0 B9R1.35 CC1CC[C@@H](C(=O)O)N1 YH93916 [0,0,0,0,0,0|3,0,0]=3 1 B9R1.35 CC1NC(C(=O)O)CS1 RT15646 [0,0,0,0,0,0|4,0,0]=4 2 B9R1.35 N[C@H]1C=C[C@@H](C(=O)O)C1 RT4824 [0,0,0,0,0,0|2,0,1]=3 3 B9R1.35 N[C@H]1C=C[C@H](C(=O)O)C1 YH65621 [0,0,0,0,0,0|2,0,1]=3 4 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 YH45929 [0,0,0,0,0,0|1,0,0]=1 5 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 JZ0404 [0,0,0,0,0,0|0,0,0]=0 6 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 LQ3156 [0,0,0,0,0,0|1,0,0]=1 7 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 LT1116 [0,0,0,0,0,0|1,0,0]=1 8 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 LT1117 [0,0,0,0,0,0|0,0,0]=0 9 B9R1.35 O=C(O)[C@@H]1C[C@H](S)CN1 YH39572 [0,0,0,0,0,0|0,1,0]=1 10 B9R1.35 O=C(O)[C@H]1C[C@@H](F)CN1 LT1114 [0,0,0,0,0,0|1,0,0]=1 11 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 LQ2269 [0,0,0,0,0,0|0,0,0]=0 12 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 YH18351 [0,0,0,0,0,0|0,0,0]=0 13 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 HL2541 [0,0,0,0,0,0|0,0,0]=0 14 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 LL2236 [0,0,0,0,0,0|0,0,0]=0 15 B9R1.35 O=C1CCC(C(=O)O)C1 XJ0255 [0,0,0,0,0,0|1,0,2]=3 16 B9R1.35 O=C1CCC(C(=O)O)N1 JZ1425 [0,0,0,0,0,0|2,0,2]=4 17 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 JZ1638 [0,0,0,0,0,0|2,0,2]=4 18 B9R1.35 O=C1CC[C@H](C(=O)O)N1 JZ1444 [0,0,0,0,0,0|2,0,2]=4 19 B9R1.35 O=C1CC[C@H](C(=O)O)O1 YH05861 [0,0,0,0,0,0|2,0,2]=4 20 B9R1.35 O=C1CC[C@H](C(=O)O)O1 YH46331 [0,0,0,0,0,0|2,0,2]=4 21 B8R1.7 CC(=O)C1=NCCC1 RT14173 [1,0,0,0,0,0|1,0,2]=4 22 B8R1.7 CC(=O)C1CCCC1 RT17591 [1,0,0,0,0,0|2,0,0]=3 23 B8R1.7 NC(=O)C1CCCN1 RT6733 [1,0,0,0,0,0|1,0,0]=2 24 B8R1.7 NC(=O)[C@@H]1CCCN1 LT6095 [1,0,0,0,0,0|1,0,0]=2 25 B8R1.7 O=C(O)C1=COCC1 YH98627 [1,0,0,0,0,0|2,0,1]=4 26 B8R1.7 O=C(O)C1CC=CC1 LQ3326 [1,0,0,0,0,0|1,0,2]=4 27 B8R1.7 O=C(O)C1CCCO1 LT5095 [1,0,0,0,0,0|1,0,0]=2 28 B8R1.7 O=C(O)C1CCNC1 YH08955 [1,0,0,0,0,0|2,0,0]=3 29 B8R1.7 O=C(O)C1COCN1 YH53251 [1,0,0,0,0,0|1,0,0]=2 30 B8R1.7 O=C(O)C1NCCS1 LT6660 [1,0,0,0,0,0|1,0,0]=2 31 B8R1.7 O=C(O)[C@@H]1C=CCN1 LX2096 [1,0,0,0,0,0|0,0,2]=3 32 B8R1.7 O=C(O)[C@@H]1CCCN1 JZ0527 [1,0,0,0,0,0|0,0,0]=1 33 B8R1.7 O=C(O)[C@@H]1CCCO1 XJ6513 [1,0,0,0,0,0|1,0,0]=2 34 B8R1.7 O=C(O)[C@@H]1CCNC1 YH13838 [1,0,0,0,0,0|2,0,0]=3 35 B8R1.7 O=C(O)[C@@H]1CCOC1 YH12920 [1,0,0,0,0,0|2,0,0]=3 36 B8R1.7 O=C(O)[C@@H]1CSCN1 XJ5151 [1,0,0,0,0,0|1,0,0]=2 37 B8R1.7 O=C(O)[C@H]1CCCO1 XJ6512 [1,0,0,0,0,0|1,0,0]=2 38 B8R1.7 O=C(O)[C@H]1CCNC1 JZ0220 [1,0,0,0,0,0|2,0,0]=3 39 B8R1.7 O=C(O)[C@H]1CCNC1 LT4960 [1,0,0,0,0,0|2,0,0]=3 40 B8R1.7 O=C(O)[C@H]1CCOC1 YH39058 [1,0,0,0,0,0|2,0,0]=3 41 B8R1.7 O=[N+]([O-])C1CCCC1 LQ2246 [1,0,0,0,0,0|2,0,1]=4 42 B10R1.14 COC(=O)C1CCC(=O)C1 YH54630 [0,1,0,0,0,0|1,0,2]=4 43 B10R1.14 COC(=O)C1CCN(C)C1 XJ5154 [0,1,0,0,0,0|3,0,0]=4 44 B10R1.14 COC(=O)[C@@H]1C=C[C@H](N)C1 RT14633 [0,1,0,0,0,0|2,0,1]=4 45 B10R1.14 COC(=O)[C@@H]1C=C[C@H](N)C1 RT4827 [0,1,0,0,0,0|2,0,1]=4 46 B10R1.14 COC(=O)[C@@H]1C[C@@H](O)CN1 LX2943 [0,1,0,0,0,0|0,0,0]=1 47 B8R0.8 CCCCC(C)C(=O)Cl XJ5458 [0,0,1,0,0,0|3,0,0]=4 48 B8R0.8 CCCCC(C)C(C)=O LQ2154 [0,0,1,0,0,0|3,0,0]=4 49 B8R0.8 CCCC[C@H](N)C(=O)O RT3896 [0,0,1,0,0,0|3,0,0]=4 50 B8R0.8 NCCC[C@H](N)C(=O)O HL1078 [0,0,1,0,0,0|3,0,0]=4 51 B8R0.8 NCCC[C@H](N)C(=O)O JZ0525 [0,0,1,0,0,0|3,0,0]=4 52 B8R0.8 NCCC[C@H](N)C(=O)O YH10461 [0,0,1,0,0,0|3,0,0]=4 53 B8R0.8 [C@@H](N)(CCCN)C(=O)O JZ1434 [0,0,1,0,0,0|3,0,0]=4 54 B8R0.9 C=CC(N)CCC(=O)O RT1432 [0,0,1,0,0,0|2,0,1]=4 55 B8R0.9 C=CC(N)CCC(=O)O XJ5920 [0,0,1,0,0,0|2,0,1]=4 56 B8R0.9 C=C[C@H](N)CCC(=O)O RT4006 [0,0,1,0,0,0|2,0,1]=4 57 B8R0.9 CC(=O)OCC(O)CO LQ4515 [0,0,1,0,0,0|3,0,0]=4 58 B8R0.9 NCC(=O)CCC(=O)O LQ2887 [0,0,1,0,0,0|0,0,2]=3 59 B8R0.9 NCC(=O)CCC(=O)O YH23463 [0,0,1,0,0,0|0,0,2]=3 60 B8R0.9 NCC(=O)NCC(=O)O LT7835 [0,0,1,0,0,0|1,0,2]=4 61 B8R0.15 CCCC(CC)C(=O)O RT16691 [0,0,1,0,0,0|2,0,0]=3 62 B8R0.15 [NH3+]SC(CCO)C(=O)[O-] HL1532 [0,0,1,0,0,0|2,0,1]=4 63 B8R0.23 CC(=O)CC(O)C(=O)O LX2390 [0,0,1,0,0,0|1,0,2]=4 64 B8R0.23 CC(C)CC(O)C(=O)O XJ0828 [0,0,1,0,0,0|2,0,0]=3 65 B8R0.23 CC(C)C[C@H](N)C(=O)O JZ0522 [0,0,1,0,0,0|1,0,0]=2 66 B8R0.23 CC(C)C[C@H](N)C(N)=O LQ3425 [0,0,1,0,0,0|2,0,0]=3 67 B8R0.23 NC(=O)C[C@H](N)C(=O)O RT5722 [0,0,1,0,0,0|1,0,2]=4 68 B8R0.23 N[C@@H](CC(=O)O)C(=O)O JZ0472 [0,0,1,0,0,0|1,0,1]=3 69 B8R0.23 N[C@@H](CC(=O)O)C(=O)O XJ4847 [0,0,1,0,0,0|1,0,1]=3 70 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] JZ1649 [0,0,1,0,0,0|1,0,2]=4 71 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] RT5670 [0,0,1,0,0,0|1,0,2]=4 72 B8R0.23 N[C@@H](CC(O)O)C(=O)O RT5703 [0,0,1,0,0,0|1,0,0]=2 73 B8R0.23 N[C@@H](CS(=O)O)C(=O)O RT5812 [0,0,1,0,0,0|2,0,0]=3 74 B8R0.23 N[C@H](CC(=O)O)C(=O)O LT4741 [0,0,1,0,0,0|1,0,1]=3 75 B8R0.23 N[C@H](CC(=O)O)C(=O)O LT4742 [0,0,1,0,0,0|1,0,1]=3 76 B8R0.23 O=C(O)CC(Br)C(=O)O YH66195 [0,0,1,0,0,0|2,0,1]=4 77 B8R0.23 O=C(O)CC(O)C(=O)O LQ1204 [0,0,1,0,0,0|2,0,1]=4 78 B8R0.23 O=C(O)C[C@@H](O)C(=O)O JZ4025 [0,0,1,0,0,0|2,0,1]=4 79 B8R0.23 O=C(O)C[C@@H](O)C(=O)O LT6415 [0,0,1,0,0,0|2,0,1]=4 80 B8R0.23 O=C(O)C[C@H](O)C(=O)O JZ1578 [0,0,1,0,0,0|2,0,1]=4 81 B8R0.28 CC(=O)CCCC(=O)O LQ2357 [0,0,1,0,0,0|1,0,2]=4 82 B8R0.28 CC(C)CCCC(=O)O HL0282 [0,0,1,0,0,0|2,0,0]=3 83 B8R0.28 CC(C)C\C=C\C(=O)O RT1138 [0,0,1,0,0,0|2,0,1]=4 84 B8R0.28 CC(O)CCCC(=O)O RT0557 [0,0,1,0,0,0|1,0,0]=2 85 B8R0.28 CC(O)CNCC(C)O XJ0369 [0,0,1,0,0,0|1,0,1]=3 86 B8R0.28 CC(O)COCC(C)O XJ0370 [0,0,1,0,0,0|2,0,1]=4 87 B8R0.28 CN(C)CCCC(=O)O HL4424 [0,0,1,0,0,0|3,0,0]=4 88 B8R0.28 O=C(O)CNCC(=O)O HL1558 [0,0,1,0,0,0|1,0,1]=3 89 B8R0.28 O=C(O)CSCC(=O)O HL1472 [0,0,1,0,0,0|2,0,1]=4 90 B10R2.178 O=C1CCC2CCC1C2 HL2848 [0,0,0,1,0,0|3,0,0]=4 91 B8R1.23 C[C@H]1C[C@H](C(=O)O)C1 YH91894 [0,0,0,0,1,0|1,0,0]=2 92 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 YH65895 [0,0,0,0,1,0|1,0,0]=2 93 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 YH65914 [0,0,0,0,1,0|1,0,0]=2 94 B8R1.23 O=C1CC(C(=O)O)C1 XJ4733 [0,0,0,0,1,0|0,0,2]=3 95 B10R1.13 CC1CCC(C(=O)O)CC1 LT2843 [0,0,0,0,0,1|2,0,0]=3 96 B10R1.13 CN1CCC(C(=O)O)CC1 LT0358 [0,0,0,0,0,1|3,0,0]=4 97 B10R1.13 CN1CCC(C(=O)O)CC1 YH14081 [0,0,0,0,0,1|3,0,0]=4 98 B10R1.13 NC1CCC(C(=O)O)CC1 XJ2555 [0,0,0,0,0,1|2,0,0]=3 99 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 XJ2556 [0,0,0,0,0,1|2,0,0]=3 100 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 YH51578 [0,0,0,0,0,1|2,0,0]=3 101 B10R1.13 O=C(O)C1CCC(F)CC1 RT1228 [0,0,0,0,0,1|2,0,0]=3 102 B10R1.13 O=C(O)C1CCC(O)CC1 LT6124 [0,0,0,0,0,1|1,0,0]=2 103 B10R1.13 O=C(O)[C@H]1CC[C@H](O)CC1 YH57421 [0,0,0,0,0,1|1,0,0]=2 104 B10R1.13 O=C1CCC(C(=O)O)CC1 XJ1441 [0,0,0,0,0,1|1,0,2]=4 105 B10R1.13 O=C1CN[C@@H](C(=O)O)CN1 YH29413 [0,0,0,0,0,1|0,0,2]=3 106 B10R1.13 O=C1CN[C@H](C(=O)O)CN1 YH32817 [0,0,0,0,0,1|0,0,2]=3 107 B10R1.54 CC(=O)O[C@H]1C=C[C@@H](O)C1 XJ5897 [0,0,0,0,0,1|2,0,1]=4 108 B10R1.54 O=C(O)CC1CCC(=O)C1 YH50499 [0,0,0,0,0,1|1,0,2]=4 109 B10R1.113 C[C@@H]1CCN[C@@H](C(=O)O)C1 XJ6310 [0,0,0,0,0,1|1,0,0]=2 110 B10R1.113 O=C1CNCC(C(=O)O)N1 YH29649 [0,0,0,0,0,1|1,0,2]=4 111 B10R1.113 O=C1CNC[C@@H](C(=O)O)N1 YH29411 [0,0,0,0,0,1|1,0,2]=4 112 B7R0.3 C=CCC[C@H](O)CCl YH66482 [1,0,1,0,0,0|2,0,0]=4 113 B7R0.4 CC(C)CCCC=O RT0513 [1,0,1,0,0,0|2,0,0]=4 114 B7R0.4 CCCCCC(N)=O HL0268 [1,0,1,0,0,0|2,0,0]=4 115 B7R0.4 CCCNCC(C)O RT1462 [1,0,1,0,0,0|1,0,1]=4 116 B7R0.4 CCC\C=C\C(=O)O JZ4447 [1,0,1,0,0,0|1,0,1]=4 117 B7R0.4 CNCCCC(=O)O RT0333 [1,0,1,0,0,0|2,0,0]=4 118 B7R0.4 CS(=O)CCCCN RT4961 [1,0,1,0,0,0|2,0,0]=4 119 B7R0.4 C[S@@](=O)CCCCN RT4965 [1,0,1,0,0,0|2,0,0]=4 120 B7R0.4 O=C(Cl)CCCCBr HL2752 [1,0,1,0,0,0|2,0,0]=4 121 B7R0.4 O=C(Cl)CCCCCl LT3549 [1,0,1,0,0,0|2,0,0]=4 122 B7R0.4 O=C(O)CCCCBr JZ0370 [1,0,1,0,0,0|1,0,0]=3 123 B7R0.4 O=C(O)CNCCO RT16423 [1,0,1,0,0,0|0,0,0]=2 124 B7R0.4 O=C([O-])CCCCBr LT3131 [1,0,1,0,0,0|1,0,1]=4 125 B7R0.4 O=C([O-])CCCCO YH65793 [1,0,1,0,0,0|1,0,1]=4 126 B7R0.5 C#CC[C@H](N)C(=O)O JZ5534 [1,0,1,0,0,0|0,0,2]=4 127 B7R0.5 C=CCC(C)C(=O)O JZ4684 [1,0,1,0,0,0|1,0,1]=4 128 B7R0.5 C=CC[C@H](N)C(=O)O LT7555 [1,0,1,0,0,0|0,0,2]=4 129 B7R0.5 CCCC(C)C(=O)Cl LQ2858 [1,0,1,0,0,0|2,0,0]=4 130 B7R0.5 CCCC(C)C(=O)O LL0280 [1,0,1,0,0,0|1,0,0]=3 131 B7R0.5 CCC[C@H](C)C(=O)O RT0270 [1,0,1,0,0,0|1,0,0]=3 132 B7R0.5 CCC[C@H](N)C(=O)O LT7574 [1,0,1,0,0,0|0,0,0]=2 133 B7R0.5 CC\C=C(/C)C(=O)O LT5109 [1,0,1,0,0,0|1,0,1]=4 134 B7R0.5 CNCC(N)C(=O)O RT5659 [1,0,1,0,0,0|1,0,0]=3 135 B7R0.5 COCC(Cl)C(=O)O YH49766 [1,0,1,0,0,0|2,0,0]=4 136 B7R0.5 COCC(N)C(=O)O YH43849 [1,0,1,0,0,0|1,0,0]=3 137 B7R0.5 COC[C@@H](N)C(=O)O HL4811 [1,0,1,0,0,0|1,0,0]=3 138 B7R0.5 COC[C@H](N)C(=O)O XJ5093 [1,0,1,0,0,0|1,0,0]=3 139 B7R0.5 CSCC(C)C(=O)O RT5786 [1,0,1,0,0,0|2,0,0]=4 140 B7R0.5 CSC[C@H](N)C(=O)O JZ4436 [1,0,1,0,0,0|1,0,0]=3 141 B7R0.5 NC(CCO)C(=O)O XJ0825 [1,0,1,0,0,0|0,0,0]=2 142 B7R0.5 NC(CNO)C(=O)O RT5051 [1,0,1,0,0,0|1,0,0]=3 143 B7R0.5 NCC[C@@H](N)C(=O)O JZ5728 [1,0,1,0,0,0|1,0,0]=3 144 B7R0.5 NCC[C@H](N)C(=O)O LQ1967 [1,0,1,0,0,0|1,0,0]=3 145 B7R0.5 NCC[C@H](O)C(=O)O LT4053 [1,0,1,0,0,0|2,0,0]=4 146 B7R0.5 N[C@@H](CCO)C(=O)O JZ1619 [1,0,1,0,0,0|0,0,0]=2 147 B7R0.5 N[C@H](CCO)C(=O)O JZ2820 [1,0,1,0,0,0|0,0,0]=2 148 B7R0.6 CC(=O)CCC(=O)O RT1110 [1,0,1,0,0,0|0,0,2]=4 149 B7R0.6 CC(=O)CCC(C)C LL0404 [1,0,1,0,0,0|2,0,0]=4 150 B7R0.6 CC(C)CCC(=O)O XJ1215 [1,0,1,0,0,0|1,0,0]=3 151 B7R0.6 CC(O)CCC(C)O JZ2163 [1,0,1,0,0,0|1,0,1]=4 152 B7R0.6 C[S+](C)CCC(=O)O RT0388 [1,0,1,0,0,0|2,0,0]=4 153 B7R0.6 NC(=O)CCC(=O)O JZ4062 [1,0,1,0,0,0|0,0,2]=4 154 B7R0.6 O=C(O)CCC(=O)O LL0407 [1,0,1,0,0,0|1,0,1]=4 155 B7R0.6 O=C(O)CCC(=O)O XJ4835 [1,0,1,0,0,0|1,0,1]=4 156 B7R0.15 CCC(CO)C(=O)O RT1245 [1,0,1,0,0,0|1,0,0]=3 157 B7R0.15 CN[C@@H](CN)C(=O)O RT4912 [1,0,1,0,0,0|1,0,0]=3 158 B7R0.2 CC(C)C[C@@H](N)CO LT4736 [1,0,1,0,0,0|1,0,1]=4 159 B7R0.2 [C@@H](N)(CO)CC(C)C JZ1582 [1,0,1,0,0,0|1,0,1]=4 160 B7R1.1 N#C[C@@H]1CCCN1 XJ6095 [2,0,0,0,0,0|1,0,1]=4 161 B7R1.1 NCC1CCCN1 YH08114 [2,0,0,0,0,0|1,0,1]=4 162 B7R1.1 O=CC1CCCC1 XJ1419 [2,0,0,0,0,0|1,0,0]=3 163 B7R1.1 O=CC1CCCO1 LX2512 [2,0,0,0,0,0|1,0,0]=3 164 B7R1.1 OCC1CCCN1 RT14572 [2,0,0,0,0,0|0,0,1]=3 165 B7R1.1 OCC1CCCO1 YH98620 [2,0,0,0,0,0|1,0,1]=4 166 B7R1.1 OC[C@@H]1CCCN1 LT7573 [2,0,0,0,0,0|0,0,1]=3 167 B7R1.1 OC[C@@H]1CCCN1 LT7642 [2,0,0,0,0,0|0,0,1]=3 168 B7R1.2 N[C@@H]1CC[C@@H](O)C1 YH65478 [2,0,0,0,0,0|2,0,0]=4 169 B7R1.2 N[C@H]1CC[C@@H](O)C1 YH24807 [2,0,0,0,0,0|2,0,0]=4 170 B7R1.2 N[C@H]1CC[C@H](O)C1 YH65948 [2,0,0,0,0,0|2,0,0]=4 171 B7R1.2 O=C1CC(O)CN1 RT4517 [2,0,0,0,0,0|0,0,1]=3 172 B7R1.2 O=C1C[C@@H](O)CN1 RT3914 [2,0,0,0,0,0|0,0,1]=3 173 B7R1.2 O=C1C[C@H](O)CN1 M0400303 [2,0,0,0,0,0|0,0,1]=3 174 B9R0.7 CC(CCC(=O)O)C(=O)O LQ1206 [0,1,1,0,0,0|1,0,1]=4 175 B9R0.47 N[C@@H](CCCCO)C(=O)O RT5052 [0,1,1,0,0,0|2,0,0]=4 176 B9R0.47 N[C@@H](CSCCO)C(=O)O RT5641 [0,1,1,0,0,0|2,0,0]=4 177 B9R0.15 CCCC(CCC)C(=O)O HL1293 [0,1,1,0,0,0|2,0,0]=4 178 B9R0.33 CCCC(C(=O)O)C(C)C RT0043 [0,1,1,0,0,0|2,0,0]=4 179 B9R0.39 CCC(CC(=O)O)C(=O)O JZ4023 [0,1,1,0,0,0|1,0,1]=4 180 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O M0403087 [0,1,1,0,0,0|0,0,1]=3 181 B9R0.11 C[C@@](N)(CC(=O)O)C(=O)O RT5324 [0,1,1,0,0,0|1,0,1]=4 182 B9R0.11 C[C@](N)(CC(=O)O)C(=O)O RT5323 [0,1,1,0,0,0|1,0,1]=4 183 B9R0.57 CC(C)(C)C[C@@H](N)C(=O)O YH92132 [0,1,1,0,0,0|1,0,0]=3 184 B9R0.57 [2H]C([2H])([2H])C[C@H](N)C(=O)O RT5416 [0,1,1,0,0,0|2,0,0]=4 185 B9R0.79 CC(C)[C@@H](O)[C@H](N)C(=O)O RT5540 [0,1,1,0,0,0|1,0,0]=3 186 B9R0.79 CC(C)[C@H](O)[C@@H](N)C(=O)O RT5543 [0,1,1,0,0,0|1,0,0]=3 187 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O RT0431 [0,1,1,0,0,0|0,0,0]=2 188 B9R0.79 C[C@@H](O)[C@H](C)[C@H](N)C(=O)O YH46609 [0,1,1,0,0,0|0,0,0]=2 189 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O YH06891 [0,1,1,0,0,0|0,0,0]=2 190 B9R0.53 CC(C)C[C@H](N)CC(=O)O YH47842 [0,1,1,0,0,0|2,0,0]=4 191 B9R0.56 O=C(O)CNCP(=O)(O)O LQ4976 [0,1,1,0,0,0|2,0,0]=4 192 B9R1.11 COC(=O)C1=CCCC1 RT12020 [1,1,0,0,0,0|1,0,1]=4 193 B9R1.11 COC(=O)C1CCCC1 LQ2705 [1,1,0,0,0,0|1,0,0]=3 194 B9R1.11 COC(=O)C1CCCO1 YH57736 [1,1,0,0,0,0|1,0,0]=3 195 B9R1.11 COC(=O)C1CCNC1 LL1732 [1,1,0,0,0,0|2,0,0]=4 196 B9R1.11 COC(=O)C1CCNC1 YH65491 [1,1,0,0,0,0|2,0,0]=4 197 B9R1.11 COC(=O)[C@@H]1CCNC1 YH91600 [1,1,0,0,0,0|2,0,0]=4 198 B9R1.11 NOC(=O)C1CCOC1 YH29839 [1,1,0,0,0,0|2,0,0]=4 199 B9R1.11 O=C(CCl)C1CCCC1 LX2685 [1,1,0,0,0,0|2,0,0]=4 200 B9R1.11 [C@@H]1(C(=O)OC)CCCN1 RT5470 [1,1,0,0,0,0|0,0,0]=2 201 B9R1.41 C[C@H]1CCN[C@@H]1C(=O)O LX2597 [1,1,0,0,0,0|0,0,0]=2 202 B9R1.41 NN1CCC[C@@H]1C(=O)O RT5473 [1,1,0,0,0,0|0,0,0]=2 203 B9R1.41 N[C@@H]1CCC[C@@H]1C(=O)O YH58047 [1,1,0,0,0,0|1,0,0]=3 204 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O HL3616 [1,1,0,0,0,0|1,0,0]=3 205 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O XJ4455 [1,1,0,0,0,0|1,0,0]=3 206 B9R1.41 O=C(O)[C@@H]1NCC[C@H]1O RT15056 [1,1,0,0,0,0|0,0,0]=2 207 B9R1.163 CC1(C(=O)O)CCNC1 YH92672 [1,1,0,0,0,0|2,0,0]=4 208 B9R1.163 O=C(O)C1(O)CCCC1 JZ5118 [1,1,0,0,0,0|1,0,0]=3 209 B11R1.3 CCC1CCC(C(=O)O)CC1 LT3474 [0,1,0,0,0,1|2,0,0]=4 210 B11R1.3 NCC1CCC(C(=O)O)CC1 RT4025 [0,1,0,0,0,1|2,0,0]=4 211 B11R1.3 NC[C@H]1CC[C@H](C(=O)O)CC1 LT5728 [0,1,0,0,0,1|2,0,0]=4 212 B11R1.727 O=C(O)C1CCC(F)(F)CC1 JZ0256 [0,1,0,0,0,1|2,0,0]=4 213 B11R1.23 COC(=O)[C@H]1COC[C@H](O)C1 RT18562 [0,1,0,0,0,1|1,0,0]=3 214 B11R1.865 OC[C@@H](O)[C@H]1NC[C@@H](O)[C@H]1O RT16031 [0,2,0,0,0,0|0,0,2]=4 215 B11R1.50 CC[C@@H]1C[C@@H](C(=O)O)N(C)C1 RT18717 [0,2,0,0,0,0|1,0,0]=3 216 B11R1.49 O=NN1C[C@H](O)C[C@H]1C(=O)O RT15109 [0,2,0,0,0,0|0,0,0]=2 217 B11R1.489 C[N+]1(C)C[C@H](O)C[C@H]1C(=O)[O-] HL1936 [0,2,0,0,0,0|0,0,2]=4 218 B9R1.6 CC(=O)C1CCCCN1 YH98487 [0,0,1,1,0,0|2,0,0]=4 219 B9R1.6 NC(=O)C1CNCCN1 YH88949 [0,0,1,1,0,0|2,0,0]=4 220 B9R1.6 O=C(O)C1CCCCN1 LT0384 [0,0,1,1,0,0|1,0,0]=3 221 B9R1.6 O=C(O)C1CCCNC1 LT2969 [0,0,1,1,0,0|2,0,0]=4 222 B9R1.6 O=C(O)C1CNCCN1 HL2333 [0,0,1,1,0,0|1,0,0]=3 223 B9R1.6 O=C(O)C1CNCCN1 YH52942 [0,0,1,1,0,0|1,0,0]=3 224 B9R1.6 O=C(O)C1CNCCO1 YH52809 [0,0,1,1,0,0|2,0,0]=4 225 B9R1.6 O=C(O)C1COCCN1 HL4648 [0,0,1,1,0,0|0,0,0]=2 226 B9R1.6 O=C(O)[C@@H]1CCCNC1 YH49486 [0,0,1,1,0,0|2,0,0]=4 227 B9R1.6 O=C(O)[C@@H]1CNCCN1 HL3574 [0,0,1,1,0,0|1,0,0]=3 228 B9R1.6 O=C(O)[C@@H]1CNCCN1 YH37461 [0,0,1,1,0,0|1,0,0]=3 229 B9R1.6 O=C(O)[C@@H]1COCCN1 LX3021 [0,0,1,1,0,0|0,0,0]=2 230 B9R1.6 O=C(O)[C@H]1CCCCN1 JZ0473 [0,0,1,1,0,0|1,0,0]=3 231 B9R1.6 O=C(O)[C@H]1CCCCN1 LX2188 [0,0,1,1,0,0|1,0,0]=3 232 B9R1.6 O=C(O)[C@H]1CCCNC1 YH08791 [0,0,1,1,0,0|2,0,0]=4 233 B9R1.6 O=C(O)[C@H]1CCCNC1 YH89771 [0,0,1,1,0,0|2,0,0]=4 234 B9R1.6 O=C(O)[C@H]1CNCCN1 LQ4703 [0,0,1,1,0,0|1,0,0]=3 235 B9R1.86 O=C(O)CC1CC1CS RT19795 [0,0,1,1,0,0|2,0,0]=4 236 B9R1.85 O=C(O)COCC1CC1 RT17500 [0,0,1,1,0,0|2,0,0]=4 237 B11R2.845 O=C(O)C1CC2CCC1C2 JZ4187 [0,0,0,1,0,1|2,0,0]=4 238 B11R2.845 [C@@H]12CC[C@H](C1)[C@@H](C(=O)O)N2 YH92079 [0,0,0,1,0,1|2,0,0]=4 239 B7R0.16 CC(Br)C(Br)C(=O)O JZ3861 [0,0,1,0,1,0|2,0,0]=4 240 B7R0.16 CC(C)C(Br)C(=O)O LL0997 [0,0,1,0,1,0|2,0,0]=4 241 B7R0.16 CC(C)C(N)C(=O)O JZ1429 [0,0,1,0,1,0|1,0,0]=3 242 B7R0.16 CC(C)C(O)C(=O)O RT0379 [0,0,1,0,1,0|2,0,0]=4 243 B7R0.16 CC(C)[C@@H](N)C(=O)O JZ0470 [0,0,1,0,1,0|1,0,0]=3 244 B7R0.16 CC(C)[C@H](N)C(=O)O JZ0531 [0,0,1,0,1,0|1,0,0]=3 245 B7R0.16 CC(C)[C@H](N)C(=O)O LQ3992 [0,0,1,0,1,0|1,0,0]=3 246 B7R0.16 CC(O)C(C)C(=O)O RT0216 [0,0,1,0,1,0|1,0,0]=3 247 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O JZ1355 [0,0,1,0,1,0|0,0,0]=2 248 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O JZ0528 [0,0,1,0,1,0|0,0,0]=2 249 B7R0.16 C[C@H](O)[C@H](N)C(=O)O LQ4658 [0,0,1,0,1,0|0,0,0]=2 250 B7R0.16 [C@@H](N)(C(N)=O)C(C)C XJ2373 [0,0,1,0,1,0|2,0,0]=4 251 B7R1.18 O=C(Cl)C1CCC1 HL2843 [1,0,0,0,1,0|1,0,0]=3 252 B7R1.18 O=C(O)C1CCC1 LT4667 [1,0,0,0,1,0|0,0,0]=2 253 B7R1.18 O=C(O)C1CCO1 YH90563 [1,0,0,0,1,0|1,0,0]=3 254 B7R1.18 O=C(O)C1CNC1 RT5032 [1,0,0,0,1,0|1,0,0]=3 255 B7R1.18 O=C(O)C1CNC1 YH21684 [1,0,0,0,1,0|1,0,0]=3 256 B7R1.18 O=C(O)[C@@H]1CCN1 RT5004 [1,0,0,0,1,0|0,0,0]=2 257 B9R1.13 O=C(Cl)CC1CCCC1 HL0661 [1,0,0,0,0,1|2,0,0]=4 258 B9R1.13 O=C(Cl)OC1CCCC1 XJ5552 [1,0,0,0,0,1|2,0,0]=4 259 B9R1.13 O=C(O)CC1CCCC1 HL0662 [1,0,0,0,0,1|1,0,0]=3 260 B9R1.13 O=C(O)CC1CCCN1 RT14441 [1,0,0,0,0,1|0,0,0]=2 261 B9R1.13 O=C(O)CC1CCSS1 YH57107 [1,0,0,0,0,1|2,0,0]=4 262 B9R1.13 O=C(O)C[C@@H]1CCCN1 LQ5306 [1,0,0,0,0,1|0,0,0]=2 263 B9R1.13 O=C(O)C[C@@H]1CCNC1 YH28994 [1,0,0,0,0,1|2,0,0]=4 264 B9R1.13 O=C(O)C[C@H]1CCNC1 LX2326 [1,0,0,0,0,1|2,0,0]=4 265 B9R1.13 O=C([O-])CC1CCCC1 HL0733 [1,0,0,0,0,1|1,0,1]=4