0 B7R0.6 C=C(C)CCC(=C)C HL0259 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.6 CC(=O)CCC(=O)O RT1110 [0,0,0,0,0,0|0,0,0]=0 2 B7R0.6 CC(=O)CCC(C)=O LL0405 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.6 CC(=O)CCC(C)C LL0404 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.6 CC(=O)CNC(C)=O YH65583 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.6 CC(=O)NCC(=O)O LT7370 [0,0,0,0,0,0|1,0,0]=1 6 B7R0.6 CC(=O)NCC(N)=O JZ2078 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.6 CC(=O)NNC(N)=S HL2205 [0,0,0,0,0,0|3,1,0]=4 8 B7R0.6 CC(=O)OCC(=O)Cl LT1689 [0,0,0,0,0,0|2,0,0]=2 9 B7R0.6 CC(=O)SCC(=O)O RT19781 [0,0,0,0,0,0|1,0,0]=1 10 B7R0.6 CC(=O)\C=C\C(=O)O JZ2572 [0,0,0,0,0,0|0,0,2]=2 11 B7R0.6 CC(=O)\C=C\C(=O)O YH65778 [0,0,0,0,0,0|0,0,2]=2 12 B7R0.6 CC(C)CCC(=O)O XJ1215 [0,0,0,0,0,0|1,0,1]=2 13 B7R0.6 CC(C)CCC(C)O HL0260 [0,0,0,0,0,0|2,0,2]=4 14 B7R0.6 CC(C)CNC(N)=O RT15753 [0,0,0,0,0,0|3,0,1]=4 15 B7R0.6 CC(C)COC(=O)Cl XJ0965 [0,0,0,0,0,0|3,0,1]=4 16 B7R0.6 CC(O)CCC(C)O JZ2163 [0,0,0,0,0,0|1,0,3]=4 17 B7R0.6 C[S+](C)CCC(=O)O RT0388 [0,0,0,0,0,0|2,0,0]=2 18 B7R0.6 C[S+](C)CCC(=O)[O-] LQ3247 [0,0,0,0,0,0|2,0,1]=3 19 B7R0.6 N=C(N)NCC(=O)O JZ1558 [0,0,0,0,0,0|3,0,0]=3 20 B7R0.6 NC(=O)C#CC(N)=O HL3119 [0,0,0,0,0,0|2,0,2]=4 21 B7R0.6 NC(=O)C#CC(N)=O HL4519 [0,0,0,0,0,0|2,0,2]=4 22 B7R0.6 NC(=O)C#CC(N)=O XJ0964 [0,0,0,0,0,0|2,0,2]=4 23 B7R0.6 NC(=O)CCC(=O)O JZ4062 [0,0,0,0,0,0|1,0,0]=1 24 B7R0.6 NC(=O)\C=C/C(=O)O LQ1029 [0,0,0,0,0,0|1,0,2]=3 25 B7R0.6 NC(=O)\N=N\C(N)=O LT3988 [0,0,0,0,0,0|4,0,0]=4 26 B7R0.6 O=C(O)CCC(=O)O LL0407 [0,0,0,0,0,0|1,0,0]=1 27 B7R0.6 O=C(O)CCC(=O)O XJ4835 [0,0,0,0,0,0|1,0,0]=1 28 B7R0.6 O=C(O)CC[N+](=O)[O-] XJ0882 [0,0,0,0,0,0|2,0,0]=2 29 B7R0.6 O=C([O-])C#CC(=O)O LQ1518 [0,0,0,0,0,0|1,0,2]=3 30 B7R0.6 O=C([O-])CCC(=O)[O-] JZ2883 [0,0,0,0,0,0|1,0,1]=2 31 B7R0.6 O=C([O-])CCC(=O)[O-] LQ3859 [0,0,0,0,0,0|1,0,1]=2 32 B7R0.6 O=C([O-])\C=C\C(=O)O LQ3341 [0,0,0,0,0,0|1,0,2]=3 33 B7R0.6 O=C([O-])\N=N\C(=O)[O-] RT4817 [0,0,0,0,0,0|3,0,1]=4 34 B7R0.6 OC(=O)\C=C\C(=O)O JZ1539 [0,0,0,0,0,0|1,0,2]=3 35 B6R0.4 C#CCOC(C)=O HL0247 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.4 C=CCCC(=C)Br RT17391 [1,0,0,0,0,0|2,0,1]=4 37 B6R0.4 C=CCCC(=O)O YH08846 [1,0,0,0,0,0|0,0,1]=2 38 B6R0.4 C=CCCC(C)=O LQ0437 [1,0,0,0,0,0|1,0,0]=2 39 B6R0.4 C=CCCC(C)C JZ2300 [1,0,0,0,0,0|2,0,1]=4 40 B6R0.4 C=CCNC(N)=O LQ1025 [1,0,0,0,0,0|2,0,1]=4 41 B6R0.4 C=CCOC(=O)Cl JZ2167 [1,0,0,0,0,0|2,0,1]=4 42 B6R0.4 C=CCOC(C)=O HL0108 [1,0,0,0,0,0|2,0,0]=3 43 B6R0.4 C=C\C=C\C(=O)O RT1128 [1,0,0,0,0,0|0,0,3]=4 44 B6R0.4 CC#CCC(=O)O RT17532 [1,0,0,0,0,0|0,0,2]=3 45 B6R0.4 CC(=O)NCCCl JZ3076 [1,0,0,0,0,0|2,0,1]=4 46 B6R0.4 CC(=O)NCCN HL0561 [1,0,0,0,0,0|2,0,1]=4 47 B6R0.4 CC(=O)OCCBr LQ1516 [1,0,0,0,0,0|2,0,1]=4 48 B6R0.4 CC(C)CCC=O RT0502 [1,0,0,0,0,0|1,0,1]=3 49 B6R0.4 CC(C)COC=O XJ0953 [1,0,0,0,0,0|2,0,1]=4 50 B6R0.4 CC(N)CCCO RT0123 [1,0,0,0,0,0|1,0,2]=4 51 B6R0.4 CCC#CC(=O)O RT17589 [1,0,0,0,0,0|0,0,3]=4 52 B6R0.4 CCCCC(=O)[O-] RT0478 [1,0,0,0,0,0|0,0,2]=3 53 B6R0.4 CCCCC(N)=O HL0242 [1,0,0,0,0,0|1,0,1]=3 54 B6R0.4 CCCC[Sn](=O)S LQ4511 [1,0,0,0,0,0|1,1,1]=4 55 B6R0.4 CCCNC(C)=O JZ2722 [1,0,0,0,0,0|2,0,1]=4 56 B6R0.4 CCCNC(N)=O HL0246 [1,0,0,0,0,0|2,0,1]=4 57 B6R0.4 CCCOC(N)=O RT1458 [1,0,0,0,0,0|2,0,1]=4 58 B6R0.4 CCOCC(=O)Cl JZ4848 [1,0,0,0,0,0|2,0,1]=4 59 B6R0.4 CN(C)CCCO LT2968 [1,0,0,0,0,0|2,0,1]=4 60 B6R0.4 COCCC(=O)O LQ2190 [1,0,0,0,0,0|1,0,0]=2 61 B6R0.4 COCCC(C)O LT2442 [1,0,0,0,0,0|2,0,1]=4 62 B6R0.4 CSCCC(=O)Cl XJ3231 [1,0,0,0,0,0|2,0,0]=3 63 B6R0.4 CSCCC(C)=O LT2666 [1,0,0,0,0,0|2,0,0]=3 64 B6R0.4 NCCCC(=O)O CJ3094 [1,0,0,0,0,0|1,0,1]=3 65 B6R0.4 NCCCC(N)=O RT0435 [1,0,0,0,0,0|2,0,1]=4 66 B6R0.4 O=C(Cl)CCCBr LQ1513 [1,0,0,0,0,0|2,0,1]=4 67 B6R0.4 O=C(O)CCCBr JZ2086 [1,0,0,0,0,0|1,0,1]=3 68 B6R0.4 O=C(O)CCCS RT19786 [1,0,0,0,0,0|0,1,1]=3 69 B6R0.4 O=C([O-])CNCO JZ1760 [1,0,0,0,0,0|2,0,1]=4 70 B6R0.4 O=CNCC(=O)O HL2274 [1,0,0,0,0,0|1,0,0]=2 71 B8R0.9 C=CC(=O)CCC(=O)O RT1271 [0,1,0,0,0,0|0,0,1]=2 72 B8R0.9 C=CC(=O)COC(C)=O RT17537 [0,1,0,0,0,0|2,0,0]=3 73 B8R0.9 C=CC(N)CCC(=O)O RT1432 [0,1,0,0,0,0|1,0,2]=4 74 B8R0.9 C=CC(N)CCC(=O)O XJ5920 [0,1,0,0,0,0|1,0,2]=4 75 B8R0.9 C=C[C@H](N)CCC(=O)O RT4006 [0,1,0,0,0,0|1,0,2]=4 76 B8R0.9 CC(=O)OCC(O)CO LQ4515 [0,1,0,0,0,0|1,0,2]=4 77 B8R0.9 CCC(=O)NCC(=O)O RT16860 [0,1,0,0,0,0|1,0,0]=2 78 B8R0.9 CN(CCC(=O)O)N=O RT17946 [0,1,0,0,0,0|1,0,0]=2 79 B8R0.9 CNC(=O)\C=C/C(=O)O JZ3047 [0,1,0,0,0,0|0,0,2]=3 80 B8R0.9 COC(=O)CCC(=O)O LQ2566 [0,1,0,0,0,0|0,0,0]=1 81 B8R0.9 COC(=O)CNC(C)=O RT4975 [0,1,0,0,0,0|1,0,0]=2 82 B8R0.9 COC(=O)COC(=O)[O-] LT5321 [0,1,0,0,0,0|1,0,1]=3 83 B8R0.9 COC(=O)\C=C/C(=O)O HL2437 [0,1,0,0,0,0|0,0,2]=3 84 B8R0.9 NCC(=O)CCC(=O)O LQ2887 [0,1,0,0,0,0|0,0,0]=1 85 B8R0.9 NCC(=O)CCC(=O)O YH23463 [0,1,0,0,0,0|0,0,0]=1 86 B8R0.9 NCC(=O)NCC(=O)O LT7835 [0,1,0,0,0,0|1,0,0]=2 87 B8R0.9 O=C(O)CNC(=O)CCl LQ3064 [0,1,0,0,0,0|1,0,0]=2 88 B8R0.23 C(C(=O)O)=C(/C)C(=O)O XJ0826 [0,1,0,0,0,0|1,0,2]=4 89 B8R0.23 C=C(CC(=O)O)C(=O)O LT3976 [0,1,0,0,0,0|1,0,1]=3 90 B8R0.23 C=C(CN(C)C)C(=O)O RT17687 [0,1,0,0,0,0|2,0,1]=4 91 B8R0.23 CC(=O)CC(O)C(=O)O LX2390 [0,1,0,0,0,0|0,0,0]=1 92 B8R0.23 CC(=O)N[C@@H](C)C(=O)O JZ0415 [0,1,0,0,0,0|1,0,0]=2 93 B8R0.23 CC(C)CC(O)C(=O)O XJ0828 [0,1,0,0,0,0|1,0,1]=3 94 B8R0.23 CC(C)C[C@H](N)C(=O)O JZ0522 [0,1,0,0,0,0|1,0,1]=3 95 B8R0.23 CC(C)C[C@H](N)C(N)=O LQ3425 [0,1,0,0,0,0|2,0,1]=4 96 B8R0.23 CC(C)[C@@H](N)CC(=O)O YH59764 [0,1,0,0,0,0|1,0,1]=3 97 B8R0.23 CC(C)[C@H](N)CC(=O)O YH17525 [0,1,0,0,0,0|1,0,1]=3 98 B8R0.23 CN(CC(=O)O)C(=N)N XJ4310 [0,1,0,0,0,0|3,0,0]=4 99 B8R0.23 C\C(=C/C(=O)O)C(=O)O XJ0827 [0,1,0,0,0,0|1,0,2]=4 100 B8R0.23 NC(=O)C[C@H](N)C(=O)O RT5722 [0,1,0,0,0,0|1,0,0]=2 101 B8R0.23 N[C@@H](CC(=O)O)C(=O)O JZ0472 [0,1,0,0,0,0|1,0,0]=2 102 B8R0.23 N[C@@H](CC(=O)O)C(=O)O XJ4847 [0,1,0,0,0,0|1,0,0]=2 103 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] JZ1649 [0,1,0,0,0,0|1,0,0]=2 104 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] RT5670 [0,1,0,0,0,0|1,0,0]=2 105 B8R0.23 N[C@@H](CC(O)O)C(=O)O RT5703 [0,1,0,0,0,0|1,0,2]=4 106 B8R0.23 N[C@@H](CS(=O)O)C(=O)O RT5812 [0,1,0,0,0,0|2,0,0]=3 107 B8R0.23 N[C@H](CC(=O)O)C(=O)O LT4741 [0,1,0,0,0,0|1,0,0]=2 108 B8R0.23 N[C@H](CC(=O)O)C(=O)O LT4742 [0,1,0,0,0,0|1,0,0]=2 109 B8R0.23 O=C(O)CC(=O)C(=O)O HL1642 [0,1,0,0,0,0|1,0,1]=3 110 B8R0.23 O=C(O)CC(Br)C(=O)O YH66195 [0,1,0,0,0,0|1,0,0]=2 111 B8R0.23 O=C(O)CC(O)C(=O)O LQ1204 [0,1,0,0,0,0|1,0,0]=2 112 B8R0.23 O=C(O)CC(O)C(=O)[O-] LQ2731 [0,1,0,0,0,0|1,0,0]=2 113 B8R0.23 O=C(O)CC(O)C(=O)[O-] LQ3990 [0,1,0,0,0,0|1,0,0]=2 114 B8R0.23 O=C(O)C[C@@H](O)C(=O)O JZ4025 [0,1,0,0,0,0|1,0,0]=2 115 B8R0.23 O=C(O)C[C@@H](O)C(=O)O LT6415 [0,1,0,0,0,0|1,0,0]=2 116 B8R0.23 O=C(O)C[C@H](O)C(=O)O JZ1578 [0,1,0,0,0,0|1,0,0]=2 117 B8R0.23 O=C([O-])CC(O)C(=O)[O-] HL0335 [0,1,0,0,0,0|1,0,1]=3 118 B8R0.23 O=C([O-])CC(O)C(=O)[O-] LQ2277 [0,1,0,0,0,0|1,0,1]=3 119 B8R0.29 CC(=O)NCP(=O)(O)O RT16319 [0,1,0,0,0,0|2,0,0]=3 120 B8R0.29 CS(=O)(=O)SCC(=O)O RT17796 [0,1,0,0,0,0|2,0,0]=3 121 B8R0.29 C[Si](C)(C)CCC(=O)[O-] RT1133 [0,1,0,0,0,0|1,1,1]=4 122 B8R0.29 O=C(O)COP(=O)(O)O RT18607 [0,1,0,0,0,0|3,0,0]=4 123 B8R1.3 CC1=CCC(=O)CC1 RT16462 [0,0,0,1,0,0|2,0,0]=3 124 B8R1.3 CC1CCC(=O)CC1 HL0070 [0,0,0,1,0,0|2,0,1]=4 125 B8R1.3 CN1CCC(=O)CC1 RT15013 [0,0,0,1,0,0|3,0,0]=4 126 B8R1.3 O=C1CCC(=O)CC1 JZ4052 [0,0,0,1,0,0|1,0,0]=2 127 B8R1.3 O=C1CCC(=O)NC1 YH04988 [0,0,0,1,0,0|1,0,0]=2 128 B8R1.3 O=C1CCC(O)CC1 LQ3627 [0,0,0,1,0,0|1,0,1]=3 129 B8R1.3 O=C1CC[C@@H](O)CN1 YH21770 [0,0,0,1,0,0|1,0,2]=4 130 B8R1.3 O=C1CC[C@@H](O)CN1 YH43352 [0,0,0,1,0,0|1,0,2]=4 131 B8R1.3 O=C1CC[C@H](O)CN1 YH48824 [0,0,0,1,0,0|1,0,2]=4 132 B8R1.23 C[C@H]1C[C@H](C(=O)O)C1 YH91894 [0,0,0,1,0,0|1,0,1]=3 133 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 YH65895 [0,0,0,1,0,0|1,0,1]=3 134 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 YH65914 [0,0,0,1,0,0|1,0,1]=3 135 B8R1.23 O=C1CC(C(=O)O)C1 XJ4733 [0,0,0,1,0,0|0,0,0]=1 136 B8R1.51 CC1(C)COC(=O)O1 RT14540 [0,0,0,1,0,0|2,0,1]=4 137 B8R1.77 [C@H]1(C(N)=O)CC1(C)C YH17484 [0,0,0,1,0,0|2,0,1]=4 138 B6R0.2 CC(=O)CC(=O)[O-] LQ2436 [0,0,0,0,1,0|0,0,1]=2 139 B6R0.2 CC(=O)CC(C)=O LQ3994 [0,0,0,0,1,0|1,0,0]=2 140 B6R0.2 CC(=O)CC(C)=O XJ0505 [0,0,0,0,1,0|1,0,0]=2 141 B6R0.2 CC(=O)CC(C)C LQ0378 [0,0,0,0,1,0|2,0,1]=4 142 B6R0.2 CC(=O)NC(=N)N LX2462 [0,0,0,0,1,0|3,0,0]=4 143 B6R0.2 CC(=O)NC(C)=O XJ1199 [0,0,0,0,1,0|2,0,0]=3 144 B6R0.2 CC(=O)NC(N)=O HL0091 [0,0,0,0,1,0|2,0,0]=3 145 B6R0.2 CC(=O)\C=C(/C)N XJ1576 [0,0,0,0,1,0|2,0,1]=4 146 B6R0.2 CC(=O)\C=C(/C)[O-] LL2811 [0,0,0,0,1,0|1,0,2]=4 147 B6R0.2 CC(=O)\C=C(\C)[O-] JZ5312 [0,0,0,0,1,0|1,0,2]=4 148 B6R0.2 CC(=O)\C=C(\C)[O-] LL1065 [0,0,0,0,1,0|1,0,2]=4 149 B6R0.2 CC(=O)\C=C(\C)[O-] LQ3492 [0,0,0,0,1,0|1,0,2]=4 150 B6R0.2 CC(=O)\C=C(\C)[O-] XJ4055 [0,0,0,0,1,0|1,0,2]=4 151 B6R0.2 CC(=O)\C=C(\C)[O-] XJ4174 [0,0,0,0,1,0|1,0,2]=4 152 B6R0.2 CC(Br)CC(=O)O JZ2085 [0,0,0,0,1,0|1,0,1]=3 153 B6R0.2 CC(C)=CC(=O)O XJ0940 [0,0,0,0,1,0|1,0,1]=3 154 B6R0.2 CC(C)CC(=O)O XJ0871 [0,0,0,0,1,0|1,0,1]=3 155 B6R0.2 CC(C)CC(N)=O XJ0939 [0,0,0,0,1,0|2,0,1]=4 156 B6R0.2 CC(N)CC(=O)O JZ1398 [0,0,0,0,1,0|1,0,1]=3 157 B6R0.2 CC(O)CC(=O)O LL0657 [0,0,0,0,1,0|0,0,2]=3 158 B6R0.2 CC(O)CC(=O)[O-] LQ0611 [0,0,0,0,1,0|0,0,3]=4 159 B6R0.2 CC(O)CC(=O)[O-] YH53256 [0,0,0,0,1,0|0,0,3]=4 160 B6R0.2 CN(C)CC(=O)Cl CJ3040 [0,0,0,0,1,0|3,0,0]=4 161 B6R0.2 C[C@@H](N)CC(=O)O HL2631 [0,0,0,0,1,0|1,0,1]=3 162 B6R0.2 C[C@H](N)CC(=O)O HL2630 [0,0,0,0,1,0|1,0,1]=3 163 B6R0.2 C[C@H](N)CC(=O)O LQ5428 [0,0,0,0,1,0|1,0,1]=3 164 B6R0.2 C[C@H](N)CC(=O)O YH57972 [0,0,0,0,1,0|1,0,1]=3 165 B6R0.2 C[C@H](N)CC(=O)O YH66623 [0,0,0,0,1,0|1,0,1]=3 166 B6R0.2 C[S+](C)CC(=O)[O-] LQ2769 [0,0,0,0,1,0|2,0,1]=4 167 B6R0.2 N=C(N)CC(N)=O LT4121 [0,0,0,0,1,0|3,0,0]=4 168 B6R0.2 NC(=O)C[N+](=O)[O-] YH33958 [0,0,0,0,1,0|2,0,1]=4 169 B6R0.2 NC(=O)NC(N)=O LQ0383 [0,0,0,0,1,0|3,0,0]=4 170 B6R0.2 O=C(Cl)CC(=O)Cl HL0977 [0,0,0,0,1,0|2,0,0]=3 171 B6R0.2 O=C(O)C[N+](=O)[O-] YH10730 [0,0,0,0,1,0|2,0,0]=3 172 B6R0.2 O=C([O-])CC(=O)[O-] XJ0592 [0,0,0,0,1,0|1,0,1]=3 173 B8R0.28 C=C(C)CCOC(C)=O LQ2782 [0,0,0,0,0,1|2,0,0]=3 174 B8R0.28 CC(=O)CCCC(=O)O LQ2357 [0,0,0,0,0,1|0,0,0]=1 175 B8R0.28 CC(=O)NCCC(=O)O XJ2381 [0,0,0,0,0,1|0,0,0]=1 176 B8R0.28 CC(=O)NCCC(C)C YH32371 [0,0,0,0,0,1|2,0,1]=4 177 B8R0.28 CC(=O)O[Pd]OC(C)=O HL2514 [0,0,0,0,0,1|3,0,0]=4 178 B8R0.28 CC(=O)SCC=C(C)C RT19804 [0,0,0,0,0,1|2,0,1]=4 179 B8R0.28 CC(=O)SCCC(=O)O RT16513 [0,0,0,0,0,1|0,0,0]=1 180 B8R0.28 CC(C)=NOCC(=O)O RT0106 [0,0,0,0,0,1|2,0,0]=3 181 B8R0.28 CC(C)CCCC(=O)O HL0282 [0,0,0,0,0,1|1,0,1]=3 182 B8R0.28 CC(C)C\C=C\C(=O)O RT1138 [0,0,0,0,0,1|1,0,2]=4 183 B8R0.28 CC(O)CCCC(=O)O RT0557 [0,0,0,0,0,1|0,0,2]=3 184 B8R0.28 CN(C)CCCC(=O)O HL4424 [0,0,0,0,0,1|2,0,0]=3 185 B8R0.28 CN(C)C\C=C\C(=O)O RT4916 [0,0,0,0,0,1|2,0,1]=4 186 B8R0.28 NC(=O)NCCC(=O)O RT5605 [0,0,0,0,0,1|1,0,0]=2 187 B8R0.28 NC(=[NH2+])SCCC(=O)O HL2976 [0,0,0,0,0,1|2,0,0]=3 188 B8R0.28 O=C(Cl)CCCC(=O)Cl LQ2315 [0,0,0,0,0,1|2,0,0]=3 189 B8R0.28 O=C(O)CNCC(=O)O HL1558 [0,0,0,0,0,1|1,0,0]=2 190 B8R0.28 O=C(O)CSCC(=O)O HL1472 [0,0,0,0,0,1|1,0,0]=2 191 B8R0.28 O=C(O)\C=C\CC(=O)O RT17597 [0,0,0,0,0,1|1,0,1]=3 192 B8R0.28 O=C([O-])\C=C\CC(=O)[O-] RT1137 [0,0,0,0,0,1|1,0,2]=4 193 B5R0.1 C(Cl)CC(=O)O CJ2142 [2,0,0,0,0,0|1,0,0]=3 194 B5R0.1 C=CCC(N)=O RT17513 [2,0,0,0,0,0|1,0,1]=4 195 B5R0.1 C=COC(C)=O LQ0375 [2,0,0,0,0,0|1,0,1]=4 196 B5R0.1 C=COC(C)=O LQ4456 [2,0,0,0,0,0|1,0,1]=4 197 B5R0.1 C=COC(C)=O XJ3468 [2,0,0,0,0,0|1,0,1]=4 198 B5R0.1 CC(=O)CC#N HL2246 [2,0,0,0,0,0|1,0,1]=4 199 B5R0.1 CC(=O)CC=O XJ1186 [2,0,0,0,0,0|0,0,0]=2 200 B5R0.1 CC(=O)CCS XJ5155 [2,0,0,0,0,0|0,1,0]=3 201 B5R0.1 CC(=O)\C=N\O LT6064 [2,0,0,0,0,0|1,0,1]=4 202 B5R0.1 CC(C)=CCO LT3091 [2,0,0,0,0,0|1,0,1]=4 203 B5R0.1 CC(O)CC=O HL1375 [2,0,0,0,0,0|0,0,2]=4 204 B5R0.1 CCCC(=O)[O-] XJ2982 [2,0,0,0,0,0|0,0,1]=3 205 B5R0.1 CCCC(N)=O XJ0937 [2,0,0,0,0,0|1,0,0]=3 206 B5R0.1 CCCC(N)=[NH2+] LX2780 [2,0,0,0,0,0|2,0,0]=4 207 B5R0.1 CCC[C@H](C)O LQ4668 [2,0,0,0,0,0|1,0,1]=4 208 B5R0.1 CCC[N+](=O)[O-] JZ5682 [2,0,0,0,0,0|1,0,1]=4 209 B5R0.1 CCC[N+](=O)[O-] LQ0374 [2,0,0,0,0,0|1,0,1]=4 210 B5R0.1 CCNC(C)=O XJ1192 [2,0,0,0,0,0|1,0,1]=4 211 B5R0.1 CCNC(N)=O XJ1194 [2,0,0,0,0,0|2,0,0]=4 212 B5R0.1 CCNC(N)=O XJ3539 [2,0,0,0,0,0|2,0,0]=4 213 B5R0.1 CCOC(=O)Cl XJ0938 [2,0,0,0,0,0|2,0,0]=4 214 B5R0.1 CCOC(=O)O XJ1147 [2,0,0,0,0,0|1,0,0]=3 215 B5R0.1 CCOC(N)=O RT0197 [2,0,0,0,0,0|2,0,0]=4 216 B5R0.1 CCO[Si](=O)O JZ3510 [2,0,0,0,0,0|1,1,0]=4 217 B5R0.1 CCSC(C)=O HL4138 [2,0,0,0,0,0|1,0,1]=4 218 B5R0.1 CCSC(C)=O XJ1197 [2,0,0,0,0,0|1,0,1]=4 219 B5R0.1 CN(C)CCO HL1383 [2,0,0,0,0,0|2,0,0]=4 220 B5R0.1 CNCC(=O)O JZ4055 [2,0,0,0,0,0|1,0,0]=3 221 B5R0.1 CNCC(=O)O RT0428 [2,0,0,0,0,0|1,0,0]=3 222 B5R0.1 CNCC(=O)[O-] JZ1762 [2,0,0,0,0,0|1,0,1]=4 223 B5R0.1 COCC(C)=O LT7464 [2,0,0,0,0,0|1,0,1]=4 224 B5R0.1 CSCC(=O)O XJ2185 [2,0,0,0,0,0|1,0,0]=3 225 B5R0.1 C[C@@H](N)CCO RT0497 [2,0,0,0,0,0|1,0,1]=4 226 B5R0.1 C[C@@H](O)CCO SY0267 [2,0,0,0,0,0|0,0,2]=4 227 B5R0.1 C\C(Cl)=C\CO RT17544 [2,0,0,0,0,0|1,0,1]=4 228 B5R0.1 C\C(I)=C/CO RT17534 [2,0,0,0,0,0|1,0,1]=4 229 B5R0.1 C\C=C\C(=O)Cl XJ1187 [2,0,0,0,0,0|1,0,1]=4 230 B5R0.1 C\C=C\C(=O)O HL1378 [2,0,0,0,0,0|0,0,1]=3 231 B5R0.1 C\C=C\C(N)=O RT17596 [2,0,0,0,0,0|1,0,1]=4 232 B5R0.1 NC(=O)CCO RT17509 [2,0,0,0,0,0|1,0,0]=3 233 B5R0.1 NC(=O)NC=O JZ4445 [2,0,0,0,0,0|2,0,0]=4 234 B5R0.1 NC(=O)NCO HL0559 [2,0,0,0,0,0|2,0,0]=4 235 B5R0.1 NCCC(=O)O JZ0318 [2,0,0,0,0,0|1,0,0]=3 236 B5R0.1 NOCC(=O)O RT0527 [2,0,0,0,0,0|2,0,0]=4 237 B5R0.1 O=C(Cl)CCCl JZ0826 [2,0,0,0,0,0|2,0,0]=4 238 B5R0.1 O=C(O)CCBr HL0088 [2,0,0,0,0,0|1,0,0]=3 239 B5R0.1 O=C(O)CCS SY0092 [2,0,0,0,0,0|0,1,0]=3 240 B5R0.1 O=C([O-])CCO RT1268 [2,0,0,0,0,0|1,0,0]=3 241 B5R0.2 C=CCCC=C HL0118 [2,0,0,0,0,0|1,0,1]=4 242 B5R0.2 C=CC\C=C\C HL0119 [2,0,0,0,0,0|1,0,1]=4 243 B5R0.2 CCCC[SnH]=O LQ5214 [2,0,0,0,0,0|1,0,1]=4 244 B5R0.2 CCCOC=O LL0440 [2,0,0,0,0,0|1,0,1]=4 245 B5R0.2 COCCC=O YH51649 [2,0,0,0,0,0|1,0,0]=3 246 B5R0.2 CSCCC=O LT3092 [2,0,0,0,0,0|1,0,0]=3 247 B5R0.2 CSCCCO XJ0883 [2,0,0,0,0,0|1,0,1]=4 248 B5R0.2 O=CCCC=O YH11511 [2,0,0,0,0,0|0,0,0]=2 249 B5R0.2 O=CNNC=O HL0280 [2,0,0,0,0,0|2,0,0]=4 250 B7R0.2 CCC(N)CC(=O)O YH66442 [1,1,0,0,0,0|0,0,1]=3 251 B7R0.2 CC[C@@H](N)CC(=O)O YH31614 [1,1,0,0,0,0|0,0,1]=3 252 B7R0.2 CC[C@H](C)CC(=O)O LX2881 [1,1,0,0,0,0|0,0,1]=3 253 B7R0.2 CC[C@H](C)CC(=O)O YH39271 [1,1,0,0,0,0|0,0,1]=3 254 B7R0.2 CC[C@H](N)CC(=O)O YH34687 [1,1,0,0,0,0|0,0,1]=3 255 B7R0.2 CN(CC(=O)O)N=O RT1186 [1,1,0,0,0,0|2,0,0]=4 256 B7R0.2 NCC(O)CC(=O)O YH66693 [1,1,0,0,0,0|1,0,1]=4 257 B7R0.3 CCCCC(=O)CC XJ0362 [1,1,0,0,0,0|1,0,1]=4 258 B7R0.3 CCCCC(=O)NC HL3084 [1,1,0,0,0,0|1,0,1]=4 259 B7R0.3 CCCCC(=O)NN LQ4942 [1,1,0,0,0,0|1,0,1]=4 260 B7R0.3 CCCC\C(N)=N\O YH13028 [1,1,0,0,0,0|1,0,1]=4 261 B7R0.3 CCOCC(=O)OC RT17745 [1,1,0,0,0,0|1,0,1]=4 262 B7R0.3 CN(CCC=O)N=O RT1201 [1,1,0,0,0,0|1,0,0]=3 263 B7R0.3 COC(=O)CCC=O YH33690 [1,1,0,0,0,0|0,0,0]=2 264 B7R0.3 COC(=O)CCCCl LT5164 [1,1,0,0,0,0|1,0,1]=4 265 B7R0.3 COC(=O)CCCO RT0271 [1,1,0,0,0,0|0,0,1]=3 266 B7R0.3 COC(=O)CCSC LQ3661 [1,1,0,0,0,0|1,0,0]=3 267 B7R0.3 COCCC(=O)OC LQ2522 [1,1,0,0,0,0|1,0,0]=3 268 B7R0.4 C(=O)OCCC(C)C LL0422 [1,1,0,0,0,0|1,0,1]=4 269 B7R0.4 CC(=O)SCCCBr RT1374 [1,1,0,0,0,0|1,0,1]=4 270 B7R0.4 CC(C)CCCC=O RT0513 [1,1,0,0,0,0|1,0,1]=4 271 B7R0.4 CCCCCC(N)=O HL0268 [1,1,0,0,0,0|1,0,1]=4 272 B7R0.4 CCCCOC(C)=O HL1469 [1,1,0,0,0,0|1,0,1]=4 273 B7R0.4 CCCCOC(N)=O LT4346 [1,1,0,0,0,0|1,0,1]=4 274 B7R0.4 CCCCSC(C)=O LQ1519 [1,1,0,0,0,0|1,0,1]=4 275 B7R0.4 CCC\C=C\C(=O)O JZ4447 [1,1,0,0,0,0|0,0,2]=4 276 B7R0.4 CNCCCC(=O)O RT0333 [1,1,0,0,0,0|0,0,1]=3 277 B7R0.4 COCCOC(=O)Cl HL0272 [1,1,0,0,0,0|2,0,0]=4 278 B7R0.4 COC\C=C\C(=O)O RT17693 [1,1,0,0,0,0|1,0,1]=4 279 B7R0.4 C\C=C\CCC(=O)[O-] HL0269 [1,1,0,0,0,0|0,0,1]=3 280 B7R0.4 O=C(Cl)CCCCBr HL2752 [1,1,0,0,0,0|1,0,1]=4 281 B7R0.4 O=C(Cl)CCCCCl LT3549 [1,1,0,0,0,0|1,0,1]=4 282 B7R0.4 O=C(O)CCCCBr JZ0370 [1,1,0,0,0,0|0,0,1]=3 283 B7R0.4 O=C(O)CNCCO RT16423 [1,1,0,0,0,0|0,0,2]=4 284 B7R0.4 O=C([O-])CCCCBr LT3131 [1,1,0,0,0,0|0,0,2]=4 285 B7R0.4 O=C([O-])CCCCO YH65793 [1,1,0,0,0,0|0,0,2]=4 286 B7R0.5 C#CC[C@H](N)C(=O)O JZ5534 [1,1,0,0,0,0|0,0,2]=4 287 B7R0.5 C=CCC(C)C(=O)O JZ4684 [1,1,0,0,0,0|0,0,1]=3 288 B7R0.5 C=CC[C@H](N)C(=O)O LT7555 [1,1,0,0,0,0|0,0,1]=3 289 B7R0.5 CCCC(C)C(=O)Cl LQ2858 [1,1,0,0,0,0|1,0,1]=4 290 B7R0.5 CCCC(C)C(=O)O LL0280 [1,1,0,0,0,0|0,0,1]=3 291 B7R0.5 CCC[C@H](C)C(=O)O RT0270 [1,1,0,0,0,0|0,0,1]=3 292 B7R0.5 CCC[C@H](N)C(=O)O LT7574 [1,1,0,0,0,0|0,0,1]=3 293 B7R0.5 CNCC(N)C(=O)O RT5659 [1,1,0,0,0,0|1,0,0]=3 294 B7R0.5 COCC(Cl)C(=O)O YH49766 [1,1,0,0,0,0|1,0,0]=3 295 B7R0.5 COCC(N)C(=O)O YH43849 [1,1,0,0,0,0|1,0,0]=3 296 B7R0.5 COC[C@@H](N)C(=O)O HL4811 [1,1,0,0,0,0|1,0,0]=3 297 B7R0.5 COC[C@H](N)C(=O)O XJ5093 [1,1,0,0,0,0|1,0,0]=3 298 B7R0.5 CSCC(C)C(=O)O RT5786 [1,1,0,0,0,0|1,0,0]=3 299 B7R0.5 CSC[C@H](N)C(=O)O JZ4436 [1,1,0,0,0,0|1,0,0]=3 300 B7R0.5 C[Se]CC(=O)C(=O)O RT1095 [1,1,0,0,0,0|1,0,1]=4 301 B7R0.5 NC(CCO)C(=O)O XJ0825 [1,1,0,0,0,0|0,0,2]=4 302 B7R0.5 NC(CNO)C(=O)O RT5051 [1,1,0,0,0,0|1,0,1]=4 303 B7R0.5 NCC[C@@H](N)C(=O)O JZ5728 [1,1,0,0,0,0|1,0,1]=4 304 B7R0.5 NCC[C@H](N)C(=O)O LQ1967 [1,1,0,0,0,0|1,0,1]=4 305 B7R0.5 NCC[C@H](O)C(=O)O LT4053 [1,1,0,0,0,0|1,0,1]=4 306 B7R0.5 N[C@@H](CCO)C(=O)O JZ1619 [1,1,0,0,0,0|0,0,2]=4 307 B7R0.5 N[C@H](CCO)C(=O)O JZ2820 [1,1,0,0,0,0|0,0,2]=4 308 B7R0.8 CCCCS(=O)(=O)O JZ1954 [1,1,0,0,0,0|1,0,1]=4 309 B7R0.9 CC(C)(C)CC(=O)O LQ1642 [0,1,0,0,1,0|1,0,1]=4 310 B7R0.9 CC(C)(N)CC(=O)O YH58525 [0,1,0,0,1,0|1,0,1]=4 311 B7R0.9 CS(=O)(=O)CC(=O)O HL2312 [0,1,0,0,1,0|1,0,0]=3 312 B7R0.9 C[As+](C)(C)CC(=O)O RT1085 [0,1,0,0,1,0|2,0,0]=4 313 B7R0.9 C[N+](C)(C)CC(=O)O LT4198 [0,1,0,0,1,0|2,0,0]=4 314 B7R0.16 CC(=O)C(C)C(=O)O RT0514 [0,1,0,0,1,0|0,0,0]=2 315 B7R0.16 CC(=O)C(C)C(C)=O LQ1450 [0,1,0,0,1,0|1,0,0]=3 316 B7R0.16 CC(Br)C(Br)C(=O)O JZ3861 [0,1,0,0,1,0|1,0,1]=4 317 B7R0.16 CC(C)C(Br)C(=O)O LL0997 [0,1,0,0,1,0|1,0,1]=4 318 B7R0.16 CC(C)C(N)C(=O)O JZ1429 [0,1,0,0,1,0|1,0,1]=4 319 B7R0.16 CC(C)C(O)C(=O)O RT0379 [0,1,0,0,1,0|1,0,1]=4 320 B7R0.16 CC(C)[C@@H](N)C(=O)O JZ0470 [0,1,0,0,1,0|1,0,1]=4 321 B7R0.16 CC(C)[C@H](N)C(=O)O JZ0531 [0,1,0,0,1,0|1,0,1]=4 322 B7R0.16 CC(C)[C@H](N)C(=O)O LQ3992 [0,1,0,0,1,0|1,0,1]=4 323 B7R0.16 CC(O)C(C)C(=O)O RT0216 [0,1,0,0,1,0|0,0,2]=4 324 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O JZ1355 [0,1,0,0,1,0|0,0,2]=4 325 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O JZ0528 [0,1,0,0,1,0|0,0,2]=4 326 B7R0.16 C[C@H](O)[C@H](N)C(=O)O LQ4658 [0,1,0,0,1,0|0,0,2]=4 327 B7R0.16 O=C(O)C(Br)C(=O)O RT16218 [0,1,0,0,1,0|1,0,0]=3 328 B7R0.16 O=C(O)C(O)C(=O)O XJ0125 [0,1,0,0,1,0|1,0,0]=3 329 B9R0.1 CN(CCCC(=O)O)N=O RT1205 [0,1,0,0,0,1|1,0,0]=3 330 B9R0.1 COC(=O)CCCC(=O)Cl LQ1781 [0,1,0,0,0,1|1,0,0]=3 331 B9R0.1 COC(=O)CCC[N+](=O)[O-] RT1112 [0,1,0,0,0,1|1,0,1]=4 332 B9R0.1 COC(C)CCOC(C)=O XJ2686 [0,1,0,0,0,1|1,0,1]=4 333 B9R0.1 O=C(O)CCNC(=O)CBr RT5655 [0,1,0,0,0,1|0,0,0]=2 334 B9R0.7 CC(=O)CC[C@H](N)C(=O)O RT5317 [0,1,0,0,0,1|0,0,0]=2 335 B9R0.7 CC(=O)OC[C@H](N)C(=O)O YH12829 [0,1,0,0,0,1|0,0,0]=2 336 B9R0.7 CC(=O)SCC(C)C(=O)Cl LT2972 [0,1,0,0,0,1|1,0,0]=3 337 B9R0.7 CC(=O)SC[C@H](C)C(=O)O RT0154 [0,1,0,0,0,1|0,0,0]=2 338 B9R0.7 CC(C)=NOC(C)C(=O)O HL2834 [0,1,0,0,0,1|2,0,0]=4 339 B9R0.7 CC(C)CC[C@@H](N)C(=O)O HL3488 [0,1,0,0,0,1|1,0,1]=4 340 B9R0.7 CC(C)CC[C@H](N)C(=O)O RT5348 [0,1,0,0,0,1|1,0,1]=4 341 B9R0.7 CC(CCC(=O)O)C(=O)O LQ1206 [0,1,0,0,0,1|1,0,0]=3 342 B9R0.7 CN(C)C(=O)CCC(=O)O LQ2248 [0,1,0,0,0,1|2,0,0]=4 343 B9R0.7 CS(=O)CCC(N)C(=O)O XJ5975 [0,1,0,0,0,1|1,0,0]=3 344 B9R0.7 N=C(N)SCC(Cl)C(=O)O RT4385 [0,1,0,0,0,1|2,0,0]=4 345 B9R0.7 NC(=O)CCC(=O)C(=O)[O-] RT0635 [0,1,0,0,0,1|1,0,1]=4 346 B9R0.7 NC(=O)CC[C@H](N)C(=O)O LT7544 [0,1,0,0,0,1|1,0,0]=3 347 B9R0.7 NC(=O)NCC(F)C(=O)O RT5619 [0,1,0,0,0,1|1,0,0]=3 348 B9R0.7 NC(=O)NCC(N)C(=O)O RT5528 [0,1,0,0,0,1|1,0,0]=3 349 B9R0.7 NC(CCC(=O)O)C(=O)O JZ1411 [0,1,0,0,0,1|1,0,0]=3 350 B9R0.7 NC(CCC(=O)O)C(=O)O JZ5344 [0,1,0,0,0,1|1,0,0]=3 351 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O JZ1614 [0,1,0,0,0,1|1,0,0]=3 352 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O XJ0521 [0,1,0,0,0,1|1,0,0]=3 353 B9R0.7 N[C@@H](CCC(=O)O)C(=O)[O-] JZ2957 [0,1,0,0,0,1|1,0,0]=3 354 B9R0.7 N[C@@H](CCC(=O)O)C(=O)[O-] LT7546 [0,1,0,0,0,1|1,0,0]=3 355 B9R0.7 N[C@@H](CCC(=O)O)C(=O)[O-] RT5718 [0,1,0,0,0,1|1,0,0]=3 356 B9R0.7 N[C@@H](CCC([15NH2])=O)C(=O)O RT0547 [0,1,0,0,0,1|1,0,0]=3 357 B9R0.7 O=C(O)CCC(=O)C(=O)O LT6568 [0,1,0,0,0,1|1,0,0]=3 358 B9R0.7 O=C([O-])CCC(=O)C(=O)[O-] LT6569 [0,1,0,0,0,1|1,0,1]=4 359 B9R0.7 O=C([O-])CCC(=O)C(=O)[O-] LT6571 [0,1,0,0,0,1|1,0,1]=4 360 B9R0.7 O=C([O-])CCC(=O)C(=O)[O-] YH15422 [0,1,0,0,0,1|1,0,1]=4 361 B9R0.7 O=C([O-])CCC(O)C(=O)[O-] RT0433 [0,1,0,0,0,1|1,0,1]=4 362 B9R0.7 O=C([O-])CC[C@@H](O)C(=O)[O-] RT0454 [0,1,0,0,0,1|1,0,1]=4 363 B9R0.7 O=C([O-])CC[C@H](O)C(=O)[O-] RT0460 [0,1,0,0,0,1|1,0,1]=4 364 B9R0.53 CC(=O)NC(C)CC(=O)O CJ2778 [0,1,0,0,0,1|0,0,0]=2 365 B9R0.53 CC(=O)N\C(C)=C/C(=O)O CJ2905 [0,1,0,0,0,1|0,0,2]=4 366 B9R0.53 CC(=O)N\C(C)=C\C(=O)O LX5186a [0,1,0,0,0,1|0,0,2]=4 367 B9R0.53 CC(C)C[C@H](N)CC(=O)O YH47842 [0,1,0,0,0,1|1,0,1]=4 368 B9R0.53 CN(C)C[C@H](O)CC(=O)O RT1299 [0,1,0,0,0,1|2,0,0]=4 369 B9R0.53 O=C(O)CC(=O)CC(=O)O LT2608 [0,1,0,0,0,1|1,0,0]=3 370 B9R0.53 O=C(O)CC(O)CC(=O)O RT0446 [0,1,0,0,0,1|1,0,0]=3 371 B9R0.56 CC(=O)SCCS(=O)(=O)[O-] RT0626 [0,1,0,0,0,1|1,0,1]=4 372 B9R0.56 CS(=O)(=O)SCCC(N)=O RT0592 [0,1,0,0,0,1|2,0,0]=4 373 B9R0.56 CS(=O)(=S)OCCC(=O)O RT17836 [0,1,0,0,0,1|1,0,0]=3 374 B9R0.56 O=C(O)CNCP(=O)(O)O LQ4976 [0,1,0,0,0,1|2,0,0]=4 375 B9R0.21 COC(=O)CCS(=O)(=O)Cl YH36786 [0,2,0,0,0,0|1,0,1]=4 376 B9R0.23 COC(=O)C(O)CC(=O)O RT1114 [0,2,0,0,0,0|0,0,0]=2 377 B9R0.23 COC(=O)[C@@H](N)CC(=O)O JZ0952 [0,2,0,0,0,0|0,0,0]=2 378 B9R0.23 COC(=O)[C@@H](N)CC(C)C JZ0423 [0,2,0,0,0,0|1,0,1]=4 379 B9R0.23 COC(=O)[C@@H](N)CC(N)=O YH07940 [0,2,0,0,0,0|1,0,0]=3 380 B9R0.23 COC(=O)[C@@H](O)CC(=O)O RT0148 [0,2,0,0,0,0|0,0,0]=2 381 B9R0.23 COC(=O)[C@H](N)CC(N)=O YH66254 [0,2,0,0,0,0|1,0,0]=3 382 B9R0.23 COC(=O)[C@H](O)CC(=O)O RT0548 [0,2,0,0,0,0|0,0,0]=2 383 B9R0.24 CCC(=O)CCC(=O)CC RT0042 [0,2,0,0,0,0|1,0,0]=3 384 B9R0.24 CNC(=O)CNC(=O)CN JZ3357 [0,2,0,0,0,0|2,0,0]=4 385 B9R0.24 COC(=O)C#CC(=O)OC YH17676 [0,2,0,0,0,0|0,0,2]=4 386 B9R0.24 COC(=O)CCC(=O)OC HL1321 [0,2,0,0,0,0|0,0,0]=2 387 B9R0.24 COC(=O)CCN(C)N=O RT17955 [0,2,0,0,0,0|1,0,0]=3 388 B9R0.42 COC(=O)CC(N)C(=O)O JZ1267 [0,2,0,0,0,0|0,0,0]=2 389 B9R0.42 COC(=O)C[C@@H](N)C(=O)O JZ1903 [0,2,0,0,0,0|0,0,0]=2 390 B9R0.42 N[C@@H](CN(O)N=O)C(=O)O RT5408 [0,2,0,0,0,0|2,0,0]=4 391 B9R0.48 CCCC(=O)NCC(=O)O RT5454 [0,2,0,0,0,0|1,0,0]=3 392 B9R0.48 CCOC(=O)CCN(C)C LQ4191 [0,2,0,0,0,0|2,0,0]=4 393 B9R0.48 CCOC(=O)CNC(C)=O LQ2002 [0,2,0,0,0,0|1,0,0]=3 394 B9R0.48 CCOC(=O)\C=C/C(=O)O RT18747 [0,2,0,0,0,0|0,0,2]=4 395 B9R0.10 CC(C)(C)[C@H](N)CC(=O)O YH57331 [0,2,0,0,0,0|1,0,1]=4 396 B9R0.11 CC(=O)OC(C)(C)C(=O)Br LQ5061 [0,2,0,0,0,0|2,0,0]=4 397 B9R0.11 CC(=O)OC(C)(C)C(=O)Cl LQ5060 [0,2,0,0,0,0|2,0,0]=4 398 B9R0.11 C[C@@](N)(CC(=O)O)C(=O)O RT5324 [0,2,0,0,0,0|1,0,0]=3 399 B9R0.11 C[C@](N)(CC(=O)O)C(=O)O RT5323 [0,2,0,0,0,0|1,0,0]=3 400 B9R0.11 O=C(O)CC(F)(F)C(=O)O HL0301 [0,2,0,0,0,0|1,0,0]=3 401 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O JZ1685 [0,2,0,0,0,0|1,0,0]=3 402 B9R0.39 CCC(CC(=O)O)C(=O)O JZ4023 [0,2,0,0,0,0|1,0,0]=3 403 B9R0.39 CCC(NC(C)=O)C(=O)O RT4978 [0,2,0,0,0,0|1,0,0]=3 404 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O M0403087 [0,2,0,0,0,0|1,0,0]=3 405 B9R0.39 NC(=O)N[C@@H](CS)C(=O)O RT5777 [0,2,0,0,0,0|2,0,0]=4 406 B9R0.57 CC(C)(C)C[C@@H](N)C(=O)O YH92132 [0,2,0,0,0,0|1,0,1]=4 407 B9R0.79 C(O)(C(=O)O)C(O)C(=O)O RT17457 [0,2,0,0,0,0|1,0,0]=3 408 B9R0.79 CC(C)[C@@H](O)[C@H](N)C(=O)O RT5540 [0,2,0,0,0,0|1,0,1]=4 409 B9R0.79 CC(C)[C@H](O)[C@@H](N)C(=O)O RT5543 [0,2,0,0,0,0|1,0,1]=4 410 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O RT0431 [0,2,0,0,0,0|0,0,2]=4 411 B9R0.79 C[C@@H](O)[C@H](C)[C@H](N)C(=O)O YH46609 [0,2,0,0,0,0|0,0,2]=4 412 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O YH06891 [0,2,0,0,0,0|0,0,2]=4 413 B9R0.79 O=C(O)C(Br)C(Br)C(=O)O XJ1063 [0,2,0,0,0,0|1,0,0]=3 414 B9R0.79 O=C(O)C(Br)C(Br)C(=O)O XJ1064 [0,2,0,0,0,0|1,0,0]=3 415 B9R0.79 O=C(O)C(O)C(O)C(=O)O LT4767 [0,2,0,0,0,0|1,0,0]=3 416 B9R0.79 O=C(O)C(O)[C@H](O)C(=O)O YH30340 [0,2,0,0,0,0|1,0,0]=3 417 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O RT5368 [0,2,0,0,0,0|1,0,0]=3 418 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(=O)O YH39695 [0,2,0,0,0,0|1,0,0]=3 419 B9R0.79 O=C(O)[C@H](Cl)[C@H](Cl)C(=O)O LQ2551 [0,2,0,0,0,0|1,0,0]=3 420 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O JZ1583 [0,2,0,0,0,0|1,0,0]=3 421 B9R0.79 O=C(O)[C@H](S)[C@H](S)C(=O)O RT13292 [0,2,0,0,0,0|1,0,0]=3 422 B9R0.79 O=C([O-])C(O)C(O)C(=O)O JZ2951 [0,2,0,0,0,0|1,0,0]=3 423 B9R0.79 O=C([O-])C(O)C(O)C(=O)O LQ2364 [0,2,0,0,0,0|1,0,0]=3 424 B9R0.79 O=C([O-])C(O)C(O)C(=O)O LX2357 [0,2,0,0,0,0|1,0,0]=3 425 B9R0.79 O=C([O-])C(O)C(O)C(=O)O YH91759 [0,2,0,0,0,0|1,0,0]=3 426 B9R0.79 O=C([O-])C(O)C(O)C(=O)[O-] HL4040 [0,2,0,0,0,0|1,0,1]=4 427 B9R0.79 O=C([O-])C(O)C(O)C(=O)[O-] JZ2223 [0,2,0,0,0,0|1,0,1]=4 428 B9R0.79 O=C([O-])C(O)C(O)C(=O)[O-] JZ2224 [0,2,0,0,0,0|1,0,1]=4 429 B9R0.79 O=C([O-])C(O)C(O)C(=O)[O-] JZ2952 [0,2,0,0,0,0|1,0,1]=4 430 B9R0.79 O=C([O-])C(O)C(O)C(=O)[O-] LQ1452 [0,2,0,0,0,0|1,0,1]=4 431 B9R0.79 O=C([O-])C(O)C(O)C(=O)[O-] LQ2945 [0,2,0,0,0,0|1,0,1]=4 432 B9R0.79 O=C([O-])C(O)C(O)C(=O)[O-] XJ0601 [0,2,0,0,0,0|1,0,1]=4 433 B9R0.79 O=C([O-])C(O)C(O)C(=O)[O-] XJ1390 [0,2,0,0,0,0|1,0,1]=4 434 B9R0.79 O=C([O-])C(O)C(O)C(=O)[O-] XJ4215 [0,2,0,0,0,0|1,0,1]=4 435 B9R0.79 O=C([O-])[C@H](O)[C@@H](O)C(=O)[O-] LT4875 [0,2,0,0,0,0|1,0,1]=4 436 B7R1.2 CC1=CC(=O)CC1 HL2331 [1,0,0,1,0,0|1,0,0]=3 437 B7R1.2 CC1=CCC(=O)O1 HL0093 [1,0,0,1,0,0|0,0,1]=3 438 B7R1.2 CC1=NNC(=O)O1 YH53438 [1,0,0,1,0,0|2,0,0]=4 439 B7R1.2 CC1CCC(=O)C1 XJ1883 [1,0,0,1,0,0|1,0,1]=4 440 B7R1.2 CN1CCC(=O)C1 XJ6122 [1,0,0,1,0,0|2,0,0]=4 441 B7R1.2 NC1=CC(=O)CC1 YH51937 [1,0,0,1,0,0|1,0,1]=4 442 B7R1.2 O=C1C=CC(=O)O1 LQ0391 [1,0,0,1,0,0|0,0,2]=4 443 B7R1.2 O=C1C=CC(=O)O1 LT3790 [1,0,0,1,0,0|0,0,2]=4 444 B7R1.2 O=C1CC(O)CN1 RT4517 [1,0,0,1,0,0|1,0,1]=4 445 B7R1.2 O=C1CCC(=O)N1 LT7207 [1,0,0,1,0,0|1,0,0]=3 446 B7R1.2 O=C1CCC(=O)O1 JZ0987 [1,0,0,1,0,0|0,0,0]=2 447 B7R1.2 O=C1CNC(=O)N1 JZ1566 [1,0,0,1,0,0|2,0,0]=4 448 B7R1.2 O=C1COC(=O)C1 XJ2822 [1,0,0,1,0,0|1,0,0]=3 449 B7R1.2 O=C1C[C@@H](O)CN1 RT3914 [1,0,0,1,0,0|1,0,1]=4 450 B7R1.2 O=C1C[C@H](O)CN1 M0400303 [1,0,0,1,0,0|1,0,1]=4 451 B7R1.3 O=C1CC=COC1 YH48326 [1,0,0,1,0,0|0,0,1]=3 452 B7R1.3 O=C1CCCCC1 LQ0425 [1,0,0,1,0,0|1,0,1]=4 453 B7R1.3 O=C1CCCNC1 YH04125 [1,0,0,1,0,0|1,0,1]=4 454 B7R1.3 O=C1CCCNC1 YH10216 [1,0,0,1,0,0|1,0,1]=4 455 B7R1.3 O=C1CCNCC1 YH00798 [1,0,0,1,0,0|2,0,0]=4 456 B7R1.3 O=C1CCOCC1 XJ5024 [1,0,0,1,0,0|2,0,0]=4 457 B7R1.3 O=C1COCCN1 LQ0428 [1,0,0,1,0,0|1,0,1]=4 458 B7R1.3 O=C1COCCO1 HL2425 [1,0,0,1,0,0|1,0,1]=4 459 B7R1.3 O=C1NCCCO1 YH05298 [1,0,0,1,0,0|1,0,1]=4 460 B7R1.3 O=C1OCCCO1 XJ2200 [1,0,0,1,0,0|1,0,1]=4 461 B7R1.10 COC1CC(=O)C1 YH53549 [1,0,0,1,0,0|2,0,0]=4 462 B7R1.18 O=C(Cl)C1CCC1 HL2843 [1,0,0,1,0,0|1,0,1]=4 463 B7R1.18 O=C(O)C1CCC1 LT4667 [1,0,0,1,0,0|0,0,1]=3 464 B7R1.18 O=C(O)C1CCO1 YH90563 [1,0,0,1,0,0|0,0,2]=4 465 B7R1.18 O=C(O)C1CNC1 RT5032 [1,0,0,1,0,0|1,0,0]=3 466 B7R1.18 O=C(O)C1CNC1 YH21684 [1,0,0,1,0,0|1,0,0]=3 467 B7R1.18 O=C(O)[C@@H]1CCN1 RT5004 [1,0,0,1,0,0|1,0,1]=4 468 B7R1.20 O=C(O)CC1CC1 LQ2859 [1,0,0,1,0,0|0,0,1]=3 469 B9R1.35 CC1CC[C@@H](C(=O)O)N1 YH93916 [0,0,0,1,0,1|1,0,1]=4 470 B9R1.35 CC1NC(C(=O)O)CS1 RT15646 [0,0,0,1,0,1|1,0,1]=4 471 B9R1.35 NC(=O)[C@@H]1CCC(=O)N1 YH38378 [0,0,0,1,0,1|2,0,0]=4 472 B9R1.35 NC1=NC(C(=O)O)CS1 RT3947 [0,0,0,1,0,1|2,0,0]=4 473 B9R1.35 NC1=NC(C(=O)O)CS1 RT3949 [0,0,0,1,0,1|2,0,0]=4 474 B9R1.35 NC1=NC(C(=O)O)CS1 RT4384 [0,0,0,1,0,1|2,0,0]=4 475 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 YH45929 [0,0,0,1,0,1|1,0,1]=4 476 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 JZ0404 [0,0,0,1,0,1|0,0,2]=4 477 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 LQ3156 [0,0,0,1,0,1|1,0,1]=4 478 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 LT1116 [0,0,0,1,0,1|1,0,1]=4 479 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 LT1117 [0,0,0,1,0,1|0,0,2]=4 480 B9R1.35 O=C(O)[C@@H]1C[C@H](S)CN1 YH39572 [0,0,0,1,0,1|0,1,1]=4 481 B9R1.35 O=C(O)[C@H]1C[C@@H](F)CN1 LT1114 [0,0,0,1,0,1|1,0,1]=4 482 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 LQ2269 [0,0,0,1,0,1|0,0,2]=4 483 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 YH18351 [0,0,0,1,0,1|0,0,2]=4 484 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 HL2541 [0,0,0,1,0,1|0,0,2]=4 485 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 LL2236 [0,0,0,1,0,1|0,0,2]=4 486 B9R1.35 O=C1C=C(C(=O)O)CC1 LX3058 [0,0,0,1,0,1|0,0,1]=3 487 B9R1.35 O=C1CCC(C(=O)O)C1 XJ0255 [0,0,0,1,0,1|0,0,0]=2 488 B9R1.35 O=C1CCC(C(=O)O)N1 JZ1425 [0,0,0,1,0,1|1,0,0]=3 489 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 JZ1638 [0,0,0,1,0,1|1,0,0]=3 490 B9R1.35 O=C1CC[C@@H](C(=O)[O-])N1 LQ4650 [0,0,0,1,0,1|1,0,1]=4 491 B9R1.35 O=C1CC[C@H](C(=O)O)N1 JZ1444 [0,0,0,1,0,1|1,0,0]=3 492 B9R1.35 O=C1CC[C@H](C(=O)O)O1 YH05861 [0,0,0,1,0,1|1,0,0]=3 493 B9R1.35 O=C1CC[C@H](C(=O)O)O1 YH46331 [0,0,0,1,0,1|1,0,0]=3 494 B9R1.53 CC(=O)OC1CC(=O)N1 LQ4610 [0,0,0,1,0,1|1,0,0]=3 495 B9R1.66 CC1(O)CCOC(=O)C1 HL0327 [0,0,0,1,0,1|1,0,1]=4 496 B9R1.85 O=C(O)COCC1CC1 RT17500 [0,0,0,1,0,1|1,0,1]=4 497 B9R1.161 O=C([O-])[C@H]1O[C@H]1C(=O)[O-] RT17531 [0,0,0,1,0,1|1,0,1]=4 498 B9R1.10 O=C1CCS(=O)(=O)CC1 LX3020 [0,1,0,1,0,0|1,0,1]=4 499 B9R1.86 O=C(O)CC1CC1CS RT19795 [0,1,0,1,0,0|0,1,1]=4 500 B9R1.147 CC1(CCC(=O)O)N=N1 RT13353 [0,1,0,1,0,0|1,0,1]=4 501 B9R1.112 N[C@H](CC1CC1)C(=O)O YH28806 [0,1,0,1,0,0|1,0,1]=4 502 B5R0.5 C=C(Br)C(=O)O LQ3418 [0,0,0,0,2,0|1,0,1]=4 503 B5R0.5 C=C(C)C(=O)Cl HL0545 [0,0,0,0,2,0|2,0,0]=4 504 B5R0.5 C=C(C)C(=O)O XJ0087 [0,0,0,0,2,0|1,0,0]=3 505 B5R0.5 C=C(C)C(=O)[O-] LQ1630 [0,0,0,0,2,0|1,0,1]=4 506 B5R0.5 C=C(C)C(C)=O LQ1438 [0,0,0,0,2,0|2,0,0]=4 507 B5R0.5 C=C(F)C(=O)O YH01395 [0,0,0,0,2,0|1,0,1]=4 508 B5R0.5 CC(=O)C(=O)[O-] JZ2145 [0,0,0,0,2,0|0,0,1]=3 509 B5R0.5 CC(=O)C(=O)[O-] LQ4156 [0,0,0,0,2,0|0,0,1]=3 510 B5R0.5 CC(=O)C(=O)[O-] RT0509 [0,0,0,0,2,0|0,0,1]=3 511 B5R0.5 CC(=O)C(C)=O RT1203 [0,0,0,0,2,0|1,0,0]=3 512 B5R0.5 CC(Br)C(=O)O LQ1147 [0,0,0,0,2,0|1,0,1]=4 513 B5R0.5 C[C@@H](Cl)C(=O)O XJ3332 [0,0,0,0,2,0|1,0,1]=4 514 B5R0.5 C[C@H](N)C(=O)O JZ0471 [0,0,0,0,2,0|1,0,1]=4 515 B5R0.5 C[C@H](O)C(=O)O XJ1388 [0,0,0,0,2,0|0,0,2]=4 516 B5R0.5 NC(=O)C(=O)[O-] LL0996 [0,0,0,0,2,0|1,0,1]=4 517 B5R0.5 NC(=O)C(N)=O LQ0860 [0,0,0,0,2,0|2,0,0]=4 518 B5R0.5 O=C(Cl)C(=O)Cl LT7271 [0,0,0,0,2,0|2,0,0]=4 519 B5R0.5 O=C(O)C(=O)O HL1923 [0,0,0,0,2,0|1,0,0]=3 520 B5R0.5 O=C(O)C(=O)O RT0368 [0,0,0,0,2,0|1,0,0]=3 521 B5R0.5 O=C([O-])C(=O)O LQ0525 [0,0,0,0,2,0|1,0,0]=3 522 B5R0.5 O=C([O-])C(=O)[O-] HL1988 [0,0,0,0,2,0|1,0,1]=4 523 B5R0.5 O=C([O-])C(=O)[O-] HL1989 [0,0,0,0,2,0|1,0,1]=4 524 B5R0.5 O=C([O-])C(=O)[O-] HL3013 [0,0,0,0,2,0|1,0,1]=4 525 B5R0.5 O=C([O-])C(=O)[O-] JZ2184 [0,0,0,0,2,0|1,0,1]=4 526 B5R0.5 O=C([O-])C(=O)[O-] JZ2815 [0,0,0,0,2,0|1,0,1]=4 527 B5R0.5 O=C([O-])C(=O)[O-] JZ2832 [0,0,0,0,2,0|1,0,1]=4 528 B5R0.5 O=C([O-])C(=O)[O-] JZ2876 [0,0,0,0,2,0|1,0,1]=4 529 B5R0.5 O=C([O-])C(=O)[O-] JZ3710 [0,0,0,0,2,0|1,0,1]=4 530 B5R0.5 O=C([O-])C(=O)[O-] JZ4074 [0,0,0,0,2,0|1,0,1]=4 531 B5R0.5 O=C([O-])C(=O)[O-] LQ1067 [0,0,0,0,2,0|1,0,1]=4 532 B5R0.5 O=C([O-])C(=O)[O-] LQ1440 [0,0,0,0,2,0|1,0,1]=4 533 B5R0.5 O=C([O-])C(=O)[O-] LQ1441 [0,0,0,0,2,0|1,0,1]=4 534 B5R0.5 O=C([O-])C(=O)[O-] LQ1442 [0,0,0,0,2,0|1,0,1]=4 535 B5R0.5 O=C([O-])C(=O)[O-] LQ1443 [0,0,0,0,2,0|1,0,1]=4 536 B5R0.5 O=C([O-])C(=O)[O-] LQ1444 [0,0,0,0,2,0|1,0,1]=4 537 B5R0.5 O=C([O-])C(=O)[O-] LQ1445 [0,0,0,0,2,0|1,0,1]=4 538 B5R0.5 O=C([O-])C(=O)[O-] LQ2603 [0,0,0,0,2,0|1,0,1]=4 539 B5R0.5 O=C([O-])C(=O)[O-] LQ2980 [0,0,0,0,2,0|1,0,1]=4 540 B5R0.5 O=C([O-])C(=O)[O-] LQ3018 [0,0,0,0,2,0|1,0,1]=4 541 B5R0.5 O=C([O-])C(=O)[O-] LQ5508 [0,0,0,0,2,0|1,0,1]=4 542 B5R0.5 O=C([O-])C(=O)[O-] LT4010 [0,0,0,0,2,0|1,0,1]=4 543 B5R0.5 O=C([O-])C(=O)[O-] XJ1559 [0,0,0,0,2,0|1,0,1]=4 544 B5R0.5 O=C([O-])C(=O)[O-] XJ4019 [0,0,0,0,2,0|1,0,1]=4 545 B9R0.55 CC(=O)NCCCC(=O)O XJ2382 [0,0,0,0,0,2|0,0,0]=2 546 B9R0.55 NC(=O)CCCCC(N)=O HL0293 [0,0,0,0,0,2|2,0,0]=4 547 B9R0.55 O=C(Cl)CCCCC(=O)Cl XJ0397 [0,0,0,0,0,2|2,0,0]=4 548 B9R0.55 O=C(O)CCCCC(=O)O LQ4458 [0,0,0,0,0,2|1,0,0]=3 549 B9R0.55 O=C(O)CCCCC(=O)O RT17669 [0,0,0,0,0,2|1,0,0]=3 550 B9R0.55 O=C([O-])CCCCC(=O)[O-] JZ5289 [0,0,0,0,0,2|1,0,1]=4 551 B9R0.55 O=C([O-])CCCCC(=O)[O-] LT4846 [0,0,0,0,0,2|1,0,1]=4