0 B9R0.23 CC(C)CC(=O)C(=O)O[Na] HL2750 [0,0,0,0,0,0|1,0,2]=3 1 B9R0.23 CCC(=O)C(C)CN(C)C YH66423 [0,0,0,0,0,0|3,0,0]=3 2 B9R0.23 COC(=O)C(O)CC(=O)O RT1114 [0,0,0,0,0,0|2,0,1]=3 3 B9R0.23 COC(=O)[C@@H](N)CC(=O)O JZ0952 [0,0,0,0,0,0|3,0,1]=4 4 B9R0.23 COC(=O)[C@@H](N)CC(C)C JZ0423 [0,0,0,0,0,0|1,0,0]=1 5 B9R0.23 COC(=O)[C@@H](N)CC(N)=O YH07940 [0,0,0,0,0,0|3,0,1]=4 6 B9R0.23 COC(=O)[C@@H](O)CC(=O)O RT0148 [0,0,0,0,0,0|2,0,1]=3 7 B9R0.23 COC(=O)[C@H](N)CC(N)=O YH66254 [0,0,0,0,0,0|3,0,1]=4 8 B9R0.23 COC(=O)[C@H](O)CC(=O)O RT0548 [0,0,0,0,0,0|2,0,1]=3 9 B8R0.3 CCCC(Br)C(=O)OC JZ5299 [1,0,0,0,0,0|1,0,0]=2 10 B8R0.3 CCCC(O)C(C)CC HL2017 [1,0,0,0,0,0|2,0,1]=4 11 B8R0.3 CCC[C@H](N)C(=O)OC YH07449 [1,0,0,0,0,0|1,0,0]=2 12 B8R0.3 COC(=O)C(Br)CCBr LL1241 [1,0,0,0,0,0|2,0,0]=3 13 B8R0.3 COC(=O)[C@H](N)CCCl YH46879 [1,0,0,0,0,0|2,0,0]=3 14 B8R0.9 C=CC(=O)OCC(C)C HL1320 [1,0,0,0,0,0|2,0,1]=4 15 B8R0.9 CCC(=O)OCC(C)C XJ0923 [1,0,0,0,0,0|2,0,0]=3 16 B8R0.9 COC(=O)CCC(=O)O LQ2566 [1,0,0,0,0,0|2,0,1]=4 17 B8R0.9 COC(=O)CNC(C)=O RT4975 [1,0,0,0,0,0|2,0,1]=4 18 B8R0.23 C=C(CC(C)C)C(C)=O RT0525 [1,0,0,0,0,0|1,0,1]=3 19 B8R0.23 C=C(CN(C)C)C(=O)O RT17687 [1,0,0,0,0,0|2,0,1]=4 20 B8R0.23 CC(=O)CC(O)C(=O)O LX2390 [1,0,0,0,0,0|1,0,1]=3 21 B8R0.23 CC(C)CC(=O)C(=O)[O-] XJ6659 [1,0,0,0,0,0|0,0,3]=4 22 B8R0.23 CC(C)CC(=O)C(=O)[O-] YH04847 [1,0,0,0,0,0|0,0,3]=4 23 B8R0.23 CC(C)CC(O)C(=O)O XJ0828 [1,0,0,0,0,0|0,0,0]=1 24 B8R0.23 CC(C)C[C@H](N)C(=O)O JZ0522 [1,0,0,0,0,0|1,0,0]=2 25 B8R0.23 CC(C)C[C@H](N)C(N)=O LQ3425 [1,0,0,0,0,0|2,0,0]=3 26 B8R0.23 N[C@@H](CC(O)O)C(=O)O RT5703 [1,0,0,0,0,0|3,0,0]=4 27 B8R0.23 O=C(O)CC(O)C(=O)O LQ1204 [1,0,0,0,0,0|2,0,1]=4 28 B8R0.23 O=C(O)C[C@@H](O)C(=O)O JZ4025 [1,0,0,0,0,0|2,0,1]=4 29 B8R0.23 O=C(O)C[C@@H](O)C(=O)O LT6415 [1,0,0,0,0,0|2,0,1]=4 30 B8R0.23 O=C(O)C[C@H](O)C(=O)O JZ1578 [1,0,0,0,0,0|2,0,1]=4 31 B10R0.32 CCOC(=O)C(O)CC(C)C YH22141 [0,1,0,0,0,0|0,0,0]=1 32 B10R0.32 CCOC(=O)[C@@H](N)CC(C)C JZ0549 [0,1,0,0,0,0|1,0,0]=2 33 B10R0.32 CCOC(=O)[C@@H](O)CC(C)C RT6793 [0,1,0,0,0,0|0,0,0]=1 34 B10R0.32 CCOC(=O)[C@H](O)CC(C)C RT6792 [0,1,0,0,0,0|0,0,0]=1 35 B10R0.46 COC(=O)CC(N)C(=O)OC JZ1394 [0,1,0,0,0,0|2,0,1]=4 36 B10R0.46 COC(=O)C[C@@H](Br)C(=O)OC RT0661 [0,1,0,0,0,0|2,0,1]=4 37 B10R1.14 COC(=O)C1CCC(=O)C1 YH54630 [0,0,0,1,0,0|2,0,1]=4 38 B10R1.14 COC(=O)C1CCN(C)C1 XJ5154 [0,0,0,1,0,0|2,0,0]=3 39 B10R1.14 COC(=O)[C@@H]1C=C[C@H](N)C1 RT14633 [0,0,0,1,0,0|2,0,1]=4 40 B10R1.14 COC(=O)[C@@H]1C=C[C@H](N)C1 RT4827 [0,0,0,1,0,0|2,0,1]=4 41 B10R1.14 COC(=O)[C@@H]1C[C@@H](O)CN1 LX2943 [0,0,0,1,0,0|2,0,0]=3 42 B8R0.2 COC(=O)C(=O)C(C)Br RT18729 [0,0,0,0,1,0|1,0,2]=4 43 B8R0.2 COC(=O)[C@@H](N)C(C)C LT7524 [0,0,0,0,1,0|1,0,0]=2 44 B8R0.2 COC(=O)[C@@H](N)[C@@H](C)O HL2513 [0,0,0,0,1,0|2,0,0]=3 45 B8R0.2 COC(=O)[C@H](N)[C@H](C)O LT7528 [0,0,0,0,1,0|2,0,0]=3 46 B10R0.44 COC(=O)CC(=O)CC(C)C YH66121 [0,0,0,0,0,1|0,0,2]=3 47 B10R0.57 CCC(=O)C(C)CC=C(C)C LQ2230 [0,0,0,0,0,1|2,0,1]=4 48 B7R0.3 CCCCC(=O)CC XJ0362 [2,0,0,0,0,0|1,0,0]=3 49 B7R0.3 CCCCC(=O)NC HL3084 [2,0,0,0,0,0|1,0,0]=3 50 B7R0.3 CCCCC(=O)NN LQ4942 [2,0,0,0,0,0|2,0,0]=4 51 B7R0.3 CCOCC(=O)OC RT17745 [2,0,0,0,0,0|1,0,0]=3 52 B7R0.3 COC(=O)CCC=O YH33690 [2,0,0,0,0,0|1,0,1]=4 53 B7R0.3 COC(=O)CCCCl LT5164 [2,0,0,0,0,0|1,0,0]=3 54 B7R0.3 COC(=O)CCCO RT0271 [2,0,0,0,0,0|1,0,0]=3 55 B7R0.3 COC(=O)CCSC LQ3661 [2,0,0,0,0,0|1,0,0]=3 56 B7R0.3 COCCC(=O)OC LQ2522 [2,0,0,0,0,0|1,0,0]=3 57 B7R0.5 CCCC(=O)C(C)=O LQ2544 [2,0,0,0,0,0|0,0,2]=4 58 B7R0.5 CCCC(C)C(=O)Cl LQ2858 [2,0,0,0,0,0|2,0,0]=4 59 B7R0.5 CCCC(C)C(=O)O LL0280 [2,0,0,0,0,0|1,0,0]=3 60 B7R0.5 CCCC(O)C(C)C LQ1202 [2,0,0,0,0,0|1,0,1]=4 61 B7R0.5 CCC[C@H](C)C(=O)O RT0270 [2,0,0,0,0,0|1,0,0]=3 62 B7R0.5 CCC[C@H](N)C(=O)O LT7574 [2,0,0,0,0,0|1,0,0]=3 63 B7R0.5 CNCC(N)C(=O)O RT5659 [2,0,0,0,0,0|2,0,0]=4 64 B7R0.5 COCC(Cl)C(=O)O YH49766 [2,0,0,0,0,0|2,0,0]=4 65 B7R0.5 COCC(N)C(=O)O YH43849 [2,0,0,0,0,0|2,0,0]=4 66 B7R0.5 COC[C@@H](N)C(=O)O HL4811 [2,0,0,0,0,0|2,0,0]=4 67 B7R0.5 COC[C@H](N)C(=O)O XJ5093 [2,0,0,0,0,0|2,0,0]=4 68 B7R0.5 CSCC(C)C(=O)O RT5786 [2,0,0,0,0,0|2,0,0]=4 69 B7R0.5 CSC[C@H](N)C(=O)O JZ4436 [2,0,0,0,0,0|2,0,0]=4 70 B7R0.5 NC(CCO)C(=O)O XJ0825 [2,0,0,0,0,0|2,0,0]=4 71 B7R0.5 NCC[C@@H](N)C(=O)O JZ5728 [2,0,0,0,0,0|2,0,0]=4 72 B7R0.5 NCC[C@H](N)C(=O)O LQ1967 [2,0,0,0,0,0|2,0,0]=4 73 B7R0.5 NCC[C@H](O)C(=O)O LT4053 [2,0,0,0,0,0|1,0,0]=3 74 B7R0.5 N[C@@H](CCO)C(=O)O JZ1619 [2,0,0,0,0,0|2,0,0]=4 75 B7R0.5 N[C@H](CCO)C(=O)O JZ2820 [2,0,0,0,0,0|2,0,0]=4 76 B7R0.7 COCC(O)COC XJ1152 [2,0,0,0,0,0|1,0,1]=4 77 B7R0.7 C\C=C\C(O)CCC JZ2612 [2,0,0,0,0,0|1,0,0]=3 78 B7R0.10 CCC(=O)C(=O)OC RT0515 [2,0,0,0,0,0|0,0,2]=4 79 B7R0.10 CCC(C)C(=O)OC XJ1392 [2,0,0,0,0,0|1,0,0]=3 80 B7R0.10 CCC(N)C(=O)OC RT5378 [2,0,0,0,0,0|1,0,0]=3 81 B7R0.10 CCC(N)C(=O)OC RT5379 [2,0,0,0,0,0|1,0,0]=3 82 B7R0.10 CC[C@@H](N)C(=O)OC YH90152 [2,0,0,0,0,0|1,0,0]=3 83 B7R0.10 COC(=O)C(Br)CBr JZ4729 [2,0,0,0,0,0|2,0,0]=4 84 B7R0.10 COC(=O)C(C)OC LQ4052 [2,0,0,0,0,0|2,0,0]=4 85 B7R0.10 COC(=O)C(Cl)CO LL1708 [2,0,0,0,0,0|2,0,0]=4 86 B7R0.10 COC(=O)C(N)CCl RT5025 [2,0,0,0,0,0|2,0,0]=4 87 B7R0.10 COC(=O)[C@@H](C)CO LT7462 [2,0,0,0,0,0|2,0,0]=4 88 B7R0.10 COC(=O)[C@@H](N)CS JZ0418 [2,0,0,0,0,0|2,0,0]=4 89 B7R0.10 COC(=O)[C@H](N)CO RT5050 [2,0,0,0,0,0|2,0,0]=4 90 B7R0.2 CC(C)C[C@@H](N)CO LT4736 [2,0,0,0,0,0|1,0,1]=4 91 B7R0.2 CCC(C)CC(C)C XJ0315 [2,0,0,0,0,0|1,0,1]=4 92 B7R0.2 CN(C)CC(O)CO JZ0329 [2,0,0,0,0,0|1,0,1]=4 93 B7R0.2 [C@@H](N)(CO)CC(C)C JZ1582 [2,0,0,0,0,0|1,0,1]=4 94 B7R0.4 CCCCCC(C)C HL0115 [2,0,0,0,0,0|1,0,1]=4 95 B7R0.6 CC(=O)CCC(=O)O RT1110 [2,0,0,0,0,0|1,0,1]=4 96 B7R0.6 CC(=O)CCC(C)=O LL0405 [2,0,0,0,0,0|1,0,1]=4 97 B7R0.6 CC(=O)CCC(C)C LL0404 [2,0,0,0,0,0|0,0,0]=2 98 B7R0.6 CC(=O)\C=C\C(C)C LQ2825 [2,0,0,0,0,0|0,0,2]=4 99 B7R0.6 CC(C)CCC(=O)O XJ1215 [2,0,0,0,0,0|0,0,0]=2 100 B7R0.6 CC(C)CCC(C)C HL0113 [2,0,0,0,0,0|1,0,1]=4 101 B7R0.6 CC(C)CCC(C)N RT0214 [2,0,0,0,0,0|1,0,1]=4 102 B7R0.6 CC(C)CCC(C)O HL0260 [2,0,0,0,0,0|0,0,2]=4 103 B7R0.6 CC(C)CNC(N)=O RT15753 [2,0,0,0,0,0|2,0,0]=4 104 B7R0.6 CC(C)COC(=O)Cl XJ0965 [2,0,0,0,0,0|2,0,0]=4 105 B7R0.6 C[S+](C)CCC(=O)O RT0388 [2,0,0,0,0,0|1,0,0]=3 106 B7R0.6 C[S+](C)CCC(=O)[O-] LQ3247 [2,0,0,0,0,0|1,0,1]=4 107 B9R0.8 COC(=O)C(Br)CCCBr YH04323 [1,1,0,0,0,0|1,0,0]=3 108 B9R0.8 COC(=O)[C@H](N)CCCN JZ0421 [1,1,0,0,0,0|1,0,0]=3 109 B9R0.27 CCC(=O)C(F)C(=O)OC LT5780 [1,1,0,0,0,0|1,0,1]=4 110 B9R0.27 CC[C@H](C)[C@H](N)C(=O)OC JZ0425 [1,1,0,0,0,0|1,0,0]=3 111 B9R0.35 CCOC(=O)C(Cl)OCC LQ4835 [1,1,0,0,0,0|2,0,0]=4 112 B9R0.35 CCOC(=O)C(O)OCC RT1141 [1,1,0,0,0,0|1,0,0]=3 113 B9R0.53 CC(C)CC(O)CC(C)C RT1220 [1,1,0,0,0,0|1,0,1]=4 114 B9R0.7 C=C(C)C(=O)OCC(C)C LL0289 [1,1,0,0,0,0|2,0,0]=4 115 B9R0.7 CC(C)COC(=O)C(C)C LL0288 [1,1,0,0,0,0|2,0,0]=4 116 B9R0.7 [C@H](C)(O)C(=O)OCC(C)C HL4157 [1,1,0,0,0,0|2,0,0]=4 117 B9R0.24 COC(=O)CCC(=O)OC HL1321 [1,1,0,0,0,0|1,0,1]=4 118 B9R0.24 COC(=O)CCN(C)N=O RT17955 [1,1,0,0,0,0|2,0,0]=4 119 B9R0.42 CCC(=O)OC(Cl)C(C)C RT18795 [1,1,0,0,0,0|2,0,0]=4 120 B9R0.48 CCCC(=O)OCC(C)C XJ0914 [1,1,0,0,0,0|2,0,0]=4 121 B9R0.48 CCOC(=O)CCN(C)C LQ4191 [1,1,0,0,0,0|1,0,0]=3 122 B9R0.48 C\C=C\C(=O)OCC(C)C HL0066 [1,1,0,0,0,0|2,0,0]=4 123 B9R0.57 CC(C)(C)C[C@@H](N)C(=O)O YH92132 [1,1,0,0,0,0|1,0,0]=3 124 B9R0.79 CC(C)[C@@H](O)[C@H](N)C(=O)O RT5540 [1,1,0,0,0,0|1,0,0]=3 125 B9R0.79 CC(C)[C@H](O)[C@@H](N)C(=O)O RT5543 [1,1,0,0,0,0|1,0,0]=3 126 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O RT0431 [1,1,0,0,0,0|2,0,0]=4 127 B9R0.79 C[C@@H](O)[C@H](C)[C@H](N)C(=O)O YH46609 [1,1,0,0,0,0|2,0,0]=4 128 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O YH06891 [1,1,0,0,0,0|2,0,0]=4 129 B11R0.66 COC(=O)C(N)C(O)C(=O)OC RT5043 [0,2,0,0,0,0|1,0,1]=4 130 B9R1.5 NC1CCCCNC1=O YH41189 [1,0,0,1,0,0|2,0,0]=4 131 B9R1.5 N[C@H]1CCCCNC1=O JZ0849 [1,0,0,1,0,0|2,0,0]=4 132 B9R1.11 COC(=O)C1=CCCC1 RT12020 [1,0,0,1,0,0|1,0,1]=4 133 B9R1.11 COC(=O)C1CCCC1 LQ2705 [1,0,0,1,0,0|1,0,0]=3 134 B9R1.11 COC(=O)C1CCCO1 YH57736 [1,0,0,1,0,0|0,0,0]=2 135 B9R1.11 COC(=O)C1CCNC1 LL1732 [1,0,0,1,0,0|2,0,0]=4 136 B9R1.11 COC(=O)C1CCNC1 YH65491 [1,0,0,1,0,0|2,0,0]=4 137 B9R1.11 COC(=O)[C@@H]1CCNC1 YH91600 [1,0,0,1,0,0|2,0,0]=4 138 B9R1.11 [C@@H]1(C(=O)OC)CCCN1 RT5470 [1,0,0,1,0,0|1,0,0]=3 139 B9R1.186 COC(=O)C1(N)CCC1 YH46436 [1,0,0,1,0,0|1,0,0]=3 140 B9R1.41 CN(C)[C@H]1COC[C@@H]1O YH21849 [1,0,0,1,0,0|1,0,1]=4 141 B9R1.10 CC1(C)CCC(=O)CC1 LQ2625 [1,0,0,1,0,0|1,0,0]=3 142 B9R1.49 CN1CCCC(=O)CC1 CJ2109 [1,0,0,1,0,0|2,0,0]=4 143 B9R1.49 CN1CCNC(=O)CC1 LQ2863 [1,0,0,1,0,0|2,0,0]=4 144 B9R1.49 CN1CCNC(=O)CC1 YH09522 [1,0,0,1,0,0|2,0,0]=4 145 B9R1.36 CC1CC(C)(C)CC1=O LQ2692 [1,0,0,1,0,0|1,0,0]=3 146 B9R1.112 N[C@H](CC1CC1)C(=O)O YH28806 [1,0,0,1,0,0|1,0,0]=3 147 B11R1.866 COC(=O)C1CSC(C)(C)N1 RT14480 [0,0,0,1,0,1|1,0,0]=3 148 B11R1.866 COC(=O)[C@@H]1COC(C)(C)O1 YH09459 [0,0,0,1,0,1|0,0,0]=2 149 B11R1.645 CC(C)CC1NC(=O)OC1=O YH65832 [0,1,0,1,0,0|1,0,1]=4 150 B11R1.23 COC(=O)[C@H]1COC[C@H](O)C1 RT18562 [0,1,0,1,0,0|1,0,0]=3 151 B7R0.16 CC(Br)C(Br)C(=O)O JZ3861 [1,0,0,0,1,0|2,0,0]=4 152 B7R0.16 CC(C)C(Br)C(=O)O LL0997 [1,0,0,0,1,0|1,0,0]=3 153 B7R0.16 CC(C)C(N)C(=O)O JZ1429 [1,0,0,0,1,0|1,0,0]=3 154 B7R0.16 CC(C)C(O)C(=O)O RT0379 [1,0,0,0,1,0|0,0,0]=2 155 B7R0.16 CC(C)C(O)C(C)C JZ3862 [1,0,0,0,1,0|1,0,1]=4 156 B7R0.16 CC(C)[C@@H](N)C(=O)O JZ0470 [1,0,0,0,1,0|1,0,0]=3 157 B7R0.16 CC(C)[C@H](N)C(=O)O JZ0531 [1,0,0,0,1,0|1,0,0]=3 158 B7R0.16 CC(C)[C@H](N)C(=O)O LQ3992 [1,0,0,0,1,0|1,0,0]=3 159 B7R0.16 CC(O)C(C)C(=O)O RT0216 [1,0,0,0,1,0|2,0,0]=4 160 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O JZ1355 [1,0,0,0,1,0|2,0,0]=4 161 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O JZ0528 [1,0,0,0,1,0|2,0,0]=4 162 B7R0.16 C[C@H](O)[C@H](N)C(=O)O LQ4658 [1,0,0,0,1,0|2,0,0]=4 163 B7R0.16 [C@@H](N)(C(N)=O)C(C)C XJ2373 [1,0,0,0,1,0|2,0,0]=4 164 B9R0.1 CCC(=O)OCCC(C)C XJ0333 [1,0,0,0,0,1|1,0,0]=3 165 B9R0.1 COC(=O)\C=C\CN(C)C RT4829 [1,0,0,0,0,1|1,0,1]=4