0 B6R1.2 C1CC(=O)OC1 LS40356 [0,0,0,0,0,0|0,0,0]=0 1 B6R1.2 C1CNCC1=O LS20898 [0,0,0,0,0,0|2,0,0]=2 2 B6R1.2 C1CNCC1N LS20700 [0,0,0,0,0,0|3,0,1]=4 3 B6R1.2 C1CNC[C@@H]1O LS30060 [0,0,0,0,0,0|2,0,2]=4 4 B6R1.2 C1CNC[C@@H]1O LS30061 [0,0,0,0,0,0|2,0,2]=4 5 B6R1.2 C1CNC[C@H]1N LS30070 [0,0,0,0,0,0|3,0,1]=4 6 B6R1.2 C1COCC1=O LS21051 [0,0,0,0,0,0|2,0,0]=2 7 B6R1.2 C1COCC1O LS21045 [0,0,0,0,0,0|2,0,2]=4 8 B6R1.2 C1COC[C@@H]1N LS30001 [0,0,0,0,0,0|3,0,1]=4 9 B6R1.2 C1COC[C@@H]1O LS30063 [0,0,0,0,0,0|2,0,2]=4 10 B6R1.2 C1COC[C@H]1O LS30020 [0,0,0,0,0,0|2,0,2]=4 11 B6R1.2 C1COC[C@H]1O LS30064 [0,0,0,0,0,0|2,0,2]=4 12 B6R1.2 C1CSCC1=O LS40268 [0,0,0,0,0,0|2,0,0]=2 13 B6R1.2 CC1=NCCC1 LS20850 [0,0,0,0,0,0|2,0,0]=2 14 B6R1.2 c1coc(=O)o1 LS40378 [0,0,0,0,0,0|1,0,2]=3 15 B5R1.1 C1C=CCN1 LS20566 [1,0,0,0,0,0|2,0,0]=3 16 B5R1.1 c1cnoc1 LS21145 [1,0,0,0,0,0|1,0,2]=4 17 B7R1.1 C1CCC(C1)C=O LS41696 [0,1,0,0,0,0|1,0,1]=3 18 B7R1.1 C1C[C@@H](OC1)CN LS30245 [0,1,0,0,0,0|1,0,1]=3 19 B7R1.1 C1C[C@H](OC1)CN LS30244 [0,1,0,0,0,0|1,0,1]=3 20 B7R1.2 C1C(OC(=O)O1)F LS40377 [0,1,0,0,0,0|1,0,0]=2 21 B7R1.2 C1CC(=O)CC1=O LS41637 [0,1,0,0,0,0|1,0,1]=3 22 B7R1.2 C1[C@@H](CNC1=O)O LS30539 [0,1,0,0,0,0|1,0,0]=2 23 B7R1.2 C1[C@@H](COC1=O)O LS30540 [0,1,0,0,0,0|0,0,0]=1 24 B7R1.2 C[C@@H]1COC(=O)O1 LS30247 [0,1,0,0,0,0|1,0,0]=2 25 B7R1.2 C[C@H]1COC(=O)O1 LS30246 [0,1,0,0,0,0|1,0,0]=2 26 B7R1.4 C1COC(=O)C1Br LS40518 [0,1,0,0,0,0|0,0,0]=1 27 B7R1.14 C1C=CS(=O)(=O)O1 LS40134 [0,1,0,0,0,0|1,0,2]=4 28 B7R1.14 C1COS(=O)(=O)C1 LS40762 [0,1,0,0,0,0|1,0,0]=2 29 B5R0.1 B(CCC)(O)O LS11148 [0,0,1,0,0,0|1,0,1]=3 30 B5R0.1 C(C#N)C(=O)N LS41191 [0,0,1,0,0,0|2,0,1]=4 31 B5R0.1 C(CCl)C(=O)Cl LS40026 [0,0,1,0,0,0|2,0,0]=3 32 B5R0.1 C(CO)C(=O)O LS40008 [0,0,1,0,0,0|1,0,0]=2 33 B5R0.1 C(CO)[N+](=O)[O-] LS40399 [0,0,1,0,0,0|2,0,1]=4 34 B5R0.1 CC#CC(=O)O LS40078 [0,0,1,0,0,0|0,0,2]=3 35 B5R0.1 CCC[C@@H](C)O LS30259 [0,0,1,0,0,0|1,0,1]=3 36 B5R0.1 CCC[C@H](C)O LS30258 [0,0,1,0,0,0|1,0,1]=3 37 B5R0.2 C(CC#N)CCl LS40416 [0,0,1,0,0,0|2,0,1]=4 38 B5R0.2 C(CCBr)CBr LS40910 [0,0,1,0,0,0|2,0,1]=4 39 B5R0.2 C(CCF)CF LS40665 [0,0,1,0,0,0|2,0,1]=4 40 B5R0.2 C(CCF)CO LS40657 [0,0,1,0,0,0|1,0,1]=3 41 B5R0.2 C=CCCCBr LS20766 [0,0,1,0,0,0|2,0,0]=3 42 B5R0.2 COCCCBr LS40222 [0,0,1,0,0,0|3,0,0]=4 43 B5R0.3 C(C(=O)CO)O LS41177 [0,0,1,0,0,0|3,0,0]=4 44 B5R0.3 COC(=O)C#C LS40367 [0,0,1,0,0,0|0,0,2]=3 45 B5R0.3 COC(=O)CBr LS40562 [0,0,1,0,0,0|1,0,0]=2 46 B5R0.3 COC(=O)CF LS40581 [0,0,1,0,0,0|1,0,0]=2 47 B5R1.2 C1C(=O)CO1 LS41911 [0,0,0,0,1,0|1,0,0]=2 48 B5R1.2 C1C(=O)CS1 LS40394 [0,0,0,0,1,0|1,0,0]=2 49 B5R1.2 C1C(CN1)O LS40392 [0,0,0,0,1,0|1,0,2]=4 50 B5R1.2 C1C(CO1)I LS41126 [0,0,0,0,1,0|2,0,1]=4 51 B5R1.2 C1CC(=O)C1 LS40231 [0,0,0,0,1,0|0,0,0]=1 52 B7R1.3 C1CC(=O)CNC1 LS20136 [0,0,0,0,0,1|1,0,0]=2 53 B7R1.3 C1CC(=O)CNC1 LS20876 [0,0,0,0,0,1|1,0,0]=2 54 B7R1.3 C1CC(CNC1)O LS20687 [0,0,0,0,0,1|1,0,2]=4 55 B7R1.3 C1CCN(CC1)N LS20693 [0,0,0,0,0,1|3,0,0]=4 56 B7R1.3 C1CCN(CC1)N LS20694 [0,0,0,0,0,1|3,0,0]=4 57 B7R1.3 C1CCS(=O)CC1 LS40520 [0,0,0,0,0,1|2,0,0]=3 58 B7R1.3 C1CNC(=O)CN1 LS20789 [0,0,0,0,0,1|1,0,0]=2 59 B7R1.3 C1CNCCC1Br LS20253 [0,0,0,0,0,1|2,0,1]=4 60 B7R1.3 C1CNCCC1N LS20678 [0,0,0,0,0,1|2,0,1]=4 61 B7R1.3 C1CNCCC1N LS20903 [0,0,0,0,0,1|2,0,1]=4 62 B7R1.3 C1CNCCC1O LS20318 [0,0,0,0,0,1|1,0,2]=4 63 B7R1.3 C1COC(=O)CO1 LS40469 [0,0,0,0,0,1|0,0,0]=1 64 B7R1.3 C1COCC(=O)N1 LS20467 [0,0,0,0,0,1|1,0,0]=2 65 B7R1.3 C1COCCC1=O LS40242 [0,0,0,0,0,1|1,0,0]=2 66 B7R1.3 C1CSCCC1=O LS40396 [0,0,0,0,0,1|1,0,0]=2 67 B7R1.3 C1C[C@@H](CNC1)N LS30004 [0,0,0,0,0,1|2,0,1]=4 68 B7R1.3 C1C[C@H](CNC1)N LS30290 [0,0,0,0,0,1|2,0,1]=4 69 B7R1.3 CC1CCCCN1 LS21158 [0,0,0,0,0,1|2,0,1]=4 70 B7R1.3 CN1CCNCC1 LS20947 [0,0,0,0,0,1|3,0,0]=4 71 B7R1.3 C[C@@H]1CNCCN1 LS30176 [0,0,0,0,0,1|2,0,1]=4 72 B7R1.3 C[C@@H]1CNCCO1 LS30015 [0,0,0,0,0,1|1,0,1]=3 73 B7R1.3 C[C@@H]1COCCN1 LS30002 [0,0,0,0,0,1|2,0,1]=4 74 B7R1.3 C[C@@H]1COCCN1 LS30011 [0,0,0,0,0,1|2,0,1]=4 75 B7R1.3 C[C@H]1CNCCN1 LS30177 [0,0,0,0,0,1|2,0,1]=4 76 B7R1.3 C[C@H]1CNCCO1 LS30016 [0,0,0,0,0,1|1,0,1]=3 77 B7R1.3 C[C@H]1COCCN1 LS30012 [0,0,0,0,0,1|2,0,1]=4 78 B7R1.3 C[C@H]1COCCN1 LS30156 [0,0,0,0,0,1|2,0,1]=4 79 B4R0.1 B(CC)(O)O LS11146 [1,0,1,0,0,0|1,0,1]=4 80 B4R0.1 C(C(=O)Cl)Br LS40185 [1,0,1,0,0,0|2,0,0]=4 81 B4R0.1 C(C(=O)N)I LS41576 [1,0,1,0,0,0|2,0,0]=4 82 B4R0.1 C(C(=O)[O-])Br LS41065 [1,0,1,0,0,0|1,0,1]=4 83 B4R0.1 CC(=C)CO LS40522 [1,0,1,0,0,0|2,0,0]=4 84 B4R0.1 CC[C@@H](C)O LS30261 [1,0,1,0,0,0|0,0,2]=4 85 B4R0.1 CC[C@H](C)O LS30260 [1,0,1,0,0,0|0,0,2]=4 86 B4R0.2 C(CF)CF LS40664 [1,0,1,0,0,0|2,0,0]=4 87 B4R0.2 C(CN)CBr LS00114 [1,0,1,0,0,0|2,0,0]=4 88 B4R0.2 C(CO)CF LS40656 [1,0,1,0,0,0|1,0,0]=3 89 B4R0.2 C=CCCBr LS20765 [1,0,1,0,0,0|1,0,1]=4 90 B4R0.2 C=CCCO LS40761 [1,0,1,0,0,0|0,0,1]=3 91 B4R0.2 CNCCO LS40382 [1,0,1,0,0,0|1,0,1]=4 92 B4R0.2 COCCBr LS40281 [1,0,1,0,0,0|1,0,1]=4 93 B6R0.1 CCOC(=O)CBr LS40563 [0,1,1,0,0,0|0,0,0]=2 94 B6R0.1 CCOC(=O)CF LS40582 [0,1,1,0,0,0|0,0,0]=2 95 B6R0.1 CCOC(=O)OC LS41158 [0,1,1,0,0,0|0,0,0]=2 96 B6R0.1 COC(=N)CCCl LS40140 [0,1,1,0,0,0|2,0,0]=4 97 B6R0.2 B(CC(C)C)(O)O LS40457 [0,1,1,0,0,0|1,0,1]=4 98 B6R0.2 C[C@@H](CC(=O)O)N LS30205 [0,1,1,0,0,0|0,0,0]=2 99 B6R0.2 C[C@H](CC(=O)O)N LS30206 [0,1,1,0,0,0|0,0,0]=2 100 B6R0.3 B(C(C)CC)(O)O LS11154 [0,1,1,0,0,0|1,0,1]=4 101 B6R0.3 C=C[C@@H](C(=O)O)N LS30533 [0,1,1,0,0,0|0,0,2]=4 102 B6R0.3 CC(=O)N(C)OC LS41178 [0,1,1,0,0,0|2,0,0]=4 103 B6R0.3 CCC(=O)C(=O)O LS41883 [0,1,1,0,0,0|0,0,1]=3 104 B6R0.3 CCC(=O)C(=O)[O-] LS41889 [0,1,1,0,0,0|0,0,2]=4 105 B6R0.3 CCN(C)C(=O)Cl LS40081 [0,1,1,0,0,0|2,0,0]=4 106 B6R0.3 CC[C@@H](C(=O)O)O LS30082 [0,1,1,0,0,0|0,0,0]=2 107 B6R0.4 B(CCCC)(O)O LS11153 [0,1,1,0,0,0|1,0,1]=4 108 B6R0.4 C(CC(=O)Cl)CCl LS40415 [0,1,1,0,0,0|1,0,0]=3 109 B6R0.4 C=CCCC(=O)O LS41473 [0,1,1,0,0,0|0,0,1]=3 110 B6R0.5 CCCS(=O)(=O)Cl LS40243 [0,1,1,0,0,0|1,0,1]=4 111 B6R0.6 C(CCO)CCF LS40658 [0,1,1,0,0,0|1,0,1]=4 112 B6R0.6 C=CCCCCO LS40909 [0,1,1,0,0,0|1,0,0]=3 113 B6R0.6 COCCCCCl LS00136 [0,1,1,0,0,0|1,0,1]=4 114 B6R1.6 C1CC(C1)CBr LS40121 [0,1,0,0,1,0|1,0,1]=4 115 B6R1.6 C1CC(C1)CN LS40614 [0,1,0,0,1,0|1,0,1]=4 116 B6R1.6 C1CC(C1)CN LS40654 [0,1,0,0,1,0|1,0,1]=4 117 B6R1.6 C1CC(C1)CO LS41574 [0,1,0,0,1,0|0,0,2]=4 118 B8R1.2 C1CCC(CC1)C=O LS40273 [0,1,0,0,0,1|1,0,1]=4 119 B8R1.2 C1CCN(CC1)C=O LS20491 [0,1,0,0,0,1|2,0,0]=4 120 B8R1.2 C1CCOC(C1)CO LS20884 [0,1,0,0,0,1|0,0,2]=4 121 B8R1.2 C1CO[C@@H](CN1)CO LS30134 [0,1,0,0,0,1|0,0,2]=4 122 B8R1.3 CN1CCC(=O)CC1 LS20681 [0,1,0,0,0,1|1,0,0]=3 123 B8R1.4 C1CNC(=O)CC1N LS20121 [0,1,0,0,0,1|1,0,0]=3 124 B8R1.4 CN1CCNC(=O)C1 LS21189 [0,1,0,0,0,1|1,0,0]=3 125 B8R1.72 C1CS(=O)(=O)CCN1 LS00030 [0,1,0,0,0,1|2,0,0]=4 126 B8R1.1 C1=CC(=O)O[C@@H]1CO LS30091 [0,2,0,0,0,0|0,0,2]=4 127 B8R1.1 C1[C@@H](OC(=O)N1)CCl LS30235 [0,2,0,0,0,0|1,0,0]=3 128 B8R1.1 C1[C@H](OC(=O)N1)CCl LS30234 [0,2,0,0,0,0|1,0,0]=3 129 B8R1.7 C1CC(OC1)C(=O)O LS21156 [0,2,0,0,0,0|0,0,1]=3 130 B8R1.7 C1C[C@@H](OC1)C(=O)O LS30181 [0,2,0,0,0,0|0,0,1]=3 131 B8R1.7 C1C[C@H](OC1)C(=O)O LS30180 [0,2,0,0,0,0|0,0,1]=3 132 B8R1.50 C1CC(=O)N(C1=O)I LS00001 [0,2,0,0,0,0|1,0,1]=4 133 B8R1.50 C1CC(=O)N(C1=O)O LS00022 [0,2,0,0,0,0|1,0,1]=4 134 B6R1.11 B(C1CC1)(O)O LS00024 [0,0,1,1,0,0|1,0,1]=4 135 B6R1.11 C1CC1C(=O)Cl LS40512 [0,0,1,1,0,0|1,0,0]=3 136 B6R1.11 C1CC1C(=O)N LS40035 [0,0,1,1,0,0|1,0,0]=3 137 B6R1.11 C1CC1C(=O)O LS41647 [0,0,1,1,0,0|0,0,0]=2 138 B4R1.2 CC1=CC1 LS00107 [0,0,0,0,2,0|1,0,1]=4 139 B4R1.2 C[C@@H]1CO1 LS30241 [0,0,0,0,2,0|1,0,1]=4 140 B4R1.2 C[C@H]1CO1 LS30240 [0,0,0,0,2,0|1,0,1]=4