0 B5R0.3 C#CC(=O)OC LT7442 [0,0,0,0,0,0|0,0,2]=2 1 B5R0.3 C=C(CC)CC XJ1324 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.3 C=CC(=O)OC SY0292 [0,0,0,0,0,0|0,0,0]=0 3 B5R0.3 C=CC(C)CC XJ1323 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.3 C=CC(O)C=C HL0553 [0,0,0,0,0,0|1,0,3]=4 5 B5R0.3 C=CC(O)CO RT18762 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.3 C=C[C@@H](N)CO YH53874 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.3 C=C[C@H](N)CO LX2169 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.3 CCC(=O)NC JZ4434 [0,0,0,0,0,0|1,0,2]=3 9 B5R0.3 CCC(C)C=O LL0224 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.3 CC\C(C)=N\O LL0233 [0,0,0,0,0,0|4,0,0]=4 11 B5R0.3 COC(=O)C=O LQ1491 [0,0,0,0,0,0|1,0,0]=1 12 B5R0.3 COC(=O)CN RT5049 [0,0,0,0,0,0|1,0,1]=2 13 B5R0.3 COC(=O)OC LQ1189 [0,0,0,0,0,0|1,0,1]=2 14 B5R0.3 CS\C(C)=N/O RT1099 [0,0,0,0,0,0|3,1,0]=4 15 B5R0.3 C\C(=C/Br)CBr RT0636 [0,0,0,0,0,0|4,0,0]=4 16 B5R0.3 C\C(=C/Br)CO RT0550 [0,0,0,0,0,0|4,0,0]=4 17 B5R0.3 C\C=C(/C)C=O XJ0816 [0,0,0,0,0,0|3,0,0]=3 18 B5R0.3 Cl\C=C(/Cl)CCl LL0226 [0,0,0,0,0,0|4,0,0]=4 19 B5R0.3 O=C(CBr)CBr LQ1454 [0,0,0,0,0,0|3,0,1]=4 20 B5R0.3 O=C(CF)CF CJ2432 [0,0,0,0,0,0|3,0,1]=4 21 B5R0.3 O=C(CI)CI RT0766 [0,0,0,0,0,0|3,0,1]=4 22 B5R0.3 O=C(CO)CO LL1029 [0,0,0,0,0,0|3,0,1]=4 23 B4R0.1 C#CC(=C)C LL0127 [1,0,0,0,0,0|1,0,2]=4 24 B4R0.1 C#CC(=O)O LQ0858 [1,0,0,0,0,0|0,0,2]=3 25 B4R0.1 C#CC(=O)[O-] RT0385 [1,0,0,0,0,0|0,0,3]=4 26 B4R0.1 C#CC(N)=O LQ3276 [1,0,0,0,0,0|1,0,2]=4 27 B4R0.1 C(=O)N(C)C YH13617 [1,0,0,0,0,0|3,0,0]=4 28 B4R0.1 C=C(Br)CC LQ4356 [1,0,0,0,0,0|2,0,0]=3 29 B4R0.1 C=C(C)C#N RT1064 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.1 C=C(C)C=O RT1202 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.1 C=C(C)CC LQ1059 [1,0,0,0,0,0|2,0,0]=3 32 B4R0.1 C=C(C)OC HL1466 [1,0,0,0,0,0|1,0,0]=2 33 B4R0.1 C=C(C)[Mg]Br JZ3721 [1,0,0,0,0,0|3,0,0]=4 34 B4R0.1 C=C(Cl)C#N HL0543 [1,0,0,0,0,0|3,0,0]=4 35 B4R0.1 C=C(N)NN LQ4301 [1,0,0,0,0,0|3,0,0]=4 36 B4R0.1 C=C=C(C)C LQ1135 [1,0,0,0,0,0|1,0,1]=3 37 B4R0.1 C=CC(=O)O LL0145 [1,0,0,0,0,0|0,0,0]=1 38 B4R0.1 C=CC(=O)O LQ4543 [1,0,0,0,0,0|0,0,0]=1 39 B4R0.1 C=CC(C)Cl LQ1061 [1,0,0,0,0,0|1,0,1]=3 40 B4R0.1 C=C[N+](=O)[O-] XJ2515 [1,0,0,0,0,0|1,0,1]=3 41 B4R0.1 CC(=O)CBr LQ1137 [1,0,0,0,0,0|1,0,1]=3 42 B4R0.1 CC(=O)CN LX3064 [1,0,0,0,0,0|1,0,1]=3 43 B4R0.1 CC(=O)NBr XJ0071 [1,0,0,0,0,0|2,0,0]=3 44 B4R0.1 CC(=O)NN LQ1629 [1,0,0,0,0,0|2,0,0]=3 45 B4R0.1 CCC(=O)Cl YH19012 [1,0,0,0,0,0|2,0,0]=3 46 B4R0.1 CCC(=O)[O-] HL1636 [1,0,0,0,0,0|2,0,0]=3 47 B4R0.1 CCC(=O)[O-] LQ1030 [1,0,0,0,0,0|2,0,0]=3 48 B4R0.1 CNC(=S)[S-] LL0589 [1,0,0,0,0,0|2,1,0]=4 49 B4R0.1 CNC(=S)[S-] RT0569 [1,0,0,0,0,0|2,1,0]=4 50 B4R0.1 CNC(N)=S LQ1142 [1,0,0,0,0,0|2,1,0]=4 51 B4R0.1 COC(=N)N JZ2721 [1,0,0,0,0,0|2,0,0]=3 52 B4R0.1 COC(=O)Cl XJ0076 [1,0,0,0,0,0|1,0,0]=2 53 B4R0.1 COC(C)=N YH35544 [1,0,0,0,0,0|1,0,1]=3 54 B4R0.1 COC(C)C RT17590 [1,0,0,0,0,0|1,0,2]=4 55 B4R0.1 COC(Cl)Cl XJ2773 [1,0,0,0,0,0|2,0,1]=4 56 B4R0.1 COC(N)=O LQ1144 [1,0,0,0,0,0|1,0,0]=2 57 B4R0.1 COC(N)=[NH2+] LT5794 [1,0,0,0,0,0|2,0,0]=3 58 B4R0.1 COP(Cl)Cl XJ2430 [1,0,0,0,0,0|3,0,0]=4 59 B4R0.1 CSC(=N)N HL3579 [1,0,0,0,0,0|2,1,0]=4 60 B4R0.1 C\C=C(\C)Br JZ3724 [1,0,0,0,0,0|1,0,1]=3 61 B4R0.1 N=C(O)CO LQ1140 [1,0,0,0,0,0|2,0,1]=4 62 B4R0.1 NC(=O)CCl RT4709 [1,0,0,0,0,0|2,0,1]=4 63 B4R0.1 NC(=O)NO RT4756 [1,0,0,0,0,0|3,0,0]=4 64 B4R0.1 NCC(=O)O JZ0518 [1,0,0,0,0,0|1,0,1]=3 65 B4R0.1 NCC(=O)O LQ3009 [1,0,0,0,0,0|1,0,1]=3 66 B4R0.1 NCC(=O)[O-] JZ1232 [1,0,0,0,0,0|1,0,2]=4 67 B4R0.1 NCC(=O)[O-] JZ1274 [1,0,0,0,0,0|1,0,2]=4 68 B4R0.1 NCC(=O)[O-] JZ1346 [1,0,0,0,0,0|1,0,2]=4 69 B4R0.1 NCC(=O)[O-] JZ1545 [1,0,0,0,0,0|1,0,2]=4 70 B4R0.1 NCC(=O)[O-] JZ1650 [1,0,0,0,0,0|1,0,2]=4 71 B4R0.1 NCC(N)=O HL0991 [1,0,0,0,0,0|2,0,1]=4 72 B4R0.1 NCC(N)=O LQ1139 [1,0,0,0,0,0|2,0,1]=4 73 B4R0.1 NNC(N)=O RT4773 [1,0,0,0,0,0|3,0,0]=4 74 B4R0.1 O=C(O)CBr LL0143 [1,0,0,0,0,0|1,0,1]=3 75 B4R0.1 O=C(O)CF LT5771 [1,0,0,0,0,0|1,0,1]=3 76 B4R0.1 O=C([O-])CCl LQ2589 [1,0,0,0,0,0|1,0,2]=4 77 B4R0.1 O=C([O-])CO LQ2283 [1,0,0,0,0,0|1,0,2]=4 78 B4R0.1 O=C([O-])CO XJ5448 [1,0,0,0,0,0|1,0,2]=4 79 B4R0.1 O=C([O-])CS HL2967 [1,0,0,0,0,0|1,0,2]=4 80 B4R0.1 O=C([O-])CS LQ1436 [1,0,0,0,0,0|1,0,2]=4 81 B4R0.1 O=C([O-])CS XJ0675 [1,0,0,0,0,0|1,0,2]=4 82 B4R0.1 O=C([O-])CS XJ6033 [1,0,0,0,0,0|1,0,2]=4 83 B4R0.1 O=CC(=O)O LL0641 [1,0,0,0,0,0|1,0,0]=2 84 B4R0.1 O=CC(=O)O LQ1072 [1,0,0,0,0,0|1,0,0]=2 85 B4R0.1 [13CH2]=[13CH][13C](N)=O RT0492 [1,0,0,0,0,0|1,0,0]=2 86 B4R0.1 [2H]OC(C)=O XJ1316 [1,0,0,0,0,0|1,0,1]=3 87 B4R0.2 C=CCC=C HL0109 [1,0,0,0,0,0|1,0,2]=4 88 B4R0.2 C=CCCBr LQ2822 [1,0,0,0,0,0|2,0,1]=4 89 B4R0.2 C=CCCN LQ2198 [1,0,0,0,0,0|2,0,1]=4 90 B4R0.2 C=CCOC HL0257 [1,0,0,0,0,0|0,0,1]=2 91 B4R0.2 C=C\C=C\C XJ0878 [1,0,0,0,0,0|1,0,0]=2 92 B4R0.2 CCOC=N LQ3955 [1,0,0,0,0,0|3,0,0]=4 93 B4R0.2 CCOC=O LL0396 [1,0,0,0,0,0|3,0,0]=4 94 B4R0.2 COCC#N JZ4756 [1,0,0,0,0,0|1,0,2]=4 95 B4R0.2 COCCN LL0392 [1,0,0,0,0,0|1,0,2]=4 96 B4R0.2 COCCO XJ3502 [1,0,0,0,0,0|1,0,2]=4 97 B4R0.2 CSCC=O JZ5555 [1,0,0,0,0,0|1,1,1]=4 98 B4R0.2 C\C=C/CO YH00287 [1,0,0,0,0,0|2,0,1]=4 99 B4R0.2 C\C=C\C=O XJ0511 [1,0,0,0,0,0|2,0,0]=3 100 B4R0.2 C\C=C\CC XJ1213 [1,0,0,0,0,0|1,0,1]=3 101 B4R0.2 C\C=C\CCl HL0110 [1,0,0,0,0,0|2,0,1]=4 102 B4R0.2 C\C=C\CN YH07653 [1,0,0,0,0,0|2,0,1]=4 103 B4R0.2 Cl\C=C\CCl XJ0956 [1,0,0,0,0,0|3,0,0]=4 104 B6R0.1 C#CC(=O)OCC JZ0327 [0,1,0,0,0,0|0,0,2]=3 105 B6R0.1 C(Cl)CC(=O)OC LT5092 [0,1,0,0,0,0|0,0,2]=3 106 B6R0.1 C=CC(=O)OCC XJ0563 [0,1,0,0,0,0|0,0,0]=1 107 B6R0.1 C=CC(N)CCO YH91593 [0,1,0,0,0,0|2,0,1]=4 108 B6R0.1 C=COC(=O)CC XJ0313 [0,1,0,0,0,0|1,0,0]=2 109 B6R0.1 C=COC(=O)CCl LQ2227 [0,1,0,0,0,0|2,0,0]=3 110 B6R0.1 CCC(=O)CSC JZ4808 [0,1,0,0,0,0|0,1,2]=4 111 B6R0.1 CCC(=O)\C=C\Cl RT1219 [0,1,0,0,0,0|1,0,0]=2 112 B6R0.1 CCCC(=O)CC HL0062 [0,1,0,0,0,0|1,0,2]=4 113 B6R0.1 CCCC(=O)NN JZ2316 [0,1,0,0,0,0|3,0,0]=4 114 B6R0.1 CCCC(=O)OC XJ1144 [0,1,0,0,0,0|0,0,2]=3 115 B6R0.1 CCCC(=O)SC XJ2150 [0,1,0,0,0,0|0,1,2]=4 116 B6R0.1 CCOC(=O)C=O LQ1498 [0,1,0,0,0,0|1,0,0]=2 117 B6R0.1 CCOC(=O)CBr JZ0369 [0,1,0,0,0,0|1,0,1]=3 118 B6R0.1 CCOC(=O)CN JZ1544 [0,1,0,0,0,0|1,0,1]=3 119 B6R0.1 CCOC(=O)NN LT5272 [0,1,0,0,0,0|2,0,0]=3 120 B6R0.1 CCOC(=O)NN XJ4829 [0,1,0,0,0,0|2,0,0]=3 121 B6R0.1 CCOC(=O)NO HL0063 [0,1,0,0,0,0|2,0,0]=3 122 B6R0.1 CCOC(=O)[13CH2]N RT5563 [0,1,0,0,0,0|1,0,1]=3 123 B6R0.1 CCO\C(C)=N\O JZ3459 [0,1,0,0,0,0|3,0,0]=4 124 B6R0.1 CCSC(=O)CC LT5718 [0,1,0,0,0,0|0,1,2]=4 125 B6R0.1 CC\C=C(/C)C=O XJ1141 [0,1,0,0,0,0|3,0,0]=4 126 B6R0.1 CNC(=O)CC#N LT5789 [0,1,0,0,0,0|1,0,2]=4 127 B6R0.1 CNCC(=O)OC JZ4592 [0,1,0,0,0,0|0,0,2]=3 128 B6R0.1 COC(=O)CCN LT4189 [0,1,0,0,0,0|0,0,2]=3 129 B6R0.1 COC(=O)CCS JZ2165 [0,1,0,0,0,0|0,0,2]=3 130 B6R0.1 COC(=O)NC#N LT5545 [0,1,0,0,0,0|1,0,1]=3 131 B6R0.1 COC(=O)OCCl RT1172 [0,1,0,0,0,0|1,0,1]=3 132 B6R0.1 CO\C(C)=N\C#N LT5619 [0,1,0,0,0,0|2,0,1]=4 133 B6R0.1 C\C=C\C(=O)OC LQ4078 [0,1,0,0,0,0|0,0,0]=1 134 B6R0.1 C\C=C\C(C)=C\C LQ4645 [0,1,0,0,0,0|2,0,0]=3 135 B6R0.1 O=C(CBr)NCO RT1446 [0,1,0,0,0,0|2,0,1]=4 136 B6R0.1 O=C(CCl)NCO HL2402 [0,1,0,0,0,0|2,0,1]=4 137 B6R0.3 C=C(C)C(=O)OC XJ0124 [0,1,0,0,0,0|0,0,0]=1 138 B6R0.3 C=C(F)C(=O)OC LQ2116 [0,1,0,0,0,0|0,0,0]=1 139 B6R0.3 C=CN(C)C(C)=O JZ2249 [0,1,0,0,0,0|3,0,0]=4 140 B6R0.3 CC(=O)C(=O)CBr YH65550 [0,1,0,0,0,0|2,0,1]=4 141 B6R0.3 CC(=O)\C(C)=C\[O-] RT1132 [0,1,0,0,0,0|3,0,0]=4 142 B6R0.3 CC(C)C(=O)NN XJ2497 [0,1,0,0,0,0|3,0,0]=4 143 B6R0.3 CCC(=O)N(C)C XJ1308 [0,1,0,0,0,0|1,0,2]=4 144 B6R0.3 CCC(=O)N(C)C XJ1318 [0,1,0,0,0,0|1,0,2]=4 145 B6R0.3 CN(C)C(=O)CCl XJ2231 [0,1,0,0,0,0|2,0,1]=4 146 B6R0.3 CNC(=O)N(C)C LQ1298 [0,1,0,0,0,0|2,0,1]=4 147 B6R0.3 COC(=O)C(C)=O LT7441 [0,1,0,0,0,0|0,0,1]=2 148 B6R0.3 COC(=O)C(C)C HL1985 [0,1,0,0,0,0|0,0,2]=3 149 B6R0.3 COC(=O)C(C)S RT19716 [0,1,0,0,0,0|0,0,2]=3 150 B6R0.3 COC(=O)C(Cl)Cl LQ0448 [0,1,0,0,0,0|1,0,1]=3 151 B6R0.3 COC(=O)[C@@H](C)N JZ1659 [0,1,0,0,0,0|0,0,2]=3 152 B6R0.3 COC(=O)[C@@H](C)O RT0506 [0,1,0,0,0,0|0,0,2]=3 153 B6R0.3 CON(C)C(C)=O LL1390 [0,1,0,0,0,0|2,0,1]=4 154 B6R0.3 C\C=C(/C)C(=O)Cl RT17529 [0,1,0,0,0,0|3,0,0]=4 155 B6R0.3 C\C=C(/C)C(=O)O RT0199 [0,1,0,0,0,0|3,0,0]=4 156 B6R0.3 C\C=C(/C)C(C)=O LL0992 [0,1,0,0,0,0|2,0,1]=4 157 B6R0.3 C\C=C(\C)C(=O)O LX1016 [0,1,0,0,0,0|3,0,0]=4 158 B6R0.3 O=C(O)C(=O)CBr LT6742 [0,1,0,0,0,0|3,0,0]=4 159 B6R0.3 [C@@H](C)(N)C(=O)OC JZ1603 [0,1,0,0,0,0|0,0,2]=3 160 B6R0.8 C=CC(C)(O)CC HL0539 [0,1,0,0,0,0|1,0,2]=4 161 B6R0.8 CCS(=O)(=O)OC LT2073 [0,1,0,0,0,0|1,0,2]=4 162 B6R0.8 COP(=O)(Cl)OC RT1350 [0,1,0,0,0,0|2,0,1]=4 163 B6R0.8 COP(=O)(O)OC LQ1431 [0,1,0,0,0,0|2,0,1]=4 164 B6R0.8 COP(=O)([O-])OC RT1339 [0,1,0,0,0,0|2,0,1]=4 165 B6R0.8 COP(C)(=O)OC XJ1313 [0,1,0,0,0,0|2,0,1]=4 166 B6R0.8 COS(=O)(=O)OC LL0089 [0,1,0,0,0,0|2,0,1]=4 167 B6R0.9 COC(C=O)OC LQ5229 [0,1,0,0,0,0|1,0,2]=4 168 B6R1.2 BrC1=CC=CO1 XJ1019 [0,0,0,1,0,0|1,0,1]=3 169 B6R1.2 BrC1=CC=CS1 LT0578 [0,0,0,1,0,0|1,1,1]=4 170 B6R1.2 BrC1=CC=NS1 YH06358 [0,0,0,1,0,0|2,1,0]=4 171 B6R1.2 BrC1=COC=C1 JZ5489 [0,0,0,1,0,0|3,0,0]=4 172 B6R1.2 BrC1=CSC=C1 LT6206 [0,0,0,1,0,0|3,0,0]=4 173 B6R1.2 BrC1=NC=CO1 RT14562 [0,0,0,1,0,0|2,0,1]=4 174 B6R1.2 BrC1=NNC=C1 YH35048 [0,0,0,1,0,0|3,0,0]=4 175 B6R1.2 BrC1=NSC=C1 YH06973 [0,0,0,1,0,0|3,0,0]=4 176 B6R1.2 CC1=CC=CC1 LQ4531 [0,0,0,1,0,0|2,0,1]=4 177 B6R1.2 CC1=CC=CO1 RT14148 [0,0,0,1,0,0|1,0,1]=3 178 B6R1.2 CC1=CC=CS1 HL0035 [0,0,0,1,0,0|1,1,1]=4 179 B6R1.2 CC1=CC=NO1 XJ2996 [0,0,0,1,0,0|2,0,0]=3 180 B6R1.2 CC1=CNC=C1 YH10214 [0,0,0,1,0,0|3,0,0]=4 181 B6R1.2 CC1=COC=C1 LQ1543 [0,0,0,1,0,0|3,0,0]=4 182 B6R1.2 CC1=CSC=C1 LT0736 [0,0,0,1,0,0|3,0,0]=4 183 B6R1.2 CC1=CSC=C1 LT6829 [0,0,0,1,0,0|3,0,0]=4 184 B6R1.2 CC1=NCCO1 XJ1609 [0,0,0,1,0,0|2,0,1]=4 185 B6R1.2 ClC1=CC=CS1 LL0241 [0,0,0,1,0,0|1,1,1]=4 186 B6R1.2 ClC1=CSC=C1 LT6771 [0,0,0,1,0,0|3,0,0]=4 187 B6R1.2 ClC1C=CCC1 LL0239 [0,0,0,1,0,0|2,0,1]=4 188 B6R1.2 FC1=CC=CS1 YH59293 [0,0,0,1,0,0|1,1,1]=4 189 B6R1.2 IC1=CC=CS1 LQ2449 [0,0,0,1,0,0|1,1,1]=4 190 B6R1.2 IC1=CSC=C1 LQ3435 [0,0,0,1,0,0|3,0,0]=4 191 B6R1.2 NC1=CC=CS1 LQ1192 [0,0,0,1,0,0|1,1,1]=4 192 B6R1.2 NC1=CSC=C1 JZ5185 [0,0,0,1,0,0|3,0,0]=4 193 B6R1.2 NC1=CSC=C1 LX2986 [0,0,0,1,0,0|3,0,0]=4 194 B6R1.2 NC1=NNC=C1 LT6717 [0,0,0,1,0,0|3,0,0]=4 195 B6R1.2 NC1=NOC=C1 JZ4770 [0,0,0,1,0,0|3,0,0]=4 196 B6R1.2 NC1=NOC=C1 YH02226 [0,0,0,1,0,0|3,0,0]=4 197 B6R1.2 O=C1C=CCC1 LQ1544 [0,0,0,1,0,0|1,0,0]=2 198 B6R1.2 O=C1C=CCN1 RT14585 [0,0,0,1,0,0|1,0,0]=2 199 B6R1.2 O=C1C=CCO1 XJ0818 [0,0,0,1,0,0|0,0,0]=1 200 B6R1.2 O=C1CCCN1 RT14155 [0,0,0,1,0,0|1,0,2]=4 201 B6R1.2 O=C1CCCO1 YH98377 [0,0,0,1,0,0|0,0,2]=3 202 B6R1.2 O=C1CCCS1 HL0571 [0,0,0,1,0,0|0,1,2]=4 203 B6R1.2 O=C1CCNC1 HL2616 [0,0,0,1,0,0|2,0,1]=4 204 B6R1.2 O=C1CCNC1 YH98366 [0,0,0,1,0,0|2,0,1]=4 205 B6R1.2 O=C1CCOC1 LQ4327 [0,0,0,1,0,0|2,0,1]=4 206 B6R1.2 O=C1CCSC1 JZ1778 [0,0,0,1,0,0|2,0,1]=4 207 B6R1.2 O=C1CO[Pt]O1 LX2640 [0,0,0,1,0,0|2,0,1]=4 208 B6R1.2 O=C1N=CNN1 LQ1545 [0,0,0,1,0,0|3,0,0]=4 209 B6R1.2 O=C1NCCN1 RT14939 [0,0,0,1,0,0|2,0,1]=4 210 B6R1.2 O=C1NCCO1 LT6610 [0,0,0,1,0,0|1,0,1]=3 211 B6R1.2 O=C1NCCS1 XJ2235 [0,0,0,1,0,0|1,1,1]=4 212 B6R1.2 O=C1OC=CO1 XJ1417 [0,0,0,1,0,0|1,0,1]=3 213 B6R1.2 O=C1OCCO1 LL0243 [0,0,0,1,0,0|1,0,1]=3 214 B6R1.2 O=S1OCCO1 HL2604 [0,0,0,1,0,0|2,0,1]=4 215 B6R1.2 OC1=NOC=C1 RT14361 [0,0,0,1,0,0|2,0,1]=4 216 B6R1.2 S=C1C=CSS1 RT14520 [0,0,0,1,0,0|1,2,0]=4 217 B6R1.2 SC1=CC=CS1 JZ3241 [0,0,0,1,0,0|0,2,1]=4 218 B6R1.2 [Mo+4]C1=CC=CC1 XJ5999 [0,0,0,1,0,0|2,0,1]=4 219 B6R1.2 [Ti+3]C1=CC=CC1 XJ1684 [0,0,0,1,0,0|2,0,1]=4 220 B6R1.2 [TlH2]C1=CC=CC1 XJ5195 [0,0,0,1,0,0|2,0,1]=4 221 B6R1.2 [Zr+3]C1=CC=CC1 XJ5181 [0,0,0,1,0,0|2,0,1]=4 222 B6R1.4 O=C1CCC1Cl RT13553 [0,0,0,1,0,0|2,0,1]=4 223 B6R1.7 C=CC1(C)CO1 HL2018 [0,0,0,1,0,0|1,0,1]=3 224 B3R0.1 C#CC=O YH10644 [2,0,0,0,0,0|0,0,2]=4 225 B3R0.1 C=C=CC HL0077 [2,0,0,0,0,0|0,0,1]=3 226 B3R0.1 C=CC=C HL1335 [2,0,0,0,0,0|0,0,1]=3 227 B3R0.1 C=CC=C XJ3466 [2,0,0,0,0,0|0,0,1]=3 228 B3R0.1 C=CC=O RT0993 [2,0,0,0,0,0|0,0,0]=2 229 B3R0.1 C=CCBr RT17399 [2,0,0,0,0,0|1,0,1]=4 230 B3R0.1 C=CCC HL1334 [2,0,0,0,0,0|0,0,1]=3 231 B3R0.1 C=CCI LQ1006 [2,0,0,0,0,0|1,0,1]=4 232 B3R0.1 C=CCN XJ6235 [2,0,0,0,0,0|1,0,1]=4 233 B3R0.1 C=CCO LT3384 [2,0,0,0,0,0|0,0,1]=3 234 B3R0.1 C=CCS LT3385 [2,0,0,0,0,0|0,1,1]=4 235 B3R0.1 C=C[Mg]Cl JZ2315 [2,0,0,0,0,0|2,0,0]=4 236 B3R0.1 CCC=S LT2311 [2,0,0,0,0,0|1,0,1]=4 237 B3R0.1 CN=C=O XJ1176 [2,0,0,0,0,0|1,0,1]=4 238 B3R0.1 CNOC LT1363 [2,0,0,0,0,0|1,0,1]=4 239 B3R0.1 COCCl RT17912 [2,0,0,0,0,0|1,0,1]=4 240 B3R0.1 C\C=N\O LT3638 [2,0,0,0,0,0|1,0,1]=4 241 B3R0.1 Cl\C=C\Cl LQ0647 [2,0,0,0,0,0|2,0,0]=4 242 B3R0.1 NNC=O XJ1177 [2,0,0,0,0,0|2,0,0]=4 243 B3R0.2 C=C(C)C HL1444 [2,0,0,0,0,0|1,0,0]=3 244 B3R0.2 C=C(C)Cl LQ1041 [2,0,0,0,0,0|1,0,0]=3 245 B3R0.2 C=C(Cl)Cl LQ0092 [2,0,0,0,0,0|2,0,0]=4 246 B3R0.2 C=C(F)F LQ4457 [2,0,0,0,0,0|2,0,0]=4 247 B3R0.2 C=[N+](C)C LQ4806 [2,0,0,0,0,0|2,0,0]=4 248 B3R0.2 CC(=N)N RT17426 [2,0,0,0,0,0|2,0,0]=4 249 B3R0.2 CC(=O)F LQ1042 [2,0,0,0,0,0|1,0,0]=3 250 B3R0.2 CC(=O)O JZ3704 [2,0,0,0,0,0|0,0,1]=3 251 B3R0.2 CC(=O)O XJ0034 [2,0,0,0,0,0|0,0,1]=3 252 B3R0.2 CC(=O)[O-] HL0535 [2,0,0,0,0,0|1,0,0]=3 253 B3R0.2 CC(=O)[O-] HL1089 [2,0,0,0,0,0|1,0,0]=3 254 B3R0.2 CC(=O)[O-] HL1536 [2,0,0,0,0,0|1,0,0]=3 255 B3R0.2 CC(=O)[O-] HL1556 [2,0,0,0,0,0|1,0,0]=3 256 B3R0.2 CC(=O)[O-] HL1980 [2,0,0,0,0,0|1,0,0]=3 257 B3R0.2 CC(=O)[O-] JZ2733 [2,0,0,0,0,0|1,0,0]=3 258 B3R0.2 CC(=O)[O-] JZ3035 [2,0,0,0,0,0|1,0,0]=3 259 B3R0.2 CC(=O)[O-] JZ4063 [2,0,0,0,0,0|1,0,0]=3 260 B3R0.2 CC(=O)[O-] JZ4064 [2,0,0,0,0,0|1,0,0]=3 261 B3R0.2 CC(=O)[O-] JZ5083 [2,0,0,0,0,0|1,0,0]=3 262 B3R0.2 CC(=O)[O-] JZ5622 [2,0,0,0,0,0|1,0,0]=3 263 B3R0.2 CC(=O)[O-] LL2757 [2,0,0,0,0,0|1,0,0]=3 264 B3R0.2 CC(=O)[O-] LQ1063 [2,0,0,0,0,0|1,0,0]=3 265 B3R0.2 CC(=O)[O-] LQ1064 [2,0,0,0,0,0|1,0,0]=3 266 B3R0.2 CC(=O)[O-] LQ1143 [2,0,0,0,0,0|1,0,0]=3 267 B3R0.2 CC(=O)[O-] LQ1294 [2,0,0,0,0,0|1,0,0]=3 268 B3R0.2 CC(=O)[O-] LQ1601 [2,0,0,0,0,0|1,0,0]=3 269 B3R0.2 CC(=O)[O-] LQ2985 [2,0,0,0,0,0|1,0,0]=3 270 B3R0.2 CC(=O)[O-] LQ3945 [2,0,0,0,0,0|1,0,0]=3 271 B3R0.2 CC(=O)[O-] LQ4020 [2,0,0,0,0,0|1,0,0]=3 272 B3R0.2 CC(=O)[O-] LQ5168 [2,0,0,0,0,0|1,0,0]=3 273 B3R0.2 CC(=O)[O-] LT7507 [2,0,0,0,0,0|1,0,0]=3 274 B3R0.2 CC(=O)[O-] LT7843 [2,0,0,0,0,0|1,0,0]=3 275 B3R0.2 CC(=O)[O-] XJ0536 [2,0,0,0,0,0|1,0,0]=3 276 B3R0.2 CC(=O)[O-] XJ0713 [2,0,0,0,0,0|1,0,0]=3 277 B3R0.2 CC(=O)[O-] XJ0970 [2,0,0,0,0,0|1,0,0]=3 278 B3R0.2 CC(=O)[O-] XJ2980 [2,0,0,0,0,0|1,0,0]=3 279 B3R0.2 CC(=O)[O-] YH65813 [2,0,0,0,0,0|1,0,0]=3 280 B3R0.2 CS(C)=O XJ0069 [2,0,0,0,0,0|1,0,1]=4 281 B3R0.2 C[Sn](C)=O HL2174 [2,0,0,0,0,0|1,0,1]=4 282 B3R0.2 N[13C](=O)N RT0355 [2,0,0,0,0,0|2,0,0]=4 283 B3R0.2 O=C([O-])[O-] JZ2955 [2,0,0,0,0,0|1,0,1]=4 284 B3R0.2 O=C([O-])[O-] JZ4994 [2,0,0,0,0,0|1,0,1]=4 285 B3R0.2 O=C([O-])[O-] LL1580 [2,0,0,0,0,0|1,0,1]=4 286 B3R0.2 O=C([O-])[O-] LQ1146 [2,0,0,0,0,0|1,0,1]=4 287 B3R0.2 O=C([O-])[O-] LQ2984 [2,0,0,0,0,0|1,0,1]=4 288 B3R0.2 O=C([O-])[O-] LQ4935 [2,0,0,0,0,0|1,0,1]=4 289 B3R0.2 O=C([O-])[O-] LQ4937 [2,0,0,0,0,0|1,0,1]=4 290 B3R0.2 O=C([O-])[O-] XJ3004 [2,0,0,0,0,0|1,0,1]=4 291 B3R0.2 O=C([O-])[O-] XJ3140 [2,0,0,0,0,0|1,0,1]=4 292 B3R0.2 O=C([O-])[O-] XJ3897 [2,0,0,0,0,0|1,0,1]=4 293 B3R0.2 O=C([O-])[O-] XJ4823 [2,0,0,0,0,0|1,0,1]=4 294 B3R0.2 O=C([O-])[O-] XJ5330 [2,0,0,0,0,0|1,0,1]=4 295 B3R0.2 O=C([O-])[O-] XJ5339 [2,0,0,0,0,0|1,0,1]=4 296 B3R0.2 O=C([O-])[O-] XJ6154 [2,0,0,0,0,0|1,0,1]=4 297 B3R0.2 O=C([O-])[O-] YH06400 [2,0,0,0,0,0|1,0,1]=4 298 B3R0.2 [13CH3][13C](N)=O RT4752 [2,0,0,0,0,0|1,0,0]=3 299 B5R0.1 C(Cl)CC(=O)O CJ2142 [1,1,0,0,0,0|0,0,2]=4 300 B5R0.1 C=C(C)OCC LT1730 [1,1,0,0,0,0|1,0,0]=3 301 B5R0.1 C=CCC(C)C LQ1324 [1,1,0,0,0,0|1,0,1]=4 302 B5R0.1 C=CCC(C)O XJ1184 [1,1,0,0,0,0|0,0,2]=4 303 B5R0.1 C=CCC(N)=O RT17513 [1,1,0,0,0,0|1,0,0]=3 304 B5R0.1 C=CCN(C)C JZ1867 [1,1,0,0,0,0|2,0,0]=4 305 B5R0.1 C=COC(C)=O LQ0375 [1,1,0,0,0,0|0,0,0]=2 306 B5R0.1 C=COC(C)=O LQ4456 [1,1,0,0,0,0|0,0,0]=2 307 B5R0.1 C=COC(C)=O XJ3468 [1,1,0,0,0,0|0,0,0]=2 308 B5R0.1 C=COC(N)=O RT4835 [1,1,0,0,0,0|1,0,0]=3 309 B5R0.1 CC(=O)CC#N HL2246 [1,1,0,0,0,0|0,0,2]=4 310 B5R0.1 CC(=O)CC=O XJ1186 [1,1,0,0,0,0|0,0,1]=3 311 B5R0.1 CC(=O)CCS XJ5155 [1,1,0,0,0,0|0,0,2]=4 312 B5R0.1 CC(=O)\C=N\O LT6064 [1,1,0,0,0,0|1,0,0]=3 313 B5R0.1 CC(C)=CCBr YH91045 [1,1,0,0,0,0|1,0,1]=4 314 B5R0.1 CC(C)=CCN YH33589 [1,1,0,0,0,0|1,0,1]=4 315 B5R0.1 CC(C)=CCO LT3091 [1,1,0,0,0,0|1,0,1]=4 316 B5R0.1 CCCC(=O)[O-] XJ2982 [1,1,0,0,0,0|2,0,0]=4 317 B5R0.1 CCCC(N)=O XJ0937 [1,1,0,0,0,0|2,0,0]=4 318 B5R0.1 CCNC(C)=O XJ1192 [1,1,0,0,0,0|0,0,2]=4 319 B5R0.1 CCNC(N)=O XJ1194 [1,1,0,0,0,0|2,0,0]=4 320 B5R0.1 CCNC(N)=O XJ3539 [1,1,0,0,0,0|2,0,0]=4 321 B5R0.1 CCOC(=O)Cl XJ0938 [1,1,0,0,0,0|1,0,0]=3 322 B5R0.1 CCOC(=O)O XJ1147 [1,1,0,0,0,0|1,0,0]=3 323 B5R0.1 CCOC(=S)[S-] XJ0564 [1,1,0,0,0,0|1,1,0]=4 324 B5R0.1 CCOC(N)=O RT0197 [1,1,0,0,0,0|1,0,0]=3 325 B5R0.1 CCO[Si](=O)O JZ3510 [1,1,0,0,0,0|1,1,0]=4 326 B5R0.1 CCSC(C)=O HL4138 [1,1,0,0,0,0|0,0,2]=4 327 B5R0.1 CCSC(C)=O XJ1197 [1,1,0,0,0,0|0,0,2]=4 328 B5R0.1 CNCC(=O)O JZ4055 [1,1,0,0,0,0|0,0,2]=4 329 B5R0.1 CNCC(=O)O RT0428 [1,1,0,0,0,0|0,0,2]=4 330 B5R0.1 CNCC(=O)[O-] JZ1762 [1,1,0,0,0,0|2,0,0]=4 331 B5R0.1 COCC(C)=O LT7464 [1,1,0,0,0,0|0,0,1]=3 332 B5R0.1 CSCC(=O)O XJ2185 [1,1,0,0,0,0|0,0,2]=4 333 B5R0.1 C\C(Cl)=C\CCl LQ1508 [1,1,0,0,0,0|1,0,1]=4 334 B5R0.1 C\C(Cl)=C\CO RT17544 [1,1,0,0,0,0|1,0,1]=4 335 B5R0.1 C\C(I)=C/CO RT17534 [1,1,0,0,0,0|1,0,1]=4 336 B5R0.1 C\C(N)=C\C#N XJ1575 [1,1,0,0,0,0|1,0,1]=4 337 B5R0.1 C\C=C\C(=O)Cl XJ1187 [1,1,0,0,0,0|1,0,0]=3 338 B5R0.1 C\C=C\C(=O)O HL1378 [1,1,0,0,0,0|0,0,0]=2 339 B5R0.1 C\C=C\C(N)=O RT17596 [1,1,0,0,0,0|1,0,0]=3 340 B5R0.1 NC(=O)CCO RT17509 [1,1,0,0,0,0|2,0,0]=4 341 B5R0.1 NC(=O)NC=O JZ4445 [1,1,0,0,0,0|2,0,0]=4 342 B5R0.1 NC(=O)NCO HL0559 [1,1,0,0,0,0|2,0,0]=4 343 B5R0.1 NCCC(=O)O JZ0318 [1,1,0,0,0,0|0,0,2]=4 344 B5R0.1 NOCC(=O)O RT0527 [1,1,0,0,0,0|1,0,1]=4 345 B5R0.1 O=C(Cl)CCCl JZ0826 [1,1,0,0,0,0|2,0,0]=4 346 B5R0.1 O=C(Cl)OCCl JZ5514 [1,1,0,0,0,0|1,0,0]=3 347 B5R0.1 O=C(O)CCBr HL0088 [1,1,0,0,0,0|0,0,2]=4 348 B5R0.1 O=C(O)CCS SY0092 [1,1,0,0,0,0|0,0,2]=4 349 B5R0.1 O=C([O-])CCO RT1268 [1,1,0,0,0,0|2,0,0]=4 350 B5R0.4 C=CC(C)(C)O HL1446 [1,1,0,0,0,0|0,0,2]=4 351 B5R0.4 C=CP(=O)(O)O JZ4764 [1,1,0,0,0,0|1,0,0]=3 352 B5R0.4 C=C[S-](=O)(=O)=O HL2423 [1,1,0,0,0,0|1,0,1]=4 353 B5R0.5 C=C(Br)C(=O)O LQ3418 [1,1,0,0,0,0|0,0,0]=2 354 B5R0.5 C=C(C)C(=O)Cl HL0545 [1,1,0,0,0,0|1,0,0]=3 355 B5R0.5 C=C(C)C(=O)O XJ0087 [1,1,0,0,0,0|0,0,0]=2 356 B5R0.5 C=C(C)C(=O)[O-] LQ1630 [1,1,0,0,0,0|0,0,1]=3 357 B5R0.5 C=C(C)C(C)=O LQ1438 [1,1,0,0,0,0|0,0,0]=2 358 B5R0.5 C=C(C)C(C)C LQ1068 [1,1,0,0,0,0|1,0,1]=4 359 B5R0.5 C=C(F)C(=O)O YH01395 [1,1,0,0,0,0|0,0,0]=2 360 B5R0.5 CC(=O)C(=O)[O-] JZ2145 [1,1,0,0,0,0|1,0,0]=3 361 B5R0.5 CC(=O)C(=O)[O-] LQ4156 [1,1,0,0,0,0|1,0,0]=3 362 B5R0.5 CC(=O)C(=O)[O-] RT0509 [1,1,0,0,0,0|1,0,0]=3 363 B5R0.5 CC(=O)C(C)=O RT1203 [1,1,0,0,0,0|0,0,1]=3 364 B5R0.5 CC(=O)C(C)Br LQ1437 [1,1,0,0,0,0|0,0,2]=4 365 B5R0.5 CC(=O)C(C)S LT2609 [1,1,0,0,0,0|0,0,2]=4 366 B5R0.5 CC(=O)C(Cl)Cl HL1927 [1,1,0,0,0,0|1,0,1]=4 367 B5R0.5 CC(=O)N(C)C LT7398 [1,1,0,0,0,0|1,0,1]=4 368 B5R0.5 CC(Br)C(=O)O LQ1147 [1,1,0,0,0,0|0,0,2]=4 369 B5R0.5 CC(C)=C(C)C LQ1069 [1,1,0,0,0,0|1,0,1]=4 370 B5R0.5 CC(C)C(=O)[O-] JZ5651 [1,1,0,0,0,0|2,0,0]=4 371 B5R0.5 CC(C)C(=O)[O-] YH98974 [1,1,0,0,0,0|2,0,0]=4 372 B5R0.5 CC(C)C(N)=O LQ1071 [1,1,0,0,0,0|2,0,0]=4 373 B5R0.5 CC(O)C(=O)[O-] HL1943 [1,1,0,0,0,0|2,0,0]=4 374 B5R0.5 CC(O)C(=O)[O-] LT7892 [1,1,0,0,0,0|2,0,0]=4 375 B5R0.5 CC(O)C(=O)[O-] XJ1528 [1,1,0,0,0,0|2,0,0]=4 376 B5R0.5 CN(C)C(=O)Cl LT7881 [1,1,0,0,0,0|2,0,0]=4 377 B5R0.5 CN(O)C(N)=O RT18824 [1,1,0,0,0,0|2,0,0]=4 378 B5R0.5 C[C@@H](Cl)C(=O)O XJ3332 [1,1,0,0,0,0|0,0,2]=4 379 B5R0.5 C[C@H](N)C(=O)O JZ0471 [1,1,0,0,0,0|0,0,2]=4 380 B5R0.5 C[C@H](N)C(N)=O LQ3255 [1,1,0,0,0,0|2,0,0]=4 381 B5R0.5 C[C@H](N)C(N)=O RT5023 [1,1,0,0,0,0|2,0,0]=4 382 B5R0.5 C[C@H](O)C(=O)O XJ1388 [1,1,0,0,0,0|0,0,2]=4 383 B5R0.5 C[C@H](O)C(=O)[O-] HL4794 [1,1,0,0,0,0|2,0,0]=4 384 B5R0.5 NC(=O)C(=O)[O-] LL0996 [1,1,0,0,0,0|1,0,1]=4 385 B5R0.5 NC(=O)C(N)=O LQ0860 [1,1,0,0,0,0|2,0,0]=4 386 B5R0.5 O=C(Cl)C(=O)Cl LT7271 [1,1,0,0,0,0|2,0,0]=4 387 B5R0.5 O=C(O)C(=O)O HL1923 [1,1,0,0,0,0|1,0,0]=3 388 B5R0.5 O=C(O)C(=O)O RT0368 [1,1,0,0,0,0|1,0,0]=3 389 B5R0.5 O=C(O)C(Br)I RT0702 [1,1,0,0,0,0|1,0,1]=4 390 B5R0.5 O=C(O)C(Cl)Br JZ2788 [1,1,0,0,0,0|1,0,1]=4 391 B5R0.5 O=C(O)C(Cl)Cl LT7767 [1,1,0,0,0,0|1,0,1]=4 392 B5R0.5 O=C(O)C(Cl)I RT0646 [1,1,0,0,0,0|1,0,1]=4 393 B5R0.5 O=C(O)C(I)I RT0771 [1,1,0,0,0,0|1,0,1]=4 394 B5R0.5 O=C([O-])C(=O)O LQ0525 [1,1,0,0,0,0|1,0,0]=3 395 B5R0.5 O=C([O-])C(=O)[O-] HL1988 [1,1,0,0,0,0|1,0,1]=4 396 B5R0.5 O=C([O-])C(=O)[O-] HL1989 [1,1,0,0,0,0|1,0,1]=4 397 B5R0.5 O=C([O-])C(=O)[O-] HL3013 [1,1,0,0,0,0|1,0,1]=4 398 B5R0.5 O=C([O-])C(=O)[O-] JZ2184 [1,1,0,0,0,0|1,0,1]=4 399 B5R0.5 O=C([O-])C(=O)[O-] JZ2815 [1,1,0,0,0,0|1,0,1]=4 400 B5R0.5 O=C([O-])C(=O)[O-] JZ2832 [1,1,0,0,0,0|1,0,1]=4 401 B5R0.5 O=C([O-])C(=O)[O-] JZ2876 [1,1,0,0,0,0|1,0,1]=4 402 B5R0.5 O=C([O-])C(=O)[O-] JZ3710 [1,1,0,0,0,0|1,0,1]=4 403 B5R0.5 O=C([O-])C(=O)[O-] JZ4074 [1,1,0,0,0,0|1,0,1]=4 404 B5R0.5 O=C([O-])C(=O)[O-] LQ1067 [1,1,0,0,0,0|1,0,1]=4 405 B5R0.5 O=C([O-])C(=O)[O-] LQ1440 [1,1,0,0,0,0|1,0,1]=4 406 B5R0.5 O=C([O-])C(=O)[O-] LQ1441 [1,1,0,0,0,0|1,0,1]=4 407 B5R0.5 O=C([O-])C(=O)[O-] LQ1442 [1,1,0,0,0,0|1,0,1]=4 408 B5R0.5 O=C([O-])C(=O)[O-] LQ1443 [1,1,0,0,0,0|1,0,1]=4 409 B5R0.5 O=C([O-])C(=O)[O-] LQ1444 [1,1,0,0,0,0|1,0,1]=4 410 B5R0.5 O=C([O-])C(=O)[O-] LQ1445 [1,1,0,0,0,0|1,0,1]=4 411 B5R0.5 O=C([O-])C(=O)[O-] LQ2603 [1,1,0,0,0,0|1,0,1]=4 412 B5R0.5 O=C([O-])C(=O)[O-] LQ2980 [1,1,0,0,0,0|1,0,1]=4 413 B5R0.5 O=C([O-])C(=O)[O-] LQ3018 [1,1,0,0,0,0|1,0,1]=4 414 B5R0.5 O=C([O-])C(=O)[O-] LQ5508 [1,1,0,0,0,0|1,0,1]=4 415 B5R0.5 O=C([O-])C(=O)[O-] LT4010 [1,1,0,0,0,0|1,0,1]=4 416 B5R0.5 O=C([O-])C(=O)[O-] XJ1559 [1,1,0,0,0,0|1,0,1]=4 417 B5R0.5 O=C([O-])C(=O)[O-] XJ4019 [1,1,0,0,0,0|1,0,1]=4 418 B5R0.5 [2H]C(=O)N(C)C JZ2134 [1,1,0,0,0,0|2,0,0]=4 419 B5R0.2 C=CCCCBr XJ1587 [1,1,0,0,0,0|1,0,1]=4 420 B5R0.2 C=CC\C=C\C HL0119 [1,1,0,0,0,0|1,0,0]=3 421 B5R0.2 C=C\C=C\C=O XJ1340 [1,1,0,0,0,0|1,0,1]=4 422 B5R0.2 CCO\C=C\Cl RT17648 [1,1,0,0,0,0|1,0,0]=3 423 B5R0.2 CC\C=C\CC JZ3712 [1,1,0,0,0,0|1,0,1]=4 424 B5R0.2 COCCC=O YH51649 [1,1,0,0,0,0|0,0,2]=4 425 B5R0.2 CO\C=C\C#N LT6188 [1,1,0,0,0,0|0,0,1]=3 426 B5R0.2 C\C=C\CCC XJ2577 [1,1,0,0,0,0|1,0,1]=4 427 B7R0.2 C=CC(=O)NC(C)C JZ1950 [0,2,0,0,0,0|1,0,0]=3 428 B7R0.2 CC(C)OC(=O)CCl XJ0319 [0,2,0,0,0,0|1,0,1]=4 429 B7R0.2 CCC(=O)CC(N)=O YH16677 [0,2,0,0,0,0|1,0,1]=4 430 B7R0.2 CCC(=O)OC(C)C JZ4049 [0,2,0,0,0,0|0,0,2]=4 431 B7R0.2 CNC(=O)CC(C)=O LQ4229 [0,2,0,0,0,0|1,0,1]=4 432 B7R0.2 COC(=O)C=C(C)C LQ1499 [0,2,0,0,0,0|0,0,0]=2 433 B7R0.2 COC(=O)CC(=O)Cl YH57814 [0,2,0,0,0,0|0,0,1]=3 434 B7R0.2 COC(=O)CC(C)=O XJ0317 [0,2,0,0,0,0|0,0,1]=3 435 B7R0.2 COC(=O)C[C@@H](C)O JZ2426 [0,2,0,0,0,0|0,0,2]=4 436 B7R0.2 COC(=O)C[C@H](C)O LQ5263 [0,2,0,0,0,0|0,0,2]=4 437 B7R0.2 COC(=O)NC(N)=O YH17640 [0,2,0,0,0,0|1,0,0]=3 438 B7R0.2 COC(=O)\C=C(/C)N LT2444 [0,2,0,0,0,0|0,0,0]=2 439 B7R0.2 COC(=O)\C=C(\C)N LQ4292 [0,2,0,0,0,0|0,0,0]=2 440 B7R0.3 C#CCOC(=O)CC LQ2026 [0,2,0,0,0,0|0,0,2]=4 441 B7R0.3 C=CC(=O)OCCO LQ1461 [0,2,0,0,0,0|0,0,0]=2 442 B7R0.3 C=CCNC(=O)C=C YH65767 [0,2,0,0,0,0|1,0,0]=3 443 B7R0.3 CCCOC(=O)CCl HL2914 [0,2,0,0,0,0|1,0,1]=4 444 B7R0.3 CCCOC(=O)CN LQ3564 [0,2,0,0,0,0|1,0,1]=4 445 B7R0.3 CCOCC(=O)OC RT17745 [0,2,0,0,0,0|0,0,2]=4 446 B7R0.3 COC(=O)CCC=O YH33690 [0,2,0,0,0,0|0,0,1]=3 447 B7R0.3 COC(=O)CCCCl LT5164 [0,2,0,0,0,0|0,0,2]=4 448 B7R0.3 COC(=O)CCCO RT0271 [0,2,0,0,0,0|0,0,2]=4 449 B7R0.3 COC(=O)CCSC LQ3661 [0,2,0,0,0,0|0,0,2]=4 450 B7R0.3 COC(=O)\C=C\CBr XJ1572 [0,2,0,0,0,0|0,0,0]=2 451 B7R0.3 COCCC(=O)OC LQ2522 [0,2,0,0,0,0|0,0,2]=4 452 B7R0.3 CO\C=C\C(=O)OC HL3008 [0,2,0,0,0,0|0,0,0]=2 453 B7R0.5 C=C(C)C(=O)NCO LQ1492 [0,2,0,0,0,0|1,0,0]=3 454 B7R0.5 C=C(C)C(=O)OCC LL0282 [0,2,0,0,0,0|0,0,0]=2 455 B7R0.5 C=C(F)C(=O)OCC YH17578 [0,2,0,0,0,0|0,0,0]=2 456 B7R0.5 CCCC(=O)C(C)=O LQ2544 [0,2,0,0,0,0|1,0,1]=4 457 B7R0.5 CCOC(=O)C(Br)Br LQ1203 [0,2,0,0,0,0|1,0,1]=4 458 B7R0.5 CCOC(=O)C(C)=O RT1264 [0,2,0,0,0,0|0,0,1]=3 459 B7R0.5 CCOC(=O)C(C)Br LL0957 [0,2,0,0,0,0|0,0,2]=4 460 B7R0.5 CCOC(=O)C(C)F LQ5515 [0,2,0,0,0,0|0,0,2]=4 461 B7R0.5 CCOC(=O)C(C)O HL0374 [0,2,0,0,0,0|0,0,2]=4 462 B7R0.5 CCOC(=O)C(N)=S XJ4294 [0,2,0,0,0,0|1,0,0]=3 463 B7R0.5 CCOC(=O)[C@@H](C)N JZ1462 [0,2,0,0,0,0|0,0,2]=4 464 B7R0.5 CCOC(=O)[C@H](C)O RT17626 [0,2,0,0,0,0|0,0,2]=4 465 B7R0.5 C[Se]CC(=O)C(=O)O RT1095 [0,2,0,0,0,0|1,1,0]=4 466 B7R0.7 CCCC(=O)OCCl LQ4784 [0,2,0,0,0,0|0,0,2]=4 467 B7R0.7 CCOC(=O)CC#N LT6197 [0,2,0,0,0,0|0,0,2]=4 468 B7R0.7 CCOC(=O)CC=O YH56003 [0,2,0,0,0,0|0,0,1]=3 469 B7R0.7 CCOC(=O)CCCl XJ1154 [0,2,0,0,0,0|0,0,2]=4 470 B7R0.7 CCOC(=O)CCN LT4188 [0,2,0,0,0,0|0,0,2]=4 471 B7R0.7 CCOC(=O)CCS LQ2910 [0,2,0,0,0,0|0,0,2]=4 472 B7R0.7 CCOC(=O)CNN JZ3067 [0,2,0,0,0,0|1,0,1]=4 473 B7R0.7 CCOC(=O)OCCl RT1170 [0,2,0,0,0,0|0,0,2]=4 474 B7R0.7 CCOC(=O)\C=C/Br YH66073 [0,2,0,0,0,0|0,0,0]=2 475 B7R0.7 [C-]#[N+]CC(=O)OCC XJ2343 [0,2,0,0,0,0|0,0,2]=4 476 B7R0.10 C=C(OC)C(=C)OC JZ2368 [0,2,0,0,0,0|1,0,0]=3 477 B7R0.10 CCC(=O)C(=O)OC RT0515 [0,2,0,0,0,0|0,0,1]=3 478 B7R0.10 CCC(=O)\C(C)=N\O RT16418 [0,2,0,0,0,0|1,0,1]=4 479 B7R0.10 CCC(C)C(=O)OC XJ1392 [0,2,0,0,0,0|0,0,2]=4 480 B7R0.10 CCC(N)C(=O)OC RT5378 [0,2,0,0,0,0|0,0,2]=4 481 B7R0.10 CCC(N)C(=O)OC RT5379 [0,2,0,0,0,0|0,0,2]=4 482 B7R0.10 CC[C@@H](N)C(=O)OC YH90152 [0,2,0,0,0,0|0,0,2]=4 483 B7R0.10 CNC(=O)C(=N)NO RT4723 [0,2,0,0,0,0|2,0,0]=4 484 B7R0.10 COC(=O)C(=O)CBr JZ3137 [0,2,0,0,0,0|0,0,1]=3 485 B7R0.10 COC(=O)C(=O)OC LT5549 [0,2,0,0,0,0|0,0,1]=3 486 B7R0.10 COC(=O)C(=O)OC XJ3029 [0,2,0,0,0,0|0,0,1]=3 487 B7R0.10 COC(=O)C(Br)CBr JZ4729 [0,2,0,0,0,0|0,0,2]=4 488 B7R0.10 COC(=O)C(C)OC LQ4052 [0,2,0,0,0,0|0,0,2]=4 489 B7R0.10 COC(=O)C(Cl)CO LL1708 [0,2,0,0,0,0|0,0,2]=4 490 B7R0.10 COC(=O)C(N)CCl RT5025 [0,2,0,0,0,0|0,0,2]=4 491 B7R0.10 COC(=O)[C@@H](C)CO LT7462 [0,2,0,0,0,0|0,0,2]=4 492 B7R0.10 COC(=O)[C@@H](N)CS JZ0418 [0,2,0,0,0,0|0,0,2]=4 493 B7R0.10 COC(=O)[C@H](N)CO RT5050 [0,2,0,0,0,0|0,0,2]=4 494 B7R0.10 COC(=O)\C(Cl)=N\O RT18720 [0,2,0,0,0,0|1,0,0]=3 495 B7R0.10 CON(C)C(=O)CCl HL4343 [0,2,0,0,0,0|1,0,1]=4 496 B7R0.14 COC(=O)C(C)(C)Br JZ5571 [0,2,0,0,0,0|0,0,2]=4 497 B7R0.14 COC(=O)C(C)(C)C LQ1155 [0,2,0,0,0,0|0,0,2]=4 498 B7R0.14 COC(=O)C(C)(C)F HL1703 [0,2,0,0,0,0|0,0,2]=4 499 B7R0.14 COC(=O)C(C)(C)O LT2108 [0,2,0,0,0,0|0,0,2]=4 500 B7R0.14 COC(=O)C(C)(C)S RT19827 [0,2,0,0,0,0|0,0,2]=4 501 B7R0.14 COC(=O)C(Cl)(Cl)Cl LQ1156 [0,2,0,0,0,0|1,0,1]=4 502 B7R0.16 CC(C)C(=O)C(=O)[O-] HL2578 [0,2,0,0,0,0|2,0,0]=4 503 B5R1.2 O=C1CCC1 LT7155 [1,0,0,1,0,0|0,0,2]=4 504 B5R1.2 O=C1CNC1 LQ4009 [1,0,0,1,0,0|1,0,1]=4 505 B5R1.2 O=C1COC1 LQ3137 [1,0,0,1,0,0|1,0,1]=4 506 B5R1.2 O=C1CSC1 YH65134 [1,0,0,1,0,0|1,0,1]=4 507 B5R1.3 C=CC1CO1 LQ1542 [1,0,0,1,0,0|0,0,2]=4 508 B5R1.1 C1=CCC=C1 HL0727 [1,0,0,1,0,0|1,0,0]=3 509 B5R1.1 C1=CCC=C1 LQ3537 [1,0,0,1,0,0|1,0,0]=3 510 B5R1.1 C1=CCC=C1 XJ0961 [1,0,0,1,0,0|1,0,0]=3 511 B5R1.1 C1=CCNC1 LL0398 [1,0,0,1,0,0|1,0,1]=4 512 B5R1.1 C1=CCNC1 YH11319 [1,0,0,1,0,0|1,0,1]=4 513 B5R1.1 C1=CNN=C1 LL0624 [1,0,0,1,0,0|2,0,0]=4 514 B5R1.1 C1=COC=C1 RT8598 [1,0,0,1,0,0|0,0,1]=3 515 B5R1.1 C1=COCC1 RT14584 [1,0,0,1,0,0|0,0,1]=3 516 B5R1.1 C1=CON=C1 LL0625 [1,0,0,1,0,0|1,0,0]=3 517 B5R1.1 C1=CSN=C1 YH52084 [1,0,0,1,0,0|1,1,0]=4 518 B5R1.1 C1=NCCO1 XJ4908 [1,0,0,1,0,0|1,0,1]=4 519 B5R1.1 C1=[C-]CC=C1 LQ3516 [1,0,0,1,0,0|1,0,0]=3 520 B7R1.1 CCC1=CC=CS1 XJ1420 [0,1,0,1,0,0|1,1,0]=4 521 B7R1.1 CCC1=NC=CN1 LT6532 [0,1,0,1,0,0|2,0,0]=4 522 B7R1.1 COC1=CC=CO1 XJ4809 [0,1,0,1,0,0|0,0,1]=3 523 B7R1.1 COC1=NC=CS1 JZ1049 [0,1,0,1,0,0|0,1,0]=3 524 B7R1.1 CSC1=NC=CS1 JZ0965 [0,1,0,1,0,0|0,2,0]=4 525 B7R1.1 NCC1=CC=CO1 RT4371 [0,1,0,1,0,0|1,0,1]=4 526 B7R1.1 O=CC1=CC=CN1 HL3957 [0,1,0,1,0,0|1,0,1]=4 527 B7R1.1 O=CC1=CC=CN1 RT5965 [0,1,0,1,0,0|1,0,1]=4 528 B7R1.1 O=CC1=CC=CS1 LT6658 [0,1,0,1,0,0|0,1,1]=4 529 B7R1.1 O=CC1=CC=NN1 YH58836 [0,1,0,1,0,0|2,0,0]=4 530 B7R1.1 O=CC1=CC=NS1 YH05211 [0,1,0,1,0,0|1,1,0]=4 531 B7R1.1 O=CC1=CSC=C1 LT0654 [0,1,0,1,0,0|2,0,0]=4 532 B7R1.1 O=CC1=NOC=C1 YH93674 [0,1,0,1,0,0|2,0,0]=4 533 B7R1.1 OCC1=CC=CO1 XJ0217 [0,1,0,1,0,0|0,0,2]=4 534 B7R1.1 SCC1=CC=CO1 LL2412 [0,1,0,1,0,0|0,1,1]=4 535 B7R1.2 CC1=CC(=O)CC1 HL2331 [0,1,0,1,0,0|1,0,0]=3 536 B7R1.2 CC1=CC(C)=NO1 LL0658 [0,1,0,1,0,0|2,0,0]=4 537 B7R1.2 CC1=CC(N)=NO1 JZ4347 [0,1,0,1,0,0|2,0,0]=4 538 B7R1.2 CC1=CC=C(C)N1 XJ1201 [0,1,0,1,0,0|2,0,0]=4 539 B7R1.2 CC1=CC=C(C)O1 JZ0985 [0,1,0,1,0,0|1,0,0]=3 540 B7R1.2 CC1=CC=C(C)S1 LT0161 [0,1,0,1,0,0|1,1,0]=4 541 B7R1.2 CC1=CCC(=O)O1 HL0093 [0,1,0,1,0,0|0,0,1]=3 542 B7R1.2 CC1=CN=C(N)O1 YH54873 [0,1,0,1,0,0|2,0,0]=4 543 B7R1.2 CC1=NNC(=O)O1 YH53438 [0,1,0,1,0,0|2,0,0]=4 544 B7R1.2 CN1C=CC(N)=N1 YH42950 [0,1,0,1,0,0|2,0,0]=4 545 B7R1.2 C[C@H]1COC(=O)N1 YH59595 [0,1,0,1,0,0|0,0,2]=4 546 B7R1.2 NC1=CC(=O)CC1 YH51937 [0,1,0,1,0,0|1,0,0]=3 547 B7R1.2 O=C1C=CC(=O)N1 LT7482 [0,1,0,1,0,0|1,0,1]=4 548 B7R1.2 O=C1C=CC(=O)O1 LQ0391 [0,1,0,1,0,0|0,0,1]=3 549 B7R1.2 O=C1C=CC(=O)O1 LT3790 [0,1,0,1,0,0|0,0,1]=3 550 B7R1.2 O=C1CCC(=O)N1 LT7207 [0,1,0,1,0,0|2,0,0]=4 551 B7R1.2 O=C1CCC(=O)O1 JZ0987 [0,1,0,1,0,0|2,0,0]=4 552 B7R1.2 O=C1CNC(=O)N1 JZ1566 [0,1,0,1,0,0|2,0,0]=4 553 B7R1.2 O=C1COC(=O)C1 XJ2822 [0,1,0,1,0,0|0,0,1]=3 554 B7R1.2 O=C1OCC(Cl)O1 LT4482 [0,1,0,1,0,0|1,0,1]=4 555 B7R1.2 O=C1OCC(Cl)O1 LT7595 [0,1,0,1,0,0|1,0,1]=4 556 B7R1.3 CC1=CCC=CC1 LQ2664 [0,1,0,1,0,0|2,0,0]=4 557 B7R1.3 O=C1C=CC=NN1 XJ0875 [0,1,0,1,0,0|1,0,1]=4 558 B7R1.3 O=C1C=CCCN1 RT4551 [0,1,0,1,0,0|1,0,0]=3 559 B7R1.3 O=C1C=CN=CN1 HL2797 [0,1,0,1,0,0|1,0,1]=4 560 B7R1.3 O=C1CC=COC1 YH48326 [0,1,0,1,0,0|0,0,2]=4 561 B7R1.3 O=C1COCCN1 LQ0428 [0,1,0,1,0,0|1,0,1]=4 562 B7R1.3 O=C1COCCO1 HL2425 [0,1,0,1,0,0|0,0,2]=4 563 B7R1.3 O=C1N=CC=CN1 LT6561 [0,1,0,1,0,0|1,0,1]=4 564 B7R1.3 O=C1NCCCO1 YH05298 [0,1,0,1,0,0|0,0,2]=4 565 B7R1.3 O=C1OCCCO1 XJ2200 [0,1,0,1,0,0|0,0,2]=4 566 B7R1.4 C=C1CCOC1=O HL1987 [0,1,0,1,0,0|0,0,0]=2 567 B7R1.4 CC1=C(Br)C=CS1 LT2486 [0,1,0,1,0,0|2,0,0]=4 568 B7R1.4 CC1=C(Br)SC=C1 LT1661 [0,1,0,1,0,0|2,0,0]=4 569 B7R1.4 CC1=C(C)SC=C1 LQ1299 [0,1,0,1,0,0|2,0,0]=4 570 B7R1.4 CC1=C(Cl)SC=C1 XJ4095 [0,1,0,1,0,0|2,0,0]=4 571 B7R1.4 CC1=C(N)C=NO1 SY0005 [0,1,0,1,0,0|2,0,0]=4 572 B7R1.4 CC1=C(S)C=CO1 LQ4612 [0,1,0,1,0,0|1,0,1]=4 573 B7R1.4 CC1=C(S)CCO1 LT1786 [0,1,0,1,0,0|1,0,1]=4 574 B7R1.4 CC1=C([Mn])CC=C1 LQ3504 [0,1,0,1,0,0|2,0,0]=4 575 B7R1.4 CC1=CCCC1=O XJ1611 [0,1,0,1,0,0|1,0,0]=3 576 B7R1.4 CC1=COC=C1C RT14117 [0,1,0,1,0,0|2,0,0]=4 577 B7R1.4 CC1=CSC=C1C YH11171 [0,1,0,1,0,0|2,0,0]=4 578 B7R1.4 CC1CCOC1=O LQ1890 [0,1,0,1,0,0|0,0,2]=4 579 B7R1.4 CN1C=CN=C1N RT2180 [0,1,0,1,0,0|2,0,0]=4 580 B7R1.4 CN1C=CN=C1S LL0062 [0,1,0,1,0,0|1,1,0]=4 581 B7R1.4 CN1CCOC1=O LT3023 [0,1,0,1,0,0|1,0,1]=4 582 B7R1.4 CN1N=CC=C1N JZ4455 [0,1,0,1,0,0|2,0,0]=4 583 B7R1.4 CN1SC=CC1=O RT14324 [0,1,0,1,0,0|1,0,0]=3 584 B7R1.4 CN1SC=CC1=O RT4660 [0,1,0,1,0,0|1,0,0]=3 585 B7R1.4 NC1CCOC1=O LT3746 [0,1,0,1,0,0|0,0,2]=4 586 B7R1.4 NC1CCOC1=O LT3981 [0,1,0,1,0,0|0,0,2]=4 587 B7R1.4 NC1CONC1=O RT4560 [0,1,0,1,0,0|1,0,1]=4 588 B7R1.4 NN1CCOC1=O RT14817 [0,1,0,1,0,0|1,0,1]=4 589 B7R1.4 N[C@@H]1CCOC1=O LL1835 [0,1,0,1,0,0|0,0,2]=4 590 B7R1.4 N[C@@H]1CONC1=O LT4743 [0,1,0,1,0,0|1,0,1]=4 591 B7R1.4 O=C1OCCC1Br LT3313 [0,1,0,1,0,0|0,0,2]=4 592 B7R1.4 O=C1OCCC1O LT6912 [0,1,0,1,0,0|0,0,2]=4 593 B7R1.17 CC1(C)COC1=O RT14112 [0,1,0,1,0,0|0,0,2]=4