0 B7R0.10 BrCC(Br)C(Br)CBr LQ1843 [0,0,0,0,0,0|4,0,0]=4 1 B7R0.10 CCC(=O)\C(C)=N\O RT16418 [0,0,0,0,0,0|1,1,2]=4 2 B7R0.10 CCC(C)C(=O)OC XJ1392 [0,0,0,0,0,0|2,1,1]=4 3 B7R0.10 CCC(C)C(N)CO LT7578 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.10 COC(=O)C(Cl)CO LL1708 [0,0,0,0,0,0|2,1,1]=4 5 B7R0.10 COC(=O)[C@@H](C)CO LT7462 [0,0,0,0,0,0|1,1,1]=3 6 B7R0.10 COC(=O)[C@H](N)CO RT5050 [0,0,0,0,0,0|2,1,1]=4 7 B7R0.10 O=C[C@H](O)[C@H](O)CO XJ1003 [0,0,0,0,0,0|2,1,1]=4 8 B7R0.10 OC(CBr)C(O)CBr YH34708 [0,0,0,0,0,0|3,1,0]=4 9 B7R0.10 OC(CS)C(O)CS XJ4944 [0,0,0,0,0,0|2,2,0]=4 10 B7R0.10 OC[C@H](O)[C@H](O)CO LT7467 [0,0,0,0,0,0|2,1,0]=3 11 B7R0.10 O[C@H](CS)[C@@H](O)CS JZ3019 [0,0,0,0,0,0|2,2,0]=4 12 B6R0.1 BrCCC(Br)CBr LQ4943 [1,0,0,0,0,0|3,0,0]=4 13 B6R0.1 C#CC(C)CCC LQ5005 [1,0,0,0,0,0|1,0,1]=3 14 B6R0.1 C#CC(O)CCC XJ0311 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.1 C=CC(N)CCO YH91593 [1,0,0,0,0,0|1,0,2]=4 16 B6R0.1 CCC(C)CC=O JZ5060 [1,0,0,0,0,0|1,0,2]=4 17 B6R0.1 CCC(C)CCO HL0061 [1,0,0,0,0,0|1,0,0]=2 18 B6R0.1 CCC(C)CCO LL2797 [1,0,0,0,0,0|1,0,0]=2 19 B6R0.1 CCC(C)CCO LQ4221 [1,0,0,0,0,0|1,0,0]=2 20 B6R0.1 CCCC(=O)CC HL0062 [1,0,0,0,0,0|1,1,1]=4 21 B6R0.1 CCCC(Br)CBr JZ2283 [1,0,0,0,0,0|2,0,0]=3 22 B6R0.1 CCCC(C)C#N YH11272 [1,0,0,0,0,0|1,0,1]=3 23 B6R0.1 CCCC(C)CC HL0060 [1,0,0,0,0,0|1,0,0]=2 24 B6R0.1 CCC\C(N)=N\O XJ4957 [1,0,0,0,0,0|2,0,1]=4 25 B6R0.1 CCO\C(C)=N\O JZ3459 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.1 CNCC(O)CO LT2424 [1,0,0,0,0,0|2,0,0]=3 27 B6R0.1 COCC(O)CCl HL2667 [1,0,0,0,0,0|3,0,0]=4 28 B6R0.1 COCC(O)CO LT2370 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.1 COC[C@@H](N)CO LX2569 [1,0,0,0,0,0|2,0,0]=3 30 B6R0.1 N[C@H](CS)CCS RT1463 [1,0,0,0,0,0|2,1,0]=4 31 B6R0.1 OCC[C@@H](O)CO YH14636 [1,0,0,0,0,0|1,1,0]=3 32 B6R0.1 OCC[C@H](O)CO LQ5089 [1,0,0,0,0,0|1,1,0]=3 33 B6R0.3 C#CC(O)C(C)C LL0994 [1,0,0,0,0,0|0,1,2]=4 34 B6R0.3 CC(=O)C(C)CO HL2533 [1,0,0,0,0,0|0,1,1]=3 35 B6R0.3 CC(C)[C@@H](C)CO RT0504 [1,0,0,0,0,0|1,0,0]=2 36 B6R0.3 CC(C)[C@H](C)CBr RT1116 [1,0,0,0,0,0|2,0,0]=3 37 B6R0.3 CC(C)[C@H](C)CO RT1115 [1,0,0,0,0,0|1,0,0]=2 38 B6R0.3 CC(C)[C@H](N)CO LT7570 [1,0,0,0,0,0|2,0,0]=3 39 B6R0.3 CC(CO)C(=O)O RT16856 [1,0,0,0,0,0|1,1,1]=4 40 B6R0.3 CCC(=O)N(C)C XJ1308 [1,0,0,0,0,0|1,1,1]=4 41 B6R0.3 CCC(=O)N(C)C XJ1318 [1,0,0,0,0,0|1,1,1]=4 42 B6R0.3 CCC(C)C(C)C LL0990 [1,0,0,0,0,0|1,0,0]=2 43 B6R0.3 CCC(Cl)C(=O)O HL2688 [1,0,0,0,0,0|2,0,1]=4 44 B6R0.3 CCC(N)C(=O)O JZ1396 [1,0,0,0,0,0|2,0,1]=4 45 B6R0.3 CCC(N)C(=O)O JZ1397 [1,0,0,0,0,0|2,0,1]=4 46 B6R0.3 CCC(O)C(C)C LL0993 [1,0,0,0,0,0|0,1,0]=2 47 B6R0.3 CCC(S)C(C)=O LL1144 [1,0,0,0,0,0|0,0,2]=3 48 B6R0.3 CC[C@@H](Br)C(=O)O RT0003 [1,0,0,0,0,0|2,0,1]=4 49 B6R0.3 CC[C@@H](C)C(=O)O RT0213 [1,0,0,0,0,0|2,0,1]=4 50 B6R0.3 CC[C@@H](N)C(=O)O JZ1364 [1,0,0,0,0,0|2,0,1]=4 51 B6R0.3 COC(=O)C(C)C HL1985 [1,0,0,0,0,0|1,1,1]=4 52 B6R0.3 COC(=O)[C@@H](C)O RT0506 [1,0,0,0,0,0|1,1,1]=4 53 B6R0.3 C[C@@H](O)[C@H](N)CO JZ2276 [1,0,0,0,0,0|1,1,0]=3 54 B6R0.3 [C@H](N)(CC)C(=O)O LX2077 [1,0,0,0,0,0|2,0,1]=4 55 B8R0.2 CCC(C)C(C)C(C)O LQ4705 [0,1,0,0,0,0|1,0,0]=2 56 B8R0.2 CCC(O)C(C)[N+](=O)[O-] RT17491 [0,1,0,0,0,0|1,1,1]=4 57 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O LT4749 [0,1,0,0,0,0|2,0,1]=4 58 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O HL3430 [0,1,0,0,0,0|2,0,1]=4 59 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O JZ0521 [0,1,0,0,0,0|2,0,1]=4 60 B8R0.3 CCCC(O)C(C)CC HL2017 [0,1,0,0,0,0|1,1,0]=3 61 B8R0.3 CCCC(O)C(O)CO HL4890 [0,1,0,0,0,0|1,1,0]=3 62 B8R0.3 CCOC(=O)C(N)CO YH58945 [0,1,0,0,0,0|1,1,1]=4 63 B8R0.3 CCOC(=O)[C@@H](N)CO LQ4499 [0,1,0,0,0,0|1,1,1]=4 64 B8R0.3 CC\C=C(/C)C(O)CC HL4673 [0,1,0,0,0,0|1,1,1]=4 65 B8R0.3 O=CC[C@H](O)[C@H](O)CO LT6525 [0,1,0,0,0,0|1,1,1]=4 66 B8R0.13 COC(=O)[C@@](C)(O)CO RT0014 [0,1,0,0,0,0|1,1,1]=4 67 B8R1.5 CC1CCCCC1=O XJ1009 [0,0,0,1,0,0|1,1,1]=4 68 B8R1.5 CC1CCCCC1C XJ1006 [0,0,0,1,0,0|2,0,0]=3 69 B8R1.5 CC1CCCCC1O XJ1008 [0,0,0,1,0,0|1,1,0]=3 70 B8R1.5 CC1CNCCC1=O YH08115 [0,0,0,1,0,0|1,1,1]=4 71 B8R1.5 C[C@@H]1CCCC[C@H]1N YH96335 [0,0,0,1,0,0|2,0,0]=3 72 B8R1.5 NC1CCCCC1N LQ1351 [0,0,0,1,0,0|3,0,0]=4 73 B8R1.5 NC1CCCCC1O JZ2993 [0,0,0,1,0,0|2,1,0]=4 74 B8R1.5 NC1CCCC[C@H]1N RT4156 [0,0,0,1,0,0|3,0,0]=4 75 B8R1.5 NC1COCCC1O YH55045 [0,0,0,1,0,0|1,1,0]=3 76 B8R1.5 N[C@@H]1CCCC[C@H]1N HL4195 [0,0,0,1,0,0|3,0,0]=4 77 B8R1.5 N[C@@H]1CCCC[C@H]1N RT4814 [0,0,0,1,0,0|3,0,0]=4 78 B8R1.5 N[C@@H]1CCCC[C@H]1N XJ1617 [0,0,0,1,0,0|3,0,0]=4 79 B8R1.5 N[C@@H]1CCCC[C@H]1O LQ2896 [0,0,0,1,0,0|2,1,0]=4 80 B8R1.5 N[C@@H]1COCC[C@H]1O RT15009 [0,0,0,1,0,0|1,1,0]=3 81 B8R1.5 N[C@H]1CCCC[C@@H]1N YH46273 [0,0,0,1,0,0|3,0,0]=4 82 B8R1.5 N[C@H]1CCCC[C@H]1N XJ1753 [0,0,0,1,0,0|3,0,0]=4 83 B8R1.5 N[C@H]1COCC[C@@H]1O RT15007 [0,0,0,1,0,0|1,1,0]=3 84 B8R1.5 O=C1CCOCC1O CJ3043 [0,0,0,1,0,0|1,1,1]=4 85 B8R1.5 OC1CCCCC1O LQ1555 [0,0,0,1,0,0|2,1,0]=4 86 B8R1.5 O[C@@H]1CCCC[C@@H]1Cl LT2047 [0,0,0,1,0,0|2,1,0]=4 87 B8R1.5 O[C@@H]1CCCC[C@H]1F XJ1265 [0,0,0,1,0,0|2,1,0]=4 88 B8R1.5 O[C@H]1CCCC[C@H]1O XJ1939 [0,0,0,1,0,0|2,1,0]=4 89 B8R1.5 [NH-][C@@H]1CCCC[C@H]1[NH-] RT4589 [0,0,0,1,0,0|3,0,0]=4 90 B8R1.11 CCC1CCCC1=O XJ2821 [0,0,0,1,0,0|1,1,1]=4 91 B8R1.11 C[C@H]1CNC[C@@H]1CO YH97380 [0,0,0,1,0,0|2,0,0]=3 92 B8R1.11 OC[C@@H]1CC=C[C@@H]1O RT18647 [0,0,0,1,0,0|0,1,2]=4 93 B8R1.50 CC1CCC(C)C1N RT4729 [0,0,0,1,0,0|2,0,0]=3 94 B8R1.50 CC1CCC(O)C1O XJ4948 [0,0,0,1,0,0|2,0,0]=3 95 B8R1.50 CC1CSC(C)C1=O RT4653 [0,0,0,1,0,0|0,2,1]=4 96 B8R1.50 CN1C(=O)CCC1O RT14805 [0,0,0,1,0,0|1,1,1]=4 97 B8R0.19 CC(CCl)OC(C)CCl RT0162 [0,0,0,0,0,1|3,0,0]=4 98 B8R0.19 CC(CO)OC(C)CO RT0004 [0,0,0,0,0,1|2,0,0]=3 99 B8R0.19 CCC(C)NC(C)CC HL0224 [0,0,0,0,0,1|2,0,0]=3 100 B8R0.19 CCC(C)NC(C)CC XJ0368 [0,0,0,0,0,1|2,0,0]=3 101 B8R0.19 CCC(C)SC(C)CC HL0225 [0,0,0,0,0,1|2,0,0]=3 102 B5R0.1 C#CCC(C)O LQ2032 [2,0,0,0,0,0|0,0,2]=4 103 B5R0.1 C=CCC(C)C LQ1324 [2,0,0,0,0,0|0,0,2]=4 104 B5R0.1 C=CCC(C)O XJ1184 [2,0,0,0,0,0|0,0,2]=4 105 B5R0.1 CC#C[C@H](C)O HL4870 [2,0,0,0,0,0|0,0,2]=4 106 B5R0.1 CC(Br)CCBr HL1367 [2,0,0,0,0,0|2,0,0]=4 107 B5R0.1 CC(C)CC#N XJ1183 [2,0,0,0,0,0|1,0,1]=4 108 B5R0.1 CC(C)CCCl HL1371 [2,0,0,0,0,0|1,0,0]=3 109 B5R0.1 CC(C)CCI XJ0935 [2,0,0,0,0,0|1,0,0]=3 110 B5R0.1 CC(O)CC=O HL1375 [2,0,0,0,0,0|1,0,1]=4 111 B5R0.1 CCCC(C)C HL1370 [2,0,0,0,0,0|0,0,0]=2 112 B5R0.1 CCCC(C)C HL4500 [2,0,0,0,0,0|0,0,0]=2 113 B5R0.1 CCC[C@H](C)O LQ4668 [2,0,0,0,0,0|0,0,0]=2 114 B5R0.1 CN(C)CCCl HL2802 [2,0,0,0,0,0|2,0,0]=4 115 B5R0.1 CN(C)CCN HL1382 [2,0,0,0,0,0|2,0,0]=4 116 B5R0.1 CN(C)CCO HL1383 [2,0,0,0,0,0|2,0,0]=4 117 B5R0.1 CN(C)CCS LT4952 [2,0,0,0,0,0|2,0,0]=4 118 B5R0.1 COCC(C)N XJ5266 [2,0,0,0,0,0|2,0,0]=4 119 B5R0.1 COC[C@H](C)N XJ6713 [2,0,0,0,0,0|2,0,0]=4 120 B5R0.1 C[C@@H](N)CCO RT0497 [2,0,0,0,0,0|1,0,0]=3 121 B5R0.1 C[C@@H](O)CCO SY0267 [2,0,0,0,0,0|0,1,0]=3 122 B5R0.2 BrCCCCBr RT17667 [2,0,0,0,0,0|2,0,0]=4 123 B5R0.2 C#CCCCC LQ1326 [2,0,0,0,0,0|1,0,1]=4 124 B5R0.2 C#CCCCO XJ2908 [2,0,0,0,0,0|0,0,2]=4 125 B5R0.2 CCCCC#N LL0427 [2,0,0,0,0,0|1,0,1]=4 126 B5R0.2 CCCCCI HL0274 [2,0,0,0,0,0|1,0,0]=3 127 B5R0.2 CCCCNC LL0434 [2,0,0,0,0,0|2,0,0]=4 128 B5R0.2 CCCCSC HL0277 [2,0,0,0,0,0|2,0,0]=4 129 B5R0.2 CCCC[SnH]=O LQ5214 [2,0,0,0,0,0|1,0,1]=4 130 B5R0.2 CCCOCCl JZ2364 [2,0,0,0,0,0|2,0,0]=4 131 B5R0.2 CCCSCC LT5403 [2,0,0,0,0,0|2,0,0]=4 132 B5R0.2 CCNCCO LL0439 [2,0,0,0,0,0|1,0,0]=3 133 B5R0.2 CCOCCBr HL0120 [2,0,0,0,0,0|2,0,0]=4 134 B5R0.2 CCOCCCl HL0279 [2,0,0,0,0,0|2,0,0]=4 135 B5R0.2 CCOCCO LL0444 [2,0,0,0,0,0|1,0,0]=3 136 B5R0.2 COCCCCl LQ4914 [2,0,0,0,0,0|2,0,0]=4 137 B5R0.2 COCCCN LT2986 [2,0,0,0,0,0|2,0,0]=4 138 B5R0.2 CSCCCN XJ2622 [2,0,0,0,0,0|2,0,0]=4 139 B5R0.2 CSCCCO XJ0883 [2,0,0,0,0,0|1,0,0]=3 140 B5R0.2 ClCCCCI XJ3625 [2,0,0,0,0,0|2,0,0]=4 141 B5R0.2 ICCCCI HL0276 [2,0,0,0,0,0|2,0,0]=4 142 B5R0.2 NCCCCCl JZ1120 [2,0,0,0,0,0|2,0,0]=4 143 B5R0.2 NCCCCN LL0428 [2,0,0,0,0,0|2,0,0]=4 144 B5R0.2 NCCCCO XJ3835 [2,0,0,0,0,0|1,0,0]=3 145 B5R0.2 OCCCCCl LQ1521 [2,0,0,0,0,0|1,0,0]=3 146 B5R0.2 OCCCCF RT1165 [2,0,0,0,0,0|1,0,0]=3 147 B5R0.2 OCCOCCl RT1169 [2,0,0,0,0,0|2,0,0]=4 148 B5R0.3 C=C(CC)CC XJ1324 [2,0,0,0,0,0|1,0,1]=4 149 B5R0.3 C=CC(C)CC XJ1323 [2,0,0,0,0,0|1,0,1]=4 150 B5R0.3 CC(CO)CO JZ1881 [2,0,0,0,0,0|0,1,0]=3 151 B5R0.3 CCC(Br)CC XJ1961 [2,0,0,0,0,0|1,0,0]=3 152 B5R0.3 CCC(C)C=O LL0224 [2,0,0,0,0,0|0,0,2]=4 153 B5R0.3 CCC(C)CBr LQ2987 [2,0,0,0,0,0|1,0,0]=3 154 B5R0.3 CCC(C)CBr LQ3410 [2,0,0,0,0,0|1,0,0]=3 155 B5R0.3 CCC(C)CC LL0223 [2,0,0,0,0,0|1,0,0]=3 156 B5R0.3 CCC(C)CCl LQ1182 [2,0,0,0,0,0|1,0,0]=3 157 B5R0.3 CCC(C)CO LL0587 [2,0,0,0,0,0|0,0,0]=2 158 B5R0.3 CCC(C)NC LQ3344 [2,0,0,0,0,0|2,0,0]=4 159 B5R0.3 CCC(Cl)CCl LQ1184 [2,0,0,0,0,0|2,0,0]=4 160 B5R0.3 CCC(N)CC LQ1186 [2,0,0,0,0,0|1,0,0]=3 161 B5R0.3 CCC(N)CO LL0227 [2,0,0,0,0,0|1,0,0]=3 162 B5R0.3 CCC(S)CS XJ4247 [2,0,0,0,0,0|0,1,0]=3 163 B5R0.3 CCN(C)CC LQ1190 [2,0,0,0,0,0|2,0,0]=4 164 B5R0.3 CCN(O)CC HL2577 [2,0,0,0,0,0|1,1,0]=4 165 B5R0.3 CC[C@@H](C)CO LQ1183 [2,0,0,0,0,0|0,0,0]=2 166 B5R0.3 CC[C@@H](O)CO LQ5013 [2,0,0,0,0,0|0,1,0]=3 167 B5R0.3 CC[C@H](C)CBr LL0949 [2,0,0,0,0,0|1,0,0]=3 168 B5R0.3 CC[C@H](O)CO HL4502 [2,0,0,0,0,0|0,1,0]=3 169 B5R0.3 CC\C(C)=N\O LL0233 [2,0,0,0,0,0|1,0,1]=4 170 B5R0.3 NC(CO)CO LL1303 [2,0,0,0,0,0|1,1,0]=4 171 B5R0.3 NCC(O)CO JZ0486 [2,0,0,0,0,0|1,1,0]=4 172 B5R0.3 NC[C@H](O)CO YH09994 [2,0,0,0,0,0|1,1,0]=4 173 B5R0.3 NC[C@H](O)CO YH45696 [2,0,0,0,0,0|1,1,0]=4 174 B5R0.3 OCC(Br)CBr LL0222 [2,0,0,0,0,0|2,0,0]=4 175 B5R0.3 OCC(Br)CO RT0384 [2,0,0,0,0,0|1,1,0]=4 176 B5R0.3 OCC(Cl)CCl LQ1185 [2,0,0,0,0,0|2,0,0]=4 177 B5R0.3 OCC(Cl)CO RT1084 [2,0,0,0,0,0|1,1,0]=4 178 B5R0.3 OCC(O)CBr RT0218 [2,0,0,0,0,0|1,1,0]=4 179 B5R0.3 OCC(O)CCl LL0230 [2,0,0,0,0,0|1,1,0]=4 180 B5R0.3 OCC(O)CI RT1254 [2,0,0,0,0,0|1,1,0]=4 181 B5R0.3 OCC(O)CO LT6375 [2,0,0,0,0,0|1,1,0]=4 182 B5R0.3 OCC(O)CO RT14397 [2,0,0,0,0,0|1,1,0]=4 183 B5R0.3 OCC(O)CO XJ4849 [2,0,0,0,0,0|1,1,0]=4 184 B5R0.3 OCC(O)CS LL0232 [2,0,0,0,0,0|1,0,0]=3 185 B5R0.3 OC[C@H](O)CBr YH33404 [2,0,0,0,0,0|1,1,0]=4 186 B5R0.3 OC[C@H](O)CCl LT5275 [2,0,0,0,0,0|1,1,0]=4 187 B5R0.3 O[13CH2][13CH](O)[13CH2]O RT1008 [2,0,0,0,0,0|1,1,0]=4 188 B5R0.5 C=C(C)C(C)C LQ1068 [2,0,0,0,0,0|1,0,1]=4 189 B5R0.5 CC(=O)C(C)S LT2609 [2,0,0,0,0,0|0,0,2]=4 190 B5R0.5 CC(C)C(C)C XJ0079 [2,0,0,0,0,0|1,0,0]=3 191 B5R0.5 CC(C)C(C)N LQ1148 [2,0,0,0,0,0|1,0,0]=3 192 B5R0.5 CC(C)C(C)O LQ1149 [2,0,0,0,0,0|0,1,0]=3 193 B5R0.5 CC(C)C(C)S HL2141 [2,0,0,0,0,0|0,0,0]=2 194 B5R0.5 CC(O)C(C)O HL1925 [2,0,0,0,0,0|0,1,0]=3 195 B5R0.5 CC(O)C(C)O HL3363 [2,0,0,0,0,0|0,1,0]=3 196 B5R0.5 CC(O)C(C)S LT3134 [2,0,0,0,0,0|0,0,0]=2 197 B5R0.5 CC(S)C(C)S HL2771 [2,0,0,0,0,0|0,1,0]=3 198 B5R0.5 C[C@H](O)[C@H](C)O JZ5301 [2,0,0,0,0,0|0,1,0]=3 199 B7R0.2 CC(C)C[C@@H](N)CO LT4736 [1,1,0,0,0,0|1,0,0]=3 200 B7R0.2 CCC(C)CC(C)C XJ0315 [1,1,0,0,0,0|1,0,0]=3 201 B7R0.2 CCC(N)CC(=O)O YH66442 [1,1,0,0,0,0|1,0,1]=4 202 B7R0.2 CC[C@@H](N)CC(=O)O YH31614 [1,1,0,0,0,0|1,0,1]=4 203 B7R0.2 CC[C@H](C)CC(=O)O LX2881 [1,1,0,0,0,0|1,0,1]=4 204 B7R0.2 CC[C@H](C)CC(=O)O YH39271 [1,1,0,0,0,0|1,0,1]=4 205 B7R0.2 CC[C@H](N)CC(=O)O YH34687 [1,1,0,0,0,0|1,0,1]=4 206 B7R0.2 CN(C)CC(O)CO JZ0329 [1,1,0,0,0,0|2,0,0]=4 207 B7R0.2 [C@@H](N)(CO)CC(C)C JZ1582 [1,1,0,0,0,0|1,0,0]=3 208 B7R0.3 C#CCOC(C)CO JZ2424 [1,1,0,0,0,0|0,0,2]=4 209 B7R0.3 CCCCC(C)CC HL0067 [1,1,0,0,0,0|1,0,0]=3 210 B7R0.3 CCCCC(O)CO RT17609 [1,1,0,0,0,0|1,0,0]=3 211 B7R0.3 CCOCC(O)CCl HL2668 [1,1,0,0,0,0|2,0,0]=4 212 B7R0.3 COCO[C@@H](C)CO CJ3006 [1,1,0,0,0,0|1,0,0]=3 213 B7R0.3 COCO[C@H](C)CO CJ2789 [1,1,0,0,0,0|1,0,0]=3 214 B7R0.5 CCCC(C)C(=O)Cl LQ2858 [1,1,0,0,0,0|0,0,2]=4 215 B7R0.5 CCCC(C)C(=O)O LL0280 [1,1,0,0,0,0|0,0,1]=3 216 B7R0.5 CCCC(O)C(C)C LQ1202 [1,1,0,0,0,0|1,1,0]=4 217 B7R0.5 CCC[C@H](C)C(=O)O RT0270 [1,1,0,0,0,0|0,0,1]=3 218 B7R0.5 CCC[C@H](N)C(=O)O LT7574 [1,1,0,0,0,0|1,0,1]=4 219 B7R0.5 CSCC(C)C(=O)O RT5786 [1,1,0,0,0,0|1,0,1]=4 220 B7R0.7 C=CCC(O)CCC JZ2295 [1,1,0,0,0,0|2,0,0]=4 221 B7R0.7 CC(CCBr)CCBr XJ2711 [1,1,0,0,0,0|2,0,0]=4 222 B7R0.7 CC(CCO)CCO XJ2710 [1,1,0,0,0,0|1,0,0]=3 223 B7R0.7 CCCC(Br)CCC HL0633 [1,1,0,0,0,0|2,0,0]=4 224 B7R0.7 CCCN(C)CCC HL2547 [1,1,0,0,0,0|2,0,0]=4 225 B7R0.7 CN(CCO)CCO RT1442 [1,1,0,0,0,0|2,0,0]=4 226 B7R0.7 CN(CCO)CCO XJ0326 [1,1,0,0,0,0|2,0,0]=4 227 B7R0.7 COCC(O)COC XJ1152 [1,1,0,0,0,0|2,0,0]=4 228 B7R0.11 CCCC(C)(Cl)CC LQ5130 [1,1,0,0,0,0|1,0,0]=3 229 B7R0.11 CCCC(C)(O)CC LQ1129 [1,1,0,0,0,0|1,0,0]=3 230 B7R0.11 CCS(=O)(=O)CCO HL1909 [1,1,0,0,0,0|1,1,0]=4 231 B7R0.11 COC(C)(C)CCO HL4652 [1,1,0,0,0,0|2,0,0]=4 232 B7R0.11 COCC(C)(O)CCl LT2283 [1,1,0,0,0,0|2,0,0]=4 233 B7R0.12 C=CCC(CO)CO YH22206 [1,1,0,0,0,0|0,0,2]=4 234 B7R0.12 CCCC(CO)CO LT1803 [1,1,0,0,0,0|0,0,0]=2 235 B7R0.12 CCN(CC)CCO HL1262 [1,1,0,0,0,0|2,0,0]=4 236 B7R0.12 CCN(CC)CCO LT5094 [1,1,0,0,0,0|2,0,0]=4 237 B7R0.14 CC(C)(C)[C@H](N)CO YH25084 [1,1,0,0,0,0|2,0,0]=4 238 B7R0.14 C[C@@H](CO)C(C)(C)O RT18819 [1,1,0,0,0,0|0,1,0]=3 239 B7R0.16 CC(C)C(=O)C(C)C LL0999 [1,1,0,0,0,0|0,1,1]=4 240 B7R0.16 CC(C)C(C)C(C)C LL0998 [1,1,0,0,0,0|1,0,0]=3 241 B7R0.16 CC(C)C(O)C(C)C JZ3862 [1,1,0,0,0,0|0,1,0]=3 242 B7R0.16 CC(O)C(C)C(=O)O RT0216 [1,1,0,0,0,0|0,1,1]=4 243 B9R0.6 CCOC(=O)C(C)C(C)O RT0267 [0,2,0,0,0,0|0,1,1]=4 244 B9R0.37 CCCC(O)C(CC)CO LQ0253 [0,2,0,0,0,0|0,1,0]=3 245 B7R1.1 BrCC1CCCO1 JZ4457 [1,0,0,1,0,0|2,0,0]=4 246 B7R1.1 Br[Mg]C1CCCC1 YH54994 [1,0,0,1,0,0|2,0,0]=4 247 B7R1.1 C#CC1CCCC1 LQ1549 [1,0,0,1,0,0|1,0,1]=4 248 B7R1.1 CCN1CCCC1 LQ3265 [1,0,0,1,0,0|2,0,0]=4 249 B7R1.1 CNC1CCOC1 YH51455 [1,0,0,1,0,0|2,0,0]=4 250 B7R1.1 COC1CCCC1 JZ2800 [1,0,0,1,0,0|2,0,0]=4 251 B7R1.1 N#CC1CCCC1 LQ2602 [1,0,0,1,0,0|1,0,1]=4 252 B7R1.1 NCC1CCCN1 YH08114 [1,0,0,1,0,0|2,0,0]=4 253 B7R1.1 NCC1CCNC1 YH13177 [1,0,0,1,0,0|2,0,0]=4 254 B7R1.1 O=CC1CCCC1 XJ1419 [1,0,0,1,0,0|0,0,2]=4 255 B7R1.1 OCC1CC=CC1 YH65504 [1,0,0,1,0,0|0,0,2]=4 256 B7R1.1 OCC1CCCN1 RT14572 [1,0,0,1,0,0|1,0,0]=3 257 B7R1.1 OCC1CCCO1 YH98620 [1,0,0,1,0,0|1,0,0]=3 258 B7R1.1 OC[C@@H]1CCCN1 LT7573 [1,0,0,1,0,0|1,0,0]=3 259 B7R1.1 OC[C@@H]1CCCN1 LT7642 [1,0,0,1,0,0|1,0,0]=3 260 B7R1.1 OC[C@@H]1CCNC1 LL1852 [1,0,0,1,0,0|1,0,0]=3 261 B7R1.1 OC[C@H]1CCNC1 LL1853 [1,0,0,1,0,0|1,0,0]=3 262 B7R1.2 CC1CCC(C)O1 HL0575 [1,0,0,1,0,0|2,0,0]=4 263 B7R1.2 CN1CCC(O)C1 LX2405 [1,0,0,1,0,0|2,0,0]=4 264 B7R1.2 CN1CC[C@@H](O)C1 YH22686 [1,0,0,1,0,0|2,0,0]=4 265 B7R1.2 CN1CC[C@H](O)C1 XJ6769 [1,0,0,1,0,0|2,0,0]=4 266 B7R1.2 N[C@@H]1CC[C@@H](O)C1 YH65478 [1,0,0,1,0,0|1,0,0]=3 267 B7R1.2 N[C@@H]1CC[C@H](F)C1 RT0640 [1,0,0,1,0,0|2,0,0]=4 268 B7R1.2 N[C@H]1CC[C@@H](O)C1 YH24807 [1,0,0,1,0,0|1,0,0]=3 269 B7R1.2 N[C@H]1CC[C@H](O)C1 YH65948 [1,0,0,1,0,0|1,0,0]=3 270 B7R1.3 BrC1CCOCC1 YH49891 [1,0,0,1,0,0|1,0,0]=3 271 B7R1.3 CC1CCCCC1 LQ0421 [1,0,0,1,0,0|1,0,0]=3 272 B7R1.3 CC1CCCCN1 LQ0427 [1,0,0,1,0,0|2,0,0]=4 273 B7R1.3 CC1CCNCC1 HL0233 [1,0,0,1,0,0|2,0,0]=4 274 B7R1.3 CC1COCCN1 YH00913 [1,0,0,1,0,0|1,0,0]=3 275 B7R1.3 CN1CCOCC1 LT7334 [1,0,0,1,0,0|2,0,0]=4 276 B7R1.3 C[C@@H]1CCCCN1 YH66554 [1,0,0,1,0,0|2,0,0]=4 277 B7R1.3 C[C@@H]1COCCN1 XJ6283 [1,0,0,1,0,0|1,0,0]=3 278 B7R1.3 C[C@@H]1COCCN1 YH65950 [1,0,0,1,0,0|1,0,0]=3 279 B7R1.3 C[C@H]1CCCCN1 JZ2253 [1,0,0,1,0,0|2,0,0]=4 280 B7R1.3 C[C@H]1CCCNC1 HL0232 [1,0,0,1,0,0|1,0,0]=3 281 B7R1.3 C[C@H]1CNCCN1 HL4115 [1,0,0,1,0,0|2,0,0]=4 282 B7R1.3 C[C@H]1CNCCN1 YH16978 [1,0,0,1,0,0|2,0,0]=4 283 B7R1.3 ClC1CCNCC1 XJ2904 [1,0,0,1,0,0|2,0,0]=4 284 B7R1.3 FC1CCNCC1 XJ5827 [1,0,0,1,0,0|2,0,0]=4 285 B7R1.3 IC1CCCCC1 HL0234 [1,0,0,1,0,0|2,0,0]=4 286 B7R1.3 NC1CCCCC1 JZ0026 [1,0,0,1,0,0|2,0,0]=4 287 B7R1.3 NC1CCCCC1 LT4681 [1,0,0,1,0,0|2,0,0]=4 288 B7R1.3 NC1CCCCC1 RT1317 [1,0,0,1,0,0|2,0,0]=4 289 B7R1.3 NC1CCCNC1 YH06108 [1,0,0,1,0,0|2,0,0]=4 290 B7R1.3 NC1CCCNC1 YH33541 [1,0,0,1,0,0|2,0,0]=4 291 B7R1.3 NC1CCNCC1 LQ3556 [1,0,0,1,0,0|2,0,0]=4 292 B7R1.3 NC1CCNCC1 LQ4843 [1,0,0,1,0,0|2,0,0]=4 293 B7R1.3 NC1CCOCC1 LT5833 [1,0,0,1,0,0|1,0,0]=3 294 B7R1.3 NC1CCOCC1 YH54791 [1,0,0,1,0,0|1,0,0]=3 295 B7R1.3 N[C@@H]1CCCNC1 YH55144 [1,0,0,1,0,0|2,0,0]=4 296 B7R1.3 N[C@H]1CCCNC1 HL4050 [1,0,0,1,0,0|2,0,0]=4 297 B7R1.3 N[C@H]1CCCNC1 LT0322 [1,0,0,1,0,0|2,0,0]=4 298 B7R1.3 O=C1CCOCC1 XJ5024 [1,0,0,1,0,0|0,1,1]=4 299 B7R1.3 OC1CCCNC1 HL4242 [1,0,0,1,0,0|2,0,0]=4 300 B7R1.3 OC1CCCNC1 LT6809 [1,0,0,1,0,0|2,0,0]=4 301 B7R1.3 OC1CCCOC1 RT0503 [1,0,0,1,0,0|1,0,0]=3 302 B7R1.3 OC1CCCSC1 RT19790 [1,0,0,1,0,0|1,1,0]=4 303 B7R1.3 OC1CCNCC1 RT17686 [1,0,0,1,0,0|1,1,0]=4 304 B7R1.3 OC1CCOCC1 HL2134 [1,0,0,1,0,0|0,1,0]=3 305 B7R1.3 OC1CCOCC1 YH45458 [1,0,0,1,0,0|0,1,0]=3 306 B7R1.3 OC1COCOC1 LL1585 [1,0,0,1,0,0|2,0,0]=4 307 B7R1.3 O[C@@H]1CCCNC1 LT0319 [1,0,0,1,0,0|2,0,0]=4 308 B7R1.3 O[C@H]1CCCNC1 HL4109 [1,0,0,1,0,0|2,0,0]=4 309 B7R1.3 [C@@H]1(C)CNCCN1 LT6105 [1,0,0,1,0,0|2,0,0]=4 310 B7R1.4 CC1=C(S)CCO1 LT1786 [1,0,0,1,0,0|0,0,2]=4 311 B7R1.4 CC1CCCC1N RT0500 [1,0,0,1,0,0|1,0,0]=3 312 B7R1.4 CC1CCCC1O XJ4791 [1,0,0,1,0,0|0,0,0]=2 313 B7R1.4 CC1OCCC1=O LT1811 [1,0,0,1,0,0|0,1,1]=4 314 B7R1.4 NC1CCCC1O YH93843 [1,0,0,1,0,0|1,0,0]=3 315 B7R1.4 N[C@@H]1CCC[C@H]1O LT5725 [1,0,0,1,0,0|1,0,0]=3 316 B7R1.4 N[C@@H]1CCC[C@H]1O RT0409 [1,0,0,1,0,0|1,0,0]=3 317 B7R1.4 N[C@@H]1CCC[C@H]1O YH54046 [1,0,0,1,0,0|1,0,0]=3 318 B7R1.4 N[C@@H]1COC[C@@H]1O RT4250 [1,0,0,1,0,0|2,0,0]=4 319 B7R1.4 N[C@H]1COC[C@H]1O RT4251 [1,0,0,1,0,0|2,0,0]=4 320 B7R1.25 CC1(CO)CCO1 YH09979 [1,0,0,1,0,0|1,0,0]=3 321 B7R1.25 CC1(CO)COC1 SY0220 [1,0,0,1,0,0|1,0,0]=3 322 B9R1.21 OC[C@@H]1CC[C@H](CO)O1 RT17916 [0,0,0,1,0,1|2,0,0]=4 323 B9R1.41 N[C@@H]1CCC[C@@H]1C(=O)O YH58047 [0,1,0,1,0,0|1,0,1]=4 324 B9R1.41 N[C@@H]1CCC[C@H]1C(=O)O HL3616 [0,1,0,1,0,0|1,0,1]=4 325 B9R1.41 N[C@H]1CCC[C@H]1C(=O)O XJ4455 [0,1,0,1,0,0|1,0,1]=4 326 B9R1.11 CC(CO)C1=NCCO1 YH33173 [0,1,0,1,0,0|0,1,1]=4 327 B9R1.15 CN1CCCCC1CO LT0356 [0,1,0,1,0,0|2,0,0]=4 328 B9R2.39 SC1CC2CCC1C2 RT11262 [0,0,0,2,0,0|1,0,0]=3 329 B9R2.3 C1CC2CNCC2C1 XJ6850 [0,0,0,2,0,0|2,0,0]=4 330 B9R2.3 [C@H]12CCC[C@H]1C=NC2 YH66610 [0,0,0,2,0,0|2,0,0]=4 331 B9R0.24 CCC(C)SSC(C)CC LQ2964 [0,0,0,0,0,2|2,0,0]=4