0 B9R0.5 CCCCCC(=O)CCC XJ2740 [0,0,0,0,0,0|1,0,2]=3 1 B9R0.5 CCCCOC(=O)CCC LQ0432 [0,0,0,0,0,0|2,0,1]=3 2 B9R0.5 CCCCOC(=O)CCS XJ4276 [0,0,0,0,0,0|3,0,1]=4 3 B9R0.5 CCOC(=O)CCCCN LQ4498 [0,0,0,0,0,0|1,0,2]=3 4 B9R0.5 CCOC(=O)COCCCl YH39718 [0,0,0,0,0,0|2,0,1]=3 5 B9R0.5 CCO\C=C\C(=O)OCC HL0560 [0,0,0,0,0,0|1,0,0]=1 6 B9R0.5 CCO\C=C\C(=O)OCC LQ2963 [0,0,0,0,0,0|1,0,0]=1 7 B8R0.1 C(=O)\C=C\C(=O)OCC JZ2204 [1,0,0,0,0,0|1,0,1]=3 8 B8R0.1 CCCC(=O)OCSC XJ6296 [1,0,0,0,0,0|3,0,0]=4 9 B8R0.1 CCCOC(=O)CCC XJ0331 [1,0,0,0,0,0|2,0,0]=3 10 B8R0.1 CCCOC(=O)OCCl RT17526 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.1 CCOC(=O)CCCBr LT5161 [1,0,0,0,0,0|1,0,1]=3 12 B8R0.1 CCOC(=O)CCCN JZ3049 [1,0,0,0,0,0|1,0,1]=3 13 B8R0.1 CCOC(=O)CCSC LT5684 [1,0,0,0,0,0|1,0,1]=3 14 B8R0.1 CCOC(=O)COCCl RT0554 [1,0,0,0,0,0|2,0,1]=4 15 B8R0.1 CCOC(=O)NCCBr RT0086 [1,0,0,0,0,0|2,0,0]=3 16 B8R0.1 CCOC(=O)NCCCl YH11214 [1,0,0,0,0,0|2,0,0]=3 17 B8R0.1 CCOC(=O)\C=C\CBr LT2980 [1,0,0,0,0,0|1,0,0]=2 18 B8R0.1 CCOCC(=O)OCC LQ1457 [1,0,0,0,0,0|1,0,1]=3 19 B8R0.4 CCC\C=C\C=C\C=O LT5073 [1,0,0,0,0,0|2,0,1]=4 20 B8R0.6 CCCCCC(=O)CC HL1322 [1,0,0,0,0,0|0,0,2]=3 21 B8R0.6 CCCCCC(=O)OC HL1324 [1,0,0,0,0,0|0,0,2]=3 22 B8R0.6 CCCCOC(=O)CCl HL0074 [1,0,0,0,0,0|2,0,1]=4 23 B8R0.6 CCCCOC(=O)CO LT4349 [1,0,0,0,0,0|2,0,1]=4 24 B8R0.6 CCC\C=C\C(=O)OC JZ1988 [1,0,0,0,0,0|0,0,0]=1 25 B8R0.6 CCO\C=C\C(=O)CC RT16428 [1,0,0,0,0,0|1,0,0]=2 26 B8R0.6 COC(=O)CCCCCl XJ4043 [1,0,0,0,0,0|1,0,2]=4 27 B8R0.6 COC(=O)CCCCO RT18638 [1,0,0,0,0,0|1,0,2]=4 28 B8R0.6 COC(=O)COCCCl XJ6460 [1,0,0,0,0,0|2,0,1]=4 29 B10R0.1 CCCCC#CC(=O)OCC JZ5167 [0,1,0,0,0,0|0,0,2]=3 30 B10R0.1 CCCCCOC(=O)CCC XJ0918 [0,1,0,0,0,0|1,0,2]=4 31 B10R0.1 CCOC(=O)CCCCCN XJ0704 [0,1,0,0,0,0|0,0,2]=3 32 B10R0.2 CCCC(O)CC(=O)OCC HL2209 [0,1,0,0,0,0|0,0,2]=3 33 B10R0.2 CCOC(=N)CC(=O)OCC JZ0689 [0,1,0,0,0,0|1,0,1]=3 34 B10R0.2 CCOC(=O)CC(=O)COC YH12891 [0,1,0,0,0,0|1,0,1]=3 35 B10R0.2 CCOC(=O)CC(=O)OCC XJ0321 [0,1,0,0,0,0|1,0,1]=3 36 B10R0.2 CCOC(=O)OC(=O)OCC XJ1843 [0,1,0,0,0,0|2,0,0]=3 37 B10R0.2 CCOC(=O)\C=C(/C)OCC XJ1537 [0,1,0,0,0,0|1,0,0]=2 38 B10R0.2 CCOC(=[NH2+])CC(=O)OCC JZ0696 [0,1,0,0,0,0|1,0,1]=3 39 B10R0.3 CCOC(=O)C#CCC(C)O CJ3004 [0,1,0,0,0,0|0,0,2]=3 40 B10R0.3 CCOC(=O)\C=C\C=C(C)C RT1214 [0,1,0,0,0,0|0,0,2]=3 41 B10R0.3 CCOC(=O)\C=C\CC(C)C RT1131 [0,1,0,0,0,0|0,0,0]=1 42 B10R0.6 CCCCCC(=O)OC(C)C HL2217 [0,1,0,0,0,0|0,0,2]=3 43 B10R0.6 CCCCOC(=O)CC(C)C LQ0430 [0,1,0,0,0,0|2,0,1]=4 44 B10R0.19 CCCCC(Br)C(=O)OCC LQ1177 [0,1,0,0,0,0|0,0,2]=3 45 B10R0.91 CCCCCC(=O)CCCC LQ1465 [0,1,0,0,0,0|1,0,2]=4 46 B10R0.91 CCCCOC(=O)CCCC HL0105 [0,1,0,0,0,0|2,0,1]=4 47 B10R0.108 C\C=C(C)\C=C\C(=O)OCC RT18867 [0,1,0,0,0,0|0,0,2]=3 48 B10R1.10 CCCC1CCCC(=O)O1 LQ1386 [0,0,0,1,0,0|2,0,1]=4 49 B10R1.11 CCOC(=O)C1=CC=CN1 LX2718 [0,0,0,1,0,0|1,0,2]=4 50 B10R1.11 CCOC(=O)C1=CC=CS1 HL2383 [0,0,0,1,0,0|1,0,2]=4 51 B10R1.11 CCOC(=O)C1=CNC=N1 XJ4741 [0,0,0,1,0,0|2,0,1]=4 52 B10R1.11 CCOC(=O)C1=CNN=C1 RT14133 [0,0,0,1,0,0|2,0,1]=4 53 B10R1.11 CCOC(=O)C1=CSC=N1 LQ3748 [0,0,0,1,0,0|2,0,1]=4 54 B10R1.11 CCOC(=O)[C@@H]1CSCN1 HL4803 [0,0,0,1,0,0|2,0,1]=4 55 B10R1.29 O=C1OCCN1CCCO RT0125 [0,0,0,1,0,0|2,0,1]=4 56 B10R1.78 O=C1CCCCCCCN1 JZ4295 [0,0,0,1,0,0|1,0,2]=4 57 B10R1.135 CCOC(=O)C1CC1CO YH36342 [0,0,0,1,0,0|1,0,2]=4 58 B7R0.1 CCC\C=C/CCC LQ3284 [2,0,0,0,0,0|0,0,1]=3 59 B7R0.1 CCC\C=C/CCO JZ4690 [2,0,0,0,0,0|1,0,1]=4 60 B7R0.1 CC\C=C/CCCO XJ3057 [2,0,0,0,0,0|1,0,1]=4 61 B7R0.1 CC\C=C\C=C\CO RT14062 [2,0,0,0,0,0|1,0,1]=4 62 B7R0.3 CCCCC(=O)CC XJ0362 [2,0,0,0,0,0|0,0,1]=3 63 B7R0.3 CCCCC(=O)NC HL3084 [2,0,0,0,0,0|1,0,1]=4 64 B7R0.3 CCCOC(=O)CCl HL2914 [2,0,0,0,0,0|2,0,0]=4 65 B7R0.3 CCCOC(=O)CN LQ3564 [2,0,0,0,0,0|2,0,0]=4 66 B7R0.3 CCOCC(=O)OC RT17745 [2,0,0,0,0,0|1,0,1]=4 67 B7R0.3 CC\C(C)=C\CCBr JZ5314 [2,0,0,0,0,0|2,0,0]=4 68 B7R0.3 COC(=O)CCCCl LT5164 [2,0,0,0,0,0|1,0,1]=4 69 B7R0.3 COC(=O)CCCO RT0271 [2,0,0,0,0,0|1,0,1]=4 70 B7R0.3 COC(=O)CCSC LQ3661 [2,0,0,0,0,0|1,0,1]=4 71 B7R0.3 COC(=O)\C=C\CBr XJ1572 [2,0,0,0,0,0|1,0,0]=3 72 B7R0.3 COCCC(=O)OC LQ2522 [2,0,0,0,0,0|1,0,1]=4 73 B7R0.3 CO\C=C\C(=O)OC HL3008 [2,0,0,0,0,0|1,0,0]=3 74 B7R0.7 C=C(OCC)OCC YH65772 [2,0,0,0,0,0|2,0,0]=4 75 B7R0.7 CCCC(=O)OCCl LQ4784 [2,0,0,0,0,0|1,0,0]=3 76 B7R0.7 CCCS(=O)CCC LQ2622 [2,0,0,0,0,0|2,0,0]=4 77 B7R0.7 CCNC(=O)NCC XJ1156 [2,0,0,0,0,0|2,0,0]=4 78 B7R0.7 CCOC(=O)CC#N LT6197 [2,0,0,0,0,0|1,0,1]=4 79 B7R0.7 CCOC(=O)CC=O YH56003 [2,0,0,0,0,0|1,0,1]=4 80 B7R0.7 CCOC(=O)CCCl XJ1154 [2,0,0,0,0,0|1,0,0]=3 81 B7R0.7 CCOC(=O)CCN LT4188 [2,0,0,0,0,0|1,0,0]=3 82 B7R0.7 CCOC(=O)CCS LQ2910 [2,0,0,0,0,0|1,0,0]=3 83 B7R0.7 CCOC(=O)CNN JZ3067 [2,0,0,0,0,0|2,0,0]=4 84 B7R0.7 CCOC(=O)OCCl RT1170 [2,0,0,0,0,0|2,0,0]=4 85 B7R0.7 CCOC(=O)\C=C/Br YH66073 [2,0,0,0,0,0|1,0,0]=3 86 B7R0.7 CCOC(=S)SCC XJ1157 [2,0,0,0,0,0|1,1,0]=4 87 B7R0.7 CCOC(=S)SCC XJ1158 [2,0,0,0,0,0|1,1,0]=4 88 B7R0.7 CCOC(=S)SCC XJ1396 [2,0,0,0,0,0|1,1,0]=4 89 B7R0.7 CCOS(=O)OCC XJ1159 [2,0,0,0,0,0|2,0,0]=4 90 B7R0.7 [C-]#[N+]CC(=O)OCC XJ2343 [2,0,0,0,0,0|1,0,1]=4 91 B7R0.4 CCCCOC(C)=O HL1469 [2,0,0,0,0,0|1,0,1]=4 92 B7R0.4 CCCCSC(C)=O LQ1519 [2,0,0,0,0,0|1,0,1]=4 93 B7R0.4 CCC\C=C\C(=O)O JZ4447 [2,0,0,0,0,0|0,0,0]=2 94 B7R0.4 CCC\C=C\C(C)=O XJ1585 [2,0,0,0,0,0|0,0,0]=2 95 B7R0.4 COC\C=C\C(=O)O RT17693 [2,0,0,0,0,0|1,0,0]=3 96 B9R0.4 CC(C)OC(=O)CCCBr YH15046 [1,1,0,0,0,0|1,0,1]=4 97 B9R0.18 CCCCC(=O)CCCC XJ0861 [1,1,0,0,0,0|1,0,1]=4 98 B9R0.18 CCCNC(=O)NCCC RT0210 [1,1,0,0,0,0|2,0,0]=4 99 B9R0.34 CCOC(=O)CC(=O)CBr JZ3662 [1,1,0,0,0,0|1,0,1]=4 100 B9R0.34 CCOC(=O)CC(=O)CC XJ2812 [1,1,0,0,0,0|0,0,1]=3 101 B9R0.34 CCOC(=O)CC(=O)CCl JZ0314 [1,1,0,0,0,0|1,0,1]=4 102 B9R0.34 CCOC(=O)CC(=O)NC LX2309 [1,1,0,0,0,0|1,0,1]=4 103 B9R0.34 CCOC(=O)C[C@@H](O)CBr LT5259 [1,1,0,0,0,0|1,0,1]=4 104 B9R0.34 CCOC(=O)C[C@@H](O)CCl SY0316 [1,1,0,0,0,0|1,0,1]=4 105 B9R0.34 CCOC(=O)C[C@H](O)CBr LT5260 [1,1,0,0,0,0|1,0,1]=4 106 B9R0.34 CCOC(=O)C[C@H](O)CO RT17657 [1,1,0,0,0,0|1,0,1]=4 107 B9R0.34 CCOC(=O)NC(=S)CC RT0256 [1,1,0,0,0,0|1,0,0]=3 108 B9R0.34 CCOC(=O)\C=C(/C)C=O LT7922 [1,1,0,0,0,0|1,0,1]=4 109 B9R0.34 CCOC(=O)\C=C(/C)CBr RT0107 [1,1,0,0,0,0|1,0,0]=3 110 B9R0.34 CCOC(=O)\C=C(\C)CBr RT0108 [1,1,0,0,0,0|1,0,0]=3 111 B9R0.34 CCOC(=O)\C=C(\C)NC YH91127 [1,1,0,0,0,0|1,0,0]=3 112 B9R0.35 CCNC(=O)C(=O)NCC LQ1175 [1,1,0,0,0,0|2,0,0]=4 113 B9R0.35 CCOC(=N)C(=O)OCC YH06755 [1,1,0,0,0,0|1,0,0]=3 114 B9R0.35 CCOC(=N)C(=O)OCC YH19941 [1,1,0,0,0,0|1,0,0]=3 115 B9R0.35 CCOC(=O)C(=O)OCC LQ0292 [1,1,0,0,0,0|1,0,0]=3 116 B9R0.35 CCOC(=O)C(Cl)OCC LQ4835 [1,1,0,0,0,0|1,0,1]=4 117 B9R0.35 CCOC(=O)C(O)OCC RT1141 [1,1,0,0,0,0|1,0,1]=4 118 B9R0.48 CCCC(=O)OCC(C)C XJ0914 [1,1,0,0,0,0|2,0,0]=4 119 B9R0.48 CCOC(=O)CCN(C)C LQ4191 [1,1,0,0,0,0|1,0,1]=4 120 B9R0.48 CCOC(=O)\C=C/C(=O)O RT18747 [1,1,0,0,0,0|1,0,1]=4 121 B9R0.48 CCOC(=O)\C=C\C(=O)[O-] RT0568 [1,1,0,0,0,0|1,0,1]=4 122 B9R0.48 CCOC(=O)\C=C\C(=O)[O-] RT0768 [1,1,0,0,0,0|1,0,1]=4 123 B9R0.48 CCOC(=O)\C=C\C(=O)[O-] RT0833 [1,1,0,0,0,0|1,0,1]=4 124 B9R0.48 CCOC(=O)\C=C\N(C)C XJ1570 [1,1,0,0,0,0|1,0,0]=3 125 B9R0.48 CCOC(=O)\C=C\N(C)C YH96031 [1,1,0,0,0,0|1,0,0]=3 126 B9R0.2 CCC\C=C\COC(C)=O HL2284 [1,1,0,0,0,0|0,0,2]=4 127 B9R0.45 CCCC\C=C\CCCC JZ3144 [1,1,0,0,0,0|1,0,1]=4 128 B9R0.1 CCC(=O)OCCC(C)C XJ0333 [1,1,0,0,0,0|1,0,1]=4 129 B9R0.1 COC(=O)\C=C\CN(C)C RT4829 [1,1,0,0,0,0|1,0,0]=3 130 B9R0.24 CCC(O)C#CC(=O)OC XJ6859 [1,1,0,0,0,0|0,0,2]=4 131 B9R0.47 CCCCOC(=O)C(C)C LL0290 [1,1,0,0,0,0|1,0,1]=4 132 B9R0.50 CCC\C=C\C(OC)OC XJ4421 [1,1,0,0,0,0|0,0,2]=4 133 B11R0.4 CCCCCCCC(=O)OCC XJ0359 [0,2,0,0,0,0|0,0,2]=4 134 B11R0.4 CCCCC\C=C\C(=O)OCC JZ3092 [0,2,0,0,0,0|0,0,0]=2 135 B11R0.4 CCOC(=O)CCCCCCBr XJ4998 [0,2,0,0,0,0|0,0,2]=4 136 B11R0.4 CCOC(=O)CCCCCCN XJ5003 [0,2,0,0,0,0|0,0,2]=4 137 B11R0.5 CCOC(=O)CC(=O)CCOC XJ6768 [0,2,0,0,0,0|0,0,1]=3 138 B11R0.62 CCOC(=O)C#CC(=O)OCC XJ1329 [0,2,0,0,0,0|1,0,1]=4 139 B11R0.62 CCOC(=O)CCC(=O)OCC XJ0500 [0,2,0,0,0,0|1,0,1]=4 140 B11R0.62 CCOC(=O)\C=C/C(=O)OCC YH34085 [0,2,0,0,0,0|0,0,1]=3 141 B11R0.62 CCOC(=O)\N=N\C(=O)OCC JZ1836 [0,2,0,0,0,0|2,0,0]=4 142 B11R0.81 CCCCCCC(=O)OCCC JZ3261 [0,2,0,0,0,0|0,0,2]=4 143 B11R0.155 CCOC(=O)[C@@H](N)CCCCN JZ1458 [0,2,0,0,0,0|0,0,2]=4 144 B11R0.1 CCOC(=O)CC(=O)CC(C)O CJ2848 [0,2,0,0,0,0|0,0,1]=3 145 B11R0.177 CCOC(=O)C(=O)C(=O)OCC XJ1071 [0,2,0,0,0,0|1,0,0]=3 146 B11R0.177 CCOC(=O)C(C)C(=O)OCC YH09759 [0,2,0,0,0,0|1,0,1]=4 147 B11R0.177 CCOC(=O)C(F)C(=O)OCC HL0371 [0,2,0,0,0,0|1,0,1]=4 148 B11R0.177 CCOC(=O)C(N)C(=O)OCC LT2000 [0,2,0,0,0,0|1,0,1]=4 149 B11R0.182 CCOC(=O)\C=C(/CBr)OCC XJ1566 [0,2,0,0,0,0|1,0,0]=3 150 B11R0.43 CCOC(=O)C(=O)CC(=O)CC LX3276 [0,2,0,0,0,0|0,0,2]=4 151 B11R0.191 CCCNC(CC)C(=O)OCC RT4934 [0,2,0,0,0,0|1,0,1]=4 152 B11R0.191 CCO\C=C(/C#N)C(=O)OCC YH96896 [0,2,0,0,0,0|1,0,0]=3 153 B11R0.140 CCCCCC(=O)OCCCC HL0238 [0,2,0,0,0,0|0,0,2]=4 154 B11R0.9 CCOC(=O)\C=C\C(OC)OC YH25765 [0,2,0,0,0,0|1,0,0]=3 155 B11R0.9 CCOC(=O)\C=C\N(CC)CC LQ3685 [0,2,0,0,0,0|1,0,0]=3 156 B11R0.9 CCOC(=O)\C=C\N(CC)CC LQ4908 [0,2,0,0,0,0|1,0,0]=3 157 B9R1.15 CCC1CCCCC1=O XJ2656 [1,0,0,1,0,0|1,0,1]=4 158 B9R1.50 O=C1CCCCCCC1 XJ0860 [1,0,0,1,0,0|1,0,1]=4 159 B9R1.50 O=C1CCCCCCN1 YH13198 [1,0,0,1,0,0|1,0,1]=4 160 B9R1.73 CCOC(=O)C1CNC1 YH65805 [1,0,0,1,0,0|1,0,1]=4 161 B9R1.11 COC(=O)C1=CCCC1 RT12020 [1,0,0,1,0,0|0,0,0]=2 162 B9R1.11 COC(=O)C1CCCC1 LQ2705 [1,0,0,1,0,0|0,0,2]=4 163 B9R1.11 COC(=O)C1CCCO1 YH57736 [1,0,0,1,0,0|1,0,1]=4 164 B9R1.11 [C@@H]1(C(=O)OC)CCCN1 RT5470 [1,0,0,1,0,0|1,0,1]=4 165 B11R1.16 CCOC(=O)C1=CCC=CC1 RT16430 [0,1,0,1,0,0|0,0,1]=3 166 B11R1.16 CCOC(=O)C1CCCCC1 XJ2441 [0,1,0,1,0,0|0,0,2]=4 167 B11R1.16 CCOC(=O)C1CCCCN1 YH37453 [0,1,0,1,0,0|0,0,2]=4 168 B11R1.16 CCOC(=O)C1CCCNC1 LT7804 [0,1,0,1,0,0|0,0,2]=4 169 B11R1.16 CCOC(=O)C1CCNCC1 HL3572 [0,1,0,1,0,0|0,0,2]=4 170 B11R1.16 CCOC(=O)C1CCNCC1 JZ1461 [0,1,0,1,0,0|0,0,2]=4 171 B11R1.16 CCOC(=O)C1CNCCN1 YH94175 [0,1,0,1,0,0|1,0,1]=4 172 B11R1.16 CCOC(=O)C1CSCCS1 JZ5390 [0,1,0,1,0,0|1,0,1]=4 173 B11R1.16 CCOC(=O)N1CCCCC1 RT15518 [0,1,0,1,0,0|0,0,2]=4 174 B11R1.16 CCOC(=O)N1CCNCC1 LT7357 [0,1,0,1,0,0|1,0,1]=4 175 B11R1.16 CCOC(=O)[C@@H]1CCCCN1 YH66560 [0,1,0,1,0,0|0,0,2]=4 176 B11R1.16 CCOC(=O)[C@@H]1CCCNC1 LT0510 [0,1,0,1,0,0|0,0,2]=4 177 B11R1.16 CCOC(=O)[C@@H]1CCCNC1 YH38909 [0,1,0,1,0,0|0,0,2]=4 178 B11R1.16 CCOC(=O)[C@H]1CCCNC1 YH57937 [0,1,0,1,0,0|0,0,2]=4 179 B11R1.30 CCOC(=O)CC1CCCO1 RT15058 [0,1,0,1,0,0|0,0,2]=4 180 B11R1.199 CCOC(=O)C1=C(C)C=CN1 YH54651 [0,1,0,1,0,0|0,0,2]=4 181 B11R1.199 CCOC(=O)C1=C(C)N=CN1 YH04679 [0,1,0,1,0,0|1,0,1]=4 182 B11R1.199 CCOC(=O)C1=C(C)N=CS1 LX2073 [0,1,0,1,0,0|1,0,1]=4 183 B11R1.199 CCOC(=O)C1=C(C)NC=C1 JZ4299 [0,1,0,1,0,0|0,0,2]=4 184 B11R1.199 CCOC(=O)C1=C(C)OC=C1 YH52165 [0,1,0,1,0,0|0,0,2]=4 185 B11R1.199 CCOC(=O)C1=C(C)ON=C1 YH04436 [0,1,0,1,0,0|1,0,1]=4 186 B11R1.199 CCOC(=O)C1=C(N)CCC1 LT0730 [0,1,0,1,0,0|0,0,0]=2 187 B11R1.199 CCOC(=O)C1=CNN=C1C RT18136 [0,1,0,1,0,0|1,0,1]=4 188 B11R1.334 CCOC(=O)CC(=O)C1CC1 LQ4454 [0,1,0,1,0,0|0,0,1]=3 189 B11R1.15 CCOC(=O)C1=CNC(C)=N1 YH91397 [0,1,0,1,0,0|1,0,1]=4 190 B11R2.10 O=C1C=C2CNCCC2S1 RT15693 [0,0,0,2,0,0|1,1,0]=4