0 B7R0.2 CCC(=O)CC(N)=O YH16677 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.2 CCC(C)CC(C)C XJ0315 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.2 CCC(C)NC(N)=O JZ0727 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.2 CCC(C)OC(=O)Cl YH40190 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.2 CCC(N)CC(=O)O YH66442 [0,0,0,0,0,0|1,0,0]=1 5 B7R0.2 CC[C@@H](N)CC(=O)O YH31614 [0,0,0,0,0,0|1,0,0]=1 6 B7R0.2 CC[C@H](C)CC(=O)O LX2881 [0,0,0,0,0,0|0,0,0]=0 7 B7R0.2 CC[C@H](C)CC(=O)O YH39271 [0,0,0,0,0,0|0,0,0]=0 8 B7R0.2 CC[C@H](N)CC(=O)O YH34687 [0,0,0,0,0,0|1,0,0]=1 9 B7R0.2 CN(CC(=O)O)N=O RT1186 [0,0,0,0,0,0|3,0,0]=3 10 B7R0.2 CNC(=O)CC(C)=O LQ4229 [0,0,0,0,0,0|3,0,1]=4 11 B7R0.2 COC(=O)CC(=O)Cl YH57814 [0,0,0,0,0,0|3,0,1]=4 12 B7R0.2 COC(=O)CC(C)=O XJ0317 [0,0,0,0,0,0|3,0,1]=4 13 B7R0.2 NCC(O)CC(=O)O YH66693 [0,0,0,0,0,0|2,0,0]=2 14 B6R0.1 CCC(C)CC=O JZ5060 [1,0,0,0,0,0|0,0,0]=1 15 B6R0.1 CCC(C)CCO HL0061 [1,0,0,0,0,0|0,0,1]=2 16 B6R0.1 CCC(C)CCO LL2797 [1,0,0,0,0,0|0,0,1]=2 17 B6R0.1 CCC(C)CCO LQ4221 [1,0,0,0,0,0|0,0,1]=2 18 B6R0.1 CCCC(C)CC HL0060 [1,0,0,0,0,0|1,0,1]=3 19 B6R0.1 CSC(C)CC=O LT2625 [1,0,0,0,0,0|1,0,0]=2 20 B6R0.1 OCC[C@@H](O)CO YH14636 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.1 OCC[C@H](O)CO LQ5089 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.2 CC(=O)CC(=O)[O-] LQ2436 [1,0,0,0,0,0|1,0,2]=4 23 B6R0.2 CC(=O)CC(C)=O LQ3994 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.2 CC(=O)CC(C)=O XJ0505 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.2 CC(=O)CC(C)C LQ0378 [1,0,0,0,0,0|1,0,0]=2 26 B6R0.2 CC(=O)OC(C)Br LQ5001 [1,0,0,0,0,0|3,0,0]=4 27 B6R0.2 CC(=O)OC(C)C LQ0385 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.2 CC(Br)CC(=O)O JZ2085 [1,0,0,0,0,0|1,0,0]=2 29 B6R0.2 CC(C)=CC(=O)O XJ0940 [1,0,0,0,0,0|0,0,2]=3 30 B6R0.2 CC(C)CB(O)O XJ6479 [1,0,0,0,0,0|1,0,1]=3 31 B6R0.2 CC(C)CC(=O)O XJ0871 [1,0,0,0,0,0|0,0,0]=1 32 B6R0.2 CC(C)CC(C)C LQ0376 [1,0,0,0,0,0|2,0,1]=4 33 B6R0.2 CC(C)CC(C)N XJ6268 [1,0,0,0,0,0|2,0,1]=4 34 B6R0.2 CC(C)CC(N)=O XJ0939 [1,0,0,0,0,0|1,0,0]=2 35 B6R0.2 CC(C)C[C@H](C)O JZ4964 [1,0,0,0,0,0|1,0,1]=3 36 B6R0.2 CC(C)NC(N)=S JZ4711 [1,0,0,0,0,0|2,1,0]=4 37 B6R0.2 CC(C)OC(=O)Cl LQ0387 [1,0,0,0,0,0|2,0,0]=3 38 B6R0.2 CC(C)OC(=S)[S-] XJ0566 [1,0,0,0,0,0|1,2,0]=4 39 B6R0.2 CC(C)O[N+](=O)[O-] JZ4698 [1,0,0,0,0,0|2,0,1]=4 40 B6R0.2 CC(C)SC(=N)N XJ5791 [1,0,0,0,0,0|3,0,0]=4 41 B6R0.2 CC(N)CC(=O)O JZ1398 [1,0,0,0,0,0|1,0,0]=2 42 B6R0.2 CC(O)CC(=O)O LL0657 [1,0,0,0,0,0|1,0,0]=2 43 B6R0.2 CC(O)CC(=O)[O-] LQ0611 [1,0,0,0,0,0|1,0,1]=3 44 B6R0.2 CC(O)CC(=O)[O-] YH53256 [1,0,0,0,0,0|1,0,1]=3 45 B6R0.2 CC(O)CC(C)O XJ1198 [1,0,0,0,0,0|2,0,1]=4 46 B6R0.2 CN(C)CC(=O)Cl CJ3040 [1,0,0,0,0,0|2,0,0]=3 47 B6R0.2 C[C@@H](N)CC(=O)O HL2631 [1,0,0,0,0,0|1,0,0]=2 48 B6R0.2 C[C@H](N)CC(=O)O HL2630 [1,0,0,0,0,0|1,0,0]=2 49 B6R0.2 C[C@H](N)CC(=O)O LQ5428 [1,0,0,0,0,0|1,0,0]=2 50 B6R0.2 C[C@H](N)CC(=O)O YH57972 [1,0,0,0,0,0|1,0,0]=2 51 B6R0.2 C[C@H](N)CC(=O)O YH66623 [1,0,0,0,0,0|1,0,0]=2 52 B6R0.2 C[C@H](O)CN(C)C YH05901 [1,0,0,0,0,0|2,0,1]=4 53 B6R0.2 C[S+](C)CC(=O)[O-] LQ2769 [1,0,0,0,0,0|1,0,1]=3 54 B6R0.2 O=C(O)C[N+](=O)[O-] YH10730 [1,0,0,0,0,0|3,0,0]=4 55 B6R0.4 C=CCCC(=O)O YH08846 [1,0,0,0,0,0|0,0,2]=3 56 B6R0.4 C=CCCC(C)=O LQ0437 [1,0,0,0,0,0|1,0,2]=4 57 B6R0.4 CC#CCC(=O)O RT17532 [1,0,0,0,0,0|0,0,2]=3 58 B6R0.4 CC(=O)NCCCl JZ3076 [1,0,0,0,0,0|3,0,0]=4 59 B6R0.4 CC(=O)NCCN HL0561 [1,0,0,0,0,0|3,0,0]=4 60 B6R0.4 CC(=O)OCCBr LQ1516 [1,0,0,0,0,0|3,0,0]=4 61 B6R0.4 CCC#CC(=O)O RT17589 [1,0,0,0,0,0|0,0,2]=3 62 B6R0.4 CCCCC(=O)[O-] RT0478 [1,0,0,0,0,0|0,0,1]=2 63 B6R0.4 CCCCC(C)Br HL2516 [1,0,0,0,0,0|2,0,1]=4 64 B6R0.4 CCCCC(N)=O HL0242 [1,0,0,0,0,0|1,0,0]=2 65 B6R0.4 CCCC[Sn](=O)S LQ4511 [1,0,0,0,0,0|1,1,0]=3 66 B6R0.4 CCCNC(C)=O JZ2722 [1,0,0,0,0,0|2,0,0]=3 67 B6R0.4 CCCNC(N)=O HL0246 [1,0,0,0,0,0|2,0,0]=3 68 B6R0.4 CCCNC(N)=S LQ1515 [1,0,0,0,0,0|2,1,0]=4 69 B6R0.4 CCCOC(N)=O RT1458 [1,0,0,0,0,0|2,0,0]=3 70 B6R0.4 CCOCC(=O)Cl JZ4848 [1,0,0,0,0,0|2,0,0]=3 71 B6R0.4 COCCC(=O)O LQ2190 [1,0,0,0,0,0|1,0,0]=2 72 B6R0.4 COCCC(C)O LT2442 [1,0,0,0,0,0|2,0,1]=4 73 B6R0.4 CSCCC(=O)Cl XJ3231 [1,0,0,0,0,0|2,0,0]=3 74 B6R0.4 CSCCC(C)=O LT2666 [1,0,0,0,0,0|2,0,0]=3 75 B6R0.4 NCCCC(=O)O CJ3094 [1,0,0,0,0,0|1,0,0]=2 76 B6R0.4 NCCCC(N)=O RT0435 [1,0,0,0,0,0|2,0,0]=3 77 B6R0.4 O=C(Cl)CCCBr LQ1513 [1,0,0,0,0,0|2,0,0]=3 78 B6R0.4 O=C(O)CCCBr JZ2086 [1,0,0,0,0,0|1,0,0]=2 79 B6R0.4 O=C(O)CCCS RT19786 [1,0,0,0,0,0|1,0,0]=2 80 B6R0.4 O=C(O)\C=C\CBr LT3163 [1,0,0,0,0,0|1,0,2]=4 81 B6R0.4 O=C(O)\C=C\CCl YH66283 [1,0,0,0,0,0|1,0,2]=4 82 B6R0.4 O=C(O)\C=C\CO RT13448 [1,0,0,0,0,0|1,0,2]=4 83 B6R0.4 O=C([O-])CNCO JZ1760 [1,0,0,0,0,0|2,0,1]=4 84 B6R0.4 O=CNCC(=O)O HL2274 [1,0,0,0,0,0|2,0,1]=4 85 B8R0.2 CCC(C)C(=O)C(=O)[O-] RT1093 [0,1,0,0,0,0|0,0,2]=3 86 B8R0.2 CCC(C)C(C)C(C)O LQ4705 [0,1,0,0,0,0|1,0,1]=3 87 B8R0.2 CCC(O)C(C)[N+](=O)[O-] RT17491 [0,1,0,0,0,0|2,0,1]=4 88 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O LT4749 [0,1,0,0,0,0|0,0,0]=1 89 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O HL3430 [0,1,0,0,0,0|0,0,0]=1 90 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O JZ0521 [0,1,0,0,0,0|0,0,0]=1 91 B8R0.2 CO[C@@H](C)[C@H](N)C(=O)O YH22515 [0,1,0,0,0,0|1,0,0]=2 92 B8R0.2 N[C@@H](C(=O)O)[C@H](O)CO RT5369 [0,1,0,0,0,0|2,0,0]=3 93 B8R0.5 C=CC[C@@H](N)CC(=O)O YH88215 [0,1,0,0,0,0|1,0,1]=3 94 B8R0.5 CCCC(O)CC(=O)O RT0532 [0,1,0,0,0,0|1,0,0]=2 95 B8R0.5 CCNC(=O)CC(C)=O RT17389 [0,1,0,0,0,0|2,0,1]=4 96 B8R0.5 CCOC(=O)CC(=O)O LQ1646 [0,1,0,0,0,0|1,0,1]=3 97 B8R0.5 CCOC(=O)CC(=O)[O-] RT16410 [0,1,0,0,0,0|1,0,2]=4 98 B8R0.5 CCOC(=O)CC(C)=O JZ0311 [0,1,0,0,0,0|2,0,1]=4 99 B8R0.5 CCOC(=O)CC(N)=O XJ1561 [0,1,0,0,0,0|2,0,1]=4 100 B8R0.5 COCC(C)OC(C)=O LQ0411 [0,1,0,0,0,0|2,0,0]=3 101 B8R0.16 CCN(CC)CC(C)O JZ2532 [0,1,0,0,0,0|2,0,1]=4 102 B8R0.19 CCC(=O)CC(=O)OC LT5551 [0,1,0,0,0,0|1,0,1]=3 103 B8R0.19 COC(=O)CC(=O)CCl XJ5114 [0,1,0,0,0,0|2,0,1]=4 104 B8R0.19 COC(=O)CC(=O)OC LQ0408 [0,1,0,0,0,0|2,0,1]=4 105 B8R0.19 COC(=O)CN(C)N=O RT1192 [0,1,0,0,0,0|3,0,0]=4 106 B8R0.19 COC(=O)C[C@H](O)CBr YH93213 [0,1,0,0,0,0|2,0,0]=3 107 B8R0.23 CC(C)[C@@H](N)CC(=O)O YH59764 [0,1,0,0,0,0|1,0,0]=2 108 B8R0.23 CC(C)[C@H](N)CC(=O)O YH17525 [0,1,0,0,0,0|1,0,0]=2 109 B8R0.23 CN(CC(=O)O)C(=N)N XJ4310 [0,1,0,0,0,0|2,0,1]=4 110 B8R0.23 N[C@@H](CC(=O)O)C(=O)O JZ0472 [0,1,0,0,0,0|2,0,1]=4 111 B8R0.23 N[C@@H](CC(=O)O)C(=O)O XJ4847 [0,1,0,0,0,0|2,0,1]=4 112 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] JZ1649 [0,1,0,0,0,0|2,0,1]=4 113 B8R0.23 N[C@@H](CC(=O)O)C(=O)[O-] RT5670 [0,1,0,0,0,0|2,0,1]=4 114 B8R0.23 N[C@H](CC(=O)O)C(=O)O LT4741 [0,1,0,0,0,0|2,0,1]=4 115 B8R0.23 N[C@H](CC(=O)O)C(=O)O LT4742 [0,1,0,0,0,0|2,0,1]=4 116 B8R0.23 O=C(O)CC(Br)C(=O)O YH66195 [0,1,0,0,0,0|2,0,1]=4 117 B8R0.23 O=C(O)CC(O)C(=O)O LQ1204 [0,1,0,0,0,0|2,0,1]=4 118 B8R0.23 O=C(O)CC(O)C(=O)[O-] LQ2731 [0,1,0,0,0,0|2,0,1]=4 119 B8R0.23 O=C(O)CC(O)C(=O)[O-] LQ3990 [0,1,0,0,0,0|2,0,1]=4 120 B8R0.23 O=C(O)C[C@@H](O)C(=O)O JZ4025 [0,1,0,0,0,0|2,0,1]=4 121 B8R0.23 O=C(O)C[C@@H](O)C(=O)O LT6415 [0,1,0,0,0,0|2,0,1]=4 122 B8R0.23 O=C(O)C[C@H](O)C(=O)O JZ1578 [0,1,0,0,0,0|2,0,1]=4 123 B8R0.34 CC(=O)OC(C)(C)CO RT0009 [0,1,0,0,0,0|3,0,0]=4 124 B8R0.34 CCC(C)(O)CC(C)C HL2724 [0,1,0,0,0,0|2,0,1]=4 125 B8R1.1 C=CC1COC(=O)O1 XJ2668 [0,0,0,1,0,0|1,0,2]=4 126 B8R1.1 NCC1CNC(=O)O1 RT4366 [0,0,0,1,0,0|3,0,0]=4 127 B8R1.1 NCC1COC(=O)N1 RT4368 [0,0,0,1,0,0|2,0,0]=3 128 B8R1.1 O=C1CC[C@@H](CO)N1 RT15015 [0,0,0,1,0,0|3,0,0]=4 129 B8R1.1 O=C1CC[C@H](CO)N1 RT14231 [0,0,0,1,0,0|3,0,0]=4 130 B8R1.4 CC1=CC(=O)CCC1 JZ4467 [0,0,0,1,0,0|1,0,2]=4 131 B8R1.4 CC1CCCC(=O)O1 LQ1481 [0,0,0,1,0,0|2,0,0]=3 132 B8R1.4 CC1CCCC(C)C1 HL0097 [0,0,0,1,0,0|2,0,1]=4 133 B8R1.4 CC1CCCC(O)C1 HL0098 [0,0,0,1,0,0|1,0,1]=3 134 B8R1.4 CC1CCNC(=N)C1 LT0381 [0,0,0,1,0,0|2,0,0]=3 135 B8R1.4 CN1CCCC(O)C1 JZ2330 [0,0,0,1,0,0|2,0,1]=4 136 B8R1.4 C[C@H]1CC(=O)CCO1 YH66361 [0,0,0,1,0,0|2,0,0]=3 137 B8R1.4 C[C@H]1CCC[C@@H](O)C1 LQ4462 [0,0,0,1,0,0|1,0,1]=3 138 B8R1.4 NC1CCCC(=O)C1 YH35862 [0,0,0,1,0,0|2,0,0]=3 139 B8R1.4 NC1CCCC(O)C1 JZ2994 [0,0,0,1,0,0|2,0,1]=4 140 B8R1.4 NC1CCNC(=O)C1 JZ2737 [0,0,0,1,0,0|2,0,0]=3 141 B8R1.4 O=C1CC(O)CCN1 HL4116 [0,0,0,1,0,0|2,0,0]=3 142 B8R1.4 OC1CCCC(O)C1 XJ0873 [0,0,0,1,0,0|2,0,1]=4 143 B8R1.18 CC1=C(C)OC(=O)O1 RT14592 [0,0,0,1,0,0|1,0,2]=4 144 B8R1.18 CC1=CC(=O)OC1O LT3256 [0,0,0,1,0,0|1,0,2]=4 145 B8R1.18 CC1CC(=O)OC1=O LT7128 [0,0,0,1,0,0|1,0,1]=3 146 B8R1.18 CC1CC(=O)OC1=O XJ2618 [0,0,0,1,0,0|1,0,1]=3 147 B8R1.18 CN1CC(=O)OC1=O RT17690 [0,0,0,1,0,0|2,0,1]=4 148 B8R1.18 [C@@H]1(C)NC(=O)OC1=O CJ3145 [0,0,0,1,0,0|2,0,1]=4 149 B6R0.3 C=C(CBr)C(=O)O RT1276 [0,0,0,0,1,0|1,0,2]=4 150 B6R0.3 C=C[C@@H](N)C(=O)O YH05396 [0,0,0,0,1,0|1,0,2]=4 151 B6R0.3 C=C[C@H](N)C(=O)O YH15079 [0,0,0,0,1,0|1,0,2]=4 152 B6R0.3 CC(=O)C(C)CO HL2533 [0,0,0,0,1,0|2,0,0]=3 153 B6R0.3 CC(CBr)C(=O)O RT17689 [0,0,0,0,1,0|1,0,0]=2 154 B6R0.3 CC(CN)C(=O)O JZ1399 [0,0,0,0,1,0|1,0,0]=2 155 B6R0.3 CC(CN)C(=O)O RT5016 [0,0,0,0,1,0|1,0,0]=2 156 B6R0.3 CC(CN)C(=O)O YH46231 [0,0,0,0,1,0|1,0,0]=2 157 B6R0.3 CC(CO)C(=O)O RT16856 [0,0,0,0,1,0|1,0,0]=2 158 B6R0.3 CCC(C)C(=O)Cl LT2056 [0,0,0,0,1,0|1,0,0]=2 159 B6R0.3 CCC(C)C(=O)[O-] LL2514 [0,0,0,0,1,0|0,0,1]=2 160 B6R0.3 CCC(C)C(C)C LL0990 [0,0,0,0,1,0|2,0,1]=4 161 B6R0.3 CCC(Cl)C(=O)O HL2688 [0,0,0,0,1,0|1,0,0]=2 162 B6R0.3 CCC(Cl)C(N)=O XJ3322 [0,0,0,0,1,0|2,0,0]=3 163 B6R0.3 CCC(N)C(=O)O JZ1396 [0,0,0,0,1,0|1,0,0]=2 164 B6R0.3 CCC(N)C(=O)O JZ1397 [0,0,0,0,1,0|1,0,0]=2 165 B6R0.3 CCC(O)C(=O)[O-] JZ5280 [0,0,0,0,1,0|1,0,1]=3 166 B6R0.3 CCC(S)C(C)=O LL1144 [0,0,0,0,1,0|2,0,0]=3 167 B6R0.3 CCN(C)C(=O)Cl RT17546 [0,0,0,0,1,0|2,0,0]=3 168 B6R0.3 CC[C@@H](Br)C(=O)O RT0003 [0,0,0,0,1,0|1,0,0]=2 169 B6R0.3 CC[C@@H](C)C(=O)O RT0213 [0,0,0,0,1,0|0,0,0]=1 170 B6R0.3 CC[C@@H](N)C(=O)O JZ1364 [0,0,0,0,1,0|1,0,0]=2 171 B6R0.3 CC[C@H](N)C(N)=O LQ3256 [0,0,0,0,1,0|2,0,0]=3 172 B6R0.3 CC[C@H](N)C(N)=O LX2937 [0,0,0,0,1,0|2,0,0]=3 173 B6R0.3 CON(C)C(C)=O LL1390 [0,0,0,0,1,0|3,0,0]=4 174 B6R0.3 C\C=C(/C)C(=O)Cl RT17529 [0,0,0,0,1,0|1,0,2]=4 175 B6R0.3 C\C=C(/C)C(=O)O RT0199 [0,0,0,0,1,0|0,0,2]=3 176 B6R0.3 C\C=C(/C)C(C)=O LL0992 [0,0,0,0,1,0|1,0,2]=4 177 B6R0.3 C\C=C(\C)C(=O)O LX1016 [0,0,0,0,1,0|0,0,2]=3 178 B6R0.3 NC(=O)C(Br)CBr XJ4149 [0,0,0,0,1,0|3,0,0]=4 179 B6R0.3 NC(CCl)C(=O)O RT4761 [0,0,0,0,1,0|2,0,0]=3 180 B6R0.3 NC(CO)C(=O)O JZ1426 [0,0,0,0,1,0|2,0,0]=3 181 B6R0.3 NCC(N)C(=O)O HL1942 [0,0,0,0,1,0|2,0,0]=3 182 B6R0.3 NC[C@H](O)C(=O)O LX3228 [0,0,0,0,1,0|2,0,0]=3 183 B6R0.3 N[C@@H](CO)C(=O)O JZ0405 [0,0,0,0,1,0|2,0,0]=3 184 B6R0.3 N[C@@H](CS)C(=O)O JZ0515 [0,0,0,0,1,0|2,0,0]=3 185 B6R0.3 N[C@@H](CS)C(=O)O JZ0516 [0,0,0,0,1,0|2,0,0]=3 186 B6R0.3 N[C@@H](CS)C(=O)O JZ1611 [0,0,0,0,1,0|2,0,0]=3 187 B6R0.3 N[C@H](CO)C(=O)O JZ1445 [0,0,0,0,1,0|2,0,0]=3 188 B6R0.3 N[C@H](CS)C(=O)O JZ1381 [0,0,0,0,1,0|2,0,0]=3 189 B6R0.3 N[C@H](CS)C(=O)O JZ1382 [0,0,0,0,1,0|2,0,0]=3 190 B6R0.3 N[C@H](CS)C(=O)O JZ1384 [0,0,0,0,1,0|2,0,0]=3 191 B6R0.3 O=C(Cl)C(Br)CBr LQ4095 [0,0,0,0,1,0|3,0,0]=4 192 B6R0.3 O=C(O)C(=O)CBr LT6742 [0,0,0,0,1,0|2,0,1]=4 193 B6R0.3 O=C(O)C(O)CCl RT1118 [0,0,0,0,1,0|2,0,0]=3 194 B6R0.3 O=C(O)C(O)CS RT17775 [0,0,0,0,1,0|2,0,0]=3 195 B6R0.3 O=C([O-])C(O)CO LL1137 [0,0,0,0,1,0|2,0,1]=4 196 B6R0.3 O=C([O-])C(O)CO LT7565 [0,0,0,0,1,0|2,0,1]=4 197 B6R0.3 O=CC(F)C(=O)O RT1091 [0,0,0,0,1,0|2,0,1]=4 198 B6R0.3 [C@H](N)(CC)C(=O)O LX2077 [0,0,0,0,1,0|1,0,0]=2 199 B8R0.9 C=CC(N)CCC(=O)O RT1432 [0,0,0,0,0,1|1,0,2]=4 200 B8R0.9 C=CC(N)CCC(=O)O XJ5920 [0,0,0,0,0,1|1,0,2]=4 201 B8R0.9 C=C[C@H](N)CCC(=O)O RT4006 [0,0,0,0,0,1|1,0,2]=4 202 B8R0.9 CC(=O)OCC(O)CO LQ4515 [0,0,0,0,0,1|3,0,0]=4 203 B8R0.9 CCC(=O)NCC(=O)O RT16860 [0,0,0,0,0,1|1,0,1]=3 204 B8R0.9 CCC(C)CCC(C)N YH66030 [0,0,0,0,0,1|2,0,1]=4 205 B8R0.9 CCC(C)COC(=O)Cl RT18691 [0,0,0,0,0,1|1,0,0]=2 206 B8R0.9 CN(CCC(=O)O)N=O RT17946 [0,0,0,0,0,1|3,0,0]=4 207 B8R0.9 COC(=O)CCC(=O)O LQ2566 [0,0,0,0,0,1|2,0,1]=4 208 B8R0.9 NC(=O)OCC(Br)CBr XJ5757 [0,0,0,0,0,1|3,0,0]=4 209 B8R0.9 NCC(=O)CCC(=O)O LQ2887 [0,0,0,0,0,1|2,0,1]=4 210 B8R0.9 NCC(=O)CCC(=O)O YH23463 [0,0,0,0,0,1|2,0,1]=4 211 B8R0.9 NCC(=O)NCC(=O)O LT7835 [0,0,0,0,0,1|2,0,1]=4 212 B8R0.9 O=C(O)CNC(=O)CCl LQ3064 [0,0,0,0,0,1|2,0,1]=4 213 B5R0.1 C(Cl)CC(=O)O CJ2142 [2,0,0,0,0,0|1,0,0]=3 214 B5R0.1 C=CCC(C)C LQ1324 [2,0,0,0,0,0|1,0,0]=3 215 B5R0.1 C=CCC(C)O XJ1184 [2,0,0,0,0,0|2,0,0]=4 216 B5R0.1 C=CCN(C)C JZ1867 [2,0,0,0,0,0|2,0,0]=4 217 B5R0.1 CC(=O)CC=O XJ1186 [2,0,0,0,0,0|1,0,1]=4 218 B5R0.1 CC(=O)CCS XJ5155 [2,0,0,0,0,0|2,0,0]=4 219 B5R0.1 CC(C)CC#N XJ1183 [2,0,0,0,0,0|1,0,1]=4 220 B5R0.1 CC(C)CCCl HL1371 [2,0,0,0,0,0|1,0,1]=4 221 B5R0.1 CC(C)CCI XJ0935 [2,0,0,0,0,0|1,0,1]=4 222 B5R0.1 CC(C)N=C=O LT4097 [2,0,0,0,0,0|1,0,1]=4 223 B5R0.1 CC(C)OC=O XJ1196 [2,0,0,0,0,0|1,0,0]=3 224 B5R0.1 CC(O)CC=O HL1375 [2,0,0,0,0,0|1,0,0]=3 225 B5R0.1 CCCC(=O)[O-] XJ2982 [2,0,0,0,0,0|0,0,1]=3 226 B5R0.1 CCCC(C)C HL1370 [2,0,0,0,0,0|1,0,1]=4 227 B5R0.1 CCCC(C)C HL4500 [2,0,0,0,0,0|1,0,1]=4 228 B5R0.1 CCCC(N)=O XJ0937 [2,0,0,0,0,0|1,0,0]=3 229 B5R0.1 CCCC(N)=[NH2+] LX2780 [2,0,0,0,0,0|2,0,0]=4 230 B5R0.1 CCC[C@H](C)O LQ4668 [2,0,0,0,0,0|1,0,1]=4 231 B5R0.1 CCC[N+](=O)[O-] JZ5682 [2,0,0,0,0,0|1,0,1]=4 232 B5R0.1 CCC[N+](=O)[O-] LQ0374 [2,0,0,0,0,0|1,0,1]=4 233 B5R0.1 CCNC(C)=O XJ1192 [2,0,0,0,0,0|2,0,0]=4 234 B5R0.1 CCNC(N)=O XJ1194 [2,0,0,0,0,0|2,0,0]=4 235 B5R0.1 CCNC(N)=O XJ3539 [2,0,0,0,0,0|2,0,0]=4 236 B5R0.1 CCOC(=O)Cl XJ0938 [2,0,0,0,0,0|2,0,0]=4 237 B5R0.1 CCOC(=O)O XJ1147 [2,0,0,0,0,0|1,0,0]=3 238 B5R0.1 CCOC(N)=O RT0197 [2,0,0,0,0,0|2,0,0]=4 239 B5R0.1 CCO[Si](=O)O JZ3510 [2,0,0,0,0,0|1,1,0]=4 240 B5R0.1 CCSC(C)=O HL4138 [2,0,0,0,0,0|2,0,0]=4 241 B5R0.1 CCSC(C)=O XJ1197 [2,0,0,0,0,0|2,0,0]=4 242 B5R0.1 CN(C)CCO HL1383 [2,0,0,0,0,0|1,0,1]=4 243 B5R0.1 CNCC(=O)O JZ4055 [2,0,0,0,0,0|1,0,0]=3 244 B5R0.1 CNCC(=O)O RT0428 [2,0,0,0,0,0|1,0,0]=3 245 B5R0.1 CNCC(=O)[O-] JZ1762 [2,0,0,0,0,0|1,0,1]=4 246 B5R0.1 COCC(C)=O LT7464 [2,0,0,0,0,0|2,0,0]=4 247 B5R0.1 CSCC(=O)O XJ2185 [2,0,0,0,0,0|1,0,0]=3 248 B5R0.1 C[C@@H](N)CCO RT0497 [2,0,0,0,0,0|1,0,1]=4 249 B5R0.1 C[C@@H](O)CCO SY0267 [2,0,0,0,0,0|1,0,1]=4 250 B5R0.1 C\C=C\C(=O)O HL1378 [2,0,0,0,0,0|0,0,2]=4 251 B5R0.1 NC(=O)CCO RT17509 [2,0,0,0,0,0|2,0,0]=4 252 B5R0.1 NCCC(=O)O JZ0318 [2,0,0,0,0,0|1,0,0]=3 253 B5R0.1 NOCC(=O)O RT0527 [2,0,0,0,0,0|2,0,0]=4 254 B5R0.1 O=C(Cl)CCCl JZ0826 [2,0,0,0,0,0|2,0,0]=4 255 B5R0.1 O=C(O)CCBr HL0088 [2,0,0,0,0,0|1,0,0]=3 256 B5R0.1 O=C(O)CCS SY0092 [2,0,0,0,0,0|1,0,0]=3 257 B5R0.1 O=C([O-])CCO RT1268 [2,0,0,0,0,0|1,0,1]=4 258 B5R0.2 C#CCCCC LQ1326 [2,0,0,0,0,0|1,0,1]=4 259 B5R0.2 C=CCCCBr XJ1587 [2,0,0,0,0,0|2,0,0]=4 260 B5R0.2 CCCCC#N LL0427 [2,0,0,0,0,0|1,0,1]=4 261 B5R0.2 CCCCCI HL0274 [2,0,0,0,0,0|1,0,1]=4 262 B5R0.2 CCCCNC LL0434 [2,0,0,0,0,0|2,0,0]=4 263 B5R0.2 CCCCSC HL0277 [2,0,0,0,0,0|2,0,0]=4 264 B5R0.2 CCCC[SnH]=O LQ5214 [2,0,0,0,0,0|1,0,0]=3 265 B5R0.2 CCCN=C=O LL0443 [2,0,0,0,0,0|1,0,1]=4 266 B5R0.2 CCCOC=O LL0440 [2,0,0,0,0,0|1,0,0]=3 267 B5R0.2 CCNCCO LL0439 [2,0,0,0,0,0|1,0,1]=4 268 B5R0.2 CCOCCO LL0444 [2,0,0,0,0,0|1,0,1]=4 269 B5R0.2 COCCC=O YH51649 [2,0,0,0,0,0|1,0,0]=3 270 B5R0.2 CSCCC=O LT3092 [2,0,0,0,0,0|1,0,0]=3 271 B5R0.2 CSCCCO XJ0883 [2,0,0,0,0,0|1,0,1]=4 272 B5R0.2 C\C=C\CCC XJ2577 [2,0,0,0,0,0|1,0,1]=4 273 B5R0.2 NCCCCO XJ3835 [2,0,0,0,0,0|1,0,1]=4 274 B5R0.2 O=CCCC=O YH11511 [2,0,0,0,0,0|1,0,1]=4 275 B5R0.2 OCCCCCl LQ1521 [2,0,0,0,0,0|1,0,1]=4 276 B5R0.2 OCCCCF RT1165 [2,0,0,0,0,0|1,0,1]=4 277 B5R0.3 C=CC(C)CC XJ1323 [2,0,0,0,0,0|0,0,1]=3 278 B5R0.3 CC(CO)CO JZ1881 [2,0,0,0,0,0|1,0,0]=3 279 B5R0.3 CCC(Br)CC XJ1961 [2,0,0,0,0,0|1,0,1]=4 280 B5R0.3 CCC(C)C=O LL0224 [2,0,0,0,0,0|0,0,0]=2 281 B5R0.3 CCC(C)CBr LQ2987 [2,0,0,0,0,0|1,0,0]=3 282 B5R0.3 CCC(C)CBr LQ3410 [2,0,0,0,0,0|1,0,0]=3 283 B5R0.3 CCC(C)CC LL0223 [2,0,0,0,0,0|0,0,1]=3 284 B5R0.3 CCC(C)CCl LQ1182 [2,0,0,0,0,0|1,0,0]=3 285 B5R0.3 CCC(C)CO LL0587 [2,0,0,0,0,0|0,0,0]=2 286 B5R0.3 CCC(C)NC LQ3344 [2,0,0,0,0,0|1,0,1]=4 287 B5R0.3 CCC(Cl)CCl LQ1184 [2,0,0,0,0,0|2,0,0]=4 288 B5R0.3 CCC(N)CC LQ1186 [2,0,0,0,0,0|1,0,1]=4 289 B5R0.3 CCC(N)CO LL0227 [2,0,0,0,0,0|1,0,0]=3 290 B5R0.3 CCC(S)CS XJ4247 [2,0,0,0,0,0|1,1,0]=4 291 B5R0.3 CCN(C)CC LQ1190 [2,0,0,0,0,0|1,0,1]=4 292 B5R0.3 CCN(C)N=O RT17894 [2,0,0,0,0,0|2,0,0]=4 293 B5R0.3 CC[C@@H](C)CO LQ1183 [2,0,0,0,0,0|0,0,0]=2 294 B5R0.3 CC[C@@H](O)CO LQ5013 [2,0,0,0,0,0|1,0,0]=3 295 B5R0.3 CC[C@H](C)CBr LL0949 [2,0,0,0,0,0|1,0,0]=3 296 B5R0.3 CC[C@H](O)CO HL4502 [2,0,0,0,0,0|1,0,0]=3 297 B5R0.3 CC\C(C)=N\O LL0233 [2,0,0,0,0,0|1,0,1]=4 298 B5R0.3 C\C=C(/C)C=O XJ0816 [2,0,0,0,0,0|0,0,2]=4 299 B5R0.3 NC(CO)CO LL1303 [2,0,0,0,0,0|2,0,0]=4 300 B5R0.3 NCC(O)CO JZ0486 [2,0,0,0,0,0|2,0,0]=4 301 B5R0.3 NC[C@H](O)CO YH09994 [2,0,0,0,0,0|2,0,0]=4 302 B5R0.3 NC[C@H](O)CO YH45696 [2,0,0,0,0,0|2,0,0]=4 303 B5R0.3 O=CC(Br)CBr LT1309 [2,0,0,0,0,0|2,0,0]=4 304 B5R0.3 O=C[C@H](O)CO LT7747 [2,0,0,0,0,0|2,0,0]=4 305 B5R0.3 OCC(Br)CBr LL0222 [2,0,0,0,0,0|2,0,0]=4 306 B5R0.3 OCC(Br)CO RT0384 [2,0,0,0,0,0|2,0,0]=4 307 B5R0.3 OCC(Cl)CCl LQ1185 [2,0,0,0,0,0|2,0,0]=4 308 B5R0.3 OCC(Cl)CO RT1084 [2,0,0,0,0,0|2,0,0]=4 309 B5R0.3 OCC(O)CBr RT0218 [2,0,0,0,0,0|2,0,0]=4 310 B5R0.3 OCC(O)CCl LL0230 [2,0,0,0,0,0|2,0,0]=4 311 B5R0.3 OCC(O)CI RT1254 [2,0,0,0,0,0|2,0,0]=4 312 B5R0.3 OCC(O)CO LT6375 [2,0,0,0,0,0|2,0,0]=4 313 B5R0.3 OCC(O)CO RT14397 [2,0,0,0,0,0|2,0,0]=4 314 B5R0.3 OCC(O)CO XJ4849 [2,0,0,0,0,0|2,0,0]=4 315 B5R0.3 OCC(O)CS LL0232 [2,0,0,0,0,0|2,0,0]=4 316 B5R0.3 OC[C@H](O)CBr YH33404 [2,0,0,0,0,0|2,0,0]=4 317 B5R0.3 OC[C@H](O)CCl LT5275 [2,0,0,0,0,0|2,0,0]=4 318 B5R0.3 O[13CH2][13CH](O)[13CH2]O RT1008 [2,0,0,0,0,0|2,0,0]=4 319 B7R0.3 CCCCC(C)CC HL0067 [1,1,0,0,0,0|1,0,1]=4 320 B7R0.5 CC(C)[C@H](C)N=C=O HL4545 [1,1,0,0,0,0|1,0,1]=4 321 B7R0.7 C=CCC(O)CCC JZ2295 [1,1,0,0,0,0|2,0,0]=4 322 B7R0.7 CC(CCBr)CCBr XJ2711 [1,1,0,0,0,0|1,0,1]=4 323 B7R0.7 CC(CCO)CCO XJ2710 [1,1,0,0,0,0|0,0,1]=3 324 B7R0.7 CCOC(=O)CC=O YH56003 [1,1,0,0,0,0|1,0,1]=4 325 B7R0.7 CN(CCO)CCO RT1442 [1,1,0,0,0,0|1,0,1]=4 326 B7R0.7 CN(CCO)CCO XJ0326 [1,1,0,0,0,0|1,0,1]=4 327 B7R0.10 CCC(C)C(N)CO LT7578 [1,1,0,0,0,0|0,0,1]=3 328 B7R0.10 O=C[C@H](O)[C@H](O)CO XJ1003 [1,1,0,0,0,0|2,0,0]=4 329 B7R0.11 C=CCC(C)(C)CC YH38506 [1,1,0,0,0,0|1,0,0]=3 330 B7R0.11 CCCC(C)(Cl)CC LQ5130 [1,1,0,0,0,0|1,0,1]=4 331 B7R0.11 CCCC(C)(O)CC LQ1129 [1,1,0,0,0,0|1,0,1]=4 332 B7R0.11 COC(C)(C)CCO HL4652 [1,1,0,0,0,0|1,0,1]=4 333 B7R0.12 C=CCC(CO)CO YH22206 [1,1,0,0,0,0|2,0,0]=4 334 B7R0.12 CCN(CC)CCO HL1262 [1,1,0,0,0,0|1,0,1]=4 335 B7R0.12 CCN(CC)CCO LT5094 [1,1,0,0,0,0|1,0,1]=4 336 B7R0.9 CC(=O)NC(C)(C)C XJ1333 [1,1,0,0,0,0|2,0,0]=4 337 B7R0.9 CC(=O)OC(C)(C)C LT6202 [1,1,0,0,0,0|2,0,0]=4 338 B7R0.9 CC(C)(C)CC(=O)Cl XJ3242 [1,1,0,0,0,0|1,0,0]=3 339 B7R0.9 CC(C)(C)CC(=O)O LQ1642 [1,1,0,0,0,0|0,0,0]=2 340 B7R0.9 CC(C)(C)NC(N)=O JZ0729 [1,1,0,0,0,0|2,0,0]=4 341 B7R0.9 CC(C)(C)OC(N)=O LQ2613 [1,1,0,0,0,0|2,0,0]=4 342 B7R0.9 CC(C)(N)CC(=O)O YH58525 [1,1,0,0,0,0|0,0,0]=2 343 B7R0.9 CC(C)CC(C)(C)O XJ1180 [1,1,0,0,0,0|1,0,1]=4 344 B7R0.9 CC(O)CC(C)(C)O HL1357 [1,1,0,0,0,0|1,0,1]=4 345 B7R0.9 CS(=O)(=O)CC(=O)O HL2312 [1,1,0,0,0,0|2,0,0]=4 346 B7R0.9 C[As+](C)(C)CC(=O)O RT1085 [1,1,0,0,0,0|1,0,0]=3 347 B7R0.9 C[N+](C)(C)CC(=O)O LT4198 [1,1,0,0,0,0|1,0,0]=3 348 B7R0.9 C[N+](C)(C)CC(=O)[O-] HL1358 [1,1,0,0,0,0|1,0,1]=4 349 B7R0.9 O=C(O)CC(F)(F)F HL2313 [1,1,0,0,0,0|2,0,0]=4 350 B7R0.16 CC(=O)C(C)C(=O)O RT0514 [1,1,0,0,0,0|1,0,1]=4 351 B7R0.16 CC(Br)C(Br)C(=O)O JZ3861 [1,1,0,0,0,0|1,0,0]=3 352 B7R0.16 CC(C)C(=O)C(=O)[O-] HL2578 [1,1,0,0,0,0|0,0,2]=4 353 B7R0.16 CC(C)C(Br)C(=O)O LL0997 [1,1,0,0,0,0|0,0,0]=2 354 B7R0.16 CC(C)C(N)C(=O)O JZ1429 [1,1,0,0,0,0|0,0,0]=2 355 B7R0.16 CC(C)C(O)C(=O)O RT0379 [1,1,0,0,0,0|0,0,0]=2 356 B7R0.16 CC(C)[C@@H](N)C(=O)O JZ0470 [1,1,0,0,0,0|0,0,0]=2 357 B7R0.16 CC(C)[C@H](N)C(=O)O JZ0531 [1,1,0,0,0,0|0,0,0]=2 358 B7R0.16 CC(C)[C@H](N)C(=O)O LQ3992 [1,1,0,0,0,0|0,0,0]=2 359 B7R0.16 CC(O)C(C)C(=O)O RT0216 [1,1,0,0,0,0|1,0,0]=3 360 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O JZ1355 [1,1,0,0,0,0|1,0,0]=3 361 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O JZ0528 [1,1,0,0,0,0|1,0,0]=3 362 B7R0.16 C[C@H](O)[C@H](N)C(=O)O LQ4658 [1,1,0,0,0,0|1,0,0]=3 363 B7R0.16 [C@@H](N)(C(N)=O)C(C)C XJ2373 [1,1,0,0,0,0|1,0,0]=3 364 B7R0.4 CC(=O)SCCCBr RT1374 [1,1,0,0,0,0|2,0,0]=4 365 B7R0.4 CCCCCC(N)=O HL0268 [1,1,0,0,0,0|1,0,0]=3 366 B7R0.4 CCCCC[C@H](C)O JZ2825 [1,1,0,0,0,0|1,0,1]=4 367 B7R0.4 CCCCNC(N)=S LQ1811 [1,1,0,0,0,0|1,1,0]=4 368 B7R0.4 CCCCOC(=S)[S-] XJ1408 [1,1,0,0,0,0|0,2,0]=4 369 B7R0.4 CCCCOC(C)=O HL1469 [1,1,0,0,0,0|1,0,0]=3 370 B7R0.4 CCCCOC(N)=O LT4346 [1,1,0,0,0,0|1,0,0]=3 371 B7R0.4 CCCCO[N+](=O)[O-] RT17647 [1,1,0,0,0,0|1,0,1]=4 372 B7R0.4 CCCCSC(C)=O LQ1519 [1,1,0,0,0,0|1,0,0]=3 373 B7R0.4 CCCNCC(C)O RT1462 [1,1,0,0,0,0|1,0,1]=4 374 B7R0.4 CCC\C=C\C(=O)O JZ4447 [1,1,0,0,0,0|0,0,1]=3 375 B7R0.4 CCC\C=C\C(C)=O XJ1585 [1,1,0,0,0,0|1,0,1]=4 376 B7R0.4 CNCCCC(=O)O RT0333 [1,1,0,0,0,0|0,0,0]=2 377 B7R0.4 COCCOC(=O)Cl HL0272 [1,1,0,0,0,0|2,0,0]=4 378 B7R0.4 COC\C=C\C(=O)O RT17693 [1,1,0,0,0,0|0,0,2]=4 379 B7R0.4 CS(=O)CCCCN RT4961 [1,1,0,0,0,0|2,0,0]=4 380 B7R0.4 C[S@@](=O)CCCCN RT4965 [1,1,0,0,0,0|2,0,0]=4 381 B7R0.4 C\C=C\CCC(=O)[O-] HL0269 [1,1,0,0,0,0|0,0,2]=4 382 B7R0.4 O=C(Cl)CCCCBr HL2752 [1,1,0,0,0,0|1,0,0]=3 383 B7R0.4 O=C(Cl)CCCCCl LT3549 [1,1,0,0,0,0|1,0,0]=3 384 B7R0.4 O=C(Cl)COCCCl RT17538 [1,1,0,0,0,0|2,0,0]=4 385 B7R0.4 O=C(Cl)OCCCCl LT2580 [1,1,0,0,0,0|2,0,0]=4 386 B7R0.4 O=C(O)CCCCBr JZ0370 [1,1,0,0,0,0|0,0,0]=2 387 B7R0.4 O=C(O)CNCCO RT16423 [1,1,0,0,0,0|1,0,0]=3 388 B7R0.4 O=C([O-])CCCCBr LT3131 [1,1,0,0,0,0|0,0,1]=3 389 B7R0.4 O=C([O-])CCCCO YH65793 [1,1,0,0,0,0|0,0,1]=3 390 B7R0.6 CC(=O)CCC(=O)O RT1110 [1,1,0,0,0,0|0,0,1]=3 391 B7R0.6 CC(=O)CCC(C)=O LL0405 [1,1,0,0,0,0|1,0,1]=4 392 B7R0.6 CC(=O)CCC(C)C LL0404 [1,1,0,0,0,0|1,0,0]=3 393 B7R0.6 CC(=O)NCC(=O)O LT7370 [1,1,0,0,0,0|1,0,1]=4 394 B7R0.6 CC(=O)SCC(=O)O RT19781 [1,1,0,0,0,0|1,0,1]=4 395 B7R0.6 CC(C)CCC(=O)O XJ1215 [1,1,0,0,0,0|0,0,0]=2 396 B7R0.6 CC(C)CCC(C)O HL0260 [1,1,0,0,0,0|1,0,1]=4 397 B7R0.6 CC(C)CNC(N)=O RT15753 [1,1,0,0,0,0|2,0,0]=4 398 B7R0.6 CC(C)COC(=O)Cl XJ0965 [1,1,0,0,0,0|2,0,0]=4 399 B7R0.6 CC(O)CCC(C)O JZ2163 [1,1,0,0,0,0|1,0,1]=4 400 B7R0.6 C[S+](C)CCC(=O)O RT0388 [1,1,0,0,0,0|1,0,0]=3 401 B7R0.6 C[S+](C)CCC(=O)[O-] LQ3247 [1,1,0,0,0,0|1,0,1]=4 402 B7R0.6 NC(=O)CCC(=O)O JZ4062 [1,1,0,0,0,0|1,0,1]=4 403 B7R0.6 O=C(O)CCC(=O)O LL0407 [1,1,0,0,0,0|1,0,1]=4 404 B7R0.6 O=C(O)CCC(=O)O XJ4835 [1,1,0,0,0,0|1,0,1]=4 405 B7R0.6 O=C(O)CC[N+](=O)[O-] XJ0882 [1,1,0,0,0,0|2,0,0]=4 406 B7R0.8 CCCCS(=O)(=O)O JZ1954 [1,1,0,0,0,0|1,0,0]=3 407 B7R0.8 O=P(O)(O)CCCBr YH27349 [1,1,0,0,0,0|2,0,0]=4 408 B7R0.13 CC(C)(CN)C(=O)O YH42944 [0,1,0,0,1,0|1,0,0]=3 409 B7R0.13 CC(C)(CN)C(N)=O RT4896 [0,1,0,0,1,0|2,0,0]=4 410 B7R0.13 CC(C)(CO)C(=O)O JZ2632 [0,1,0,0,1,0|1,0,0]=3 411 B7R0.13 CC(C)(ON)C(=O)O YH94045 [0,1,0,0,1,0|2,0,0]=4 412 B7R0.13 CCC(C)(C)C(=O)Cl HL3059 [0,1,0,0,1,0|1,0,0]=3 413 B7R0.13 CCC(C)(N)C(=O)O YH02479 [0,1,0,0,1,0|0,0,0]=2 414 B7R0.13 CCC(C)(O)C(=O)O LT1749 [0,1,0,0,1,0|0,0,0]=2 415 B7R0.13 CCC(F)(F)C(=O)O LQ2142 [0,1,0,0,1,0|1,0,0]=3 416 B7R0.13 CC[C@@](C)(N)C(=O)O LX2334 [0,1,0,0,1,0|0,0,0]=2 417 B7R0.13 CC[C@](C)(N)C(=O)O YH09033 [0,1,0,0,1,0|0,0,0]=2 418 B7R0.13 C[C@@](N)(CO)C(=O)O LX2820 [0,1,0,0,1,0|1,0,0]=3 419 B7R0.13 C[C@@](O)(CBr)C(=O)O RT0187 [0,1,0,0,1,0|1,0,0]=3 420 B7R0.13 C[C@](N)(CO)C(=O)O LX2799 [0,1,0,0,1,0|1,0,0]=3 421 B7R0.15 CCC(CO)C(=O)O RT1245 [0,1,0,0,1,0|0,0,0]=2 422 B7R0.15 CCN(CC)C(C)=O HL0372 [0,1,0,0,1,0|2,0,0]=4 423 B7R0.15 CN[C@@H](CN)C(=O)O RT4912 [0,1,0,0,1,0|1,0,0]=3 424 B7R0.15 COC(OC)C(C)=O LQ3104 [0,1,0,0,1,0|2,0,0]=4 425 B9R0.7 CC(C)C(=O)NCC(=O)O RT5452 [0,1,0,0,0,1|1,0,1]=4 426 B9R0.7 CC(CCC(=O)O)C(=O)O LQ1206 [0,1,0,0,0,1|1,0,1]=4 427 B9R0.7 CC(S)C(=O)NCC(=O)O SY0182 [0,1,0,0,0,1|1,0,1]=4 428 B9R0.24 CCC(O)C#CC(=O)OC XJ6859 [0,1,0,0,0,1|1,0,1]=4 429 B9R0.43 CCC(CC)COC(C)=O LQ3378 [0,1,0,0,0,1|1,0,0]=3 430 B9R0.43 CCN(CC)CCC(C)=O YH66085 [0,1,0,0,0,1|2,0,0]=4 431 B9R0.48 CCCC(=O)NCC(=O)O RT5454 [0,1,0,0,0,1|1,0,1]=4 432 B9R0.48 CCCC(C)CCC(C)=O LQ5431 [0,1,0,0,0,1|1,0,0]=3 433 B9R0.64 CC(C)(CO)NCC(=O)O RT1434 [0,1,0,0,0,1|1,0,0]=3 434 B9R0.6 CCO[C@@H](C)[C@H](N)C(=O)O YH31587 [0,2,0,0,0,0|0,0,0]=2 435 B9R0.27 CCC(=O)C(F)C(=O)OC LT5780 [0,2,0,0,0,0|1,0,1]=4 436 B9R0.27 CC[C@H](C)[C@H](N)C(=O)OC JZ0425 [0,2,0,0,0,0|0,0,0]=2 437 B9R0.32 CC(C)(CO)C(O)C(=O)[O-] RT0442 [0,2,0,0,0,0|1,0,1]=4 438 B9R0.32 CSC(C)(C)[C@@H](N)C(=O)O RT5640 [0,2,0,0,0,0|1,0,0]=3 439 B9R0.41 CCC(CC)C(N)C(=O)O RT4991 [0,2,0,0,0,0|0,0,0]=2 440 B9R0.79 CC(C)[C@@H](O)[C@H](N)C(=O)O RT5540 [0,2,0,0,0,0|1,0,0]=3 441 B9R0.79 CC(C)[C@H](O)[C@@H](N)C(=O)O RT5543 [0,2,0,0,0,0|1,0,0]=3 442 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O RT0431 [0,2,0,0,0,0|0,0,0]=2 443 B9R0.79 C[C@@H](O)[C@H](C)[C@H](N)C(=O)O YH46609 [0,2,0,0,0,0|0,0,0]=2 444 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O YH06891 [0,2,0,0,0,0|0,0,0]=2 445 B9R0.14 O=NN(CCO)CC(=O)O RT16619 [0,2,0,0,0,0|2,0,0]=4 446 B9R0.34 CCCC(O)CC(=O)OC RT1164 [0,2,0,0,0,0|1,0,0]=3 447 B9R0.34 CCOC(=O)CC(=O)CC XJ2812 [0,2,0,0,0,0|1,0,1]=4 448 B9R0.34 CCOC(=O)C[C@@H](O)CBr LT5259 [0,2,0,0,0,0|2,0,0]=4 449 B9R0.34 CCOC(=O)C[C@@H](O)CCl SY0316 [0,2,0,0,0,0|2,0,0]=4 450 B9R0.34 CCOC(=O)C[C@H](O)CBr LT5260 [0,2,0,0,0,0|2,0,0]=4 451 B9R0.34 CCOC(=O)C[C@H](O)CO RT17657 [0,2,0,0,0,0|2,0,0]=4 452 B9R0.34 COCC(=O)CC(=O)OC LT3021 [0,2,0,0,0,0|1,0,1]=4 453 B9R0.53 CC(=O)NC(C)CC(=O)O CJ2778 [0,2,0,0,0,0|0,0,1]=3 454 B9R0.53 CC(C)C[C@H](N)CC(=O)O YH47842 [0,2,0,0,0,0|1,0,0]=3 455 B9R0.53 CN(C)C[C@H](O)CC(=O)O RT1299 [0,2,0,0,0,0|1,0,0]=3 456 B9R0.53 O=C(O)CC(O)CC(=O)O RT0446 [0,2,0,0,0,0|1,0,1]=4 457 B9R0.58 C[C@@](O)(CCO)CC(=O)[O-] RT1240 [0,2,0,0,0,0|0,0,1]=3 458 B9R0.26 CC\C(=C\C(=O)OC)OC YH22453 [0,2,0,0,0,0|0,0,2]=4 459 B9R0.26 COC(=O)CC(OC)OC LT7458 [0,2,0,0,0,0|1,0,0]=3 460 B9R0.39 CCC(CC(=O)O)C(=O)O JZ4023 [0,2,0,0,0,0|0,0,1]=3 461 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O M0403087 [0,2,0,0,0,0|1,0,1]=4 462 B9R0.22 C=CC(C)(C)CC(=O)OC LT5121 [0,2,0,0,0,0|0,0,2]=4 463 B9R0.22 CNC(=O)CC(C)(C)NC RT0542 [0,2,0,0,0,0|2,0,0]=4 464 B9R0.10 CC(C)(C)[C@H](N)CC(=O)O YH57331 [0,2,0,0,0,0|1,0,0]=3 465 B9R0.11 C[C@@](N)(CC(=O)O)C(=O)O RT5324 [0,2,0,0,0,0|1,0,1]=4 466 B9R0.11 C[C@](N)(CC(=O)O)C(=O)O RT5323 [0,2,0,0,0,0|1,0,1]=4 467 B7R1.1 CNC1CCOC1 YH51455 [1,0,0,1,0,0|1,0,1]=4 468 B7R1.1 OCC1CC=CC1 YH65504 [1,0,0,1,0,0|2,0,0]=4 469 B7R1.2 CC1=CC(=O)CC1 HL2331 [1,0,0,1,0,0|0,0,2]=4 470 B7R1.2 CC1CCC(=O)C1 XJ1883 [1,0,0,1,0,0|0,0,0]=2 471 B7R1.2 CC1CSC(=O)S1 RT14660 [1,0,0,1,0,0|2,0,0]=4 472 B7R1.2 CN1CCC(=O)C1 XJ6122 [1,0,0,1,0,0|1,0,0]=3 473 B7R1.2 CN1CCC(O)C1 LX2405 [1,0,0,1,0,0|1,0,1]=4 474 B7R1.2 CN1CC[C@@H](O)C1 YH22686 [1,0,0,1,0,0|1,0,1]=4 475 B7R1.2 CN1CC[C@H](O)C1 XJ6769 [1,0,0,1,0,0|1,0,1]=4 476 B7R1.2 C[C@H]1COC(=O)N1 YH59595 [1,0,0,1,0,0|2,0,0]=4 477 B7R1.2 N[C@@H]1CC[C@@H](O)C1 YH65478 [1,0,0,1,0,0|1,0,1]=4 478 B7R1.2 N[C@H]1CC[C@@H](O)C1 YH24807 [1,0,0,1,0,0|1,0,1]=4 479 B7R1.2 N[C@H]1CC[C@H](O)C1 YH65948 [1,0,0,1,0,0|1,0,1]=4 480 B7R1.2 O=C1CC(O)CN1 RT4517 [1,0,0,1,0,0|2,0,0]=4 481 B7R1.2 O=C1C[C@@H](O)CN1 RT3914 [1,0,0,1,0,0|2,0,0]=4 482 B7R1.2 O=C1C[C@H](O)CN1 M0400303 [1,0,0,1,0,0|2,0,0]=4 483 B7R1.3 BrC1CCOCC1 YH49891 [1,0,0,1,0,0|1,0,1]=4 484 B7R1.3 CC1CCCCC1 LQ0421 [1,0,0,1,0,0|1,0,1]=4 485 B7R1.3 CC1CCNCC1 HL0233 [1,0,0,1,0,0|1,0,1]=4 486 B7R1.3 CN1CCOCC1 LT7334 [1,0,0,1,0,0|1,0,1]=4 487 B7R1.3 C[C@H]1CCCNC1 HL0232 [1,0,0,1,0,0|2,0,0]=4 488 B7R1.3 NC1CCOCC1 LT5833 [1,0,0,1,0,0|1,0,1]=4 489 B7R1.3 NC1CCOCC1 YH54791 [1,0,0,1,0,0|1,0,1]=4 490 B7R1.3 OC1CCOCC1 HL2134 [1,0,0,1,0,0|1,0,1]=4 491 B7R1.3 OC1CCOCC1 YH45458 [1,0,0,1,0,0|1,0,1]=4 492 B7R1.10 COC1CC(=O)C1 YH53549 [1,0,0,1,0,0|1,0,0]=3 493 B7R1.25 CC1(CO)CCO1 YH09979 [1,0,0,1,0,0|1,0,1]=4 494 B7R1.20 O=C(O)CC1CC1 LQ2859 [1,0,0,1,0,0|0,0,0]=2 495 B7R1.14 O=S1(=O)CCCC1 JZ0025 [1,0,0,1,0,0|1,0,1]=4 496 B7R1.18 O=C(Cl)C1CCC1 HL2843 [1,0,0,1,0,0|1,0,0]=3 497 B7R1.18 O=C(O)C1CCC1 LT4667 [1,0,0,1,0,0|0,0,0]=2 498 B7R1.18 O=C(O)C1CCO1 YH90563 [1,0,0,1,0,0|1,0,0]=3 499 B7R1.18 O=C(O)C1CNC1 RT5032 [1,0,0,1,0,0|1,0,0]=3 500 B7R1.18 O=C(O)C1CNC1 YH21684 [1,0,0,1,0,0|1,0,0]=3 501 B7R1.18 O=C(O)[C@@H]1CCN1 RT5004 [1,0,0,1,0,0|1,0,0]=3 502 B7R1.19 CC(=O)C1(C)CC1 JZ4659 [0,0,0,1,1,0|1,0,0]=3 503 B7R1.19 CC1(C(=O)O)CC1 LT5850 [0,0,0,1,1,0|0,0,0]=2 504 B7R1.19 NC1(C(=O)O)CC1 JZ5499 [0,0,0,1,1,0|1,0,0]=3 505 B7R1.19 NC1(C(=O)O)CC1 YH13989 [0,0,0,1,1,0|1,0,0]=3 506 B7R1.19 O=C(O)C1(O)CC1 LX2695 [0,0,0,1,1,0|1,0,0]=3 507 B9R1.1 CCN1CCC(=O)CC1 XJ2485 [0,0,0,1,0,1|2,0,0]=4 508 B9R1.35 CC1CC[C@@H](C(=O)O)N1 YH93916 [0,0,0,1,0,1|0,0,0]=2 509 B9R1.35 CC1NC(C(=O)O)CS1 RT15646 [0,0,0,1,0,1|1,0,0]=3 510 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 YH45929 [0,0,0,1,0,1|2,0,0]=4 511 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 JZ0404 [0,0,0,1,0,1|2,0,0]=4 512 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 LQ3156 [0,0,0,1,0,1|2,0,0]=4 513 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 LT1116 [0,0,0,1,0,1|2,0,0]=4 514 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 LT1117 [0,0,0,1,0,1|2,0,0]=4 515 B9R1.35 O=C(O)[C@@H]1C[C@H](S)CN1 YH39572 [0,0,0,1,0,1|2,0,0]=4 516 B9R1.35 O=C(O)[C@H]1C[C@@H](F)CN1 LT1114 [0,0,0,1,0,1|2,0,0]=4 517 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 LQ2269 [0,0,0,1,0,1|2,0,0]=4 518 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 YH18351 [0,0,0,1,0,1|2,0,0]=4 519 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 HL2541 [0,0,0,1,0,1|2,0,0]=4 520 B9R1.35 O=C(O)[C@H]1C[C@H](O)CN1 LL2236 [0,0,0,1,0,1|2,0,0]=4 521 B9R1.35 O=C1CCC(C(=O)O)C1 XJ0255 [0,0,0,1,0,1|1,0,1]=4 522 B9R1.35 O=C1CCC(C(=O)O)N1 JZ1425 [0,0,0,1,0,1|1,0,1]=4 523 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 JZ1638 [0,0,0,1,0,1|1,0,1]=4 524 B9R1.35 O=C1CC[C@H](C(=O)O)N1 JZ1444 [0,0,0,1,0,1|1,0,1]=4 525 B9R1.35 O=C1CC[C@H](C(=O)O)O1 YH05861 [0,0,0,1,0,1|1,0,1]=4 526 B9R1.35 O=C1CC[C@H](C(=O)O)O1 YH46331 [0,0,0,1,0,1|1,0,1]=4 527 B9R1.49 CN1CCCC(=O)CC1 CJ2109 [0,0,0,1,0,1|2,0,0]=4 528 B9R1.49 CN1CCNC(=O)CC1 LQ2863 [0,0,0,1,0,1|2,0,0]=4 529 B9R1.49 CN1CCNC(=O)CC1 YH09522 [0,0,0,1,0,1|2,0,0]=4 530 B9R1.86 O=C(O)CC1CC1CS RT19795 [0,0,0,1,0,1|1,0,0]=3 531 B9R1.147 CC1(CCC(=O)O)N=N1 RT13353 [0,0,0,1,0,1|2,0,0]=4 532 B9R1.3 CC1CCCC(=O)C1=O XJ2361 [0,1,0,1,0,0|1,0,1]=4 533 B9R1.37 CC1=C(O)C(=O)OC1C LT2601 [0,1,0,1,0,0|0,0,2]=4 534 B9R1.41 C[C@H]1CCN[C@@H]1C(=O)O LX2597 [0,1,0,1,0,0|0,0,0]=2 535 B9R1.41 NN1CCC[C@@H]1C(=O)O RT5473 [0,1,0,1,0,0|2,0,0]=4 536 B9R1.41 N[C@@H]1CCC[C@@H]1C(=O)O YH58047 [0,1,0,1,0,0|1,0,0]=3 537 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O HL3616 [0,1,0,1,0,0|1,0,0]=3 538 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O XJ4455 [0,1,0,1,0,0|1,0,0]=3 539 B9R1.41 O=C(O)[C@@H]1NCC[C@H]1O RT15056 [0,1,0,1,0,0|1,0,0]=3 540 B9R1.110 N[C@@H](C(=O)O)C1CCC1 LX3279 [0,1,0,1,0,0|0,0,0]=2 541 B9R1.110 N[C@H](C(=O)O)C1CCC1 YH03378 [0,1,0,1,0,0|0,0,0]=2 542 B9R1.7 CCC[C@H]1COC(=O)C1 YH66390 [0,1,0,1,0,0|0,0,0]=2 543 B9R1.7 CCOC1CCC(=O)N1 YH59072 [0,1,0,1,0,0|2,0,0]=4 544 B9R1.13 O=C(Cl)CC1CCCC1 HL0661 [0,1,0,1,0,0|1,0,0]=3 545 B9R1.13 O=C(Cl)OC1CCCC1 XJ5552 [0,1,0,1,0,0|2,0,0]=4 546 B9R1.13 O=C(O)CC1CCCC1 HL0662 [0,1,0,1,0,0|0,0,0]=2 547 B9R1.13 O=C(O)CC1CCCN1 RT14441 [0,1,0,1,0,0|0,0,0]=2 548 B9R1.13 O=C(O)CC1CCSS1 YH57107 [0,1,0,1,0,0|1,0,0]=3 549 B9R1.13 O=C(O)C[C@@H]1CCCN1 LQ5306 [0,1,0,1,0,0|0,0,0]=2 550 B9R1.13 O=C(O)C[C@@H]1CCNC1 YH28994 [0,1,0,1,0,0|0,0,0]=2 551 B9R1.13 O=C(O)C[C@H]1CCNC1 LX2326 [0,1,0,1,0,0|0,0,0]=2 552 B9R1.13 O=C([O-])CC1CCCC1 HL0733 [0,1,0,1,0,0|0,0,1]=3 553 B9R1.34 CC1=CC(=O)CC(C)C1 HL0663 [0,1,0,1,0,0|1,0,0]=3 554 B9R1.38 CC1(C)CC(=O)OC1=O YH39976 [0,1,0,1,0,0|1,0,1]=4 555 B9R1.66 CC1(O)CCOC(=O)C1 HL0327 [0,1,0,1,0,0|0,0,0]=2 556 B9R1.171 NC1(CC(=O)O)CCC1 YH08697 [0,1,0,1,0,0|0,0,0]=2 557 B9R1.128 O=C(O)CC1(CO)CC1 YH90917 [0,1,0,1,0,0|0,0,0]=2 558 B9R2.25 O=C1OC(=O)C2CC12 LX3207 [0,0,0,2,0,0|1,0,1]=4 559 B5R0.5 C=C(C)C(=O)O XJ0087 [1,0,0,0,1,0|0,0,2]=4 560 B5R0.5 C=C(C)C(C)C LQ1068 [1,0,0,0,1,0|2,0,0]=4 561 B5R0.5 CC(=O)C(C)Br LQ1437 [1,0,0,0,1,0|2,0,0]=4 562 B5R0.5 CC(=O)C(C)S LT2609 [1,0,0,0,1,0|2,0,0]=4 563 B5R0.5 CC(=O)N(C)C LT7398 [1,0,0,0,1,0|2,0,0]=4 564 B5R0.5 CC(Br)C(=O)O LQ1147 [1,0,0,0,1,0|1,0,0]=3 565 B5R0.5 CC(C)B(O)O XJ6433 [1,0,0,0,1,0|1,0,1]=4 566 B5R0.5 CC(C)C(=O)[O-] JZ5651 [1,0,0,0,1,0|0,0,1]=3 567 B5R0.5 CC(C)C(=O)[O-] YH98974 [1,0,0,0,1,0|0,0,1]=3 568 B5R0.5 CC(C)C(C)O LQ1149 [1,0,0,0,1,0|1,0,1]=4 569 B5R0.5 CC(C)C(N)=O LQ1071 [1,0,0,0,1,0|1,0,0]=3 570 B5R0.5 CC(C)N(=O)=O XJ0090 [1,0,0,0,1,0|1,0,1]=4 571 B5R0.5 CC(O)C(=O)[O-] HL1943 [1,0,0,0,1,0|1,0,1]=4 572 B5R0.5 CC(O)C(=O)[O-] LT7892 [1,0,0,0,1,0|1,0,1]=4 573 B5R0.5 CC(O)C(=O)[O-] XJ1528 [1,0,0,0,1,0|1,0,1]=4 574 B5R0.5 CN(C)C(=O)Cl LT7881 [1,0,0,0,1,0|2,0,0]=4 575 B5R0.5 C[C@@H](Cl)C(=O)O XJ3332 [1,0,0,0,1,0|1,0,0]=3 576 B5R0.5 C[C@H](N)C(=O)O JZ0471 [1,0,0,0,1,0|1,0,0]=3 577 B5R0.5 C[C@H](N)C(N)=O LQ3255 [1,0,0,0,1,0|2,0,0]=4 578 B5R0.5 C[C@H](N)C(N)=O RT5023 [1,0,0,0,1,0|2,0,0]=4 579 B5R0.5 C[C@H](O)C(=O)O XJ1388 [1,0,0,0,1,0|1,0,0]=3 580 B5R0.5 C[C@H](O)C(=O)[O-] HL4794 [1,0,0,0,1,0|1,0,1]=4 581 B5R0.5 O=C(O)C(Br)I RT0702 [1,0,0,0,1,0|2,0,0]=4 582 B5R0.5 O=C(O)C(Cl)Br JZ2788 [1,0,0,0,1,0|2,0,0]=4 583 B5R0.5 O=C(O)C(Cl)Cl LT7767 [1,0,0,0,1,0|2,0,0]=4 584 B5R0.5 O=C(O)C(Cl)I RT0646 [1,0,0,0,1,0|2,0,0]=4 585 B5R0.5 O=C(O)C(I)I RT0771 [1,0,0,0,1,0|2,0,0]=4 586 B5R0.5 [2H]C(=O)N(C)C JZ2134 [1,0,0,0,1,0|2,0,0]=4 587 B9R0.1 COC(C)CCOC(=O)Cl JZ0071 [0,0,0,0,0,2|2,0,0]=4 588 B9R0.1 COC(C)CCOC(C)=O XJ2686 [0,0,0,0,0,2|2,0,0]=4