0,0|2,0,1]=4 19 B7R0.5 CCC[C@H](O)C(=O)O 77792 [1,0,0,0,0,0|1,0,1]=3 20 B7R0.5 CNC[C@H](N)C(=O)O N10392 [1,0,0,0,0,0|3,0,0]=4 21 B7R0.5 COC[C@H](Br)C(=O)O C76037 [1,0,0,0,0,0|3,0,0]=4 22 B7R0.5 COC[C@H](Cl)C(=O)O T70661 [1,0,0,0,0,0|3,0,0]=4 23 B7R0.5 C[C@H](NC=O)C(=O)O FD21046 [1,0,0,0,0,0|2,0,0]=3 24 B7R0.5 C[Se]C[C@H](N)C(=O)O D95282 [1,0,0,0,0,0|3,0,0]=4 25 B7R0.5 NCC[C@H](F)C(=O)O D71941 [1,0,0,0,0,0|2,0,1]=4 26 B7R0.5 NCC[C@H](N)C(=O)O FD1070 [1,0,0,0,0,0|2,0,1]=4 27 B7R0.5 N[C@@H](CCS)C(=O)O C11384 [1,0,0,0,0,0|1,1,1]=4 28 B7R0.5 N[C@@H](CCS)C(=O)O I11579 [1,0,0,0,0,0|1,1,1]=4 29 B7R0.6 CC(C)=CCC(=O)O 24307 [1,0,0,0,0,0|2,0,1]=4 30 B7R0.6 C[C@H](O)CCC(=O)[O-] AC8853 [1,0,0,0,0,0|1,0,2]=4 31 B7R0.6 C[S+](C)CCC(=O)O T70554 [1,0,0,0,0,0|3,0,0]=4 32 B7R0.6 O=C(O)CCC(=O)O D85169 [1,0,0,0,0,0|0,0,0]=1 33 B9R0.10 O=C(O)C[C@H](O)C(F)(F)F AC1153 [0,1,0,0,0,0|2,0,1]=4 34 B9R0.11 CC(=O)NC(C)(C)C(=O)O W18578 [0,1,0,0,0,0|3,0,0]=4 35 B9R0.23 COC(=O)[C@@H](O)CC(C)C C13521 [0,1,0,0,0,0|2,0,1]=4 36 B9R0.39 CC[C@H](NC(C)=O)C(=O)O 73327 [0,1,0,0,0,0|3,0,0]=4 37 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O C75133 [0,1,0,0,0,0|1,0,0]=2 38 B9R0.42 COC(=O)CC(=O)C(=O)O 78060 [0,1,0,0,0,0|0,0,2]=3 39 B9R0.42 COC(=O)C[C@H](C)C(=O)O C76592 [0,1,0,0,0,0|1,0,0]=2 40 B9R0.42 C[C@H](NC(=O)CCl)C(=O)O T70135 [0,1,0,0,0,0|3,0,0]=4 41 B9R0.57 O=C(O)[C@@H](O)CC(F)(F)F AB10170 [0,1,0,0,0,0|2,0,1]=4 42 B9R0.79 CC(C)C(O)C(N)C(=O)O 25811 [0,1,0,0,0,0|2,0,1]=4 43 B9R0.79 CC(C)[C@@H](O)[C@H](N)C(=O)O 62256 [0,1,0,0,0,0|2,0,1]=4 44 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O AB11505 [0,1,0,0,0,0|2,0,1]=4 45 B9R1.35 O=C(O)C1CCC(O)C1 D70618 [0,0,0,1,0,0|2,0,1]=4 46 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 78342 [0,0,0,1,0,0|2,0,1]=4 47 B9R1.35 O=C([O-])[C@@H]1CC(Br)=NO1 69275 [0,0,0,1,0,0|2,0,1]=4 48 B9R1.35 O=C1CN[C@H](C(=O)O)C1 P15402 [0,0,0,1,0,0|2,0,0]=3 49 B9R1.35 O=C1C[C@H](C(=O)O)CN1 P11664 [0,0,0,1,0,0|2,0,0]=3 50 B9R1.35 O=C1NC[C@@H](C(=O)O)N1 W16754 [0,0,0,1,0,0|3,0,0]=4 51 B9R1.35 O=C1N[C@H](C(=O)O)CO1 AT13924 [0,0,0,1,0,0|2,0,0]=3 52 B9R1.152 C=C1CC(C)(C(=O)O)C1 83775 [0,0,0,1,0,0|3,0,0]=4 53 B9R1.152 C=C1CC(O)(C(=O)O)C1 P20125 [0,0,0,1,0,0|2,0,0]=3 54 B9R1.152 CC1(C(=O)O)CC(=O)C1 38840 [0,0,0,1,0,0|2,0,0]=3 55 B9R1.161 NC(=O)C1CC1C(=O)O P15335 [0,0,0,1,0,0|2,0,0]=3 56 B9R1.161 O=C(O)C1OC1C(=O)O D94020 [0,0,0,1,0,0|0,0,0]=1 57 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O I10810 [0,0,0,1,0,0|1,0,0]=2 58 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O P15610 [0,0,0,1,0,0|1,0,0]=2 59 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O P15780 [0,0,0,1,0,0|1,0,0]=2 60 B9R1.164 C[C@]1(O)C[C@@H](C(=O)O)C1 P13567 [0,0,0,1,0,0|2,0,1]=4 61 B7R0.16 CC(=O)C(N)C(C)=O F17513 [0,0,0,0,1,0|3,0,0]=4 62 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T70290 [0,0,0,0,1,0|2,0,1]=4 63 B7R0.16 O=C(O)C(F)C(=O)O A51197 [0,0,0,0,1,0|1,0,0]=2 64 B7R0.16 O=C(O)C(O)C(=O)O H10518 [0,0,0,0,1,0|0,0,0]=1 65 B9R0.7 CC(=O)OC[C@H](N)C(=O)O 50434 [0,0,0,0,0,1|2,0,0]=3 66 B9R0.7 C[C@H](NCC(=O)O)C(=O)O S10702 [0,0,0,0,0,1|1,0,0]=2 67 B9R0.7 N=C(N)NC[C@H](N)C(=O)O D80187 [0,0,0,0,0,1|3,0,0]=4 68 B9R0.7 NC(=O)[C@@H](N)CCC(=O)O FD21448 [0,0,0,0,0,1|2,0,0]=3 69 B9R0.7 N[C@@H](CCC(=O)[O-])C(=O)O C72668 [0,0,0,0,0,1|1,0,1]=3 70 B9R0.53 NC(CC(=O)O)CC(=O)O F12203 [0,0,0,0,0,1|1,0,0]=2 71 B9R0.53 NC(CC(=O)O)CC(=O)O FD10075 [0,0,0,0,0,1|1,0,0]=2 72 B9R0.53 O=C(O)CC(O)CC(=O)O AC1790 [0,0,0,0,0,1|0,0,0]=1 73 B9R0.53 O=C(O)CS(=O)CC(=O)O 20681 [0,0,0,0,0,1|1,0,1]=3 74 B6R0.2 C[C@H](O)CC(=O)O C10552 [2,0,0,0,0,0|0,0,1]=3 75 B6R0.2 NC(=O)CC(=O)O F20599 [2,0,0,0,0,0|1,0,1]=4 76 B6R0.4 C=CCCC(=O)Cl F16765 [2,0,0,0,0,0|2,0,0]=4 77 B6R0.4 CC(=O)CCC=O P17049 [2,0,0,0,0,0|1,0,0]=3 78 B6R0.3 C=C[C@H](C)C(=O)O T72590 [2,0,0,0,0,0|1,0,1]=4 79 B6R0.3 C=C[C@H](N)C(=O)O 33352 [2,0,0,0,0,0|1,0,1]=4 80 B6R0.3 C=C[C@H](N)C(=O)O 39549 [2,0,0,0,0,0|1,0,1]=4 81 B6R0.3 CC[C@H](C)C(=O)O 88659 [2,0,0,0,0,0|1,0,1]=4 82 B6R0.3 C[C@@H](CN)C(=O)O F15101 [2,0,0,0,0,0|2,0,0]=4 83 B6R0.3 C[C@@H](CN)C(=O)O F15242 [2,0,0,0,0,0|2,0,0]=4 84 B6R0.3 C[C@@H](CO)C(=O)O FD6004 [2,0,0,0,0,0|1,0,0]=3 85 B6R0.3 NC(=O)[C@@H](N)CO D75098 [2,0,0,0,0,0|2,0,0]=4 86 B6R0.3 NC[C@H](F)C(=O)O T73016 [2,0,0,0,0,0|2,0,0]=4 87 B6R0.3 NC[C@H](O)C(=O)O O10173 [2,0,0,0,0,0|1,0,0]=3 88 B6R0.3 N[C@@H](CCl)C(=O)O FD21124 [2,0,0,0,0,0|2,0,0]=4 89 B6R0.3 O=C(O)[C@@H](Br)CO A10085 [2,0,0,0,0,0|1,0,0]=3 90 B6R0.3 O=C(O)[C@@H](Br)CO AB19244 [2,0,0,0,0,0|1,0,0]=3 91 B6R0.3 O=C(O)[C@@H](O)CCl 84142 [2,0,0,0,0,0|1,0,0]=3 92 B8R0.5 C=CC[C@H](N)CC(=O)O F15070 [1,1,0,0,0,0|2,0,0]=4 93 B8R0.19 CC[C@H](O)CC(=O)OC C15791 [1,1,0,0,0,0|1,0,1]=4 94 B8R0.19 COC(=O)C[C@H](O)CCl A11858 [1,1,0,0,0,0|1,0,1]=4 95 B8R0.3 C=CC[C@H](N)C(=O)OC 50494 [1,1,0,0,0,0|2,0,0]=4 96 B8R0.3 C=CC[C@H](N)C(=O)OC 78270 [1,1,0,0,0,0|2,0,0]=4 97 B8R0.8 C=CCC[C@H](N)C(=O)O F12088 [1,1,0,0,0,0|2,0,0]=4 98 B8R0.8 C=CCC[C@H](N)C(=O)O F15989 [1,1,0,0,0,0|2,0,0]=4 99 B8R0.8 CCCC[C@H](O)C(=O)O C11377 [1,1,0,0,0,0|1,0,1]=4 100 B8R0.12 C=CC[C@](C)(N)C(=O)O F12113 [1,1,0,0,0,0|2,0,0]=4 101 B8R0.15 CCC[C@@H](CO)C(=O)O 62408 [1,1,0,0,0,0|1,0,1]=4 102 B8R0.9 O=C(O)CCC(=O)CBr P19462 [1,1,0,0,0,0|1,0,0]=3 103 B8R0.9 O=C(O)CCC(=O)NO D83843 [1,1,0,0,0,0|0,0,0]=2 104 B10R0.13 CC(=O)O[C@H](C)[C@H](N)C(=O)O C73273 [0,1,0,0,0,1|2,0,0]=4 105 B10R0.13 CN(CC(=O)O)C(=O)C(=O)O W18281 [0,1,0,0,0,1|0,0,2]=4 106 B10R0.43 O=C(O)CCC(F)(F)C(=O)O 80765 [0,1,0,0,0,1|1,0,0]=3 107 B10R0.57 COC(=O)[C@@H](N)CCC(N)=O 68604 [0,1,0,0,0,1|2,0,0]=4 108 B10R0.82 COC(=O)CC[C@H](N)C(N)=O W12035 [0,1,0,0,0,1|2,0,0]=4 109 B10R0.92 N[C@@H](CCS(=O)(=O)O)C(=O)O T72531 [0,1,0,0,0,1|2,0,0]=4 110 B10R0.165 CC(O)(CC(=O)O)CC(=O)O F17049 [0,1,0,0,0,1|0,0,0]=2 111 B10R0.47 COC(=O)CC(C)(C)C(=O)O C15952 [0,2,0,0,0,0|1,0,0]=3 112 B10R0.56 COC(=O)N(C)[C@@H](C)C(=O)O P15804 [0,2,0,0,0,0|2,0,0]=4 113 B10R0.23 CC(=O)N[C@@H](CCO)C(=O)O 50526 [0,2,0,0,0,0|2,0,0]=4 114 B10R0.23 CCC[C@@H](CC(C)=O)C(=O)O A11194 [0,2,0,0,0,0|2,0,0]=4 115 B10R0.53 NCC(=O)N[C@@H](CO)C(=O)O A12804 [0,2,0,0,0,0|2,0,0]=4 116 B8R1.1 C=C[C@@H]1COC(=O)C1 88423 [1,0,0,1,0,0|2,0,0]=4 117 B8R1.18 CN1CC(=O)OC1=O Y11634 [1,0,0,1,0,0|2,0,0]=4 118 B8R1.18 N[C@H]1CC(=O)OC1=O 51906 [1,0,0,1,0,0|1,0,0]=3 119 B8R1.18 N[C@H]1CC(=O)OC1=O 51907 [1,0,0,1,0,0|1,0,0]=3 120 B8R1.34 O=C(O)CC1COC1 66388 [1,0,0,1,0,0|1,0,1]=4 121 B8R1.5 O=C1OCCC[C@@H]1O 27422 [1,0,0,1,0,0|1,0,1]=4 122 B8R1.7 O=C(O)[C@H]1CCOC1 59930 [1,0,0,1,0,0|1,0,1]=4 123 B8R1.7 O=C(O)[C@H]1CCOC1 66517 [1,0,0,1,0,0|1,0,1]=4 124 B8R1.23 O=C1C[C@@H](C(=O)O)N1 P10146 [1,0,0,1,0,0|1,0,0]=3 125 B8R1.23 O=C1C[C@@H](C(=O)O)N1 P11831 [1,0,0,1,0,0|1,0,0]=3 126 B8R1.78 C[C@@]1(C(=O)O)CCO1 P18488 [1,0,0,1,0,0|1,0,1]=4 127 B8R1.78 O=C(O)C1(O)CCC1 F50565 [1,0,0,1,0,0|1,0,1]=4 128 B8R1.78 O=C(O)C1(O)CNC1 P12583 [1,0,0,1,0,0|2,0,0]=4 129 B8R1.3 O=C1CCC(=O)OC1 P20160 [1,0,0,1,0,0|1,0,0]=3 130 B8R1.3 O=C1CC[C@H](O)CO1 F13840 [1,0,0,1,0,0|1,0,1]=4 131 B10R1.13 O=C1CC[C@@H](C(=O)O)NC1 66144 [0,0,0,1,0,1|2,0,0]=4 132 B10R1.13 O=C1CN[C@H](C(=O)O)CN1 O11485 [0,0,0,1,0,1|2,0,0]=4 133 B10R1.349 O=C(O)C1CC(C(=O)O)C1 P11844 [0,0,0,1,0,1|1,0,0]=3 134 B10R1.470 C[C@@]1(C(=O)O)CCC(=O)N1 P19052 [0,0,0,1,0,1|2,0,0]=4 135 B10R1.470 C[C@@]1(C(=O)O)CCC(=O)N1 P21045 [0,0,0,1,0,1|2,0,0]=4 136 B10R1.54 O=C(O)C[C@H]1CCC(=O)C1 80174 [0,0,0,1,0,1|2,0,0]=4 137 B10R1.54 O=C(O)C[C@H]1CCC(=O)N1 AT10889 [0,0,0,1,0,1|2,0,0]=4 138 B10R1.14 COC(=O)[C@@H]1COC(=O)N1 74856 [0,1,0,1,0,0|2,0,0]=4 139 B10R1.14 COC(=O)[C@H]1CCC(=O)C1 P10176 [0,1,0,1,0,0|2,0,0]=4 140 B10R1.14 COC(=O)[C@H]1CCC(=O)C1 P12477 [0,1,0,1,0,0|2,0,0]=4 141 B10R1.64 O=C(O)CN1CCOC1=O W18556 [0,1,0,1,0,0|2,0,0]=4 142 B10R1.408 COC(=O)[C@H]1C[C@@H]1C(=O)O P15598 [0,1,0,1,0,0|1,0,0]=3 143 B10R1.408 COC(=O)[C@H]1C[C@H]1C(=O)O P15789 [0,1,0,1,0,0|1,0,0]=3 144 B10R1.408 COC(=O)[C@H]1C[C@H]1C(=O)O P17161 [0,1,0,1,0,0|1,0,0]=3 145 B10R1.113 O=C1C=CC[C@H](C(=O)O)C1 F18279 [0,1,0,1,0,0|2,0,0]=4 146 B10R1.113 O=C1CCC[C@H](C(=O)O)C1 D96696 [0,1,0,1,0,0|2,0,0]=4 147 B10R1.113 O=C1CCC[C@H](C(=O)O)C1 D96697 [0,1,0,1,0,0|2,0,0]=4 148 B10R1.113 O=C1CCC[C@H](C(=O)O)C1 F30241 [0,1,0,1,0,0|2,0,0]=4 149 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 F13748 [0,1,0,1,0,0|2,0,0]=4 150 B10R1.361 O=C(O)C1CCC1C(=O)O 78193 [0,1,0,1,0,0|1,0,0]=3 151 B10R1.361 O=C(O)[C@H]1CC[C@H]1C(=O)O P15779 [0,1,0,1,0,0|1,0,0]=3 152 B8R0.28 CC(=O)OCCC(=O)O C77559 [1,0,0,0,0,1|1,0,0]=3 153 B8R0.28 CC(C)=CCCC(=O)O F16793 [1,0,0,0,0,1|2,0,0]=4 154 B8R0.28 NC(=O)CCCC(N)=O F14537 [1,0,0,0,0,1|2,0,0]=4 155 B10R0.96 N[C@@H](CCC(=O)O)CC(=O)O 51910 [0,0,0,0,0,2|1,0,0]=3