0 B7R0.6 C=C(C)CCC(=C)C HL0259 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.6 CC(=O)CCC(=O)O RT1110 [0,0,0,0,0,0|1,0,1]=2 2 B7R0.6 CC(=O)CCC(C)=O LL0405 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.6 CC(=O)CCC(C)C LL0404 [0,0,0,0,0,0|1,0,2]=3 4 B7R0.6 CC(=O)CNC(C)=O YH65583 [0,0,0,0,0,0|3,0,0]=3 5 B7R0.6 CC(=O)NCC(=O)O LT7370 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.6 CC(=O)NCC(N)=O JZ2078 [0,0,0,0,0,0|3,0,0]=3 7 B7R0.6 CC(=O)OCC(=O)Cl LT1689 [0,0,0,0,0,0|3,0,0]=3 8 B7R0.6 CC(=O)SCC(=O)O RT19781 [0,0,0,0,0,0|2,0,0]=2 9 B7R0.6 CC(=O)\C=C\C(=O)O JZ2572 [0,0,0,0,0,0|1,0,1]=2 10 B7R0.6 CC(=O)\C=C\C(=O)O YH65778 [0,0,0,0,0,0|1,0,1]=2 11 B7R0.6 CC(=O)\C=C\C(C)C LQ2825 [0,0,0,0,0,0|1,0,2]=3 12 B7R0.6 CC(=O)\C=C\N(C)C RT1440 [0,0,0,0,0,0|2,0,1]=3 13 B7R0.6 CC(C)=CC=C(C)C XJ1337 [0,0,0,0,0,0|2,0,1]=3 14 B7R0.6 CC(C)=NNC(N)=S LT3695 [0,0,0,0,0,0|3,1,0]=4 15 B7R0.6 CC(C)CCC(=O)O XJ1215 [0,0,0,0,0,0|0,0,2]=2 16 B7R0.6 CC(C)CCC(C)O HL0260 [0,0,0,0,0,0|1,0,3]=4 17 B7R0.6 CC(C)CNC(N)=O RT15753 [0,0,0,0,0,0|2,0,2]=4 18 B7R0.6 CC(C)COC(=O)Cl XJ0965 [0,0,0,0,0,0|2,0,2]=4 19 B7R0.6 CC(Cl)\C=C\C(=O)Cl RT17663 [0,0,0,0,0,0|2,0,2]=4 20 B7R0.6 C[S+](C)CCC(=O)O RT0388 [0,0,0,0,0,0|1,0,1]=2 21 B7R0.6 C[S+](C)CCC(=O)[O-] LQ3247 [0,0,0,0,0,0|1,0,2]=3 22 B7R0.6 N=C(N)NCC(=O)O JZ1558 [0,0,0,0,0,0|3,0,0]=3 23 B7R0.6 NC(=O)CCC(=O)O JZ4062 [0,0,0,0,0,0|2,0,1]=3 24 B7R0.6 NC(=O)\C=C/C(=O)O LQ1029 [0,0,0,0,0,0|2,0,1]=3 25 B7R0.6 O=C(O)CCC(=O)O LL0407 [0,0,0,0,0,0|2,0,1]=3 26 B7R0.6 O=C(O)CCC(=O)O XJ4835 [0,0,0,0,0,0|2,0,1]=3 27 B7R0.6 O=C(O)CC[N+](=O)[O-] XJ0882 [0,0,0,0,0,0|3,0,1]=4 28 B7R0.6 O=C([O-])C#CC(=O)O LQ1518 [0,0,0,0,0,0|2,0,2]=4 29 B7R0.6 O=C([O-])CCC(=O)[O-] JZ2883 [0,0,0,0,0,0|2,0,2]=4 30 B7R0.6 O=C([O-])CCC(=O)[O-] LQ3859 [0,0,0,0,0,0|2,0,2]=4 31 B7R0.6 O=C([O-])\C=C\C(=O)O LQ3341 [0,0,0,0,0,0|2,0,1]=3 32 B7R0.6 OC(=O)\C=C\C(=O)O JZ1539 [0,0,0,0,0,0|2,0,1]=3 33 B6R0.4 C=CCCC(=O)O YH08846 [1,0,0,0,0,0|0,0,2]=3 34 B6R0.4 C=CCCC(C)=O LQ0437 [1,0,0,0,0,0|1,0,2]=4 35 B6R0.4 C=CCCC(C)C JZ2300 [1,0,0,0,0,0|1,0,2]=4 36 B6R0.4 C=CCOC(C)=O HL0108 [1,0,0,0,0,0|3,0,0]=4 37 B6R0.4 C=C\C=C\C(=O)O RT1128 [1,0,0,0,0,0|0,0,2]=3 38 B6R0.4 CC#CCC(=O)O RT17532 [1,0,0,0,0,0|0,0,2]=3 39 B6R0.4 CC(C)=CCCBr HL2172 [1,0,0,0,0,0|1,0,1]=3 40 B6R0.4 CC(C)CCC=O RT0502 [1,0,0,0,0,0|0,0,2]=3 41 B6R0.4 CC(C)COC=O XJ0953 [1,0,0,0,0,0|1,0,2]=4 42 B6R0.4 CC(C)OCCO LQ0441 [1,0,0,0,0,0|1,0,2]=4 43 B6R0.4 CCC#CC(=O)O RT17589 [1,0,0,0,0,0|0,0,3]=4 44 B6R0.4 CCCCC(=O)[O-] RT0478 [1,0,0,0,0,0|0,0,3]=4 45 B6R0.4 CCCCC(N)=O HL0242 [1,0,0,0,0,0|1,0,2]=4 46 B6R0.4 CCOCC(=O)Cl JZ4848 [1,0,0,0,0,0|2,0,1]=4 47 B6R0.4 CN(C)CCCO LT2968 [1,0,0,0,0,0|1,0,2]=4 48 B6R0.4 COCCC(=O)O LQ2190 [1,0,0,0,0,0|1,0,1]=3 49 B6R0.4 CO\C=C\C(C)=O LQ2718 [1,0,0,0,0,0|2,0,1]=4 50 B6R0.4 CSCCC(=O)Cl XJ3231 [1,0,0,0,0,0|2,0,1]=4 51 B6R0.4 CSCCC(C)=O LT2666 [1,0,0,0,0,0|2,0,1]=4 52 B6R0.4 NCCCC(=O)O CJ3094 [1,0,0,0,0,0|1,0,2]=4 53 B6R0.4 O=C(O)CCCBr JZ2086 [1,0,0,0,0,0|1,0,2]=4 54 B6R0.4 O=C(O)CCCS RT19786 [1,0,0,0,0,0|1,0,2]=4 55 B6R0.4 O=C(O)\C=C\CBr LT3163 [1,0,0,0,0,0|1,0,2]=4 56 B6R0.4 O=C(O)\C=C\CCl YH66283 [1,0,0,0,0,0|1,0,2]=4 57 B6R0.4 O=C(O)\C=C\CO RT13448 [1,0,0,0,0,0|1,0,2]=4 58 B6R0.4 O=CNCC(=O)O HL2274 [1,0,0,0,0,0|2,0,0]=3 59 B8R0.9 C=CC(=O)CCC(=O)O RT1271 [0,1,0,0,0,0|1,0,2]=4 60 B8R0.9 C=CC(=O)COC(C)=O RT17537 [0,1,0,0,0,0|3,0,0]=4 61 B8R0.9 C=C\C(C)=C\CC(=C)C LT4353 [0,1,0,0,0,0|2,0,1]=4 62 B8R0.9 CCC(=O)NCC(=O)O RT16860 [0,1,0,0,0,0|2,0,0]=3 63 B8R0.9 CN(CCC(=O)O)N=O RT17946 [0,1,0,0,0,0|2,0,1]=4 64 B8R0.9 CNC(=O)\C=C/C(=O)O JZ3047 [0,1,0,0,0,0|1,0,1]=3 65 B8R0.9 COC(=O)CCC(=O)O LQ2566 [0,1,0,0,0,0|1,0,1]=3 66 B8R0.9 COC(=O)CNC(C)=O RT4975 [0,1,0,0,0,0|2,0,0]=3 67 B8R0.9 COC(=O)COC(=O)[O-] LT5321 [0,1,0,0,0,0|3,0,0]=4 68 B8R0.9 COC(=O)\C=C/C(=O)O HL2437 [0,1,0,0,0,0|1,0,1]=3 69 B8R0.9 NCC(=O)CCC(=O)O LQ2887 [0,1,0,0,0,0|1,0,1]=3 70 B8R0.9 NCC(=O)CCC(=O)O YH23463 [0,1,0,0,0,0|1,0,1]=3 71 B8R0.9 NCC(=O)NCC(=O)O LT7835 [0,1,0,0,0,0|2,0,0]=3 72 B8R0.9 O=C(O)CNC(=O)CCl LQ3064 [0,1,0,0,0,0|2,0,0]=3 73 B8R0.23 C(C(=O)O)=C(/C)C(=O)O XJ0826 [0,1,0,0,0,0|2,0,1]=4 74 B8R0.23 C=C(CC(=O)O)C(=O)O LT3976 [0,1,0,0,0,0|2,0,0]=3 75 B8R0.23 C=C(CN(C)C)C(=O)O RT17687 [0,1,0,0,0,0|1,0,2]=4 76 B8R0.23 CC(=O)CC(O)C(=O)O LX2390 [0,1,0,0,0,0|1,0,1]=3 77 B8R0.23 CC(=O)N[C@@H](C)C(=O)O JZ0415 [0,1,0,0,0,0|2,0,0]=3 78 B8R0.23 CC(C)CC(O)C(=O)O XJ0828 [0,1,0,0,0,0|0,0,2]=3 79 B8R0.23 CC(C)C[C@H](N)C(=O)O JZ0522 [0,1,0,0,0,0|0,0,2]=3 80 B8R0.23 CC(C)C[C@H](N)C(N)=O LQ3425 [0,1,0,0,0,0|1,0,2]=4 81 B8R0.23 CC(C)[C@@H](N)CC(=O)O YH59764 [0,1,0,0,0,0|0,0,2]=3 82 B8R0.23 CC(C)[C@H](N)CC(=O)O YH17525 [0,1,0,0,0,0|0,0,2]=3 83 B8R0.23 CN(C)C(=N)CC(=N)N RT0528 [0,1,0,0,0,0|3,0,0]=4 84 B8R0.23 CN(CC(=O)O)C(=N)N XJ4310 [0,1,0,0,0,0|3,0,0]=4 85 B8R0.23 C\C(=C/C(=O)O)C(=O)O XJ0827 [0,1,0,0,0,0|2,0,1]=4 86 B8R0.23 NC(=O)C[C@H](N)C(=O)O RT5722 [0,1,0,0,0,0|2,0,1]=4 87 B8R0.23 N[C@@H](CC(=O)O)C(=O)O JZ0472 [0,1,0,0,0,0|2,0,1]=4 88 B8R0.23 N[C@@H](CC(=O)O)C(=O)O XJ4847 [0,1,0,0,0,0|2,0,1]=4 89 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] JZ1649 [0,1,0,0,0,0|2,0,1]=4 90 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] RT5670 [0,1,0,0,0,0|2,0,1]=4 91 B8R0.23 N[C@H](CC(=O)O)C(=O)O LT4741 [0,1,0,0,0,0|2,0,1]=4 92 B8R0.23 N[C@H](CC(=O)O)C(=O)O LT4742 [0,1,0,0,0,0|2,0,1]=4 93 B8R0.23 O=C(O)CC(=O)C(=O)O HL1642 [0,1,0,0,0,0|2,0,0]=3 94 B8R0.23 O=C(O)CC(Br)C(=O)O YH66195 [0,1,0,0,0,0|2,0,1]=4 95 B8R0.23 O=C(O)CC(O)C(=O)O LQ1204 [0,1,0,0,0,0|2,0,1]=4 96 B8R0.23 O=C(O)CC(O)C(=O)[O-] LQ2731 [0,1,0,0,0,0|2,0,1]=4 97 B8R0.23 O=C(O)CC(O)C(=O)[O-] LQ3990 [0,1,0,0,0,0|2,0,1]=4 98 B8R0.23 O=C(O)C[C@@H](O)C(=O)O JZ4025 [0,1,0,0,0,0|2,0,1]=4 99 B8R0.23 O=C(O)C[C@@H](O)C(=O)O LT6415 [0,1,0,0,0,0|2,0,1]=4 100 B8R0.23 O=C(O)C[C@H](O)C(=O)O JZ1578 [0,1,0,0,0,0|2,0,1]=4 101 B8R0.29 CC(=O)NCP(=O)(O)O RT16319 [0,1,0,0,0,0|3,0,0]=4 102 B8R0.29 CS(=O)(=O)SCC(=O)O RT17796 [0,1,0,0,0,0|3,0,0]=4 103 B8R0.29 C[Si](C)(C)CCC(=O)[O-] RT1133 [0,1,0,0,0,0|0,1,2]=4 104 B8R1.3 CC1=CC=C(O)C=N1 HL0641 [0,0,0,1,0,0|2,0,1]=4 105 B8R1.3 CC1=CCC(=O)CC1 RT16462 [0,0,0,1,0,0|1,0,0]=2 106 B8R1.3 CC1=CN=C(O)C=C1 LT3568 [0,0,0,1,0,0|1,0,2]=4 107 B8R1.3 CC1=NC=C(O)C=C1 YH65665 [0,0,0,1,0,0|2,0,1]=4 108 B8R1.3 CC1CCC(=O)CC1 HL0070 [0,0,0,1,0,0|1,0,2]=4 109 B8R1.3 CN1CCC(=O)CC1 RT15013 [0,0,0,1,0,0|2,0,1]=4 110 B8R1.3 O=C1CCC(=O)CC1 JZ4052 [0,0,0,1,0,0|2,0,1]=4 111 B8R1.3 O=C1CCC(=O)NC1 YH04988 [0,0,0,1,0,0|2,0,1]=4 112 B8R1.23 C[C@H]1C[C@H](C(=O)O)C1 YH91894 [0,0,0,1,0,0|0,0,2]=3 113 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 YH65895 [0,0,0,1,0,0|1,0,2]=4 114 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 YH65914 [0,0,0,1,0,0|1,0,2]=4 115 B8R1.23 O=C1CC(C(=O)O)C1 XJ4733 [0,0,0,1,0,0|1,0,1]=3 116 B8R1.51 CC1(C)COC(=O)O1 RT14540 [0,0,0,1,0,0|1,0,2]=4 117 B8R1.51 CC1=CCS(=O)(=O)C1 JZ4464 [0,0,0,1,0,0|1,0,1]=3 118 B8R1.77 [C@H]1(C(N)=O)CC1(C)C YH17484 [0,0,0,1,0,0|1,0,2]=4 119 B6R0.2 CC(=O)CC(=O)[O-] LQ2436 [0,0,0,0,1,0|1,0,1]=3 120 B6R0.2 CC(=O)CC(C)=O LQ3994 [0,0,0,0,1,0|2,0,0]=3 121 B6R0.2 CC(=O)CC(C)=O XJ0505 [0,0,0,0,1,0|2,0,0]=3 122 B6R0.2 CC(=O)CC(C)C LQ0378 [0,0,0,0,1,0|1,0,1]=3 123 B6R0.2 CC(=O)NC(C)=O XJ1199 [0,0,0,0,1,0|3,0,0]=4 124 B6R0.2 CC(=O)NC(N)=O HL0091 [0,0,0,0,1,0|3,0,0]=4 125 B6R0.2 CC(=O)OC(C)C LQ0385 [0,0,0,0,1,0|2,0,1]=4 126 B6R0.2 CC(=O)\C=C(/C)N XJ1576 [0,0,0,0,1,0|2,0,0]=3 127 B6R0.2 CC(=O)\C=C(/C)[O-] LL2811 [0,0,0,0,1,0|2,0,0]=3 128 B6R0.2 CC(=O)\C=C(\C)[O-] JZ5312 [0,0,0,0,1,0|2,0,0]=3 129 B6R0.2 CC(=O)\C=C(\C)[O-] LL1065 [0,0,0,0,1,0|2,0,0]=3 130 B6R0.2 CC(=O)\C=C(\C)[O-] LQ3492 [0,0,0,0,1,0|2,0,0]=3 131 B6R0.2 CC(=O)\C=C(\C)[O-] XJ4055 [0,0,0,0,1,0|2,0,0]=3 132 B6R0.2 CC(=O)\C=C(\C)[O-] XJ4174 [0,0,0,0,1,0|2,0,0]=3 133 B6R0.2 CC(Br)CC(=O)O JZ2085 [0,0,0,0,1,0|1,0,1]=3 134 B6R0.2 CC(C)=CC(=O)O XJ0940 [0,0,0,0,1,0|0,0,0]=1 135 B6R0.2 CC(C)CB(O)O XJ6479 [0,0,0,0,1,0|1,0,2]=4 136 B6R0.2 CC(C)CC(=O)O XJ0871 [0,0,0,0,1,0|0,0,1]=2 137 B6R0.2 CC(C)CC(N)=O XJ0939 [0,0,0,0,1,0|1,0,1]=3 138 B6R0.2 CC(C)C[C@H](C)O JZ4964 [0,0,0,0,1,0|1,0,2]=4 139 B6R0.2 CC(C)OC(=O)Cl LQ0387 [0,0,0,0,1,0|2,0,1]=4 140 B6R0.2 CC(N)CC(=O)O JZ1398 [0,0,0,0,1,0|1,0,1]=3 141 B6R0.2 CC(O)CC(=O)O LL0657 [0,0,0,0,1,0|1,0,1]=3 142 B6R0.2 CC(O)CC(=O)[O-] LQ0611 [0,0,0,0,1,0|1,0,2]=4 143 B6R0.2 CC(O)CC(=O)[O-] YH53256 [0,0,0,0,1,0|1,0,2]=4 144 B6R0.2 CN(C)CC(=O)Cl CJ3040 [0,0,0,0,1,0|2,0,0]=3 145 B6R0.2 C[C@@H](N)CC(=O)O HL2631 [0,0,0,0,1,0|1,0,1]=3 146 B6R0.2 C[C@H](N)CC(=O)O HL2630 [0,0,0,0,1,0|1,0,1]=3 147 B6R0.2 C[C@H](N)CC(=O)O LQ5428 [0,0,0,0,1,0|1,0,1]=3 148 B6R0.2 C[C@H](N)CC(=O)O YH57972 [0,0,0,0,1,0|1,0,1]=3 149 B6R0.2 C[C@H](N)CC(=O)O YH66623 [0,0,0,0,1,0|1,0,1]=3 150 B6R0.2 C[C@H](O)CN(C)C YH05901 [0,0,0,0,1,0|2,0,1]=4 151 B6R0.2 C[S+](C)CC(=O)[O-] LQ2769 [0,0,0,0,1,0|1,0,1]=3 152 B6R0.2 N=C(N)CC(N)=O LT4121 [0,0,0,0,1,0|3,0,0]=4 153 B6R0.2 O=C(Cl)CC(=O)Cl HL0977 [0,0,0,0,1,0|3,0,0]=4 154 B6R0.2 O=C(O)C[N+](=O)[O-] YH10730 [0,0,0,0,1,0|3,0,0]=4 155 B6R0.2 O=C([O-])CC(=O)[O-] XJ0592 [0,0,0,0,1,0|2,0,1]=4 156 B8R0.28 C=C(C)CCOC(C)=O LQ2782 [0,0,0,0,0,1|1,0,2]=4 157 B8R0.28 CC(=O)CCCC(=O)O LQ2357 [0,0,0,0,0,1|1,0,1]=3 158 B8R0.28 CC(=O)NCCC(=O)O XJ2381 [0,0,0,0,0,1|1,0,1]=3 159 B8R0.28 CC(=O)NCCC(C)C YH32371 [0,0,0,0,0,1|1,0,2]=4 160 B8R0.28 CC(=O)SCC=C(C)C RT19804 [0,0,0,0,0,1|1,0,0]=2 161 B8R0.28 CC(=O)SCCC(=O)O RT16513 [0,0,0,0,0,1|1,0,1]=3 162 B8R0.28 CC(C)=NOCC(=O)O RT0106 [0,0,0,0,0,1|1,0,0]=2 163 B8R0.28 CC(C)CCCC(=O)O HL0282 [0,0,0,0,0,1|0,0,2]=3 164 B8R0.28 CC(C)C\C=C\C(=O)O RT1138 [0,0,0,0,0,1|0,0,2]=3 165 B8R0.28 CC(O)CCCC(=O)O RT0557 [0,0,0,0,0,1|1,0,2]=4 166 B8R0.28 CN(C)CCCC(=O)O HL4424 [0,0,0,0,0,1|1,0,1]=3 167 B8R0.28 CN(C)C\C=C\C(=O)O RT4916 [0,0,0,0,0,1|1,0,1]=3 168 B8R0.28 NC(=O)NCCC(=O)O RT5605 [0,0,0,0,0,1|2,0,1]=4 169 B8R0.28 NC(=[NH2+])SCCC(=O)O HL2976 [0,0,0,0,0,1|2,0,1]=4 170 B8R0.28 O=C(O)CNCC(=O)O HL1558 [0,0,0,0,0,1|2,0,1]=4 171 B8R0.28 O=C(O)CSCC(=O)O HL1472 [0,0,0,0,0,1|2,0,1]=4 172 B8R0.28 O=C(O)\C=C\CC(=O)O RT17597 [0,0,0,0,0,1|2,0,0]=3 173 B8R0.28 O=C([O-])\C=C\CC(=O)[O-] RT1137 [0,0,0,0,0,1|2,0,1]=4 174 B5R0.1 C(Cl)CC(=O)O CJ2142 [2,0,0,0,0,0|1,0,1]=4 175 B5R0.1 C=CCC(C)C LQ1324 [2,0,0,0,0,0|1,0,1]=4 176 B5R0.1 C=CCC(C)O XJ1184 [2,0,0,0,0,0|1,0,1]=4 177 B5R0.1 C=CCC(N)=O RT17513 [2,0,0,0,0,0|1,0,0]=3 178 B5R0.1 C=CCN(C)C JZ1867 [2,0,0,0,0,0|2,0,0]=4 179 B5R0.1 C=COC(C)=O LQ0375 [2,0,0,0,0,0|2,0,0]=4 180 B5R0.1 C=COC(C)=O LQ4456 [2,0,0,0,0,0|2,0,0]=4 181 B5R0.1 C=COC(C)=O XJ3468 [2,0,0,0,0,0|2,0,0]=4 182 B5R0.1 C=COC(N)=O RT4835 [2,0,0,0,0,0|2,0,0]=4 183 B5R0.1 CC(=O)CC=O XJ1186 [2,0,0,0,0,0|1,0,0]=3 184 B5R0.1 CC(=O)\C=N\O LT6064 [2,0,0,0,0,0|2,0,0]=4 185 B5R0.1 CC(C)=CCBr YH91045 [2,0,0,0,0,0|1,0,0]=3 186 B5R0.1 CC(C)=CCN YH33589 [2,0,0,0,0,0|1,0,0]=3 187 B5R0.1 CC(C)=CCO LT3091 [2,0,0,0,0,0|0,0,0]=2 188 B5R0.1 CC(C)OC=O XJ1196 [2,0,0,0,0,0|1,0,1]=4 189 B5R0.1 CC(O)CC=O HL1375 [2,0,0,0,0,0|1,0,1]=4 190 B5R0.1 CCCC(=O)[O-] XJ2982 [2,0,0,0,0,0|0,0,2]=4 191 B5R0.1 CCCC(N)=O XJ0937 [2,0,0,0,0,0|1,0,1]=4 192 B5R0.1 CCOC(=O)O XJ1147 [2,0,0,0,0,0|1,0,1]=4 193 B5R0.1 CN(C)CCO HL1383 [2,0,0,0,0,0|1,0,1]=4 194 B5R0.1 CNCC(=O)O JZ4055 [2,0,0,0,0,0|1,0,0]=3 195 B5R0.1 CNCC(=O)O RT0428 [2,0,0,0,0,0|1,0,0]=3 196 B5R0.1 CNCC(=O)[O-] JZ1762 [2,0,0,0,0,0|1,0,1]=4 197 B5R0.1 COCC(C)=O LT7464 [2,0,0,0,0,0|2,0,0]=4 198 B5R0.1 CSCC(=O)O XJ2185 [2,0,0,0,0,0|1,0,0]=3 199 B5R0.1 C\C(Cl)=C\CCl LQ1508 [2,0,0,0,0,0|2,0,0]=4 200 B5R0.1 C\C(Cl)=C\CO RT17544 [2,0,0,0,0,0|1,0,0]=3 201 B5R0.1 C\C(I)=C/CO RT17534 [2,0,0,0,0,0|1,0,0]=3 202 B5R0.1 C\C=C\C(=O)Cl XJ1187 [2,0,0,0,0,0|1,0,0]=3 203 B5R0.1 C\C=C\C(=O)O HL1378 [2,0,0,0,0,0|0,0,0]=2 204 B5R0.1 C\C=C\C(N)=O RT17596 [2,0,0,0,0,0|1,0,0]=3 205 B5R0.1 NCCC(=O)O JZ0318 [2,0,0,0,0,0|1,0,1]=4 206 B5R0.1 NOCC(=O)O RT0527 [2,0,0,0,0,0|2,0,0]=4 207 B5R0.1 O=C(O)CCBr HL0088 [2,0,0,0,0,0|1,0,1]=4 208 B5R0.1 O=C(O)CCS SY0092 [2,0,0,0,0,0|1,0,1]=4 209 B5R0.2 C=CC\C=C\C HL0119 [2,0,0,0,0,0|1,0,0]=3 210 B5R0.2 C=C\C=C\C=O XJ1340 [2,0,0,0,0,0|0,0,2]=4 211 B5R0.2 COCCC=O YH51649 [2,0,0,0,0,0|1,0,1]=4 212 B5R0.2 CSCCC=O LT3092 [2,0,0,0,0,0|1,0,1]=4 213 B5R0.2 C\C=C\CCC XJ2577 [2,0,0,0,0,0|1,0,1]=4 214 B5R0.2 O=CCCC=O YH11511 [2,0,0,0,0,0|1,0,1]=4 215 B7R0.2 CCC(=O)CC(N)=O YH16677 [1,1,0,0,0,0|1,0,1]=4 216 B7R0.2 CCC(N)CC(=O)O YH66442 [1,1,0,0,0,0|0,0,2]=4 217 B7R0.2 CC[C@@H](N)CC(=O)O YH31614 [1,1,0,0,0,0|0,0,2]=4 218 B7R0.2 CC[C@H](C)CC(=O)O LX2881 [1,1,0,0,0,0|0,0,2]=4 219 B7R0.2 CC[C@H](C)CC(=O)O YH39271 [1,1,0,0,0,0|0,0,2]=4 220 B7R0.2 CC[C@H](N)CC(=O)O YH34687 [1,1,0,0,0,0|0,0,2]=4 221 B7R0.2 CNC(=O)CC(C)=O LQ4229 [1,1,0,0,0,0|2,0,0]=4 222 B7R0.2 COC(=O)CC(=O)Cl YH57814 [1,1,0,0,0,0|2,0,0]=4 223 B7R0.2 COC(=O)CC(C)=O XJ0317 [1,1,0,0,0,0|2,0,0]=4 224 B7R0.3 CCOCC(=O)OC RT17745 [1,1,0,0,0,0|1,0,1]=4 225 B7R0.3 CC\C(C)=C\CCBr JZ5314 [1,1,0,0,0,0|1,0,1]=4 226 B7R0.3 COC(=O)CCC=O YH33690 [1,1,0,0,0,0|1,0,1]=4 227 B7R0.3 COC(=O)CCSC LQ3661 [1,1,0,0,0,0|1,0,1]=4 228 B7R0.3 COCCC(=O)OC LQ2522 [1,1,0,0,0,0|1,0,1]=4 229 B7R0.3 CO\C=C\C(=O)OC HL3008 [1,1,0,0,0,0|1,0,1]=4 230 B7R0.4 C(=O)OCCC(C)C LL0422 [1,1,0,0,0,0|0,0,2]=4 231 B7R0.4 CC(C)=CCSC#N JZ4778 [1,1,0,0,0,0|1,0,1]=4 232 B7R0.4 CC(C)CCCC=O RT0513 [1,1,0,0,0,0|0,0,2]=4 233 B7R0.4 CCC\C=C\C(=O)O JZ4447 [1,1,0,0,0,0|0,0,2]=4 234 B7R0.4 CNCCCC(=O)O RT0333 [1,1,0,0,0,0|0,0,2]=4 235 B7R0.4 COC\C=C\C(=O)O RT17693 [1,1,0,0,0,0|0,0,2]=4 236 B7R0.4 C\C=C\C=C\C(=O)[O-] LQ4414 [1,1,0,0,0,0|0,0,2]=4 237 B7R0.4 C\C=C\CCC(=O)[O-] HL0269 [1,1,0,0,0,0|0,0,1]=3 238 B7R0.4 O=C(O)CCCCBr JZ0370 [1,1,0,0,0,0|0,0,2]=4 239 B7R0.4 O=C(O)CNCCO RT16423 [1,1,0,0,0,0|1,0,1]=4 240 B7R0.5 C=CCC(C)C(=O)O JZ4684 [1,1,0,0,0,0|0,0,2]=4 241 B7R0.5 C=CC[C@H](N)C(=O)O LT7555 [1,1,0,0,0,0|0,0,2]=4 242 B7R0.5 CCCC(C)C(=O)O LL0280 [1,1,0,0,0,0|0,0,2]=4 243 B7R0.5 CCC[C@H](C)C(=O)O RT0270 [1,1,0,0,0,0|0,0,2]=4 244 B7R0.5 CCC[C@H](N)C(=O)O LT7574 [1,1,0,0,0,0|0,0,2]=4 245 B7R0.5 CC\C=C(/C)C(=O)O LT5109 [1,1,0,0,0,0|0,0,2]=4 246 B7R0.5 CNCC(N)C(=O)O RT5659 [1,1,0,0,0,0|1,0,1]=4 247 B7R0.5 COCC(Cl)C(=O)O YH49766 [1,1,0,0,0,0|1,0,1]=4 248 B7R0.5 COCC(N)C(=O)O YH43849 [1,1,0,0,0,0|1,0,1]=4 249 B7R0.5 COC[C@@H](N)C(=O)O HL4811 [1,1,0,0,0,0|1,0,1]=4 250 B7R0.5 COC[C@H](N)C(=O)O XJ5093 [1,1,0,0,0,0|1,0,1]=4 251 B7R0.5 CSCC(C)C(=O)O RT5786 [1,1,0,0,0,0|1,0,1]=4 252 B7R0.5 CSC[C@H](N)C(=O)O JZ4436 [1,1,0,0,0,0|1,0,1]=4 253 B7R0.9 CC(C)(C)CC(=O)Cl XJ3242 [0,1,0,0,1,0|1,0,1]=4 254 B7R0.9 CC(C)(C)CC(=O)O LQ1642 [0,1,0,0,1,0|0,0,1]=3 255 B7R0.9 CC(C)(N)CC(=O)O YH58525 [0,1,0,0,1,0|0,0,1]=3 256 B7R0.9 CS(=O)(=O)CC(=O)O HL2312 [0,1,0,0,1,0|2,0,0]=4 257 B7R0.9 C[As+](C)(C)CC(=O)O RT1085 [0,1,0,0,1,0|1,0,0]=3 258 B7R0.9 C[N+](C)(C)CC(=O)O LT4198 [0,1,0,0,1,0|1,0,0]=3 259 B7R0.9 C[N+](C)(C)CC(=O)[O-] HL1358 [0,1,0,0,1,0|1,0,1]=4 260 B7R0.16 CC(=O)C(C)C(=O)O RT0514 [0,1,0,0,1,0|1,0,0]=3 261 B7R0.16 CC(=O)C(C)C(C)=O LQ1450 [0,1,0,0,1,0|2,0,0]=4 262 B7R0.16 CC(Br)C(Br)C(=O)O JZ3861 [0,1,0,0,1,0|1,0,1]=4 263 B7R0.16 CC(C)C(=O)C(=O)[O-] HL2578 [0,1,0,0,1,0|0,0,2]=4 264 B7R0.16 CC(C)C(Br)C(=O)O LL0997 [0,1,0,0,1,0|0,0,1]=3 265 B7R0.16 CC(C)C(N)C(=O)O JZ1429 [0,1,0,0,1,0|0,0,1]=3 266 B7R0.16 CC(C)C(O)C(=O)O RT0379 [0,1,0,0,1,0|0,0,1]=3 267 B7R0.16 CC(C)[C@@H](N)C(=O)O JZ0470 [0,1,0,0,1,0|0,0,1]=3 268 B7R0.16 CC(C)[C@H](N)C(=O)O JZ0531 [0,1,0,0,1,0|0,0,1]=3 269 B7R0.16 CC(C)[C@H](N)C(=O)O LQ3992 [0,1,0,0,1,0|0,0,1]=3 270 B7R0.16 CC(O)C(C)C(=O)O RT0216 [0,1,0,0,1,0|1,0,1]=4 271 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O JZ1355 [0,1,0,0,1,0|1,0,1]=4 272 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O JZ0528 [0,1,0,0,1,0|1,0,1]=4 273 B7R0.16 C[C@H](O)[C@H](N)C(=O)O LQ4658 [0,1,0,0,1,0|1,0,1]=4 274 B7R0.16 O=C(O)C(Br)C(=O)O RT16218 [0,1,0,0,1,0|2,0,0]=4 275 B7R0.16 O=C(O)C(O)C(=O)O XJ0125 [0,1,0,0,1,0|2,0,0]=4 276 B7R0.16 [C@@H](N)(C(N)=O)C(C)C XJ2373 [0,1,0,0,1,0|1,0,1]=4 277 B9R0.1 C=C\C(C)=C\CC=C(C)C RT1294 [0,1,0,0,0,1|2,0,0]=4 278 B9R0.1 COC(=O)\C=C\CN(C)C RT4829 [0,1,0,0,0,1|1,0,1]=4 279 B9R0.1 O=C(O)CCNC(=O)CBr RT5655 [0,1,0,0,0,1|1,0,1]=4 280 B9R0.7 CC(=O)CC[C@H](N)C(=O)O RT5317 [0,1,0,0,0,1|1,0,1]=4 281 B9R0.7 CC(=O)OC[C@H](N)C(=O)O YH12829 [0,1,0,0,0,1|1,0,1]=4 282 B9R0.7 CC(=O)SC[C@H](C)C(=O)O RT0154 [0,1,0,0,0,1|1,0,1]=4 283 B9R0.7 CC(C)=NOC(C)C(=O)O HL2834 [0,1,0,0,0,1|1,0,0]=3 284 B9R0.7 CC(C)C(=O)NCC(=O)O RT5452 [0,1,0,0,0,1|0,0,1]=3 285 B9R0.7 CC(C)CC[C@@H](N)C(=O)O HL3488 [0,1,0,0,0,1|0,0,2]=4 286 B9R0.7 CC(C)CC[C@H](N)C(=O)O RT5348 [0,1,0,0,0,1|0,0,2]=4 287 B9R0.7 CC(S)C(=O)NCC(=O)O SY0182 [0,1,0,0,0,1|1,0,1]=4 288 B9R0.7 CN(C)C(=O)CCC(=O)O LQ2248 [0,1,0,0,0,1|1,0,0]=3 289 B9R0.7 O=C(O)CCC(=O)C(=O)O LT6568 [0,1,0,0,0,1|2,0,0]=4 290 B9R0.53 CC(=O)CC(=O)OC(C)C XJ0948 [0,1,0,0,0,1|1,0,1]=4 291 B9R0.53 CC(=O)NC(C)CC(=O)O CJ2778 [0,1,0,0,0,1|1,0,1]=4 292 B9R0.53 CC(=O)N\C(C)=C/C(=O)O CJ2905 [0,1,0,0,0,1|1,0,1]=4 293 B9R0.53 CC(=O)N\C(C)=C\C(=O)O LX5186a [0,1,0,0,0,1|1,0,1]=4 294 B9R0.53 CC(C)C[C@H](N)CC(=O)O YH47842 [0,1,0,0,0,1|0,0,2]=4 295 B9R0.53 CN(C)C[C@H](O)CC(=O)O RT1299 [0,1,0,0,0,1|1,0,1]=4 296 B9R0.53 O=C(O)CC(=O)CC(=O)O LT2608 [0,1,0,0,0,1|2,0,0]=4 297 B9R0.23 COC(=O)C(O)CC(=O)O RT1114 [0,2,0,0,0,0|1,0,1]=4 298 B9R0.23 COC(=O)[C@@H](N)CC(=O)O JZ0952 [0,2,0,0,0,0|1,0,1]=4 299 B9R0.23 COC(=O)[C@@H](N)CC(C)C JZ0423 [0,2,0,0,0,0|0,0,2]=4 300 B9R0.23 COC(=O)[C@@H](O)CC(=O)O RT0148 [0,2,0,0,0,0|1,0,1]=4 301 B9R0.23 COC(=O)[C@H](O)CC(=O)O RT0548 [0,2,0,0,0,0|1,0,1]=4 302 B9R0.24 COC(=O)CCC(=O)OC HL1321 [0,2,0,0,0,0|1,0,1]=4 303 B9R0.42 COC(=O)CC(N)C(=O)O JZ1267 [0,2,0,0,0,0|1,0,1]=4 304 B9R0.42 COC(=O)C[C@@H](N)C(=O)O JZ1903 [0,2,0,0,0,0|1,0,1]=4 305 B9R0.48 CCCC(=O)NCC(=O)O RT5454 [0,2,0,0,0,0|2,0,0]=4 306 B9R0.48 CCOC(=O)CCN(C)C LQ4191 [0,2,0,0,0,0|1,0,1]=4 307 B9R0.48 CCOC(=O)CNC(C)=O LQ2002 [0,2,0,0,0,0|2,0,0]=4 308 B9R0.48 CCOC(=O)\C=C/C(=O)O RT18747 [0,2,0,0,0,0|1,0,1]=4 309 B9R0.48 CCOC(=O)\C=C\N(C)C XJ1570 [0,2,0,0,0,0|1,0,1]=4 310 B9R0.48 CCOC(=O)\C=C\N(C)C YH96031 [0,2,0,0,0,0|1,0,1]=4 311 B9R0.64 CC(C)(CO)NCC(=O)O RT1434 [0,2,0,0,0,0|1,0,1]=4 312 B9R0.64 CC(C)=CCC(C)(C)C=O HL0556 [0,2,0,0,0,0|1,0,1]=4 313 B9R0.10 CC(C)(C)[C@H](N)CC(=O)O YH57331 [0,2,0,0,0,0|0,0,2]=4 314 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O JZ1685 [0,2,0,0,0,0|2,0,0]=4 315 B9R0.39 CCC(NC(C)=O)C(=O)O RT4978 [0,2,0,0,0,0|2,0,0]=4 316 B9R0.57 CC(C)(C)C[C@@H](N)C(=O)O YH92132 [0,2,0,0,0,0|0,0,2]=4 317 B9R0.79 CC(C)[C@@H](O)[C@H](N)C(=O)O RT5540 [0,2,0,0,0,0|0,0,2]=4 318 B9R0.79 CC(C)[C@H](O)[C@@H](N)C(=O)O RT5543 [0,2,0,0,0,0|0,0,2]=4 319 B7R1.2 CC1=CC(=O)CC1 HL2331 [1,0,0,1,0,0|0,0,2]=4 320 B7R1.2 CC1=CC=C(C)O1 JZ0985 [1,0,0,1,0,0|1,0,1]=4 321 B7R1.2 CC1=CCC(=O)O1 HL0093 [1,0,0,1,0,0|0,0,0]=2 322 B7R1.2 CC1=CN=C(N)O1 YH54873 [1,0,0,1,0,0|2,0,0]=4 323 B7R1.2 CC1=NNC(=O)C1 LQ0389 [1,0,0,1,0,0|2,0,0]=4 324 B7R1.2 CC1=NNC(=O)O1 YH53438 [1,0,0,1,0,0|2,0,0]=4 325 B7R1.2 CC1CCC(=O)C1 XJ1883 [1,0,0,1,0,0|0,0,2]=4 326 B7R1.2 CN1CCC(=O)C1 XJ6122 [1,0,0,1,0,0|1,0,1]=4 327 B7R1.2 O=C1C=CC(=O)O1 LQ0391 [1,0,0,1,0,0|1,0,1]=4 328 B7R1.2 O=C1C=CC(=O)O1 LT3790 [1,0,0,1,0,0|1,0,1]=4 329 B7R1.2 O=C1CCC(=O)O1 JZ0987 [1,0,0,1,0,0|1,0,1]=4 330 B7R1.2 O=C1COC(=O)C1 XJ2822 [1,0,0,1,0,0|2,0,0]=4 331 B7R1.3 CC1=CCC=CC1 LQ2664 [1,0,0,1,0,0|1,0,0]=3 332 B7R1.3 CC1=CCCCC1 HL0101 [1,0,0,1,0,0|1,0,1]=4 333 B7R1.3 O=C1CC=COC1 YH48326 [1,0,0,1,0,0|2,0,0]=4 334 B7R1.3 O=C1COCCO1 HL2425 [1,0,0,1,0,0|1,0,1]=4 335 B7R1.14 O=S1(=O)CC=CC1 LL0090 [1,0,0,1,0,0|1,0,1]=4 336 B7R1.18 O=C(O)C1CCC1 LT4667 [1,0,0,1,0,0|0,0,2]=4 337 B7R1.18 O=C(O)C1CCO1 YH90563 [1,0,0,1,0,0|1,0,1]=4 338 B7R1.18 O=C(O)C1CNC1 RT5032 [1,0,0,1,0,0|1,0,1]=4 339 B7R1.18 O=C(O)C1CNC1 YH21684 [1,0,0,1,0,0|1,0,1]=4 340 B7R1.18 O=C(O)[C@@H]1CCN1 RT5004 [1,0,0,1,0,0|1,0,1]=4 341 B7R1.20 O=C(O)CC1CC1 LQ2859 [1,0,0,1,0,0|0,0,2]=4 342 B9R1.35 CC1=CC=C(C(=O)O)S1 LQ2018 [0,0,0,1,0,1|1,0,1]=4 343 B9R1.35 CC1=CN=C(C(=O)O)O1 YH02221 [0,0,0,1,0,1|1,0,1]=4 344 B9R1.35 CC1=CN=C(C(=O)O)S1 CJ2740 [0,0,0,1,0,1|1,0,1]=4 345 B9R1.35 CC1=CNC(C(=O)O)=C1 YH42507 [0,0,0,1,0,1|0,0,2]=4 346 B9R1.35 CC1=COC(C(=O)O)=N1 RT15003 [0,0,0,1,0,1|1,0,1]=4 347 B9R1.35 CC1=CSC(C(=O)O)=C1 XJ4050 [0,0,0,1,0,1|0,0,2]=4 348 B9R1.35 CC1=CSC(C(=O)O)=N1 YH35093 [0,0,0,1,0,1|1,0,1]=4 349 B9R1.35 CC1=NC(C(=O)O)=CN1 RT14528 [0,0,0,1,0,1|1,0,1]=4 350 B9R1.35 CC1=NC(C(=O)O)=CO1 RT14087 [0,0,0,1,0,1|1,0,1]=4 351 B9R1.35 CC1=NC=C(C(=O)O)S1 YH59279 [0,0,0,1,0,1|1,0,1]=4 352 B9R1.35 N[C@H]1C=C[C@@H](C(=O)O)C1 RT4824 [0,0,0,1,0,1|1,0,1]=4 353 B9R1.35 N[C@H]1C=C[C@H](C(=O)O)C1 YH65621 [0,0,0,1,0,1|1,0,1]=4 354 B9R1.35 O=C1CCC(C(=O)O)C1 XJ0255 [0,0,0,1,0,1|1,0,1]=4 355 B9R1.85 O=C(O)COCC1CC1 RT17500 [0,0,0,1,0,1|0,0,2]=4 356 B9R1.10 CC1(C)OCC(=O)CO1 LL1350 [0,1,0,1,0,0|1,0,1]=4 357 B9R1.69 CC1=C(C)C=C(O)C=C1 LQ0281 [0,1,0,1,0,0|1,0,1]=4 358 B9R1.86 O=C(O)CC1CC1CS RT19795 [0,1,0,1,0,0|0,0,2]=4 359 B9R1.38 CC1(C)OC(=O)NC1=O LT3736 [0,1,0,1,0,0|1,0,1]=4 360 B9R1.112 N[C@H](CC1CC1)C(=O)O YH28806 [0,1,0,1,0,0|0,0,2]=4 361 B5R0.5 C=C(Br)C(=O)O LQ3418 [0,0,0,0,2,0|1,0,1]=4 362 B5R0.5 C=C(C)C(=O)Cl HL0545 [0,0,0,0,2,0|1,0,1]=4 363 B5R0.5 C=C(C)C(=O)O XJ0087 [0,0,0,0,2,0|0,0,1]=3 364 B5R0.5 C=C(C)C(=O)[O-] LQ1630 [0,0,0,0,2,0|0,0,2]=4 365 B5R0.5 C=C(C)C(C)=O LQ1438 [0,0,0,0,2,0|1,0,1]=4 366 B5R0.5 C=C(F)C(=O)O YH01395 [0,0,0,0,2,0|1,0,1]=4 367 B5R0.5 CC(=O)C(=O)[O-] JZ2145 [0,0,0,0,2,0|1,0,1]=4 368 B5R0.5 CC(=O)C(=O)[O-] LQ4156 [0,0,0,0,2,0|1,0,1]=4 369 B5R0.5 CC(=O)C(=O)[O-] RT0509 [0,0,0,0,2,0|1,0,1]=4 370 B5R0.5 CC(=O)C(C)=O RT1203 [0,0,0,0,2,0|2,0,0]=4 371 B5R0.5 CC(=O)N(C)C LT7398 [0,0,0,0,2,0|2,0,0]=4 372 B5R0.5 CC(Br)C(=O)O LQ1147 [0,0,0,0,2,0|1,0,1]=4 373 B5R0.5 CC(C)=C(C)C LQ1069 [0,0,0,0,2,0|2,0,0]=4 374 B5R0.5 CC(C)C(=O)[O-] JZ5651 [0,0,0,0,2,0|0,0,2]=4 375 B5R0.5 CC(C)C(=O)[O-] YH98974 [0,0,0,0,2,0|0,0,2]=4 376 B5R0.5 CC(C)C(N)=O LQ1071 [0,0,0,0,2,0|1,0,1]=4 377 B5R0.5 CN(C)C(=O)Cl LT7881 [0,0,0,0,2,0|2,0,0]=4 378 B5R0.5 C[C@@H](Cl)C(=O)O XJ3332 [0,0,0,0,2,0|1,0,1]=4 379 B5R0.5 C[C@H](N)C(=O)O JZ0471 [0,0,0,0,2,0|1,0,1]=4 380 B5R0.5 C[C@H](O)C(=O)O XJ1388 [0,0,0,0,2,0|1,0,1]=4 381 B5R0.5 O=C(O)C(=O)O HL1923 [0,0,0,0,2,0|2,0,0]=4 382 B5R0.5 O=C(O)C(=O)O RT0368 [0,0,0,0,2,0|2,0,0]=4 383 B5R0.5 O=C([O-])C(=O)O LQ0525 [0,0,0,0,2,0|2,0,0]=4 384 B5R0.5 [2H]C(=O)N(C)C JZ2134 [0,0,0,0,2,0|2,0,0]=4 385 B9R0.55 CC(=O)NCCCC(=O)O XJ2382 [0,0,0,0,0,2|1,0,1]=4 386 B9R0.55 CC(C)=CCCC=C(C)C LQ3977 [0,0,0,0,0,2|2,0,0]=4