0 B10R1.66 CC(=O)OCC1=CC=CO1 9970 [0,0,0,0,0,0|0,0,0]=0 1 B10R1.66 O=C(O)CCc1cccs1 23928 [0,0,0,0,0,0|2,1,0]=3 2 B10R1.66 O=C(O)\C=C\C1=CC=CO1 6950 [0,0,0,0,0,0|2,0,1]=3 3 B10R1.66 O=C(O)\C=C\C1=CC=CS1 22898 [0,0,0,0,0,0|2,1,1]=4 4 B9R1.12 O=C\C=C\C1=CC=CO1 6949 [1,0,0,0,0,0|1,0,1]=3 5 B11R1.25 COC(=O)CCC1=CC=CS1 16785 [0,1,0,0,0,0|1,1,0]=3 6 B11R1.35 C[C@@H](NC1=CC=CO1)C(=O)O 29837 [0,1,0,0,0,0|3,0,0]=4 7 B11R1.35 C[C@H](NC1=CC=CO1)C(=O)O 29836 [0,1,0,0,0,0|3,0,0]=4 8 B11R1.35 NC(CC1=CC=CS1)C(=O)O 34969 [0,1,0,0,0,0|2,1,0]=4 9 B11R1.35 N[C@@H](CC1=CC=CS1)C(=O)O 18715 [0,1,0,0,0,0|2,1,0]=4 10 B11R1.35 N[C@H](CC1=CC=CS1)C(=O)O 18712 [0,1,0,0,0,0|2,1,0]=4 11 B9R0.2 C\C=C\C=C\COC(C)=O 13748 [0,0,1,0,0,0|1,0,0]=2 12 B11R2.36 CC1=CC2=C(C=C1)OC=C2 28016 [0,0,0,1,0,0|2,0,1]=4 13 B9R1.13 CC(=O)NC1=CC=CS1 5216 [0,0,0,0,1,0|1,1,0]=3 14 B9R1.13 CC(=O)NC1=NC=CS1 35618 [0,0,0,0,1,0|2,1,0]=4 15 B9R1.13 CC(N)CC1=CC=CS1 24782 [0,0,0,0,1,0|1,1,1]=4 16 B9R1.13 O=C(Cl)CC1=CC=CS1 5578 [0,0,0,0,1,0|1,1,0]=3 17 B9R1.13 O=C(O)CC1=CC=CO1 17310 [0,0,0,0,1,0|1,0,0]=2 18 B9R1.13 O=C(O)CC1=CC=CS1 5168 [0,0,0,0,1,0|1,1,0]=3 19 B9R1.13 O=C(O)CC1=CSC=C1 5586 [0,0,0,0,1,0|3,0,0]=4 20 B9R1.13 O=C(O)CC1=NC=CN1 18001 [0,0,0,0,1,0|3,0,0]=4 21 B11R1.91 CC(=O)COC1=CC=CC=C1 20265 [0,0,0,0,0,1|3,0,0]=4 22 B11R1.91 CC(=O)NCC1=CC=CC=C1 19722 [0,0,0,0,0,1|2,0,0]=3 23 B11R1.91 CC(=O)NCC1=CC=CN=C1 13219 [0,0,0,0,0,1|2,0,0]=3 24 B11R1.91 CC(=O)NNC1=CC=CC=C1 7620 [0,0,0,0,0,1|3,0,0]=4 25 B11R1.91 CC(=O)OCC1=CC=NC=C1 1302 [0,0,0,0,0,1|1,0,0]=2 26 B11R1.91 NC(=O)OCC1=CC=CC=C1 12421 [0,0,0,0,0,1|2,0,0]=3 27 B11R1.91 O=C(Cl)CCC1=CC=CC=C1 9173 [0,0,0,0,0,1|3,0,0]=4 28 B11R1.91 O=C(Cl)OCC1=CC=CC=C1 12079 [0,0,0,0,0,1|2,0,0]=3 29 B11R1.91 O=C(O)CCC1=CC=CC=C1 8185 [0,0,0,0,0,1|3,0,0]=4 30 B11R1.91 O=C(O)CCC1=CC=CN=C1 8701 [0,0,0,0,0,1|3,0,0]=4 31 B11R1.172 O=C(O)CCCC1=CC=CS1 34947 [0,0,0,0,0,1|2,1,0]=4 32 B8R1.8 CNCC1=CC=CS1 22897 [2,0,0,0,0,0|1,1,0]=4 33 B8R1.8 Cl[Mg]CC1=CC=CO1 2072 [2,0,0,0,0,0|2,0,0]=4 34 B8R1.8 O=CCC1=CC=NO1 24239 [2,0,0,0,0,0|1,0,0]=3 35 B8R1.8 O=CCC1=NOC=C1 24240 [2,0,0,0,0,0|2,0,0]=4 36 B10R1.11 CCOC(=O)C1=CC=CO1 7087 [1,1,0,0,0,0|0,0,2]=4 37 B10R1.21 CCCCCC1=CC=CO1 7059 [1,1,0,0,0,0|1,0,1]=4 38 B10R1.23 NC(C(=O)O)C1=CC=CO1 35017 [0,1,0,0,1,0|1,0,0]=3 39 B10R1.23 N[C@@H](C(=O)O)C1=CC=CS1 29908 [0,1,0,0,1,0|1,1,0]=4 40 B10R1.23 N[C@H](C(=O)O)C1=CC=CS1 29907 [0,1,0,0,1,0|1,1,0]=4 41 B10R1.23 O=C(O)C(O)C1=CC=CS1 23764 [0,1,0,0,1,0|1,1,0]=4 42 B10R1.64 CN1C=CC=C1CC(=O)O 15041 [0,1,0,0,1,0|2,0,0]=4 43 B12R1.21 CC(=O)CCC1=CC=C(O)C=C1 21102 [0,1,0,0,0,1|2,0,0]=4 44 B12R1.27 C=CC(=O)OCC1=CC=CC=C1 23442 [0,1,0,0,0,1|1,0,1]=4 45 B12R1.27 COC(=O)CCC1=CC=CC=C1 18417 [0,1,0,0,0,1|2,0,0]=4 46 B12R1.27 NCC(=O)OCC1=CC=CC=C1 11141 [0,1,0,0,0,1|1,0,0]=3 47 B12R1.27 NNC(=O)OCC1=CC=CC=C1 13705 [0,1,0,0,0,1|2,0,0]=4 48 B12R1.27 O=C(CBr)OCC1=CC=CC=C1 7461 [0,1,0,0,0,1|1,0,0]=3 49 B12R1.27 O=C(CCl)NCC1=CC=CC=C1 12461 [0,1,0,0,0,1|2,0,0]=4 50 B12R1.27 O=C(CCl)OCC1=CC=CC=C1 22780 [0,1,0,0,0,1|1,0,0]=3 51 B12R1.27 O=C(NO)OCC1=CC=CC=C1 22874 [0,1,0,0,0,1|2,0,0]=4 52 B12R1.107 CC(=O)NC(C)C1=CC=CC=C1 25350 [0,1,0,0,0,1|2,0,0]=4 53 B12R1.107 CC(=O)NC(C)c1ccccc1 28161 [0,1,0,0,0,1|2,0,0]=4 54 B12R1.130 CC(=O)OCCC1=C(C)N=CS1 9936 [0,1,0,0,0,1|1,1,0]=4 55 B12R1.15 COC(=O)CC(=O)C1=CC=CO1 18772 [0,2,0,0,0,0|1,0,1]=4 56 B10R1.61 CC(=O)C1=C(O)C=CC=C1 23010 [0,0,1,1,0,0|1,0,1]=4 57 B10R1.113 CC(=O)C1=CC(O)=CC=C1 3284 [0,0,1,1,0,0|1,0,1]=4 58 B10R2.7 C1=CC2=C(CCNC2)O1 33741 [1,0,0,1,0,0|2,0,0]=4 59 B10R2.7 C1=CC2=C(CNCC2)O1 33740 [1,0,0,1,0,0|1,0,1]=4 60 B10R2.32 O=C1CCC2=C1C=CS2 18363 [1,0,0,1,0,0|1,1,0]=4 61 B12R2.24 O=C1CC2=CC=CC=C2CO1 22155 [0,0,0,1,0,1|1,0,0]=3 62 B12R2.24 O=C1CCC2=CC=CC=C2C1 17934 [0,0,0,1,0,1|2,0,0]=4 63 B8R1.7 CC(=O)C1=CC=CN1 20915 [0,0,0,0,2,0|1,0,0]=3 64 B8R1.7 CC(=O)C1=CC=CO1 6939 [0,0,0,0,2,0|0,0,0]=2 65 B8R1.7 CC(=O)C1=CC=CS1 5172 [0,0,0,0,2,0|0,1,0]=3 66 B8R1.7 CC(=O)C1=CNC=C1 22508 [0,0,0,0,2,0|2,0,0]=4 67 B8R1.7 CC(=O)C1=CNC=N1 12484 [0,0,0,0,2,0|2,0,0]=4 68 B8R1.7 CC(=O)C1=CSC=C1 5220 [0,0,0,0,2,0|2,0,0]=4 69 B8R1.7 CC(=O)C1=NC=CO1 23008 [0,0,0,0,2,0|1,0,0]=3 70 B8R1.7 CC(=O)C1=NC=CS1 9940 [0,0,0,0,2,0|1,1,0]=4 71 B8R1.7 CC(=O)N1C=CC=N1 13397 [0,0,0,0,2,0|2,0,0]=4 72 B8R1.7 CC(C)=C1C=CC=C1 35011 [0,0,0,0,2,0|2,0,0]=4 73 B8R1.7 O=C(Cl)C1=CC=CO1 19997 [0,0,0,0,2,0|1,0,0]=3 74 B8R1.7 O=C(Cl)C1=CC=CS1 5166 [0,0,0,0,2,0|1,1,0]=4 75 B8R1.7 O=C(O)C1=CC=CN1 15698 [0,0,0,0,2,0|2,0,0]=4 76 B8R1.7 O=C(O)C1=CC=CO1 6946 [0,0,0,0,2,0|1,0,0]=3 77 B8R1.7 O=C(O)C1=CC=CS1 5157 [0,0,0,0,2,0|1,1,0]=4 78 B8R1.7 O=C(O)C1=CC=NO1 8643 [0,0,0,0,2,0|2,0,0]=4 79 B8R1.7 O=C([O-])C1=CC=CS1 32366 [0,0,0,0,2,0|1,1,0]=4 80 B10R1.17 C=COCC1=CC=CC=C1 36172 [1,0,0,0,0,1|1,0,1]=4 81 B12R1.252 CC(=O)CCCC1=CC=CC=C1 23541 [0,0,0,0,0,2|2,0,0]=4 82 B12R1.252 CC(=O)COCC1=CC=CC=C1 16411 [0,0,0,0,0,2|1,0,0]=3 83 B12R1.252 CC(=O)NCCC1=CC=CC=C1 18566 [0,0,0,0,0,2|2,0,0]=4 84 B12R1.252 NC(=O)NOCC1=CC=CC=C1 19804 [0,0,0,0,0,2|2,0,0]=4 85 B12R1.252 O=C(Cl)COCC1=CC=CC=C1 14437 [0,0,0,0,0,2|2,0,0]=4 86 B12R1.252 O=C(O)COCC1=CC=CC=C1 28933 [0,0,0,0,0,2|2,0,0]=4