0 B5R0.5 C=C(Br)C(=O)O LQ3418 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.5 C=C(C)C(=O)Cl HL0545 [0,0,0,0,0,0|1,0,2]=3 2 B5R0.5 C=C(C)C(=O)O XJ0087 [0,0,0,0,0,0|0,0,2]=2 3 B5R0.5 C=C(C)C(=O)[O-] LQ1630 [0,0,0,0,0,0|0,0,3]=3 4 B5R0.5 C=C(C)C(C)=O LQ1438 [0,0,0,0,0,0|1,0,2]=3 5 B5R0.5 C=C(C)C(C)C LQ1068 [0,0,0,0,0,0|2,0,0]=2 6 B5R0.5 C=C(F)C(=O)O YH01395 [0,0,0,0,0,0|1,0,2]=3 7 B5R0.5 CC(=O)C(=O)[O-] JZ2145 [0,0,0,0,0,0|1,0,2]=3 8 B5R0.5 CC(=O)C(=O)[O-] LQ4156 [0,0,0,0,0,0|1,0,2]=3 9 B5R0.5 CC(=O)C(=O)[O-] RT0509 [0,0,0,0,0,0|1,0,2]=3 10 B5R0.5 CC(=O)C(C)=O RT1203 [0,0,0,0,0,0|2,0,1]=3 11 B5R0.5 CC(=O)C(C)Br LQ1437 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.5 CC(=O)C(C)S LT2609 [0,0,0,0,0,0|2,0,0]=2 13 B5R0.5 CC(=O)C(Cl)Cl HL1927 [0,0,0,0,0,0|3,0,0]=3 14 B5R0.5 CC(=O)N(C)C LT7398 [0,0,0,0,0,0|2,0,0]=2 15 B5R0.5 CC(=S)N(C)C LQ1296 [0,0,0,0,0,0|2,1,0]=3 16 B5R0.5 CC(Br)C(=O)O LQ1147 [0,0,0,0,0,0|1,0,0]=1 17 B5R0.5 CC(C)=C(C)C LQ1069 [0,0,0,0,0,0|2,0,1]=3 18 B5R0.5 CC(C)B(O)O XJ6433 [0,0,0,0,0,0|1,0,1]=2 19 B5R0.5 CC(C)C(=O)[O-] JZ5651 [0,0,0,0,0,0|0,0,1]=1 20 B5R0.5 CC(C)C(=O)[O-] YH98974 [0,0,0,0,0,0|0,0,1]=1 21 B5R0.5 CC(C)C(C)C XJ0079 [0,0,0,0,0,0|2,0,1]=3 22 B5R0.5 CC(C)C(C)N LQ1148 [0,0,0,0,0,0|2,0,1]=3 23 B5R0.5 CC(C)C(C)O LQ1149 [0,0,0,0,0,0|1,0,1]=2 24 B5R0.5 CC(C)C(C)S HL2141 [0,0,0,0,0,0|1,1,1]=3 25 B5R0.5 CC(C)C(N)=O LQ1071 [0,0,0,0,0,0|1,0,0]=1 26 B5R0.5 CC(C)N(=O)=O XJ0090 [0,0,0,0,0,0|1,0,1]=2 27 B5R0.5 CC(O)C(=O)[O-] HL1943 [0,0,0,0,0,0|1,0,1]=2 28 B5R0.5 CC(O)C(=O)[O-] LT7892 [0,0,0,0,0,0|1,0,1]=2 29 B5R0.5 CC(O)C(=O)[O-] XJ1528 [0,0,0,0,0,0|1,0,1]=2 30 B5R0.5 CC(O)C(C)O HL1925 [0,0,0,0,0,0|2,0,1]=3 31 B5R0.5 CC(O)C(C)O HL3363 [0,0,0,0,0,0|2,0,1]=3 32 B5R0.5 CC(O)C(C)S LT3134 [0,0,0,0,0,0|2,0,1]=3 33 B5R0.5 CC(S)C(C)S HL2771 [0,0,0,0,0,0|2,1,1]=4 34 B5R0.5 CN(C)C(=O)Cl LT7881 [0,0,0,0,0,0|2,0,0]=2 35 B5R0.5 CN(C)C(=S)Cl LT7773 [0,0,0,0,0,0|2,1,0]=3 36 B5R0.5 CN(C)C(=S)[S-] LQ0527 [0,0,0,0,0,0|1,2,0]=3 37 B5R0.5 CN(C)C(=S)[S-] LQ3837 [0,0,0,0,0,0|1,2,0]=3 38 B5R0.5 CN(C)P(Cl)Cl HL0362 [0,0,0,0,0,0|4,0,0]=4 39 B5R0.5 CN(N)C(N)=S JZ3053 [0,0,0,0,0,0|3,1,0]=4 40 B5R0.5 CN(O)C(N)=O RT18824 [0,0,0,0,0,0|3,0,0]=3 41 B5R0.5 C[C@@H](Cl)C(=O)O XJ3332 [0,0,0,0,0,0|1,0,0]=1 42 B5R0.5 C[C@H](N)C(=O)O JZ0471 [0,0,0,0,0,0|1,0,0]=1 43 B5R0.5 C[C@H](N)C(N)=O LQ3255 [0,0,0,0,0,0|2,0,0]=2 44 B5R0.5 C[C@H](N)C(N)=O RT5023 [0,0,0,0,0,0|2,0,0]=2 45 B5R0.5 C[C@H](O)C(=O)O XJ1388 [0,0,0,0,0,0|1,0,0]=1 46 B5R0.5 C[C@H](O)C(=O)[O-] HL4794 [0,0,0,0,0,0|1,0,1]=2 47 B5R0.5 C[C@H](O)[C@H](C)O JZ5301 [0,0,0,0,0,0|2,0,1]=3 48 B5R0.5 NC(=O)C(=O)[O-] LL0996 [0,0,0,0,0,0|2,0,2]=4 49 B5R0.5 NC(=O)C(N)=O LQ0860 [0,0,0,0,0,0|3,0,1]=4 50 B5R0.5 O=C(Cl)C(=O)Cl LT7271 [0,0,0,0,0,0|3,0,1]=4 51 B5R0.5 O=C(O)C(=O)O HL1923 [0,0,0,0,0,0|2,0,1]=3 52 B5R0.5 O=C(O)C(=O)O RT0368 [0,0,0,0,0,0|2,0,1]=3 53 B5R0.5 O=C(O)C(Br)I RT0702 [0,0,0,0,0,0|2,0,0]=2 54 B5R0.5 O=C(O)C(Cl)Br JZ2788 [0,0,0,0,0,0|2,0,0]=2 55 B5R0.5 O=C(O)C(Cl)Cl LT7767 [0,0,0,0,0,0|2,0,0]=2 56 B5R0.5 O=C(O)C(Cl)I RT0646 [0,0,0,0,0,0|2,0,0]=2 57 B5R0.5 O=C(O)C(I)I RT0771 [0,0,0,0,0,0|2,0,0]=2 58 B5R0.5 O=C([O-])C(=O)O LQ0525 [0,0,0,0,0,0|2,0,1]=3 59 B5R0.5 O=C([O-])C(=O)[O-] HL1988 [0,0,0,0,0,0|2,0,2]=4 60 B5R0.5 O=C([O-])C(=O)[O-] HL1989 [0,0,0,0,0,0|2,0,2]=4 61 B5R0.5 O=C([O-])C(=O)[O-] HL3013 [0,0,0,0,0,0|2,0,2]=4 62 B5R0.5 O=C([O-])C(=O)[O-] JZ2184 [0,0,0,0,0,0|2,0,2]=4 63 B5R0.5 O=C([O-])C(=O)[O-] JZ2815 [0,0,0,0,0,0|2,0,2]=4 64 B5R0.5 O=C([O-])C(=O)[O-] JZ2832 [0,0,0,0,0,0|2,0,2]=4 65 B5R0.5 O=C([O-])C(=O)[O-] JZ2876 [0,0,0,0,0,0|2,0,2]=4 66 B5R0.5 O=C([O-])C(=O)[O-] JZ3710 [0,0,0,0,0,0|2,0,2]=4 67 B5R0.5 O=C([O-])C(=O)[O-] JZ4074 [0,0,0,0,0,0|2,0,2]=4 68 B5R0.5 O=C([O-])C(=O)[O-] LQ1067 [0,0,0,0,0,0|2,0,2]=4 69 B5R0.5 O=C([O-])C(=O)[O-] LQ1440 [0,0,0,0,0,0|2,0,2]=4 70 B5R0.5 O=C([O-])C(=O)[O-] LQ1441 [0,0,0,0,0,0|2,0,2]=4 71 B5R0.5 O=C([O-])C(=O)[O-] LQ1442 [0,0,0,0,0,0|2,0,2]=4 72 B5R0.5 O=C([O-])C(=O)[O-] LQ1443 [0,0,0,0,0,0|2,0,2]=4 73 B5R0.5 O=C([O-])C(=O)[O-] LQ1444 [0,0,0,0,0,0|2,0,2]=4 74 B5R0.5 O=C([O-])C(=O)[O-] LQ1445 [0,0,0,0,0,0|2,0,2]=4 75 B5R0.5 O=C([O-])C(=O)[O-] LQ2603 [0,0,0,0,0,0|2,0,2]=4 76 B5R0.5 O=C([O-])C(=O)[O-] LQ2980 [0,0,0,0,0,0|2,0,2]=4 77 B5R0.5 O=C([O-])C(=O)[O-] LQ3018 [0,0,0,0,0,0|2,0,2]=4 78 B5R0.5 O=C([O-])C(=O)[O-] LQ5508 [0,0,0,0,0,0|2,0,2]=4 79 B5R0.5 O=C([O-])C(=O)[O-] LT4010 [0,0,0,0,0,0|2,0,2]=4 80 B5R0.5 O=C([O-])C(=O)[O-] XJ1559 [0,0,0,0,0,0|2,0,2]=4 81 B5R0.5 O=C([O-])C(=O)[O-] XJ4019 [0,0,0,0,0,0|2,0,2]=4 82 B5R0.5 O=C([O-])C(Cl)Cl JZ1871 [0,0,0,0,0,0|2,0,1]=3 83 B5R0.5 O=[N+]([O-])C(Br)Br RT1194 [0,0,0,0,0,0|3,0,1]=4 84 B5R0.5 O=[N+]([O-])C(Cl)Br RT1187 [0,0,0,0,0,0|3,0,1]=4 85 B5R0.5 O=[N+]([O-])C(Cl)Cl RT1195 [0,0,0,0,0,0|3,0,1]=4 86 B5R0.5 [2H]C(=O)N(C)C JZ2134 [0,0,0,0,0,0|2,0,0]=2 87 B4R0.1 C#CC(=O)O LQ0858 [1,0,0,0,0,0|0,0,2]=3 88 B4R0.1 C#CC(=O)[O-] RT0385 [1,0,0,0,0,0|0,0,3]=4 89 B4R0.1 C#CC(C)O JZ2135 [1,0,0,0,0,0|2,0,1]=4 90 B4R0.1 C#CC(N)=O LQ3276 [1,0,0,0,0,0|1,0,2]=4 91 B4R0.1 C#C[C@H](C)N RT3964 [1,0,0,0,0,0|2,0,1]=4 92 B4R0.1 C(=O)N(C)C YH13617 [1,0,0,0,0,0|1,0,0]=2 93 B4R0.1 C=C(Br)CC LQ4356 [1,0,0,0,0,0|2,0,0]=3 94 B4R0.1 C=C(C)C=O RT1202 [1,0,0,0,0,0|0,0,2]=3 95 B4R0.1 C=C(C)CC LQ1059 [1,0,0,0,0,0|2,0,0]=3 96 B4R0.1 C=C(C)OC HL1466 [1,0,0,0,0,0|3,0,0]=4 97 B4R0.1 C=C=C(C)C LQ1135 [1,0,0,0,0,0|1,0,2]=4 98 B4R0.1 C=CC(=O)O LL0145 [1,0,0,0,0,0|0,0,2]=3 99 B4R0.1 C=CC(=O)O LQ4543 [1,0,0,0,0,0|0,0,2]=3 100 B4R0.1 C=CC(C)Cl LQ1061 [1,0,0,0,0,0|2,0,0]=3 101 B4R0.1 CC(=O)CBr LQ1137 [1,0,0,0,0,0|2,0,0]=3 102 B4R0.1 CC(=O)CN LX3064 [1,0,0,0,0,0|2,0,0]=3 103 B4R0.1 CC(=O)NBr XJ0071 [1,0,0,0,0,0|3,0,0]=4 104 B4R0.1 CC(=O)NN LQ1629 [1,0,0,0,0,0|3,0,0]=4 105 B4R0.1 CC(Br)CBr LL0123 [1,0,0,0,0,0|2,0,1]=4 106 B4R0.1 CC(Br)CCl XJ2375 [1,0,0,0,0,0|2,0,1]=4 107 B4R0.1 CC(C)CI HL1913 [1,0,0,0,0,0|1,0,1]=3 108 B4R0.1 CC(C)CS HL1915 [1,0,0,0,0,0|0,1,1]=3 109 B4R0.1 CC(C)NN LQ3967 [1,0,0,0,0,0|2,0,0]=3 110 B4R0.1 CC(C)NO LT5054 [1,0,0,0,0,0|1,0,0]=2 111 B4R0.1 CC(N)C#N LT6014 [1,0,0,0,0,0|2,0,1]=4 112 B4R0.1 CC(N)CN YH43801 [1,0,0,0,0,0|2,0,1]=4 113 B4R0.1 CC(N)CO JZ1400 [1,0,0,0,0,0|1,0,1]=3 114 B4R0.1 CC(O)CF YH01374 [1,0,0,0,0,0|2,0,1]=4 115 B4R0.1 CCB(O)O XJ2684 [1,0,0,0,0,0|1,0,1]=3 116 B4R0.1 CCC(=O)Cl YH19012 [1,0,0,0,0,0|1,0,0]=2 117 B4R0.1 CCC(=O)[O-] HL1636 [1,0,0,0,0,0|0,0,1]=2 118 B4R0.1 CCC(=O)[O-] LQ1030 [1,0,0,0,0,0|0,0,1]=2 119 B4R0.1 CCC(C)I LT2185 [1,0,0,0,0,0|2,0,1]=4 120 B4R0.1 CC[C@@H](C)N JZ3698 [1,0,0,0,0,0|2,0,1]=4 121 B4R0.1 CN(C)N=O RT4837 [1,0,0,0,0,0|2,0,0]=3 122 B4R0.1 CNC(=S)[S-] LL0589 [1,0,0,0,0,0|1,2,0]=4 123 B4R0.1 CNC(=S)[S-] RT0569 [1,0,0,0,0,0|1,2,0]=4 124 B4R0.1 CNC(N)=S LQ1142 [1,0,0,0,0,0|2,1,0]=4 125 B4R0.1 COC(=N)N JZ2721 [1,0,0,0,0,0|3,0,0]=4 126 B4R0.1 COC(=O)Cl XJ0076 [1,0,0,0,0,0|2,0,0]=3 127 B4R0.1 COC(C)=N YH35544 [1,0,0,0,0,0|3,0,0]=4 128 B4R0.1 COC(C)C RT17590 [1,0,0,0,0,0|2,0,0]=3 129 B4R0.1 COC(N)=O LQ1144 [1,0,0,0,0,0|2,0,0]=3 130 B4R0.1 COC(N)=[NH2+] LT5794 [1,0,0,0,0,0|3,0,0]=4 131 B4R0.1 CSC(=N)N HL3579 [1,0,0,0,0,0|3,0,0]=4 132 B4R0.1 CSC(C)C LT4098 [1,0,0,0,0,0|2,0,0]=3 133 B4R0.1 CS[S+](C)C HL3015 [1,0,0,0,0,0|3,0,0]=4 134 B4R0.1 C[C@@H](N)CN YH65431 [1,0,0,0,0,0|2,0,1]=4 135 B4R0.1 C[C@@H](O)CN LT7643 [1,0,0,0,0,0|2,0,1]=4 136 B4R0.1 C[C@H](Cl)CO JZ5320 [1,0,0,0,0,0|1,0,1]=3 137 B4R0.1 C[C@H](Cl)CO XJ5311 [1,0,0,0,0,0|1,0,1]=3 138 B4R0.1 C[C@H](N)CO HL2372 [1,0,0,0,0,0|1,0,1]=3 139 B4R0.1 C[C@H](N)CO LT7580 [1,0,0,0,0,0|1,0,1]=3 140 B4R0.1 C[C@H](O)CCl JZ5302 [1,0,0,0,0,0|2,0,1]=4 141 B4R0.1 C\C=C(\C)Br JZ3724 [1,0,0,0,0,0|2,0,1]=4 142 B4R0.1 N=C(O)CO LQ1140 [1,0,0,0,0,0|2,0,0]=3 143 B4R0.1 NC(=O)CCl RT4709 [1,0,0,0,0,0|2,0,0]=3 144 B4R0.1 NC(=O)NO RT4756 [1,0,0,0,0,0|3,0,0]=4 145 B4R0.1 NCC(=O)O JZ0518 [1,0,0,0,0,0|1,0,0]=2 146 B4R0.1 NCC(=O)O LQ3009 [1,0,0,0,0,0|1,0,0]=2 147 B4R0.1 NCC(=O)[O-] JZ1232 [1,0,0,0,0,0|1,0,1]=3 148 B4R0.1 NCC(=O)[O-] JZ1274 [1,0,0,0,0,0|1,0,1]=3 149 B4R0.1 NCC(=O)[O-] JZ1346 [1,0,0,0,0,0|1,0,1]=3 150 B4R0.1 NCC(=O)[O-] JZ1545 [1,0,0,0,0,0|1,0,1]=3 151 B4R0.1 NCC(=O)[O-] JZ1650 [1,0,0,0,0,0|1,0,1]=3 152 B4R0.1 NCC(N)=O HL0991 [1,0,0,0,0,0|2,0,0]=3 153 B4R0.1 NCC(N)=O LQ1139 [1,0,0,0,0,0|2,0,0]=3 154 B4R0.1 NNC(N)=O RT4773 [1,0,0,0,0,0|3,0,0]=4 155 B4R0.1 O=C(O)CBr LL0143 [1,0,0,0,0,0|1,0,0]=2 156 B4R0.1 O=C(O)CF LT5771 [1,0,0,0,0,0|1,0,0]=2 157 B4R0.1 O=C([O-])CCl LQ2589 [1,0,0,0,0,0|1,0,1]=3 158 B4R0.1 O=C([O-])CO LQ2283 [1,0,0,0,0,0|1,0,1]=3 159 B4R0.1 O=C([O-])CO XJ5448 [1,0,0,0,0,0|1,0,1]=3 160 B4R0.1 O=C([O-])CS HL2967 [1,0,0,0,0,0|1,0,1]=3 161 B4R0.1 O=C([O-])CS LQ1436 [1,0,0,0,0,0|1,0,1]=3 162 B4R0.1 O=C([O-])CS XJ0675 [1,0,0,0,0,0|1,0,1]=3 163 B4R0.1 O=C([O-])CS XJ6033 [1,0,0,0,0,0|1,0,1]=3 164 B4R0.1 O=CC(=O)O LL0641 [1,0,0,0,0,0|1,0,1]=3 165 B4R0.1 O=CC(=O)O LQ1072 [1,0,0,0,0,0|1,0,1]=3 166 B4R0.1 O=CC(Cl)Br RT17654 [1,0,0,0,0,0|2,0,0]=3 167 B4R0.1 O=CC(Cl)Cl RT1083 [1,0,0,0,0,0|2,0,0]=3 168 B4R0.1 O=[N+]([O-])CBr LQ1065 [1,0,0,0,0,0|2,0,1]=4 169 B4R0.1 O=[N+]([O-])CCl RT1188 [1,0,0,0,0,0|2,0,1]=4 170 B4R0.1 [13CH2]=[13CH][13C](N)=O RT0492 [1,0,0,0,0,0|1,0,2]=4 171 B4R0.1 [2H]OC(C)=O XJ1316 [1,0,0,0,0,0|3,0,0]=4 172 B4R0.1 [C@@H](C)(O)CO LQ2624 [1,0,0,0,0,0|1,0,1]=3 173 B6R0.3 C#CC(O)C(C)C LL0994 [0,1,0,0,0,0|1,0,1]=3 174 B6R0.3 C=C(C)C(=O)OC XJ0124 [0,1,0,0,0,0|0,0,2]=3 175 B6R0.3 C=C(CBr)C(=O)O RT1276 [0,1,0,0,0,0|0,0,2]=3 176 B6R0.3 C=C(F)C(=O)OC LQ2116 [0,1,0,0,0,0|1,0,2]=4 177 B6R0.3 C=CN(C)C(C)=O JZ2249 [0,1,0,0,0,0|2,0,1]=4 178 B6R0.3 C=C[C@@H](N)C(=O)O YH05396 [0,1,0,0,0,0|1,0,1]=3 179 B6R0.3 C=C[C@H](N)C(=O)O YH15079 [0,1,0,0,0,0|1,0,1]=3 180 B6R0.3 CC(=O)C(=O)CBr YH65550 [0,1,0,0,0,0|2,0,1]=4 181 B6R0.3 CC(=O)C(C)CO HL2533 [0,1,0,0,0,0|1,0,0]=2 182 B6R0.3 CC(=O)\C(C)=C\[O-] RT1132 [0,1,0,0,0,0|1,0,2]=4 183 B6R0.3 CC(=O)\C(C)=N\O LL0011 [0,1,0,0,0,0|2,0,1]=4 184 B6R0.3 CC(C)C(=O)NN XJ2497 [0,1,0,0,0,0|1,0,0]=2 185 B6R0.3 CC(C)[C@@H](C)CO RT0504 [0,1,0,0,0,0|1,0,1]=3 186 B6R0.3 CC(C)[C@H](C)CBr RT1116 [0,1,0,0,0,0|2,0,1]=4 187 B6R0.3 CC(C)[C@H](C)CO RT1115 [0,1,0,0,0,0|1,0,1]=3 188 B6R0.3 CC(C)[C@H](N)CO LT7570 [0,1,0,0,0,0|1,0,1]=3 189 B6R0.3 CC(CBr)C(=O)O RT17689 [0,1,0,0,0,0|0,0,0]=1 190 B6R0.3 CC(CN)C(=O)O JZ1399 [0,1,0,0,0,0|0,0,0]=1 191 B6R0.3 CC(CN)C(=O)O RT5016 [0,1,0,0,0,0|0,0,0]=1 192 B6R0.3 CC(CN)C(=O)O YH46231 [0,1,0,0,0,0|0,0,0]=1 193 B6R0.3 CC(CO)C(=O)O RT16856 [0,1,0,0,0,0|0,0,0]=1 194 B6R0.3 CCC(=O)N(C)C XJ1308 [0,1,0,0,0,0|2,0,0]=3 195 B6R0.3 CCC(=O)N(C)C XJ1318 [0,1,0,0,0,0|2,0,0]=3 196 B6R0.3 CCC(C)C(=O)Cl LT2056 [0,1,0,0,0,0|1,0,0]=2 197 B6R0.3 CCC(C)C(=O)[O-] LL2514 [0,1,0,0,0,0|0,0,1]=2 198 B6R0.3 CCC(C)C(C)C LL0990 [0,1,0,0,0,0|2,0,1]=4 199 B6R0.3 CCC(Cl)C(=O)O HL2688 [0,1,0,0,0,0|1,0,0]=2 200 B6R0.3 CCC(Cl)C(N)=O XJ3322 [0,1,0,0,0,0|2,0,0]=3 201 B6R0.3 CCC(N)C(=O)O JZ1396 [0,1,0,0,0,0|1,0,0]=2 202 B6R0.3 CCC(N)C(=O)O JZ1397 [0,1,0,0,0,0|1,0,0]=2 203 B6R0.3 CCC(O)C(=O)[O-] JZ5280 [0,1,0,0,0,0|1,0,1]=3 204 B6R0.3 CCC(O)C(C)C LL0993 [0,1,0,0,0,0|1,0,1]=3 205 B6R0.3 CCC(S)C(C)=O LL1144 [0,1,0,0,0,0|2,0,0]=3 206 B6R0.3 CCN(C)C(=O)Cl RT17546 [0,1,0,0,0,0|2,0,0]=3 207 B6R0.3 CC[C@@H](Br)C(=O)O RT0003 [0,1,0,0,0,0|1,0,0]=2 208 B6R0.3 CC[C@@H](C)C(=O)O RT0213 [0,1,0,0,0,0|0,0,0]=1 209 B6R0.3 CC[C@@H](N)C(=O)O JZ1364 [0,1,0,0,0,0|1,0,0]=2 210 B6R0.3 CC[C@H](N)C(N)=O LQ3256 [0,1,0,0,0,0|2,0,0]=3 211 B6R0.3 CC[C@H](N)C(N)=O LX2937 [0,1,0,0,0,0|2,0,0]=3 212 B6R0.3 CN(C)C(=O)CCl XJ2231 [0,1,0,0,0,0|2,0,0]=3 213 B6R0.3 CN(CO)[N+](=O)[O-] RT0508 [0,1,0,0,0,0|2,0,1]=4 214 B6R0.3 CN(N=O)C(N)=O HL0366 [0,1,0,0,0,0|3,0,0]=4 215 B6R0.3 CNC(=O)N(C)C LQ1298 [0,1,0,0,0,0|2,0,0]=3 216 B6R0.3 COC(=O)C(C)=O LT7441 [0,1,0,0,0,0|1,0,1]=3 217 B6R0.3 COC(=O)C(C)C HL1985 [0,1,0,0,0,0|0,0,0]=1 218 B6R0.3 COC(=O)C(C)S RT19716 [0,1,0,0,0,0|1,0,0]=2 219 B6R0.3 COC(=O)C(Cl)Cl LQ0448 [0,1,0,0,0,0|2,0,0]=3 220 B6R0.3 COC(=O)[C@@H](C)N JZ1659 [0,1,0,0,0,0|1,0,0]=2 221 B6R0.3 COC(=O)[C@@H](C)O RT0506 [0,1,0,0,0,0|1,0,0]=2 222 B6R0.3 CON(C)C(C)=O LL1390 [0,1,0,0,0,0|2,0,0]=3 223 B6R0.3 C[C@@H](O)[C@H](N)CO JZ2276 [0,1,0,0,0,0|2,0,1]=4 224 B6R0.3 C\C=C(/C)C(=O)Cl RT17529 [0,1,0,0,0,0|1,0,1]=3 225 B6R0.3 C\C=C(/C)C(=O)O RT0199 [0,1,0,0,0,0|0,0,1]=2 226 B6R0.3 C\C=C(/C)C(C)=O LL0992 [0,1,0,0,0,0|1,0,1]=3 227 B6R0.3 C\C=C(\C)C(=O)O LX1016 [0,1,0,0,0,0|0,0,1]=2 228 B6R0.3 NC(=O)C(Br)CBr XJ4149 [0,1,0,0,0,0|2,0,0]=3 229 B6R0.3 NC(CCl)C(=O)O RT4761 [0,1,0,0,0,0|1,0,0]=2 230 B6R0.3 NC(CO)C(=O)O JZ1426 [0,1,0,0,0,0|1,0,0]=2 231 B6R0.3 NCC(N)C(=O)O HL1942 [0,1,0,0,0,0|1,0,0]=2 232 B6R0.3 NC[C@H](O)C(=O)O LX3228 [0,1,0,0,0,0|1,0,0]=2 233 B6R0.3 N[C@@H](CO)C(=O)O JZ0405 [0,1,0,0,0,0|1,0,0]=2 234 B6R0.3 N[C@@H](CS)C(=O)O JZ0515 [0,1,0,0,0,0|1,0,0]=2 235 B6R0.3 N[C@@H](CS)C(=O)O JZ0516 [0,1,0,0,0,0|1,0,0]=2 236 B6R0.3 N[C@@H](CS)C(=O)O JZ1611 [0,1,0,0,0,0|1,0,0]=2 237 B6R0.3 N[C@H](CO)C(=O)O JZ1445 [0,1,0,0,0,0|1,0,0]=2 238 B6R0.3 N[C@H](CS)C(=O)O JZ1381 [0,1,0,0,0,0|1,0,0]=2 239 B6R0.3 N[C@H](CS)C(=O)O JZ1382 [0,1,0,0,0,0|1,0,0]=2 240 B6R0.3 N[C@H](CS)C(=O)O JZ1384 [0,1,0,0,0,0|1,0,0]=2 241 B6R0.3 O=C(CCl)C(Cl)Cl HL0548 [0,1,0,0,0,0|3,0,0]=4 242 B6R0.3 O=C(Cl)C(Br)CBr LQ4095 [0,1,0,0,0,0|2,0,0]=3 243 B6R0.3 O=C(O)C(=O)CBr LT6742 [0,1,0,0,0,0|1,0,1]=3 244 B6R0.3 O=C(O)C(O)CCl RT1118 [0,1,0,0,0,0|1,0,0]=2 245 B6R0.3 O=C(O)C(O)CS RT17775 [0,1,0,0,0,0|1,0,0]=2 246 B6R0.3 O=C([O-])C(O)CO LL1137 [0,1,0,0,0,0|1,0,1]=3 247 B6R0.3 O=C([O-])C(O)CO LT7565 [0,1,0,0,0,0|1,0,1]=3 248 B6R0.3 O=CC(F)C(=O)O RT1091 [0,1,0,0,0,0|1,0,1]=3 249 B6R0.3 [C@@H](C)(N)C(=O)OC JZ1603 [0,1,0,0,0,0|1,0,0]=2 250 B6R0.3 [C@H](N)(CC)C(=O)O LX2077 [0,1,0,0,0,0|1,0,0]=2 251 B6R0.7 CC(=O)C(Cl)(Cl)Cl HL0536 [0,1,0,0,0,0|3,0,0]=4 252 B6R0.7 CC(C)(Br)C(=O)Br XJ4581 [0,1,0,0,0,0|1,0,0]=2 253 B6R0.7 CC(C)(Br)C(=O)O HL2102 [0,1,0,0,0,0|0,0,0]=1 254 B6R0.7 CC(C)(Br)C(N)=O YH16835 [0,1,0,0,0,0|1,0,0]=2 255 B6R0.7 CC(C)(C)C(=N)N XJ4393 [0,1,0,0,0,0|2,0,0]=3 256 B6R0.7 CC(C)(C)C(=O)Cl JZ0680 [0,1,0,0,0,0|1,0,0]=2 257 B6R0.7 CC(C)(C)C(=O)O JZ0676 [0,1,0,0,0,0|0,0,0]=1 258 B6R0.7 CC(C)(C)C(N)=S LQ1285 [0,1,0,0,0,0|1,1,0]=3 259 B6R0.7 CC(C)(C)S(=O)Cl LQ4733 [0,1,0,0,0,0|2,0,0]=3 260 B6R0.7 CC(C)(C)[N+](=O)[O-] LQ1103 [0,1,0,0,0,0|1,0,1]=3 261 B6R0.7 CC(C)(C)[N+](=O)[O-] XJ0928 [0,1,0,0,0,0|1,0,1]=3 262 B6R0.7 CC(C)(C)[S@@](N)=O HL3531 [0,1,0,0,0,0|2,0,0]=3 263 B6R0.7 CC(C)(C)[S@@](N)=O LT1104 [0,1,0,0,0,0|2,0,0]=3 264 B6R0.7 CC(C)(C)[S@@](N)=O LT1105 [0,1,0,0,0,0|2,0,0]=3 265 B6R0.7 CC(C)(Cl)[N+](=O)[O-] LQ1104 [0,1,0,0,0,0|1,0,1]=3 266 B6R0.7 CC(C)(N)C(=O)O JZ1007 [0,1,0,0,0,0|0,0,0]=1 267 B6R0.7 CC(C)(O)C(=O)O LQ1101 [0,1,0,0,0,0|0,0,0]=1 268 B6R0.7 CC(C)(O)C(N)=O LQ3549 [0,1,0,0,0,0|1,0,0]=2 269 B6R0.7 CC(C)(S)C(=O)O LQ2741 [0,1,0,0,0,0|0,0,0]=1 270 B6R0.7 CC(C)C(C)(C)C LQ0838 [0,1,0,0,0,0|2,0,1]=4 271 B6R0.7 CC(C)S(=O)(=O)Cl JZ3445 [0,1,0,0,0,0|1,0,1]=3 272 B6R0.7 CC(C)S(=O)(=O)[O-] LT6614 [0,1,0,0,0,0|1,0,1]=3 273 B6R0.7 CC(Cl)(Cl)C(=O)O LQ0132 [0,1,0,0,0,0|1,0,0]=2 274 B6R0.7 CC(Cl)(Cl)C(=O)[O-] HL1538 [0,1,0,0,0,0|1,0,1]=3 275 B6R0.7 CC(N)C(C)(C)C LQ2546 [0,1,0,0,0,0|2,0,1]=4 276 B6R0.7 CC(O)C(C)(C)C LQ0839 [0,1,0,0,0,0|1,0,1]=3 277 B6R0.7 CN(C)P(=O)(Cl)Cl HL0344 [0,1,0,0,0,0|3,0,0]=4 278 B6R0.7 CN(C)S(=O)(=O)Cl XJ3857 [0,1,0,0,0,0|2,0,1]=4 279 B6R0.7 CN(C)S(N)(=O)=O RT0021 [0,1,0,0,0,0|2,0,1]=4 280 B6R0.7 O=C(O)C(F)(F)F YH17566 [0,1,0,0,0,0|2,0,0]=3 281 B6R0.7 O=C([O-])C(Cl)(Cl)Cl XJ1225 [0,1,0,0,0,0|2,0,1]=4 282 B6R0.7 O=C([O-])C(F)(F)F JZ5593 [0,1,0,0,0,0|2,0,1]=4 283 B6R0.7 O=C([O-])C(F)(F)F XJ2481 [0,1,0,0,0,0|2,0,1]=4 284 B6R1.4 O=C1CCC1Cl RT13553 [0,0,0,1,0,0|2,0,0]=3 285 B6R1.11 CC(=O)C1CC1 LT4698 [0,0,0,1,0,0|1,0,0]=2 286 B6R1.11 CC(=O)C1CO1 YH01735 [0,0,0,1,0,0|2,0,0]=3 287 B6R1.11 CC(=O)N1CC1 RT15034 [0,0,0,1,0,0|2,0,0]=3 288 B6R1.11 C[C@H](N)C1CC1 LL2540 [0,0,0,1,0,0|2,0,1]=4 289 B6R1.11 N=C(N)C1CC1 XJ5811 [0,0,0,1,0,0|2,0,0]=3 290 B6R1.11 NC(=O)C1CC1 YH10544 [0,0,0,1,0,0|1,0,0]=2 291 B6R1.11 NC(=O)C1CO1 RT17350 [0,0,0,1,0,0|2,0,0]=3 292 B6R1.11 O=C(O)C1CO1 LX3011 [0,0,0,1,0,0|1,0,0]=2 293 B6R1.11 OB(O)C1CC1 YH00422 [0,0,0,1,0,0|1,0,1]=3 294 B6R0.2 CC(=O)CC(=O)[O-] LQ2436 [0,0,0,0,0,1|1,0,2]=4 295 B6R0.2 CC(=O)CC(C)=O LQ3994 [0,0,0,0,0,1|2,0,1]=4 296 B6R0.2 CC(=O)CC(C)=O XJ0505 [0,0,0,0,0,1|2,0,1]=4 297 B6R0.2 CC(=O)CC(C)C LQ0378 [0,0,0,0,0,1|1,0,0]=2 298 B6R0.2 CC(=O)NC(C)=O XJ1199 [0,0,0,0,0,1|2,0,1]=4 299 B6R0.2 CC(=O)NC(N)=O HL0091 [0,0,0,0,0,1|2,0,1]=4 300 B6R0.2 CC(=O)OC(C)Br LQ5001 [0,0,0,0,0,1|2,0,0]=3 301 B6R0.2 CC(=O)OC(C)C LQ0385 [0,0,0,0,0,1|1,0,0]=2 302 B6R0.2 CC(=O)\C=C(/C)N XJ1576 [0,0,0,0,0,1|2,0,1]=4 303 B6R0.2 CC(=O)\C=C(/C)[O-] LL2811 [0,0,0,0,0,1|2,0,1]=4 304 B6R0.2 CC(=O)\C=C(\C)[O-] JZ5312 [0,0,0,0,0,1|2,0,1]=4 305 B6R0.2 CC(=O)\C=C(\C)[O-] LL1065 [0,0,0,0,0,1|2,0,1]=4 306 B6R0.2 CC(=O)\C=C(\C)[O-] LQ3492 [0,0,0,0,0,1|2,0,1]=4 307 B6R0.2 CC(=O)\C=C(\C)[O-] XJ4055 [0,0,0,0,0,1|2,0,1]=4 308 B6R0.2 CC(=O)\C=C(\C)[O-] XJ4174 [0,0,0,0,0,1|2,0,1]=4 309 B6R0.2 CC(Br)CC(=O)O JZ2085 [0,0,0,0,0,1|1,0,0]=2 310 B6R0.2 CC(C)=CC(=O)O XJ0940 [0,0,0,0,0,1|0,0,1]=2 311 B6R0.2 CC(C)CB(O)O XJ6479 [0,0,0,0,0,1|1,0,1]=3 312 B6R0.2 CC(C)CC(=O)O XJ0871 [0,0,0,0,0,1|0,0,0]=1 313 B6R0.2 CC(C)CC(C)C LQ0376 [0,0,0,0,0,1|2,0,1]=4 314 B6R0.2 CC(C)CC(C)N XJ6268 [0,0,0,0,0,1|2,0,1]=4 315 B6R0.2 CC(C)CC(N)=O XJ0939 [0,0,0,0,0,1|1,0,0]=2 316 B6R0.2 CC(C)C[C@H](C)O JZ4964 [0,0,0,0,0,1|1,0,1]=3 317 B6R0.2 CC(C)NC(C)C YH12518 [0,0,0,0,0,1|2,0,1]=4 318 B6R0.2 CC(C)NC(N)=S JZ4711 [0,0,0,0,0,1|1,1,0]=3 319 B6R0.2 CC(C)OC(=O)Cl LQ0387 [0,0,0,0,0,1|1,0,0]=2 320 B6R0.2 CC(C)OC(=S)[S-] XJ0566 [0,0,0,0,0,1|0,2,0]=3 321 B6R0.2 CC(C)O[N+](=O)[O-] JZ4698 [0,0,0,0,0,1|1,0,1]=3 322 B6R0.2 CC(C)SC(=N)N XJ5791 [0,0,0,0,0,1|2,0,0]=3 323 B6R0.2 CC(N)CC(=O)O JZ1398 [0,0,0,0,0,1|1,0,0]=2 324 B6R0.2 CC(O)CC(=O)O LL0657 [0,0,0,0,0,1|1,0,0]=2 325 B6R0.2 CC(O)CC(=O)[O-] LQ0611 [0,0,0,0,0,1|1,0,1]=3 326 B6R0.2 CC(O)CC(=O)[O-] YH53256 [0,0,0,0,0,1|1,0,1]=3 327 B6R0.2 CC(O)CC(C)O XJ1198 [0,0,0,0,0,1|2,0,1]=4 328 B6R0.2 CN(C)CC(=O)Cl CJ3040 [0,0,0,0,0,1|2,0,0]=3 329 B6R0.2 C[C@@H](N)CC(=O)O HL2631 [0,0,0,0,0,1|1,0,0]=2 330 B6R0.2 C[C@H](N)CC(=O)O HL2630 [0,0,0,0,0,1|1,0,0]=2 331 B6R0.2 C[C@H](N)CC(=O)O LQ5428 [0,0,0,0,0,1|1,0,0]=2 332 B6R0.2 C[C@H](N)CC(=O)O YH57972 [0,0,0,0,0,1|1,0,0]=2 333 B6R0.2 C[C@H](N)CC(=O)O YH66623 [0,0,0,0,0,1|1,0,0]=2 334 B6R0.2 C[C@H](O)CN(C)C YH05901 [0,0,0,0,0,1|2,0,1]=4 335 B6R0.2 C[S+](C)CC(=O)[O-] LQ2769 [0,0,0,0,0,1|1,0,1]=3 336 B6R0.2 O=C(O)C[N+](=O)[O-] YH10730 [0,0,0,0,0,1|3,0,0]=4 337 B3R0.1 C#CC=O YH10644 [2,0,0,0,0,0|0,0,2]=4 338 B3R0.1 C=CC=O RT0993 [2,0,0,0,0,0|0,0,2]=4 339 B3R0.1 C=CCBr RT17399 [2,0,0,0,0,0|2,0,0]=4 340 B3R0.1 C=CCC HL1334 [2,0,0,0,0,0|1,0,0]=3 341 B3R0.1 C=CCI LQ1006 [2,0,0,0,0,0|2,0,0]=4 342 B3R0.1 C=CCN XJ6235 [2,0,0,0,0,0|2,0,0]=4 343 B3R0.1 C=CCO LT3384 [2,0,0,0,0,0|2,0,0]=4 344 B3R0.1 C=CCS LT3385 [2,0,0,0,0,0|2,0,0]=4 345 B3R0.1 CCC=S LT2311 [2,0,0,0,0,0|0,1,0]=3 346 B3R0.1 CCCCl XJ0925 [2,0,0,0,0,0|1,0,1]=4 347 B3R0.1 CCON LT7287 [2,0,0,0,0,0|2,0,0]=4 348 B3R0.1 CCSC XJ1178 [2,0,0,0,0,0|2,0,0]=4 349 B3R0.1 CN=C=O XJ1176 [2,0,0,0,0,0|1,0,1]=4 350 B3R0.1 C\C=N\O LT3638 [2,0,0,0,0,0|1,0,1]=4 351 B3R0.1 NCCO XJ0576 [2,0,0,0,0,0|1,0,1]=4 352 B3R0.1 NNC=O XJ1177 [2,0,0,0,0,0|2,0,0]=4 353 B3R0.1 OCCBr XJ0924 [2,0,0,0,0,0|1,0,1]=4 354 B3R0.1 OCCO LT7654 [2,0,0,0,0,0|1,0,1]=4 355 B3R0.1 [2H]OCC RT1050 [2,0,0,0,0,0|2,0,0]=4 356 B3R0.1 [Li]CCC LQ1980 [2,0,0,0,0,0|1,0,1]=4 357 B3R0.2 C=C(C)C HL1444 [2,0,0,0,0,0|0,0,1]=3 358 B3R0.2 C=C(C)Cl LQ1041 [2,0,0,0,0,0|1,0,1]=4 359 B3R0.2 C=[N+](C)C LQ4806 [2,0,0,0,0,0|1,0,0]=3 360 B3R0.2 CB(C)Br LQ2820 [2,0,0,0,0,0|2,0,0]=4 361 B3R0.2 CC(=N)N RT17426 [2,0,0,0,0,0|2,0,0]=4 362 B3R0.2 CC(=O)F LQ1042 [2,0,0,0,0,0|1,0,0]=3 363 B3R0.2 CC(=O)O JZ3704 [2,0,0,0,0,0|0,0,0]=2 364 B3R0.2 CC(=O)O XJ0034 [2,0,0,0,0,0|0,0,0]=2 365 B3R0.2 CC(=O)[O-] HL0535 [2,0,0,0,0,0|0,0,1]=3 366 B3R0.2 CC(=O)[O-] HL1089 [2,0,0,0,0,0|0,0,1]=3 367 B3R0.2 CC(=O)[O-] HL1536 [2,0,0,0,0,0|0,0,1]=3 368 B3R0.2 CC(=O)[O-] HL1556 [2,0,0,0,0,0|0,0,1]=3 369 B3R0.2 CC(=O)[O-] HL1980 [2,0,0,0,0,0|0,0,1]=3 370 B3R0.2 CC(=O)[O-] JZ2733 [2,0,0,0,0,0|0,0,1]=3 371 B3R0.2 CC(=O)[O-] JZ3035 [2,0,0,0,0,0|0,0,1]=3 372 B3R0.2 CC(=O)[O-] JZ4063 [2,0,0,0,0,0|0,0,1]=3 373 B3R0.2 CC(=O)[O-] JZ4064 [2,0,0,0,0,0|0,0,1]=3 374 B3R0.2 CC(=O)[O-] JZ5083 [2,0,0,0,0,0|0,0,1]=3 375 B3R0.2 CC(=O)[O-] JZ5622 [2,0,0,0,0,0|0,0,1]=3 376 B3R0.2 CC(=O)[O-] LL2757 [2,0,0,0,0,0|0,0,1]=3 377 B3R0.2 CC(=O)[O-] LQ1063 [2,0,0,0,0,0|0,0,1]=3 378 B3R0.2 CC(=O)[O-] LQ1064 [2,0,0,0,0,0|0,0,1]=3 379 B3R0.2 CC(=O)[O-] LQ1143 [2,0,0,0,0,0|0,0,1]=3 380 B3R0.2 CC(=O)[O-] LQ1294 [2,0,0,0,0,0|0,0,1]=3 381 B3R0.2 CC(=O)[O-] LQ1601 [2,0,0,0,0,0|0,0,1]=3 382 B3R0.2 CC(=O)[O-] LQ2985 [2,0,0,0,0,0|0,0,1]=3 383 B3R0.2 CC(=O)[O-] LQ3945 [2,0,0,0,0,0|0,0,1]=3 384 B3R0.2 CC(=O)[O-] LQ4020 [2,0,0,0,0,0|0,0,1]=3 385 B3R0.2 CC(=O)[O-] LQ5168 [2,0,0,0,0,0|0,0,1]=3 386 B3R0.2 CC(=O)[O-] LT7507 [2,0,0,0,0,0|0,0,1]=3 387 B3R0.2 CC(=O)[O-] LT7843 [2,0,0,0,0,0|0,0,1]=3 388 B3R0.2 CC(=O)[O-] XJ0536 [2,0,0,0,0,0|0,0,1]=3 389 B3R0.2 CC(=O)[O-] XJ0713 [2,0,0,0,0,0|0,0,1]=3 390 B3R0.2 CC(=O)[O-] XJ0970 [2,0,0,0,0,0|0,0,1]=3 391 B3R0.2 CC(=O)[O-] XJ2980 [2,0,0,0,0,0|0,0,1]=3 392 B3R0.2 CC(=O)[O-] YH65813 [2,0,0,0,0,0|0,0,1]=3 393 B3R0.2 CC(C)I LQ0090 [2,0,0,0,0,0|1,0,0]=3 394 B3R0.2 CC(C)S LQ0091 [2,0,0,0,0,0|0,1,0]=3 395 B3R0.2 CC(C)[O-] JZ4937 [2,0,0,0,0,0|0,0,1]=3 396 B3R0.2 CC(C)[O-] JZ5329 [2,0,0,0,0,0|0,0,1]=3 397 B3R0.2 CC(C)[O-] JZ5330 [2,0,0,0,0,0|0,0,1]=3 398 B3R0.2 CC(C)[O-] JZ5591 [2,0,0,0,0,0|0,0,1]=3 399 B3R0.2 CC(C)[O-] LL1978 [2,0,0,0,0,0|0,0,1]=3 400 B3R0.2 CC(C)[O-] LQ3154 [2,0,0,0,0,0|0,0,1]=3 401 B3R0.2 CC(C)[O-] LQ3155 [2,0,0,0,0,0|0,0,1]=3 402 B3R0.2 CC(C)[O-] LQ3188 [2,0,0,0,0,0|0,0,1]=3 403 B3R0.2 CC(C)[O-] LQ4092 [2,0,0,0,0,0|0,0,1]=3 404 B3R0.2 CC(C)[O-] XJ2702 [2,0,0,0,0,0|0,0,1]=3 405 B3R0.2 CC(C)[O-] XJ6011 [2,0,0,0,0,0|0,0,1]=3 406 B3R0.2 CC(Cl)Br LQ1089 [2,0,0,0,0,0|2,0,0]=4 407 B3R0.2 CC(Cl)Cl HL0746 [2,0,0,0,0,0|2,0,0]=4 408 B3R0.2 CC(Cl)Cl RT17620 [2,0,0,0,0,0|2,0,0]=4 409 B3R0.2 CC(F)F LQ0094 [2,0,0,0,0,0|2,0,0]=4 410 B3R0.2 CN(C)C JZ2219 [2,0,0,0,0,0|1,0,1]=4 411 B3R0.2 CP(C)C LL1775 [2,0,0,0,0,0|1,0,1]=4 412 B3R0.2 CS(C)=O XJ0069 [2,0,0,0,0,0|1,0,0]=3 413 B3R0.2 C[As](C)I RT5919 [2,0,0,0,0,0|2,0,0]=4 414 B3R0.2 C[S+](C)C HL2475 [2,0,0,0,0,0|1,0,1]=4 415 B3R0.2 C[S+](C)C JZ1912 [2,0,0,0,0,0|1,0,1]=4 416 B3R0.2 C[SiH](C)C XJ1513 [2,0,0,0,0,0|0,1,1]=4 417 B3R0.2 C[Sn](C)=O HL2174 [2,0,0,0,0,0|1,0,0]=3 418 B3R0.2 N[13C](=O)N RT0355 [2,0,0,0,0,0|2,0,0]=4 419 B3R0.2 O=C([O-])[O-] JZ2955 [2,0,0,0,0,0|1,0,1]=4 420 B3R0.2 O=C([O-])[O-] JZ4994 [2,0,0,0,0,0|1,0,1]=4 421 B3R0.2 O=C([O-])[O-] LL1580 [2,0,0,0,0,0|1,0,1]=4 422 B3R0.2 O=C([O-])[O-] LQ1146 [2,0,0,0,0,0|1,0,1]=4 423 B3R0.2 O=C([O-])[O-] LQ2984 [2,0,0,0,0,0|1,0,1]=4 424 B3R0.2 O=C([O-])[O-] LQ4935 [2,0,0,0,0,0|1,0,1]=4 425 B3R0.2 O=C([O-])[O-] LQ4937 [2,0,0,0,0,0|1,0,1]=4 426 B3R0.2 O=C([O-])[O-] XJ3004 [2,0,0,0,0,0|1,0,1]=4 427 B3R0.2 O=C([O-])[O-] XJ3140 [2,0,0,0,0,0|1,0,1]=4 428 B3R0.2 O=C([O-])[O-] XJ3897 [2,0,0,0,0,0|1,0,1]=4 429 B3R0.2 O=C([O-])[O-] XJ4823 [2,0,0,0,0,0|1,0,1]=4 430 B3R0.2 O=C([O-])[O-] XJ5330 [2,0,0,0,0,0|1,0,1]=4 431 B3R0.2 O=C([O-])[O-] XJ5339 [2,0,0,0,0,0|1,0,1]=4 432 B3R0.2 O=C([O-])[O-] XJ6154 [2,0,0,0,0,0|1,0,1]=4 433 B3R0.2 O=C([O-])[O-] YH06400 [2,0,0,0,0,0|1,0,1]=4 434 B3R0.2 [13CH3][13C](N)=O RT4752 [2,0,0,0,0,0|1,0,0]=3 435 B5R0.1 C(Cl)CC(=O)O CJ2142 [1,1,0,0,0,0|0,0,0]=2 436 B5R0.1 C=C(C)OCC LT1730 [1,1,0,0,0,0|2,0,0]=4 437 B5R0.1 C=CCC(C)C LQ1324 [1,1,0,0,0,0|1,0,0]=3 438 B5R0.1 C=CCC(C)O XJ1184 [1,1,0,0,0,0|2,0,0]=4 439 B5R0.1 C=CCC(N)=O RT17513 [1,1,0,0,0,0|1,0,1]=4 440 B5R0.1 C=CCN(C)C JZ1867 [1,1,0,0,0,0|2,0,0]=4 441 B5R0.1 CC(=O)CC#N HL2246 [1,1,0,0,0,0|1,0,1]=4 442 B5R0.1 CC(=O)CC=O XJ1186 [1,1,0,0,0,0|1,0,1]=4 443 B5R0.1 CC(=O)CCS XJ5155 [1,1,0,0,0,0|1,0,0]=3 444 B5R0.1 CC(=O)\C=N\O LT6064 [1,1,0,0,0,0|1,0,1]=4 445 B5R0.1 CC(C)=CCBr YH91045 [1,1,0,0,0,0|1,0,1]=4 446 B5R0.1 CC(C)=CCN YH33589 [1,1,0,0,0,0|1,0,1]=4 447 B5R0.1 CC(C)=CCO LT3091 [1,1,0,0,0,0|0,0,1]=3 448 B5R0.1 CC(C)CC#N XJ1183 [1,1,0,0,0,0|1,0,1]=4 449 B5R0.1 CC(C)CCCl HL1371 [1,1,0,0,0,0|1,0,1]=4 450 B5R0.1 CC(C)CCI XJ0935 [1,1,0,0,0,0|1,0,1]=4 451 B5R0.1 CC(C)N=C=O LT4097 [1,1,0,0,0,0|0,0,1]=3 452 B5R0.1 CC(C)OC=O XJ1196 [1,1,0,0,0,0|0,0,0]=2 453 B5R0.1 CC(O)CC=O HL1375 [1,1,0,0,0,0|1,0,0]=3 454 B5R0.1 CCCC(=O)[O-] XJ2982 [1,1,0,0,0,0|0,0,1]=3 455 B5R0.1 CCCC(C)C HL1370 [1,1,0,0,0,0|1,0,1]=4 456 B5R0.1 CCCC(C)C HL4500 [1,1,0,0,0,0|1,0,1]=4 457 B5R0.1 CCCC(N)=O XJ0937 [1,1,0,0,0,0|1,0,0]=3 458 B5R0.1 CCCC(N)=[NH2+] LX2780 [1,1,0,0,0,0|2,0,0]=4 459 B5R0.1 CCC[C@H](C)O LQ4668 [1,1,0,0,0,0|1,0,1]=4 460 B5R0.1 CCC[N+](=O)[O-] JZ5682 [1,1,0,0,0,0|1,0,1]=4 461 B5R0.1 CCC[N+](=O)[O-] LQ0374 [1,1,0,0,0,0|1,0,1]=4 462 B5R0.1 CCNC(C)=O XJ1192 [1,1,0,0,0,0|1,0,0]=3 463 B5R0.1 CCNC(N)=O XJ1194 [1,1,0,0,0,0|1,0,0]=3 464 B5R0.1 CCNC(N)=O XJ3539 [1,1,0,0,0,0|1,0,0]=3 465 B5R0.1 CCNC(N)=S XJ1195 [1,1,0,0,0,0|1,1,0]=4 466 B5R0.1 CCOC(=O)Cl XJ0938 [1,1,0,0,0,0|1,0,0]=3 467 B5R0.1 CCOC(=O)O XJ1147 [1,1,0,0,0,0|0,0,0]=2 468 B5R0.1 CCOC(=S)[S-] XJ0564 [1,1,0,0,0,0|0,2,0]=4 469 B5R0.1 CCOC(N)=O RT0197 [1,1,0,0,0,0|1,0,0]=3 470 B5R0.1 CCO[Si](=O)O JZ3510 [1,1,0,0,0,0|0,1,0]=3 471 B5R0.1 CCSC(=N)N RT19776 [1,1,0,0,0,0|2,0,0]=4 472 B5R0.1 CCSC(C)=O HL4138 [1,1,0,0,0,0|1,0,0]=3 473 B5R0.1 CCSC(C)=O XJ1197 [1,1,0,0,0,0|1,0,0]=3 474 B5R0.1 CC[NH2+]C(=N)N LQ2498 [1,1,0,0,0,0|2,0,0]=4 475 B5R0.1 CN(C)CCO HL1383 [1,1,0,0,0,0|1,0,1]=4 476 B5R0.1 CNCC(=O)O JZ4055 [1,1,0,0,0,0|0,0,0]=2 477 B5R0.1 CNCC(=O)O RT0428 [1,1,0,0,0,0|0,0,0]=2 478 B5R0.1 CNCC(=O)[O-] JZ1762 [1,1,0,0,0,0|0,0,1]=3 479 B5R0.1 COCC(C)=O LT7464 [1,1,0,0,0,0|1,0,0]=3 480 B5R0.1 COCC(C)N XJ5266 [1,1,0,0,0,0|1,0,1]=4 481 B5R0.1 COC[C@H](C)N XJ6713 [1,1,0,0,0,0|1,0,1]=4 482 B5R0.1 CSCC(=N)N YH65419 [1,1,0,0,0,0|2,0,0]=4 483 B5R0.1 CSCC(=O)O XJ2185 [1,1,0,0,0,0|0,0,0]=2 484 B5R0.1 C[C@@H](N)CCO RT0497 [1,1,0,0,0,0|1,0,1]=4 485 B5R0.1 C[C@@H](O)CCO SY0267 [1,1,0,0,0,0|1,0,1]=4 486 B5R0.1 C\C(Cl)=C\CO RT17544 [1,1,0,0,0,0|1,0,1]=4 487 B5R0.1 C\C(I)=C/CO RT17534 [1,1,0,0,0,0|1,0,1]=4 488 B5R0.1 C\C=C\C(=O)Cl XJ1187 [1,1,0,0,0,0|1,0,1]=4 489 B5R0.1 C\C=C\C(=O)O HL1378 [1,1,0,0,0,0|0,0,1]=3 490 B5R0.1 C\C=C\C(N)=O RT17596 [1,1,0,0,0,0|1,0,1]=4 491 B5R0.1 NC(=O)CCO RT17509 [1,1,0,0,0,0|1,0,0]=3 492 B5R0.1 NC(=O)NCO HL0559 [1,1,0,0,0,0|2,0,0]=4 493 B5R0.1 NCCC(=O)O JZ0318 [1,1,0,0,0,0|0,0,0]=2 494 B5R0.1 NOCC(=O)O RT0527 [1,1,0,0,0,0|1,0,0]=3 495 B5R0.1 O=C(Cl)CCCl JZ0826 [1,1,0,0,0,0|1,0,0]=3 496 B5R0.1 O=C(Cl)OCCl JZ5514 [1,1,0,0,0,0|2,0,0]=4 497 B5R0.1 O=C(O)CCBr HL0088 [1,1,0,0,0,0|0,0,0]=2 498 B5R0.1 O=C(O)CCS SY0092 [1,1,0,0,0,0|0,0,0]=2 499 B5R0.1 O=C([O-])CCO RT1268 [1,1,0,0,0,0|0,0,1]=3 500 B5R0.3 C#CC(=O)OC LT7442 [1,1,0,0,0,0|0,0,2]=4 501 B5R0.3 C#CC(O)CC HL2704 [1,1,0,0,0,0|1,0,1]=4 502 B5R0.3 C=C(CC)CC XJ1324 [1,1,0,0,0,0|2,0,0]=4 503 B5R0.3 C=CC(=O)OC SY0292 [1,1,0,0,0,0|0,0,2]=4 504 B5R0.3 C=CC(C)CC XJ1323 [1,1,0,0,0,0|1,0,0]=3 505 B5R0.3 C=CC(O)CO RT18762 [1,1,0,0,0,0|2,0,0]=4 506 B5R0.3 C=C[C@@H](N)CO YH53874 [1,1,0,0,0,0|2,0,0]=4 507 B5R0.3 C=C[C@H](N)CO LX2169 [1,1,0,0,0,0|2,0,0]=4 508 B5R0.3 CC(CO)CO JZ1881 [1,1,0,0,0,0|0,0,1]=3 509 B5R0.3 CCC(=O)NC JZ4434 [1,1,0,0,0,0|1,0,0]=3 510 B5R0.3 CCC(C)C=O LL0224 [1,1,0,0,0,0|0,0,0]=2 511 B5R0.3 CCC(C)CBr LQ2987 [1,1,0,0,0,0|1,0,1]=4 512 B5R0.3 CCC(C)CBr LQ3410 [1,1,0,0,0,0|1,0,1]=4 513 B5R0.3 CCC(C)CC LL0223 [1,1,0,0,0,0|1,0,1]=4 514 B5R0.3 CCC(C)CCl LQ1182 [1,1,0,0,0,0|1,0,1]=4 515 B5R0.3 CCC(C)CO LL0587 [1,1,0,0,0,0|0,0,1]=3 516 B5R0.3 CCC(C)NC LQ3344 [1,1,0,0,0,0|1,0,1]=4 517 B5R0.3 CCC(N)CO LL0227 [1,1,0,0,0,0|1,0,1]=4 518 B5R0.3 CCN(C)N=O RT17894 [1,1,0,0,0,0|2,0,0]=4 519 B5R0.3 CCN(O)CC HL2577 [1,1,0,0,0,0|2,0,0]=4 520 B5R0.3 CC[C@@H](C)CO LQ1183 [1,1,0,0,0,0|0,0,1]=3 521 B5R0.3 CC[C@@H](O)CO LQ5013 [1,1,0,0,0,0|0,0,2]=4 522 B5R0.3 CC[C@H](C)CBr LL0949 [1,1,0,0,0,0|1,0,1]=4 523 B5R0.3 CC[C@H](O)CO HL4502 [1,1,0,0,0,0|0,0,2]=4 524 B5R0.3 CC\C(C)=N\O LL0233 [1,1,0,0,0,0|1,0,0]=3 525 B5R0.3 COC(=O)C=O LQ1491 [1,1,0,0,0,0|1,0,1]=4 526 B5R0.3 COC(=O)CN RT5049 [1,1,0,0,0,0|1,0,0]=3 527 B5R0.3 COC(=O)OC LQ1189 [1,1,0,0,0,0|1,0,0]=3 528 B5R0.3 CS\C(C)=N/O RT1099 [1,1,0,0,0,0|1,0,1]=4 529 B5R0.3 C\C(=C/Br)CBr RT0636 [1,1,0,0,0,0|1,0,1]=4 530 B5R0.3 C\C(=C/Br)CO RT0550 [1,1,0,0,0,0|1,0,1]=4 531 B5R0.3 C\C=C(/C)C=O XJ0816 [1,1,0,0,0,0|0,0,1]=3 532 B5R0.3 NC(CO)CO LL1303 [1,1,0,0,0,0|1,0,1]=4 533 B5R0.3 NCC(O)CO JZ0486 [1,1,0,0,0,0|1,0,1]=4 534 B5R0.3 NC[C@H](O)CO YH09994 [1,1,0,0,0,0|1,0,1]=4 535 B5R0.3 NC[C@H](O)CO YH45696 [1,1,0,0,0,0|1,0,1]=4 536 B5R0.3 O=C(CBr)CBr LQ1454 [1,1,0,0,0,0|2,0,0]=4 537 B5R0.3 O=C(CF)CF CJ2432 [1,1,0,0,0,0|2,0,0]=4 538 B5R0.3 O=C(CI)CI RT0766 [1,1,0,0,0,0|2,0,0]=4 539 B5R0.3 O=C(CO)CO LL1029 [1,1,0,0,0,0|1,0,0]=3 540 B5R0.3 O=CC(Br)CBr LT1309 [1,1,0,0,0,0|1,0,0]=3 541 B5R0.3 O=CC(O)C=O RT17553 [1,1,0,0,0,0|1,0,1]=4 542 B5R0.3 O=C[C@H](O)CO LT7747 [1,1,0,0,0,0|1,0,0]=3 543 B5R0.3 OCC(Br)CBr LL0222 [1,1,0,0,0,0|1,0,1]=4 544 B5R0.3 OCC(Br)CO RT0384 [1,1,0,0,0,0|1,0,1]=4 545 B5R0.3 OCC(Cl)CCl LQ1185 [1,1,0,0,0,0|1,0,1]=4 546 B5R0.3 OCC(Cl)CO RT1084 [1,1,0,0,0,0|1,0,1]=4 547 B5R0.3 OCC(O)CBr RT0218 [1,1,0,0,0,0|1,0,1]=4 548 B5R0.3 OCC(O)CCl LL0230 [1,1,0,0,0,0|1,0,1]=4 549 B5R0.3 OCC(O)CI RT1254 [1,1,0,0,0,0|1,0,1]=4 550 B5R0.3 OCC(O)CO LT6375 [1,1,0,0,0,0|1,0,1]=4 551 B5R0.3 OCC(O)CO RT14397 [1,1,0,0,0,0|1,0,1]=4 552 B5R0.3 OCC(O)CO XJ4849 [1,1,0,0,0,0|1,0,1]=4 553 B5R0.3 OCC(O)CS LL0232 [1,1,0,0,0,0|1,0,1]=4 554 B5R0.3 OC[C@H](O)CBr YH33404 [1,1,0,0,0,0|1,0,1]=4 555 B5R0.3 OC[C@H](O)CCl LT5275 [1,1,0,0,0,0|1,0,1]=4 556 B5R0.3 O[13CH2][13CH](O)[13CH2]O RT1008 [1,1,0,0,0,0|1,0,1]=4 557 B5R0.4 C#CC(C)(C)Br XJ3073 [1,1,0,0,0,0|1,0,1]=4 558 B5R0.4 C#CC(C)(C)C YH95703 [1,1,0,0,0,0|1,0,1]=4 559 B5R0.4 C#CC(C)(C)N XJ2319 [1,1,0,0,0,0|1,0,1]=4 560 B5R0.4 C#CC(C)(C)O HL1447 [1,1,0,0,0,0|1,0,1]=4 561 B5R0.4 C=CC(C)(C)O HL1446 [1,1,0,0,0,0|1,0,0]=3 562 B5R0.4 CC(C)(Br)CCl HL2125 [1,1,0,0,0,0|1,0,1]=4 563 B5R0.4 CC(C)(C)C=O RT1153 [1,1,0,0,0,0|0,0,0]=2 564 B5R0.4 CC(C)(C)CBr LQ1283 [1,1,0,0,0,0|1,0,1]=4 565 B5R0.4 CC(C)(C)CCl XJ1305 [1,1,0,0,0,0|1,0,1]=4 566 B5R0.4 CC(C)(C)CO LQ0123 [1,1,0,0,0,0|0,0,1]=3 567 B5R0.4 CC(C)(C)OCl RT17559 [1,1,0,0,0,0|2,0,0]=4 568 B5R0.4 CC(C)(F)CBr YH65172 [1,1,0,0,0,0|1,0,1]=4 569 B5R0.4 CC(C)(F)CO RT0499 [1,1,0,0,0,0|0,0,1]=3 570 B5R0.4 CC(C)(N)CO LT0229 [1,1,0,0,0,0|0,0,1]=3 571 B5R0.4 CC(C)(O)CBr RT16393 [1,1,0,0,0,0|1,0,1]=4 572 B5R0.4 CC(C)(O)CCl LQ1048 [1,1,0,0,0,0|1,0,1]=4 573 B5R0.4 CC(C)(O)CO RT1147 [1,1,0,0,0,0|0,0,1]=3 574 B5R0.4 CC(C)(S)CN LX2484 [1,1,0,0,0,0|1,0,1]=4 575 B5R0.4 CC(F)(F)CO YH55117 [1,1,0,0,0,0|1,0,1]=4 576 B5R0.4 CCC(C)(C)Cl LQ1095 [1,1,0,0,0,0|1,0,1]=4 577 B5R0.4 CCC(C)(C)N LQ1096 [1,1,0,0,0,0|1,0,1]=4 578 B5R0.4 CCC(C)(C)[O-] LL2022 [1,1,0,0,0,0|1,0,1]=4 579 B5R0.4 CCP(=O)(Cl)Cl LQ1608 [1,1,0,0,0,0|2,0,0]=4 580 B5R0.4 CCP(=O)([O-])[O-] LT5219 [1,1,0,0,0,0|1,0,1]=4 581 B5R0.4 CCS(=O)(=O)O LQ1100 [1,1,0,0,0,0|1,0,0]=3 582 B5R0.4 CCS(=O)(=O)[O-] JZ2711 [1,1,0,0,0,0|1,0,1]=4 583 B5R0.4 CCS(C)(=O)=O LQ1098 [1,1,0,0,0,0|1,0,1]=4 584 B5R0.4 CCS(N)(=O)=O LQ1828 [1,1,0,0,0,0|1,0,1]=4 585 B5R0.4 CSC(C)(C)C XJ3040 [1,1,0,0,0,0|2,0,0]=4 586 B5R0.4 NCP(=O)(O)O LQ1609 [1,1,0,0,0,0|2,0,0]=4 587 B5R0.4 NCS(=O)(=O)O SY0138 [1,1,0,0,0,0|2,0,0]=4 588 B5R0.4 O=CC(Cl)(Cl)Cl LQ0126 [1,1,0,0,0,0|2,0,0]=4 589 B5R0.4 [2H]OC(C)(C)C RT17778 [1,1,0,0,0,0|2,0,0]=4 590 B7R0.2 C=CC(=O)NC(C)C JZ1950 [0,1,0,0,0,1|1,0,0]=3 591 B7R0.2 CC(C)C[C@@H](N)CO LT4736 [0,1,0,0,0,1|1,0,1]=4 592 B7R0.2 CC(C)NC(=O)CCl LQ2337 [0,1,0,0,0,1|1,0,0]=3 593 B7R0.2 CC(C)NC(=O)CN LL1178 [0,1,0,0,0,1|1,0,0]=3 594 B7R0.2 CC(C)OC(=O)CCl XJ0319 [0,1,0,0,0,1|1,0,0]=3 595 B7R0.2 CCC(=O)OC(C)C JZ4049 [0,1,0,0,0,1|1,0,0]=3 596 B7R0.2 CCC(C)NC(N)=O JZ0727 [0,1,0,0,0,1|1,0,0]=3 597 B7R0.2 CCC(C)OC(=O)Cl YH40190 [0,1,0,0,0,1|1,0,0]=3 598 B7R0.2 CCC(N)CC(=O)O YH66442 [0,1,0,0,0,1|1,0,0]=3 599 B7R0.2 CC[C@@H](N)CC(=O)O YH31614 [0,1,0,0,0,1|1,0,0]=3 600 B7R0.2 CC[C@H](C)CC(=O)O LX2881 [0,1,0,0,0,1|0,0,0]=2 601 B7R0.2 CC[C@H](C)CC(=O)O YH39271 [0,1,0,0,0,1|0,0,0]=2 602 B7R0.2 CC[C@H](N)CC(=O)O YH34687 [0,1,0,0,0,1|1,0,0]=3 603 B7R0.2 CN(CC(=O)O)N=O RT1186 [0,1,0,0,0,1|2,0,0]=4 604 B7R0.2 COC(=O)C=C(C)C LQ1499 [0,1,0,0,0,1|0,0,1]=3 605 B7R0.2 COC(=O)CC(C)=O XJ0317 [0,1,0,0,0,1|1,0,1]=4 606 B7R0.2 COC(=O)C[C@@H](C)O JZ2426 [0,1,0,0,0,1|1,0,0]=3 607 B7R0.2 COC(=O)C[C@H](C)O LQ5263 [0,1,0,0,0,1|1,0,0]=3 608 B7R0.2 COC(=O)\C=C(/C)N LT2444 [0,1,0,0,0,1|1,0,1]=4 609 B7R0.2 COC(=O)\C=C(\C)N LQ4292 [0,1,0,0,0,1|1,0,1]=4 610 B7R0.2 NCC(O)CC(=O)O YH66693 [0,1,0,0,0,1|1,0,0]=3 611 B7R0.2 [C@@H](N)(CO)CC(C)C JZ1582 [0,1,0,0,0,1|1,0,1]=4 612 B7R0.9 CC(=O)NC(C)(C)C XJ1333 [0,1,0,0,0,1|1,0,0]=3 613 B7R0.9 CC(=O)OC(C)(C)C LT6202 [0,1,0,0,0,1|1,0,0]=3 614 B7R0.9 CC(C)(C)CC(=O)Cl XJ3242 [0,1,0,0,0,1|1,0,0]=3 615 B7R0.9 CC(C)(C)CC(=O)O LQ1642 [0,1,0,0,0,1|0,0,0]=2 616 B7R0.9 CC(C)(C)NC(N)=O JZ0729 [0,1,0,0,0,1|1,0,0]=3 617 B7R0.9 CC(C)(C)OC(N)=O LQ2613 [0,1,0,0,0,1|1,0,0]=3 618 B7R0.9 CC(C)(N)CC(=O)O YH58525 [0,1,0,0,0,1|0,0,0]=2 619 B7R0.9 CC(C)=CC(C)(C)C HL1356 [0,1,0,0,0,1|2,0,0]=4 620 B7R0.9 CC(C)CC(C)(C)O XJ1180 [0,1,0,0,0,1|1,0,1]=4 621 B7R0.9 CC(O)CC(C)(C)O HL1357 [0,1,0,0,0,1|1,0,1]=4 622 B7R0.9 CS(=O)(=O)CC(=O)O HL2312 [0,1,0,0,0,1|2,0,0]=4 623 B7R0.9 C[As+](C)(C)CC(=O)O RT1085 [0,1,0,0,0,1|1,0,0]=3 624 B7R0.9 C[N+](C)(C)CC(=O)O LT4198 [0,1,0,0,0,1|1,0,0]=3 625 B7R0.9 C[N+](C)(C)CC(=O)[O-] HL1358 [0,1,0,0,0,1|1,0,1]=4 626 B7R0.9 O=C(O)CC(F)(F)F HL2313 [0,1,0,0,0,1|2,0,0]=4 627 B7R0.16 CC(=O)C(C)C(=O)O RT0514 [0,1,0,0,0,1|1,0,1]=4 628 B7R0.16 CC(Br)C(Br)C(=O)O JZ3861 [0,1,0,0,0,1|1,0,0]=3 629 B7R0.16 CC(C)C(=O)C(=O)[O-] HL2578 [0,1,0,0,0,1|0,0,1]=3 630 B7R0.16 CC(C)C(Br)C(=O)O LL0997 [0,1,0,0,0,1|0,0,0]=2 631 B7R0.16 CC(C)C(N)C(=O)O JZ1429 [0,1,0,0,0,1|0,0,0]=2 632 B7R0.16 CC(C)C(O)C(=O)O RT0379 [0,1,0,0,0,1|0,0,0]=2 633 B7R0.16 CC(C)[C@@H](N)C(=O)O JZ0470 [0,1,0,0,0,1|0,0,0]=2 634 B7R0.16 CC(C)[C@H](N)C(=O)O JZ0531 [0,1,0,0,0,1|0,0,0]=2 635 B7R0.16 CC(C)[C@H](N)C(=O)O LQ3992 [0,1,0,0,0,1|0,0,0]=2 636 B7R0.16 CC(O)C(C)C(=O)O RT0216 [0,1,0,0,0,1|1,0,0]=3 637 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O JZ1355 [0,1,0,0,0,1|1,0,0]=3 638 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O JZ0528 [0,1,0,0,0,1|1,0,0]=3 639 B7R0.16 C[C@H](O)[C@H](N)C(=O)O LQ4658 [0,1,0,0,0,1|1,0,0]=3 640 B7R0.16 [C@@H](N)(C(N)=O)C(C)C XJ2373 [0,1,0,0,0,1|1,0,0]=3 641 B7R0.5 C#CC[C@H](N)C(=O)O JZ5534 [0,2,0,0,0,0|1,0,0]=3 642 B7R0.5 C=C(C)C(=O)NCO LQ1492 [0,2,0,0,0,0|0,0,2]=4 643 B7R0.5 C=C(C)C(=O)OCC LL0282 [0,2,0,0,0,0|0,0,2]=4 644 B7R0.5 C=CCC(C)C(=O)O JZ4684 [0,2,0,0,0,0|0,0,0]=2 645 B7R0.5 C=CC[C@H](N)C(=O)O LT7555 [0,2,0,0,0,0|1,0,0]=3 646 B7R0.5 CC(C)[C@H](C)N=C=O HL4545 [0,2,0,0,0,0|1,0,1]=4 647 B7R0.5 CCCC(=O)N(C)C XJ1325 [0,2,0,0,0,0|2,0,0]=4 648 B7R0.5 CCCC(C)C(=O)Cl LQ2858 [0,2,0,0,0,0|1,0,0]=3 649 B7R0.5 CCCC(C)C(=O)O LL0280 [0,2,0,0,0,0|0,0,0]=2 650 B7R0.5 CCCC(O)C(C)C LQ1202 [0,2,0,0,0,0|1,0,1]=4 651 B7R0.5 CCC[C@H](C)C(=O)O RT0270 [0,2,0,0,0,0|0,0,0]=2 652 B7R0.5 CCC[C@H](N)C(=O)O LT7574 [0,2,0,0,0,0|1,0,0]=3 653 B7R0.5 CCOC(=O)C(Br)Br LQ1203 [0,2,0,0,0,0|2,0,0]=4 654 B7R0.5 CCOC(=O)C(C)=O RT1264 [0,2,0,0,0,0|1,0,1]=4 655 B7R0.5 CCOC(=O)C(C)Br LL0957 [0,2,0,0,0,0|1,0,0]=3 656 B7R0.5 CCOC(=O)C(C)F LQ5515 [0,2,0,0,0,0|1,0,0]=3 657 B7R0.5 CCOC(=O)C(C)O HL0374 [0,2,0,0,0,0|1,0,0]=3 658 B7R0.5 CCOC(=O)[C@@H](C)N JZ1462 [0,2,0,0,0,0|1,0,0]=3 659 B7R0.5 CCOC(=O)[C@H](C)O RT17626 [0,2,0,0,0,0|1,0,0]=3 660 B7R0.5 CC\C=C(/C)C(=O)O LT5109 [0,2,0,0,0,0|0,0,1]=3 661 B7R0.5 CN(C)C(=O)CC#N JZ3110 [0,2,0,0,0,0|2,0,0]=4 662 B7R0.5 CNCC(N)C(=O)O RT5659 [0,2,0,0,0,0|1,0,0]=3 663 B7R0.5 COCC(Cl)C(=O)O YH49766 [0,2,0,0,0,0|1,0,0]=3 664 B7R0.5 COCC(N)C(=O)O YH43849 [0,2,0,0,0,0|1,0,0]=3 665 B7R0.5 COC[C@@H](N)C(=O)O HL4811 [0,2,0,0,0,0|1,0,0]=3 666 B7R0.5 COC[C@H](N)C(=O)O XJ5093 [0,2,0,0,0,0|1,0,0]=3 667 B7R0.5 CSCC(C)C(=O)O RT5786 [0,2,0,0,0,0|0,0,0]=2 668 B7R0.5 CSC[C@H](N)C(=O)O JZ4436 [0,2,0,0,0,0|1,0,0]=3 669 B7R0.5 C[Se]CC(=O)C(=O)O RT1095 [0,2,0,0,0,0|1,0,1]=4 670 B7R0.5 NC(CCO)C(=O)O XJ0825 [0,2,0,0,0,0|1,0,0]=3 671 B7R0.5 NC(CNO)C(=O)O RT5051 [0,2,0,0,0,0|1,0,0]=3 672 B7R0.5 NCC[C@@H](N)C(=O)O JZ5728 [0,2,0,0,0,0|1,0,0]=3 673 B7R0.5 NCC[C@H](N)C(=O)O LQ1967 [0,2,0,0,0,0|1,0,0]=3 674 B7R0.5 NCC[C@H](O)C(=O)O LT4053 [0,2,0,0,0,0|1,0,0]=3 675 B7R0.5 N[C@@H](CCO)C(=O)O JZ1619 [0,2,0,0,0,0|1,0,0]=3 676 B7R0.5 N[C@H](CCO)C(=O)O JZ2820 [0,2,0,0,0,0|1,0,0]=3 677 B7R0.10 CCC(=O)C(=O)OC RT0515 [0,2,0,0,0,0|1,0,1]=4 678 B7R0.10 CCC(C)C(=O)OC XJ1392 [0,2,0,0,0,0|0,0,0]=2 679 B7R0.10 CCC(C)C(N)CO LT7578 [0,2,0,0,0,0|1,0,1]=4 680 B7R0.10 CCC(N)C(=O)OC RT5378 [0,2,0,0,0,0|1,0,0]=3 681 B7R0.10 CCC(N)C(=O)OC RT5379 [0,2,0,0,0,0|1,0,0]=3 682 B7R0.10 CC[C@@H](N)C(=O)OC YH90152 [0,2,0,0,0,0|1,0,0]=3 683 B7R0.10 COC(=O)C(=O)CBr JZ3137 [0,2,0,0,0,0|1,0,1]=4 684 B7R0.10 COC(=O)C(=O)OC LT5549 [0,2,0,0,0,0|1,0,1]=4 685 B7R0.10 COC(=O)C(=O)OC XJ3029 [0,2,0,0,0,0|1,0,1]=4 686 B7R0.10 COC(=O)C(Br)CBr JZ4729 [0,2,0,0,0,0|1,0,0]=3 687 B7R0.10 COC(=O)C(C)OC LQ4052 [0,2,0,0,0,0|0,0,0]=2 688 B7R0.10 COC(=O)C(Cl)CO LL1708 [0,2,0,0,0,0|1,0,0]=3 689 B7R0.10 COC(=O)C(N)CCl RT5025 [0,2,0,0,0,0|1,0,0]=3 690 B7R0.10 COC(=O)[C@@H](C)CO LT7462 [0,2,0,0,0,0|0,0,0]=2 691 B7R0.10 COC(=O)[C@@H](N)CS JZ0418 [0,2,0,0,0,0|1,0,0]=3 692 B7R0.10 COC(=O)[C@H](N)CO RT5050 [0,2,0,0,0,0|1,0,0]=3 693 B7R0.10 CON(C)C(=O)CCl HL4343 [0,2,0,0,0,0|2,0,0]=4 694 B7R0.10 NC(CCl)C(=O)NO RT4876 [0,2,0,0,0,0|1,0,0]=3 695 B7R0.10 NNC(=O)C(N)CO LX3272 [0,2,0,0,0,0|2,0,0]=4 696 B7R0.10 O=C[C@H](O)[C@H](O)CO XJ1003 [0,2,0,0,0,0|1,0,1]=4 697 B7R0.13 CC(C)(CN)C(=O)O YH42944 [0,2,0,0,0,0|0,0,0]=2 698 B7R0.13 CC(C)(CN)C(N)=O RT4896 [0,2,0,0,0,0|1,0,0]=3 699 B7R0.13 CC(C)(CO)C(=O)O JZ2632 [0,2,0,0,0,0|0,0,0]=2 700 B7R0.13 CC(C)(CO)[N+](=O)[O-] LQ0142 [0,2,0,0,0,0|1,0,1]=4 701 B7R0.13 CC(C)(ON)C(=O)O YH94045 [0,2,0,0,0,0|0,0,0]=2 702 B7R0.13 CCC(C)(C)C(=O)Cl HL3059 [0,2,0,0,0,0|1,0,0]=3 703 B7R0.13 CCC(C)(N)C(=O)O YH02479 [0,2,0,0,0,0|0,0,0]=2 704 B7R0.13 CCC(C)(O)C(=O)O LT1749 [0,2,0,0,0,0|0,0,0]=2 705 B7R0.13 CCC(F)(F)C(=O)O LQ2142 [0,2,0,0,0,0|1,0,0]=3 706 B7R0.13 CC[C@@](C)(N)C(=O)O LX2334 [0,2,0,0,0,0|0,0,0]=2 707 B7R0.13 CC[C@](C)(N)C(=O)O YH09033 [0,2,0,0,0,0|0,0,0]=2 708 B7R0.13 C[C@@](N)(CO)C(=O)O LX2820 [0,2,0,0,0,0|0,0,0]=2 709 B7R0.13 C[C@@](O)(CBr)C(=O)O RT0187 [0,2,0,0,0,0|0,0,0]=2 710 B7R0.13 C[C@](N)(CO)C(=O)O LX2799 [0,2,0,0,0,0|0,0,0]=2 711 B7R0.14 CC(C)(C)C(=O)CBr LQ2921 [0,2,0,0,0,0|1,0,0]=3 712 B7R0.14 CC(C)(C)C(=O)CN LL1502 [0,2,0,0,0,0|1,0,0]=3 713 B7R0.14 CC(C)(C)[C@H](N)CO YH25084 [0,2,0,0,0,0|1,0,1]=4 714 B7R0.14 CNC(=O)C(C)(C)C LQ3187 [0,2,0,0,0,0|1,0,0]=3 715 B7R0.14 COC(=O)C(C)(C)Br JZ5571 [0,2,0,0,0,0|0,0,0]=2 716 B7R0.14 COC(=O)C(C)(C)C LQ1155 [0,2,0,0,0,0|0,0,0]=2 717 B7R0.14 COC(=O)C(C)(C)F HL1703 [0,2,0,0,0,0|0,0,0]=2 718 B7R0.14 COC(=O)C(C)(C)O LT2108 [0,2,0,0,0,0|0,0,0]=2 719 B7R0.14 COC(=O)C(C)(C)S RT19827 [0,2,0,0,0,0|0,0,0]=2 720 B7R0.14 COC(=O)C(Cl)(Cl)Cl LQ1156 [0,2,0,0,0,0|2,0,0]=4 721 B7R0.14 C[C@@H](CO)C(C)(C)O RT18819 [0,2,0,0,0,0|1,0,1]=4 722 B7R0.14 C\C(=N/O)C(C)(C)C HL2254 [0,2,0,0,0,0|1,0,0]=3 723 B7R0.14 C\C(=N/O)C(C)(C)O JZ3141 [0,2,0,0,0,0|1,0,0]=3 724 B7R0.14 O=C(O[Ag])C(F)(F)F JZ2208 [0,2,0,0,0,0|2,0,0]=4 725 B7R0.14 O=C(O[Na])C(F)(F)Cl LQ1992 [0,2,0,0,0,0|2,0,0]=4 726 B7R0.15 CCC(CO)C(=O)O RT1245 [0,2,0,0,0,0|0,0,0]=2 727 B7R0.15 CCN(CC)C(C)=O HL0372 [0,2,0,0,0,0|2,0,0]=4 728 B7R0.15 CN[C@@H](CN)C(=O)O RT4912 [0,2,0,0,0,0|0,0,0]=2 729 B7R0.15 COC(OC)C(C)=O LQ3104 [0,2,0,0,0,0|1,0,0]=3 730 B7R0.15 O=[N+]([O-])C(CO)CO LT1548 [0,2,0,0,0,0|1,0,1]=4 731 B7R0.17 CC(C)(C)P(=O)(Cl)Cl LQ2750 [0,2,0,0,0,0|2,0,0]=4 732 B7R0.17 CC(C)(O)S(=O)(=O)[O-] XJ0929 [0,2,0,0,0,0|1,0,1]=4 733 B5R1.2 IC1COC1 YH65509 [1,0,0,1,0,0|1,0,1]=4 734 B5R1.2 NC1COC1 LQ4263 [1,0,0,1,0,0|1,0,1]=4 735 B5R1.2 NC1COC1 YH65543 [1,0,0,1,0,0|1,0,1]=4 736 B5R1.2 O=C1CCC1 LT7155 [1,0,0,1,0,0|1,0,0]=3 737 B5R1.2 O=C1CNC1 LQ4009 [1,0,0,1,0,0|2,0,0]=4 738 B5R1.2 O=C1COC1 LQ3137 [1,0,0,1,0,0|2,0,0]=4 739 B5R1.2 O=C1CSC1 YH65134 [1,0,0,1,0,0|2,0,0]=4 740 B5R1.2 OC1CCC1 JZ2141 [1,0,0,1,0,0|1,0,1]=4 741 B5R1.2 OC1COC1 JZ3200 [1,0,0,1,0,0|1,0,1]=4 742 B5R1.3 BrCC1CC1 LT6195 [1,0,0,1,0,0|1,0,1]=4 743 B5R1.3 Br[Mg]C1CC1 XJ4727 [1,0,0,1,0,0|2,0,0]=4 744 B5R1.3 C=CC1CO1 LQ1542 [1,0,0,1,0,0|2,0,0]=4 745 B5R1.3 CNC1CC1 YH13207 [1,0,0,1,0,0|2,0,0]=4 746 B5R1.3 NCC1CC1 HL2308 [1,0,0,1,0,0|1,0,1]=4 747 B5R1.3 O=CC1CC1 HL0901 [1,0,0,1,0,0|0,0,0]=2 748 B5R1.3 OCC1CC1 LT7741 [1,0,0,1,0,0|0,0,1]=3 749 B5R1.3 OC[C@@H]1CO1 XJ5771 [1,0,0,1,0,0|1,0,1]=4 750 B5R1.3 [C@H]1(CO)CO1 XJ5900 [1,0,0,1,0,0|1,0,1]=4 751 B5R1.4 CC1OC1C XJ2416 [1,0,0,1,0,0|1,0,1]=4 752 B5R1.4 C[C@@H]1O[C@@H]1C XJ1886 [1,0,0,1,0,0|1,0,1]=4 753 B7R1.2 CC1=CC(=O)CC1 HL2331 [0,0,0,1,0,1|1,0,1]=4 754 B7R1.2 CC1CCC(=O)C1 XJ1883 [0,0,0,1,0,1|1,0,0]=3 755 B7R1.2 CC1CNC(=S)N1 RT14624 [0,0,0,1,0,1|1,1,0]=4 756 B7R1.2 CC1CSC(=O)S1 RT14660 [0,0,0,1,0,1|0,1,0]=3 757 B7R1.2 CN1CCC(=O)C1 XJ6122 [0,0,0,1,0,1|2,0,0]=4 758 B7R1.2 C[C@H]1COC(=O)N1 YH59595 [0,0,0,1,0,1|0,0,0]=2 759 B7R1.2 O=C1CC(O)CN1 RT4517 [0,0,0,1,0,1|2,0,0]=4 760 B7R1.2 O=C1COC(=O)C1 XJ2822 [0,0,0,1,0,1|1,0,1]=4 761 B7R1.2 O=C1C[C@@H](O)CN1 RT3914 [0,0,0,1,0,1|2,0,0]=4 762 B7R1.2 O=C1C[C@H](O)CN1 M0400303 [0,0,0,1,0,1|2,0,0]=4 763 B7R1.2 O=C1OCC(Cl)O1 LT4482 [0,0,0,1,0,1|1,0,0]=3 764 B7R1.2 O=C1OCC(Cl)O1 LT7595 [0,0,0,1,0,1|1,0,0]=3 765 B7R1.20 BrC(Br)=CC1CC1 RT0112 [0,0,0,1,0,1|2,0,0]=4 766 B7R1.20 O=C(O)CC1CC1 LQ2859 [0,0,0,1,0,1|0,0,0]=2 767 B7R1.4 C=C1CCOC1=O HL1987 [0,1,0,1,0,0|0,0,2]=4 768 B7R1.4 CC1=CCCC1=O XJ1611 [0,1,0,1,0,0|1,0,1]=4 769 B7R1.4 CC1CCCC1O XJ4791 [0,1,0,1,0,0|1,0,1]=4 770 B7R1.4 CC1CCNC1=O YH49833 [0,1,0,1,0,0|1,0,0]=3 771 B7R1.4 CC1CCOC1=O LQ1890 [0,1,0,1,0,0|0,0,0]=2 772 B7R1.4 CC1OCCC1=O LT1811 [0,1,0,1,0,0|1,0,0]=3 773 B7R1.4 CC1SCCC1=O LT1812 [0,1,0,1,0,0|1,0,0]=3 774 B7R1.4 CN1CCCC1=O RT4374 [0,1,0,1,0,0|2,0,0]=4 775 B7R1.4 CN1CCCC1=O XJ2240 [0,1,0,1,0,0|2,0,0]=4 776 B7R1.4 CN1CCNC1=O RT13275 [0,1,0,1,0,0|2,0,0]=4 777 B7R1.4 CN1CCOC1=O LT3023 [0,1,0,1,0,0|1,0,0]=3 778 B7R1.4 NC1CCNC1=O YH49305 [0,1,0,1,0,0|2,0,0]=4 779 B7R1.4 NC1CCOC1=O LT3746 [0,1,0,1,0,0|1,0,0]=3 780 B7R1.4 NC1CCOC1=O LT3981 [0,1,0,1,0,0|1,0,0]=3 781 B7R1.4 NC1CCSC1=O LT5282 [0,1,0,1,0,0|1,1,0]=4 782 B7R1.4 NC1CONC1=O RT4560 [0,1,0,1,0,0|1,0,0]=3 783 B7R1.4 NN1CCOC1=O RT14817 [0,1,0,1,0,0|2,0,0]=4 784 B7R1.4 N[C@@H]1CCOC1=O LL1835 [0,1,0,1,0,0|1,0,0]=3 785 B7R1.4 N[C@@H]1CONC1=O LT4743 [0,1,0,1,0,0|1,0,0]=3 786 B7R1.4 O=C1OCCC1Br LT3313 [0,1,0,1,0,0|1,0,0]=3 787 B7R1.4 O=C1OCCC1O LT6912 [0,1,0,1,0,0|1,0,0]=3 788 B7R1.17 CC1(C)COC1=O RT14112 [0,1,0,1,0,0|0,0,0]=2 789 B7R1.18 O=C(Cl)C1CCC1 HL2843 [0,1,0,1,0,0|1,0,0]=3 790 B7R1.18 O=C(O)C1CCC1 LT4667 [0,1,0,1,0,0|0,0,0]=2 791 B7R1.18 O=C(O)C1CCO1 YH90563 [0,1,0,1,0,0|0,0,0]=2 792 B7R1.18 O=C(O)C1CNC1 RT5032 [0,1,0,1,0,0|0,0,0]=2 793 B7R1.18 O=C(O)C1CNC1 YH21684 [0,1,0,1,0,0|0,0,0]=2 794 B7R1.18 O=C(O)[C@@H]1CCN1 RT5004 [0,1,0,1,0,0|0,0,0]=2 795 B7R1.19 CC(=O)C1(C)CC1 JZ4659 [0,1,0,1,0,0|1,0,0]=3 796 B7R1.19 CC1(C(=O)O)CC1 LT5850 [0,1,0,1,0,0|0,0,0]=2 797 B7R1.19 NC1(C(=O)O)CC1 JZ5499 [0,1,0,1,0,0|0,0,0]=2 798 B7R1.19 NC1(C(=O)O)CC1 YH13989 [0,1,0,1,0,0|0,0,0]=2 799 B7R1.19 O=C(O)C1(O)CC1 LX2695 [0,1,0,1,0,0|0,0,0]=2 800 B7R1.22 N\C(=N/O)C1CC1 LQ4326 [0,1,0,1,0,0|1,0,0]=3 801 B7R1.22 O=C(CBr)C1CC1 YH14275 [0,1,0,1,0,0|1,0,0]=3 802 B7R1.26 CC(C)(C)C1CO1 XJ2121 [0,1,0,1,0,0|1,0,1]=4 803 B7R1.26 CC(C)(O)C1CC1 LQ1548 [0,1,0,1,0,0|1,0,1]=4 804 B7R1.26 NS(=O)(=O)C1CC1 YH36782 [0,1,0,1,0,0|1,0,1]=4 805 B7R1.26 O=S(=O)(Cl)C1CC1 YH33895 [0,1,0,1,0,0|1,0,1]=4 806 B7R0.6 CC(=O)CCC(=O)O RT1110 [0,0,0,0,0,2|1,0,1]=4 807 B7R0.6 CC(=O)CCC(C)C LL0404 [0,0,0,0,0,2|1,0,0]=3 808 B7R0.6 CC(=O)NCC(=O)O LT7370 [0,0,0,0,0,2|1,0,1]=4 809 B7R0.6 CC(=O)SCC(=O)O RT19781 [0,0,0,0,0,2|1,0,1]=4 810 B7R0.6 CC(=O)\C=C\C(=O)O JZ2572 [0,0,0,0,0,2|1,0,1]=4 811 B7R0.6 CC(=O)\C=C\C(=O)O YH65778 [0,0,0,0,0,2|1,0,1]=4 812 B7R0.6 CC(=O)\C=C\C(C)C LQ2825 [0,0,0,0,0,2|1,0,0]=3 813 B7R0.6 CC(=O)\C=C\N(C)C RT1440 [0,0,0,0,0,2|2,0,0]=4 814 B7R0.6 CC(C)CCC(=O)O XJ1215 [0,0,0,0,0,2|0,0,0]=2 815 B7R0.6 CC(C)CCC(C)O HL0260 [0,0,0,0,0,2|1,0,1]=4 816 B7R0.6 CC(C)CNC(N)=O RT15753 [0,0,0,0,0,2|1,0,0]=3 817 B7R0.6 CC(C)COC(=O)Cl XJ0965 [0,0,0,0,0,2|1,0,0]=3 818 B7R0.6 CC(Cl)\C=C\C(=O)Cl RT17663 [0,0,0,0,0,2|2,0,0]=4 819 B7R0.6 C[S+](C)CCC(=O)O RT0388 [0,0,0,0,0,2|1,0,0]=3 820 B7R0.6 C[S+](C)CCC(=O)[O-] LQ3247 [0,0,0,0,0,2|1,0,1]=4