0 B6R0.5 C#CCS(=O)(=O)[O-] LQ5348 [0,0,0,0,0,0|1,0,2]=3 1 B6R0.5 CC(C)(O)CCBr RT0161 [0,0,0,0,0,0|4,0,0]=4 2 B6R0.5 CC(C)(O)CCCl RT0158 [0,0,0,0,0,0|4,0,0]=4 3 B6R0.5 CCCC(C)(C)O HL0081 [0,0,0,0,0,0|4,0,0]=4 4 B6R0.5 CCCS(=O)(=O)O JZ2673 [0,0,0,0,0,0|1,0,0]=1 5 B6R0.5 CCOS(C)(=O)=O XJ0017 [0,0,0,0,0,0|3,0,0]=3 6 B6R0.5 CCSS(C)(=O)=O RT17802 [0,0,0,0,0,0|3,0,0]=3 7 B6R0.5 CNCP(=O)(O)O RT4702 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.5 CS(=O)(=O)CCN YH22609 [0,0,0,0,0,0|2,0,0]=2 9 B6R0.5 CS(=O)(=O)CCO XJ4187 [0,0,0,0,0,0|1,1,0]=2 10 B6R0.5 CS(=O)(=S)OCBr RT17827 [0,0,0,0,0,0|3,1,0]=4 11 B6R0.5 NCCS(=O)(=O)O JZ0477 [0,0,0,0,0,0|1,0,0]=1 12 B6R0.5 NCCS(N)(=O)=O JZ2506 [0,0,0,0,0,0|2,0,0]=2 13 B6R0.5 NS(=O)(=O)CCO XJ5806 [0,0,0,0,0,0|1,1,0]=2 14 B6R0.5 O=C=NS(=O)(=O)Cl RT19697 [0,0,0,0,0,0|2,1,1]=4 15 B6R0.5 O=NOS(=O)(=O)O YH18527 [0,0,0,0,0,0|2,1,0]=3 16 B6R0.5 O=P(O)(O)CCCl LQ3943 [0,0,0,0,0,0|2,0,1]=3 17 B6R0.5 O=P(O)(O)CCO RT1318 [0,0,0,0,0,0|1,1,1]=3 18 B6R0.5 O=S(=O)(O)CCBr LT0306 [0,0,0,0,0,0|1,0,0]=1 19 B6R0.5 O=S(=O)(O)CCO LT2098 [0,0,0,0,0,0|0,1,0]=1 20 B6R0.5 O=S(=O)([O-])CCBr LQ2629 [0,0,0,0,0,0|1,0,1]=2 21 B6R0.5 O=S(=O)([O-])CCO CJ3396 [0,0,0,0,0,0|0,1,1]=2 22 B5R0.1 C(Cl)CC(=O)O CJ2142 [1,0,0,0,0,0|2,0,0]=3 23 B5R0.1 CC(=O)CCS XJ5155 [1,0,0,0,0,0|2,0,0]=3 24 B5R0.1 CCCC(=O)[O-] XJ2982 [1,0,0,0,0,0|2,0,1]=4 25 B5R0.1 CCCC(N)=O XJ0937 [1,0,0,0,0,0|3,0,0]=4 26 B5R0.1 CCC[C@H](C)O LQ4668 [1,0,0,0,0,0|3,0,0]=4 27 B5R0.1 CCC[N+](=O)[O-] JZ5682 [1,0,0,0,0,0|2,0,1]=4 28 B5R0.1 CCC[N+](=O)[O-] LQ0374 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.1 CCOC(=O)O XJ1147 [1,0,0,0,0,0|3,0,0]=4 30 B5R0.1 CCO[Si](=O)O JZ3510 [1,0,0,0,0,0|3,0,0]=4 31 B5R0.1 CN(C)CCS LT4952 [1,0,0,0,0,0|3,0,0]=4 32 B5R0.1 CNCC(=O)O JZ4055 [1,0,0,0,0,0|3,0,0]=4 33 B5R0.1 CNCC(=O)O RT0428 [1,0,0,0,0,0|3,0,0]=4 34 B5R0.1 CSCC(=O)O XJ2185 [1,0,0,0,0,0|3,0,0]=4 35 B5R0.1 C[C@@H](O)CCO SY0267 [1,0,0,0,0,0|2,1,0]=4 36 B5R0.1 NC(=O)CCO RT17509 [1,0,0,0,0,0|2,1,0]=4 37 B5R0.1 NCCC(=O)O JZ0318 [1,0,0,0,0,0|2,0,0]=3 38 B5R0.1 NOCC(=O)O RT0527 [1,0,0,0,0,0|3,0,0]=4 39 B5R0.1 O=C(Cl)CCCl JZ0826 [1,0,0,0,0,0|3,0,0]=4 40 B5R0.1 O=C(O)CCBr HL0088 [1,0,0,0,0,0|2,0,0]=3 41 B5R0.1 O=C(O)CCS SY0092 [1,0,0,0,0,0|1,0,0]=2 42 B5R0.1 O=C([O-])CCO RT1268 [1,0,0,0,0,0|1,1,1]=4 43 B5R0.4 CCP(=O)(Cl)Cl LQ1608 [1,0,0,0,0,0|3,0,0]=4 44 B5R0.4 CCP(=O)([O-])[O-] LT5219 [1,0,0,0,0,0|1,0,2]=4 45 B5R0.4 CCS(=O)(=O)O LQ1100 [1,0,0,0,0,0|0,0,0]=1 46 B5R0.4 CCS(=O)(=O)[O-] JZ2711 [1,0,0,0,0,0|0,0,1]=2 47 B5R0.4 CCS(C)(=O)=O LQ1098 [1,0,0,0,0,0|1,0,0]=2 48 B5R0.4 CCS(N)(=O)=O LQ1828 [1,0,0,0,0,0|1,0,0]=2 49 B5R0.4 CNS(=O)(=O)Cl YH22586 [1,0,0,0,0,0|2,0,0]=3 50 B5R0.4 CNS(C)(=O)=O JZ4425 [1,0,0,0,0,0|2,0,0]=3 51 B5R0.4 CS(=O)(=O)C#N RT1363 [1,0,0,0,0,0|2,0,1]=4 52 B5R0.4 CS(=O)(=O)O[Ag] JZ1955 [1,0,0,0,0,0|3,0,0]=4 53 B5R0.4 NCP(=O)(O)O LQ1609 [1,0,0,0,0,0|2,0,1]=4 54 B5R0.4 NCS(=O)(=O)O SY0138 [1,0,0,0,0,0|1,0,0]=2 55 B7R0.8 C#CCOS(C)(=O)=O RT16380 [0,1,0,0,0,0|2,0,1]=4 56 B7R0.8 CCCCS(=O)(=O)O JZ1954 [0,1,0,0,0,0|1,0,0]=2 57 B7R0.8 CCCSS(C)(=O)=O RT17806 [0,1,0,0,0,0|2,0,0]=3 58 B7R0.8 CNCCS(=O)(=O)[O-] LT5646 [0,1,0,0,0,0|1,0,1]=3 59 B7R0.8 CS(=O)(=O)SCCN RT4834 [0,1,0,0,0,0|2,0,0]=3 60 B7R0.8 CS(=O)(=O)SCCO RT17795 [0,1,0,0,0,0|1,1,0]=3 61 B7R0.8 CS(=O)(=S)OCCBr RT17807 [0,1,0,0,0,0|2,1,0]=4 62 B7R0.8 CS(=O)(=S)OCCCl RT17794 [0,1,0,0,0,0|2,1,0]=4 63 B7R0.8 CS(=O)(=S)OCCN RT17812 [0,1,0,0,0,0|2,1,0]=4 64 B7R0.8 O=P(O)(O)CCCBr YH27349 [0,1,0,0,0,0|2,0,1]=4 65 B7R0.8 O=P(O)(O)OCCO RT1314 [0,1,0,0,0,0|1,1,1]=4 66 B7R0.8 O=S(=O)([O-])CCCBr LQ5328 [0,1,0,0,0,0|1,0,1]=3 67 B7R0.8 O=S(=O)([O-])CCCO JZ2319 [0,1,0,0,0,0|0,1,1]=3 68 B7R0.8 O=S(=O)([O-])CCCS LT3104 [0,1,0,0,0,0|0,0,1]=2 69 B7R0.8 O=S([O-])(=S)CCC[Br-] RT17834 [0,1,0,0,0,0|1,1,1]=4 70 B7R0.9 CS(=O)(=O)CC(=O)O HL2312 [0,1,0,0,0,0|1,1,1]=4 71 B7R0.9 O=S(=O)(Cl)CC(F)F RT17257 [0,1,0,0,0,0|2,0,0]=3 72 B7R0.11 CCS(=O)(=O)CCO HL1909 [0,1,0,0,0,0|1,1,0]=3 73 B7R0.11 CCSS(=O)(=O)CC HL0355 [0,1,0,0,0,0|3,0,0]=4 74 B7R0.11 O=S(=O)(CCS)O[Na] JZ0482 [0,1,0,0,0,0|0,0,0]=1 75 B7R0.14 O=S(=O)([O-])C(O)CCl LQ3575 [0,1,0,0,0,0|1,0,1]=3 76 B7R1.14 O=S1(=O)CC=CC1 LL0090 [0,0,0,1,0,0|2,0,1]=4 77 B7R1.14 O=S1(=O)CCCC1 JZ0025 [0,0,0,1,0,0|2,0,0]=3 78 B7R1.14 O=S1(=O)CCCN1 CJ3206 [0,0,0,1,0,0|2,0,0]=3 79 B7R1.14 O=S1(=O)CCCO1 RT15692 [0,0,0,1,0,0|1,0,0]=2 80 B7R1.16 O=S1(=O)CC(Br)C1 YH08989 [0,0,0,1,0,0|2,0,0]=3 81 B7R1.26 NS(=O)(=O)C1CC1 YH36782 [0,0,0,1,0,0|2,0,0]=3 82 B7R1.26 O=S(=O)(Cl)C1CC1 YH33895 [0,0,0,1,0,0|2,0,0]=3 83 B4R0.1 CCB(O)O XJ2684 [2,0,0,0,0,0|1,0,1]=4 84 B4R0.1 CCC(=O)Cl YH19012 [2,0,0,0,0,0|2,0,0]=4 85 B4R0.1 CCC(=O)[O-] HL1636 [2,0,0,0,0,0|1,0,1]=4 86 B4R0.1 CCC(=O)[O-] LQ1030 [2,0,0,0,0,0|1,0,1]=4 87 B4R0.1 NCC(=O)O JZ0518 [2,0,0,0,0,0|2,0,0]=4 88 B4R0.1 NCC(=O)O LQ3009 [2,0,0,0,0,0|2,0,0]=4 89 B4R0.1 O=C(O)CBr LL0143 [2,0,0,0,0,0|2,0,0]=4 90 B4R0.1 O=C(O)CF LT5771 [2,0,0,0,0,0|2,0,0]=4 91 B4R0.1 O=C([O-])CS HL2967 [2,0,0,0,0,0|1,0,1]=4 92 B4R0.1 O=C([O-])CS LQ1436 [2,0,0,0,0,0|1,0,1]=4 93 B4R0.1 O=C([O-])CS XJ0675 [2,0,0,0,0,0|1,0,1]=4 94 B4R0.1 O=C([O-])CS XJ6033 [2,0,0,0,0,0|1,0,1]=4 95 B4R0.2 CCCCS LL0387 [2,0,0,0,0,0|2,0,0]=4 96 B4R0.2 OCCCBr HL0249 [2,0,0,0,0,0|2,0,0]=4 97 B4R0.2 OCCCI HL0254 [2,0,0,0,0,0|2,0,0]=4 98 B4R0.2 OCCCO XJ0879 [2,0,0,0,0,0|1,1,0]=4 99 B4R0.2 SCCCS LL0388 [2,0,0,0,0,0|1,1,0]=4 100 B4R0.3 CS(=O)(=O)Cl RT17773 [2,0,0,0,0,0|1,0,0]=3 101 B4R0.3 CS(=O)(=O)F CJ2463 [2,0,0,0,0,0|1,0,0]=3 102 B4R0.3 CS(=O)(=O)[O-] LL1481 [2,0,0,0,0,0|0,0,1]=3 103 B4R0.3 CS(C)(=O)=S YH20749 [2,0,0,0,0,0|1,1,0]=4 104 B4R0.3 CS(N)(=O)=O YH53906 [2,0,0,0,0,0|1,0,0]=3 105 B4R0.3 NS(=O)(=O)O LT4073 [2,0,0,0,0,0|1,0,0]=3 106 B4R0.3 O=S(=O)(O)O RT4964 [2,0,0,0,0,0|0,1,0]=3 107 B4R0.3 O=S(=O)(O)O RT4966 [2,0,0,0,0,0|0,1,0]=3 108 B4R0.3 O=S(=O)(O)O YH20408 [2,0,0,0,0,0|0,1,0]=3 109 B4R0.3 O=S(=O)([O-])[O-] LT3692 [2,0,0,0,0,0|0,1,1]=4 110 B4R0.3 O=S(=O)([O-])[O-] XJ5219 [2,0,0,0,0,0|0,1,1]=4 111 B4R0.3 O=S(O)(O)=S YH18531 [2,0,0,0,0,0|0,0,2]=4 112 B6R0.1 C(Cl)CC(=O)OC LT5092 [1,1,0,0,0,0|2,0,0]=4 113 B6R0.1 CCCC(=O)OC XJ1144 [1,1,0,0,0,0|2,0,0]=4 114 B6R0.1 COC(=O)CCN LT4189 [1,1,0,0,0,0|2,0,0]=4 115 B6R0.1 COC(=O)CCS JZ2165 [1,1,0,0,0,0|1,0,0]=3 116 B6R0.2 CC(Br)CC(=O)O JZ2085 [1,1,0,0,0,0|2,0,0]=4 117 B6R0.2 CC(C)CC(=O)O XJ0871 [1,1,0,0,0,0|2,0,0]=4 118 B6R0.2 CC(N)CC(=O)O JZ1398 [1,1,0,0,0,0|2,0,0]=4 119 B6R0.2 CC(O)CC(=O)O LL0657 [1,1,0,0,0,0|1,1,0]=4 120 B6R0.2 C[C@@H](N)CC(=O)O HL2631 [1,1,0,0,0,0|2,0,0]=4 121 B6R0.2 C[C@H](N)CC(=O)O HL2630 [1,1,0,0,0,0|2,0,0]=4 122 B6R0.2 C[C@H](N)CC(=O)O LQ5428 [1,1,0,0,0,0|2,0,0]=4 123 B6R0.2 C[C@H](N)CC(=O)O YH57972 [1,1,0,0,0,0|2,0,0]=4 124 B6R0.2 C[C@H](N)CC(=O)O YH66623 [1,1,0,0,0,0|2,0,0]=4 125 B6R0.3 CC(CBr)C(=O)O RT17689 [1,1,0,0,0,0|2,0,0]=4 126 B6R0.3 CC(CN)C(=O)O JZ1399 [1,1,0,0,0,0|2,0,0]=4 127 B6R0.3 CC(CN)C(=O)O RT5016 [1,1,0,0,0,0|2,0,0]=4 128 B6R0.3 CC(CN)C(=O)O YH46231 [1,1,0,0,0,0|2,0,0]=4 129 B6R0.3 CC(CO)C(=O)O RT16856 [1,1,0,0,0,0|1,1,0]=4 130 B6R0.3 CCC(Cl)C(=O)O HL2688 [1,1,0,0,0,0|2,0,0]=4 131 B6R0.3 CCC(N)C(=O)O JZ1396 [1,1,0,0,0,0|2,0,0]=4 132 B6R0.3 CCC(N)C(=O)O JZ1397 [1,1,0,0,0,0|2,0,0]=4 133 B6R0.3 CC[C@@H](Br)C(=O)O RT0003 [1,1,0,0,0,0|2,0,0]=4 134 B6R0.3 CC[C@@H](C)C(=O)O RT0213 [1,1,0,0,0,0|2,0,0]=4 135 B6R0.3 CC[C@@H](N)C(=O)O JZ1364 [1,1,0,0,0,0|2,0,0]=4 136 B6R0.3 NC(CCl)C(=O)O RT4761 [1,1,0,0,0,0|2,0,0]=4 137 B6R0.3 NC(CO)C(=O)O JZ1426 [1,1,0,0,0,0|1,1,0]=4 138 B6R0.3 NCC(N)C(=O)O HL1942 [1,1,0,0,0,0|2,0,0]=4 139 B6R0.3 NC[C@H](O)C(=O)O LX3228 [1,1,0,0,0,0|2,0,0]=4 140 B6R0.3 N[C@@H](CO)C(=O)O JZ0405 [1,1,0,0,0,0|1,1,0]=4 141 B6R0.3 N[C@@H](CS)C(=O)O JZ0515 [1,1,0,0,0,0|1,0,0]=3 142 B6R0.3 N[C@@H](CS)C(=O)O JZ0516 [1,1,0,0,0,0|1,0,0]=3 143 B6R0.3 N[C@@H](CS)C(=O)O JZ1611 [1,1,0,0,0,0|1,0,0]=3 144 B6R0.3 N[C@H](CO)C(=O)O JZ1445 [1,1,0,0,0,0|1,1,0]=4 145 B6R0.3 N[C@H](CS)C(=O)O JZ1381 [1,1,0,0,0,0|1,0,0]=3 146 B6R0.3 N[C@H](CS)C(=O)O JZ1382 [1,1,0,0,0,0|1,0,0]=3 147 B6R0.3 N[C@H](CS)C(=O)O JZ1384 [1,1,0,0,0,0|1,0,0]=3 148 B6R0.3 O=C(O)C(O)CCl RT1118 [1,1,0,0,0,0|2,0,0]=4 149 B6R0.3 O=C(O)C(O)CS RT17775 [1,1,0,0,0,0|1,0,0]=3 150 B6R0.3 [C@H](N)(CC)C(=O)O LX2077 [1,1,0,0,0,0|2,0,0]=4 151 B6R0.4 C=CCCC(=O)O YH08846 [1,1,0,0,0,0|2,0,0]=4 152 B6R0.4 COCCC(=O)O LQ2190 [1,1,0,0,0,0|1,1,0]=4 153 B6R0.4 CSCCC(=O)Cl XJ3231 [1,1,0,0,0,0|2,0,0]=4 154 B6R0.4 CSCCC(C)=O LT2666 [1,1,0,0,0,0|2,0,0]=4 155 B6R0.4 NCCCC(=O)O CJ3094 [1,1,0,0,0,0|2,0,0]=4 156 B6R0.4 O=C(O)CCCBr JZ2086 [1,1,0,0,0,0|2,0,0]=4 157 B6R0.4 O=C(O)CCCS RT19786 [1,1,0,0,0,0|1,0,0]=3 158 B6R0.7 CC(C)S(=O)(=O)Cl JZ3445 [1,1,0,0,0,0|1,0,0]=3 159 B6R0.7 CC(C)S(=O)(=O)[O-] LT6614 [1,1,0,0,0,0|0,0,1]=3 160 B6R0.7 CN(C)S(=O)(=O)Cl XJ3857 [1,1,0,0,0,0|2,0,0]=4 161 B6R0.7 CN(C)S(N)(=O)=O RT0021 [1,1,0,0,0,0|2,0,0]=4 162 B6R0.7 N=C(N)S(=O)(=O)O RT17762 [1,1,0,0,0,0|1,0,1]=4 163 B6R0.8 CCS(=O)(=O)CC LQ1119 [1,1,0,0,0,0|1,0,0]=3 164 B6R0.8 CCS(=O)(=O)OC LT2073 [1,1,0,0,0,0|0,0,0]=2 165 B6R0.8 COS(=O)(=O)OC LL0089 [1,1,0,0,0,0|1,0,0]=3 166 B8R0.21 C#CCCOS(C)(=O)=O RT17776 [0,2,0,0,0,0|2,0,0]=4 167 B8R0.21 C#CCCSS(C)(=O)=O RT17786 [0,2,0,0,0,0|2,0,0]=4 168 B8R0.21 CCCCOS(C)(=O)=O YH65079 [0,2,0,0,0,0|2,0,0]=4 169 B8R0.21 CCCCSS(C)(=O)=O RT17820 [0,2,0,0,0,0|2,0,0]=4 170 B8R0.21 O=S(=O)([O-])CCCCO RT15807 [0,2,0,0,0,0|0,1,1]=4 171 B8R0.29 CC(O)COS(C)(=O)=O RT1361 [0,2,0,0,0,0|1,1,0]=4 172 B8R0.29 C[C@@H](O)COS(C)(=O)=O RT0045 [0,2,0,0,0,0|1,1,0]=4 173 B8R0.29 C[C@@H](O)COS(C)(=O)=O RT0046 [0,2,0,0,0,0|1,1,0]=4 174 B8R0.33 CC(C)(C)CS(N)(=O)=O RT4718 [0,2,0,0,0,0|2,0,0]=4 175 B8R0.33 C[Si](C)(C)CS(=O)(=O)O JZ3368 [0,2,0,0,0,0|1,1,0]=4 176 B8R0.33 O=S(=O)(O)CS(=O)(=O)O XJ0869 [0,2,0,0,0,0|1,1,0]=4 177 B8R0.30 O=S(=O)(CCS)CCS RT19789 [0,2,0,0,0,0|0,1,0]=3 178 B6R1.2 O=C1CCCO1 YH98377 [1,0,0,1,0,0|2,0,0]=4 179 B6R1.2 O=C1CCSC1 JZ1778 [1,0,0,1,0,0|2,0,0]=4 180 B6R1.2 O[C@@H]1CCSC1 LT5798 [1,0,0,1,0,0|2,0,0]=4 181 B6R1.2 O[C@H]1CCSC1 LT5717 [1,0,0,1,0,0|2,0,0]=4 182 B6R1.5 CC1CC(=O)O1 HL2455 [1,0,0,1,0,0|2,0,0]=4 183 B6R1.11 O=C(O)C1CO1 LX3011 [1,0,0,1,0,0|1,1,0]=4 184 B8R1.51 CC1COS(=O)(=O)O1 RT15608 [0,1,0,1,0,0|1,0,0]=3 185 B8R1.51 C[C@@H]1COS(=O)(=O)O1 RT15566 [0,1,0,1,0,0|1,0,0]=3 186 B8R1.51 NC1C=CS(=O)(=O)C1 RT4665 [0,1,0,1,0,0|2,0,0]=4 187 B8R1.72 O=S1(=O)CCCCO1 HL0926 [0,1,0,1,0,0|1,0,0]=3 188 B8R1.72 O=S1(=O)CCNCC1 XJ5849 [0,1,0,1,0,0|2,0,0]=4 189 B8R1.72 O=S1(=O)CCNCC1 YH58761 [0,1,0,1,0,0|2,0,0]=4 190 B8R1.72 O=S1(=O)CCOCC1 HL1362 [0,1,0,1,0,0|1,1,0]=4 191 B8R1.70 CC1(S(N)(=O)=O)CC1 YH65872 [0,1,0,1,0,0|2,0,0]=4