0 B5R0.3 C(C(=O)CO)O LS41177 [0,0,0,0,0,0|0,0,0]=0 1 B5R0.3 C(C(CO)N)O LS41161 [0,0,0,0,0,0|1,0,1]=2 2 B5R0.3 C([C@@H](CCl)O)N LS30231 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.3 C([C@@H](CCl)O)O LS30054 [0,0,0,0,0,0|1,0,2]=3 4 B5R0.3 C([C@@H](CO)O)N LS30120 [0,0,0,0,0,0|1,0,2]=3 5 B5R0.3 C([C@H](CCl)O)O LS30055 [0,0,0,0,0,0|1,0,2]=3 6 B5R0.3 C([C@H](CO)O)N LS30267 [0,0,0,0,0,0|1,0,2]=3 7 B5R0.3 C=C(CBr)CBr LS40790 [0,0,0,0,0,0|3,0,0]=3 8 B5R0.3 C=C(CO)CO LS40793 [0,0,0,0,0,0|1,0,0]=1 9 B5R0.3 CCC(CO)N LS40333 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.3 CC[C@@H](CO)O LS30248 [0,0,0,0,0,0|1,0,2]=3 11 B5R0.3 CC[C@H](CO)O LS30249 [0,0,0,0,0,0|1,0,2]=3 12 B5R0.3 COC(=O)C#C LS40367 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.3 COC(=O)CBr LS40562 [0,0,0,0,0,0|3,0,0]=3 14 B5R0.3 COC(=O)CF LS40581 [0,0,0,0,0,0|3,0,0]=3 15 B4R0.1 B(CC)(O)O LS11146 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 C(C(=O)Cl)Br LS40185 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.1 C(C(=O)N)I LS41576 [1,0,0,0,0,0|2,0,0]=3 18 B4R0.1 C(C(=O)[O-])Br LS41065 [1,0,0,0,0,0|1,0,1]=3 19 B4R0.1 CC(=C)CO LS40522 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.1 CC(=NO)C LS00155 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 CC(CCl)Cl LS40550 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 CC[C@@H](C)O LS30261 [1,0,0,0,0,0|1,0,2]=4 23 B4R0.1 CC[C@H](C)O LS30260 [1,0,0,0,0,0|1,0,2]=4 24 B4R0.1 C[C@@H](CCl)O LS30025 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.1 C[C@@H](CO)Cl LS30257 [1,0,0,0,0,0|1,0,1]=3 26 B4R0.1 C[C@@H](CO)N LS30252 [1,0,0,0,0,0|1,0,1]=3 27 B4R0.1 C[C@@H](CO)O LS30238 [1,0,0,0,0,0|0,0,2]=3 28 B4R0.1 C[C@H](CCl)O LS30026 [1,0,0,0,0,0|1,0,2]=4 29 B4R0.1 C[C@H](CO)Cl LS30085 [1,0,0,0,0,0|1,0,1]=3 30 B4R0.1 C[C@H](CO)N LS30253 [1,0,0,0,0,0|1,0,1]=3 31 B4R0.1 C[C@H](CO)O LS30239 [1,0,0,0,0,0|0,0,2]=3 32 B4R0.2 C(CF)CF LS40664 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.2 C(CN)CBr LS00114 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.2 C(CO)CF LS40656 [1,0,0,0,0,0|1,0,1]=3 35 B4R0.2 C=CCCO LS40761 [1,0,0,0,0,0|1,0,2]=4 36 B4R0.2 CNCCO LS40382 [1,0,0,0,0,0|2,0,1]=4 37 B6R0.1 CCOC(=O)CBr LS40563 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.1 CCOC(=O)CF LS40582 [0,1,0,0,0,0|2,0,0]=3 39 B6R0.1 CCOC(=O)OC LS41158 [0,1,0,0,0,0|3,0,0]=4 40 B6R0.1 CNC(=O)CC#N LS41677 [0,1,0,0,0,0|3,0,0]=4 41 B6R0.3 CCC(=O)C(=O)O LS41883 [0,1,0,0,0,0|1,0,1]=3 42 B6R0.3 CCC(=O)C(=O)[O-] LS41889 [0,1,0,0,0,0|1,0,2]=4 43 B6R0.3 C[C@@H](C(=O)OC)Cl LS30250 [0,1,0,0,0,0|3,0,0]=4 44 B6R1.2 C1CC(=O)OC1 LS40356 [0,0,0,1,0,0|3,0,0]=4 45 B6R1.2 C1CNCC1=O LS20898 [0,0,0,1,0,0|2,0,0]=3 46 B6R1.2 C1COCC1=O LS21051 [0,0,0,1,0,0|1,0,0]=2 47 B6R1.2 C1COCC1O LS21045 [0,0,0,1,0,0|1,0,2]=4 48 B6R1.2 C1COC[C@@H]1N LS30001 [0,0,0,1,0,0|2,0,1]=4 49 B6R1.2 C1COC[C@@H]1O LS30063 [0,0,0,1,0,0|1,0,2]=4 50 B6R1.2 C1COC[C@H]1O LS30020 [0,0,0,1,0,0|1,0,2]=4 51 B6R1.2 C1COC[C@H]1O LS30064 [0,0,0,1,0,0|1,0,2]=4 52 B6R1.2 C1CSCC1=O LS40268 [0,0,0,1,0,0|1,1,0]=3 53 B6R1.6 C1CC(C1)CO LS41574 [0,0,0,1,0,0|2,0,1]=4 54 B6R1.7 CC1(CO1)CCl LS40232 [0,0,0,1,0,0|2,0,1]=4 55 B3R0.1 C(CCl)N LS40418 [2,0,0,0,0,0|2,0,0]=4 56 B3R0.1 C(CF)O LS40655 [2,0,0,0,0,0|1,0,0]=3 57 B3R0.1 C(CO)N LS41686 [2,0,0,0,0,0|1,0,0]=3 58 B3R0.2 B(C)(O)O LS11144 [2,0,0,0,0,0|1,0,1]=4 59 B3R0.2 B(O)(O)O LS41322 [2,0,0,0,0,0|1,0,1]=4 60 B3R0.2 BN(C)C LS00132 [2,0,0,0,0,0|2,0,0]=4 61 B3R0.2 C(=O)(O)[O-] LS60311 [2,0,0,0,0,0|0,0,1]=3 62 B3R0.2 CC(=O)O LS00077 [2,0,0,0,0,0|0,0,0]=2 63 B3R0.2 CC(=O)[O-] LS60288 [2,0,0,0,0,0|0,0,1]=3 64 B3R0.2 CC(=O)[O-] LS60289 [2,0,0,0,0,0|0,0,1]=3 65 B3R0.2 CC(=O)[O-] LS60314 [2,0,0,0,0,0|0,0,1]=3 66 B3R0.2 CC(C)[O-] LS60292 [2,0,0,0,0,0|0,0,2]=4 67 B3R0.2 CN(C)C LS41629 [2,0,0,0,0,0|2,0,0]=4 68 B3R0.2 CP(C)C LS41013 [2,0,0,0,0,0|2,0,0]=4 69 B3R0.2 OP(O)[O-] LS00064 [2,0,0,0,0,0|1,0,1]=4 70 B5R0.1 C(C#N)C(=O)N LS41191 [1,1,0,0,0,0|2,0,0]=4 71 B5R0.1 C(CCl)C(=O)Cl LS40026 [1,1,0,0,0,0|2,0,0]=4 72 B5R0.1 C(CO)C(=O)O LS40008 [1,1,0,0,0,0|0,0,0]=2 73 B5R0.1 C(CO)[N+](=O)[O-] LS40399 [1,1,0,0,0,0|1,0,1]=4 74 B5R0.1 CC#CC(=O)O LS40078 [1,1,0,0,0,0|1,0,1]=4 75 B5R0.1 CC(CCO)N LS41893 [1,1,0,0,0,0|1,0,1]=4 76 B5R0.1 C[C@@H](CCO)N LS30207 [1,1,0,0,0,0|1,0,1]=4 77 B5R0.1 C[C@H](CCO)N LS30127 [1,1,0,0,0,0|1,0,1]=4 78 B5R0.4 CC(C)(C)CO LS40233 [1,1,0,0,0,0|1,0,1]=4 79 B5R0.4 CC(CO)(F)F LS41182 [1,1,0,0,0,0|1,0,1]=4 80 B5R0.5 B(C(=C)C)(O)O LS11152 [1,1,0,0,0,0|2,0,0]=4 81 B5R0.5 C(=O)(C(=O)[O-])O LS41479 [1,1,0,0,0,0|0,0,2]=4 82 B5R0.5 CC(=O)C(=O)O LS41153 [1,1,0,0,0,0|0,0,1]=3 83 B5R0.5 CC(=O)C(=O)[O-] LS41154 [1,1,0,0,0,0|0,0,2]=4 84 B5R0.5 CC(=O)C(=O)[O-] LS41155 [1,1,0,0,0,0|0,0,2]=4 85 B5R0.5 CC(=O)C(=O)[O-] LS41156 [1,1,0,0,0,0|0,0,2]=4 86 B5R0.5 CC(=O)C(=O)[O-] LS41157 [1,1,0,0,0,0|0,0,2]=4 87 B5R0.5 CC(C(=O)O)Br LS40410 [1,1,0,0,0,0|1,0,0]=3 88 B5R0.5 C[C@@H](C(=O)O)Br LS30293 [1,1,0,0,0,0|1,0,0]=3 89 B5R0.5 C[C@@H](C(=O)O)Cl LS30117 [1,1,0,0,0,0|1,0,0]=3 90 B5R0.2 C(CCF)CO LS40657 [1,1,0,0,0,0|1,0,1]=4 91 B5R0.2 C(\C=C/CCl)Cl LS30130 [1,1,0,0,0,0|2,0,0]=4 92 B5R0.2 C(\C=C\CCl)Cl LS30302 [1,1,0,0,0,0|2,0,0]=4 93 B5R0.2 COCCCBr LS40222 [1,1,0,0,0,0|1,0,1]=4 94 B7R0.2 CC(C)NC(=O)CBr LS40529 [0,2,0,0,0,0|2,0,0]=4 95 B7R0.2 COC(=O)CC(=O)O LS41603 [0,2,0,0,0,0|2,0,0]=4 96 B7R0.2 C[C@@H](CC(=O)OC)O LS30199 [0,2,0,0,0,0|2,0,0]=4 97 B7R0.2 C[C@H](CC(=O)OC)O LS30200 [0,2,0,0,0,0|2,0,0]=4 98 B7R0.5 CCOC(=O)[C@@H](C)O LS30021 [0,2,0,0,0,0|1,0,0]=3 99 B7R0.7 C(NC(=O)NCO)O LS00085 [0,2,0,0,0,0|0,0,0]=2 100 B7R0.7 CCOC(=O)CCCl LS40099 [0,2,0,0,0,0|2,0,0]=4 101 B7R0.10 C(C(C(CO)Br)Br)O LS41719 [0,2,0,0,0,0|1,0,1]=4 102 B7R0.14 C(C(=O)C(F)(F)F)Br LS40114 [0,2,0,0,0,0|2,0,0]=4 103 B7R0.14 CC(C)(C(=O)OC)O LS40349 [0,2,0,0,0,0|2,0,0]=4 104 B7R0.14 CC(C)(C)C(=O)CCl LS40447 [0,2,0,0,0,0|2,0,0]=4 105 B5R1.2 C1C(=O)CO1 LS41911 [1,0,0,1,0,0|0,0,0]=2 106 B5R1.2 C1C(=O)CS1 LS40394 [1,0,0,1,0,0|0,1,0]=3 107 B5R1.2 C1C(CO1)I LS41126 [1,0,0,1,0,0|1,0,1]=4 108 B5R1.2 C1CC(=O)C1 LS40231 [1,0,0,1,0,0|1,0,0]=3 109 B5R1.3 C1[C@@H](O1)CO LS30048 [1,0,0,1,0,0|0,0,2]=4 110 B5R1.3 C1[C@H](O1)CO LS30049 [1,0,0,1,0,0|0,0,2]=4 111 B7R1.2 C1CC(=O)CC1=O LS41637 [0,1,0,1,0,0|1,0,1]=4 112 B7R1.2 C1[C@@H](CNC1=O)O LS30539 [0,1,0,1,0,0|2,0,0]=4 113 B7R1.2 C1[C@@H](COC1=O)O LS30540 [0,1,0,1,0,0|2,0,0]=4 114 B7R1.3 C1CC(=O)CNC1 LS20136 [0,1,0,1,0,0|2,0,0]=4 115 B7R1.3 C1CC(=O)CNC1 LS20876 [0,1,0,1,0,0|2,0,0]=4 116 B7R1.3 C1CNC(=O)CN1 LS20789 [0,1,0,1,0,0|2,0,0]=4 117 B7R1.3 C1COC(=O)CO1 LS40469 [0,1,0,1,0,0|1,0,0]=3 118 B7R1.3 C1COCC(=O)N1 LS20467 [0,1,0,1,0,0|1,0,0]=3 119 B7R1.3 C1COCCC1=O LS40242 [0,1,0,1,0,0|1,0,0]=3 120 B7R1.3 C1CSCCC1=O LS40396 [0,1,0,1,0,0|1,1,0]=4 121 B7R1.4 C1COC(=O)C1Br LS40518 [0,1,0,1,0,0|2,0,0]=4 122 B7R1.25 CC1(COC1)CO LS40343 [0,1,0,1,0,0|1,0,1]=4