0 B10R1.66 CC(=O)OCC1=CC=CO1 F39416 [0,0,0,0,0,0|1,0,0]=1 1 B10R1.66 CC(=S)OCC1=CC=CO1 F46246 [0,0,0,0,0,0|1,1,0]=2 2 B10R1.66 O=C(O)CCC1=CC=CN1 P46404 [0,0,0,0,0,0|2,0,0]=2 3 B10R1.66 O=C(O)CCC1=CC=CO1 F46252 [0,0,0,0,0,0|1,0,0]=1 4 B10R1.66 O=C(O)CCC1=CC=CS1 T46244 [0,0,0,0,0,0|1,1,0]=2 5 B10R1.66 O=C(O)CCC1=NC=CN1 I38399 [0,0,0,0,0,0|3,0,0]=3 6 B10R1.66 O=C(O)CCN1C=CC=N1 P67578 [0,0,0,0,0,0|3,0,0]=3 7 B10R1.66 O=C(O)CCN1C=NC=N1 T62377 [0,0,0,0,0,0|4,0,0]=4 8 B10R1.66 O=C(O)\C=C\C1=CC=CO1 F24145 [0,0,0,0,0,0|1,0,2]=3 9 B10R1.66 O=C(O)\C=C\C1=CC=CS1 T16653 [0,0,0,0,0,0|1,1,2]=4 10 B10R1.66 O=[N+]([O-])\C=C\C1=CC=CO1 N4996 [0,0,0,0,0,0|2,0,2]=4 11 B9R1.12 CCCCC1=CSC=C1 B47048 [1,0,0,0,0,0|2,0,1]=4 12 B9R1.12 CCCCC1=NC=CN1 B43788 [1,0,0,0,0,0|2,0,1]=4 13 B9R1.12 CCOCC1=CC=CO1 E38338 [1,0,0,0,0,0|1,0,1]=3 14 B9R1.12 ICCCC1=CC=CS1 K46278 [1,0,0,0,0,0|1,1,1]=4 15 B9R1.12 O=CC=CC1=CC=CO1 F45509 [1,0,0,0,0,0|0,0,2]=3 16 B9R1.12 O=C\C=C\C1=CC=CO1 F45510 [1,0,0,0,0,0|0,0,2]=3 17 B9R1.12 OCCCC1=CC=CS1 T36724 [1,0,0,0,0,0|0,1,2]=4 18 B11R1.25 COC(=O)CCC1=CC=CN1 M32114 [0,1,0,0,0,0|1,0,0]=2 19 B11R1.35 N[C@@H](CC1=CC=CO1)C(=O)O A46431 [0,1,0,0,0,0|1,0,0]=2 20 B11R1.35 N[C@@H](CC1=CC=CS1)C(=O)O A46422 [0,1,0,0,0,0|1,1,0]=3 21 B11R1.35 N[C@@H](CC1=CN=CS1)C(=O)O A43540 [0,1,0,0,0,0|2,1,0]=4 22 B11R1.35 N[C@@H](CC1=CNC=N1)C(=O)O H60641 [0,1,0,0,0,0|3,0,0]=4 23 B11R1.35 N[C@@H](CC1=CSC=C1)C(=O)O A46423 [0,1,0,0,0,0|3,0,0]=4 24 B11R1.35 N[C@@H](CC1=CSC=N1)C(=O)O A43240 [0,1,0,0,0,0|3,0,0]=4 25 B11R1.35 N[C@H](CC1=CC=CO1)C(=O)O A46430 [0,1,0,0,0,0|1,0,0]=2 26 B11R1.35 N[C@H](CC1=CC=CS1)C(=O)O A46420 [0,1,0,0,0,0|1,1,0]=3 27 B11R1.35 N[C@H](CC1=CN=CN1)C(=O)O A68561 [0,1,0,0,0,0|3,0,0]=4 28 B11R1.77 N[C@H](CC(=O)O)C1=CC=CS1 A46421 [0,1,0,0,0,0|1,1,0]=3 29 B9R0.48 CCOC(=O)CCC(C)=O E36601 [0,0,1,0,0,0|1,0,2]=4 30 B9R1.13 CC(=O)NC1=CSC=C1 T43173 [0,0,0,0,1,0|3,0,0]=4 31 B9R1.13 O=C(Cl)CC1=CC=CS1 T39261 [0,0,0,0,1,0|1,1,0]=3 32 B9R1.13 O=C(O)CC1=CC=CO1 F42944 [0,0,0,0,1,0|1,0,0]=2 33 B9R1.13 O=C(O)CC1=CC=CS1 T12816 [0,0,0,0,1,0|1,1,0]=3 34 B9R1.13 O=C(O)CC1=CSC=C1 T12830 [0,0,0,0,1,0|3,0,0]=4 35 B9R1.13 O=C(O)CC1=NC=CN1 I38240 [0,0,0,0,1,0|3,0,0]=4 36 B9R1.13 O=C(O)CC1=NC=CS1 T15370 [0,0,0,0,1,0|2,1,0]=4 37 B9R1.13 O=C(O)CC1=NNC=C1 P41346 [0,0,0,0,1,0|3,0,0]=4 38 B9R1.13 O=C(O)CN1C=CC=N1 P41032 [0,0,0,0,1,0|3,0,0]=4 39 B11R1.91 CC(=O)NNC1=CC=CC=C1 P69088 [0,0,0,0,0,1|3,0,0]=4 40 B11R1.91 CC(=O)\C=C\C1=CC=CC=C1 P68564 [0,0,0,0,0,1|1,0,2]=4 41 B11R1.91 NC(=O)CSC1=CC=CC=C1 P10024 [0,0,0,0,0,1|3,0,0]=4 42 B11R1.91 NC(=O)OCC1=CC=CC=C1 B37832 [0,0,0,0,0,1|3,0,0]=4 43 B11R1.91 O=C(Cl)CCC1=CC=CC=C1 H52037 [0,0,0,0,0,1|2,0,0]=3 44 B11R1.91 O=C(O)CCC1=CN=NC=C1 P60455 [0,0,0,0,0,1|3,0,0]=4 45 B11R1.91 O=C(O)CCC1=NC=CC=C1 P49281 [0,0,0,0,0,1|2,0,0]=3 46 B11R1.91 O=C(O)CNC1=CC=CC=C1 P68874 [0,0,0,0,0,1|3,0,0]=4 47 B11R1.91 O=C(O)CNC1=CN=CC=C1 P46005 [0,0,0,0,0,1|3,0,0]=4 48 B11R1.91 O=C(O)COC1=CC=NC=C1 P45840 [0,0,0,0,0,1|3,0,0]=4 49 B11R1.91 O=C(O)COC1=CN=CC=C1 P45834 [0,0,0,0,0,1|3,0,0]=4 50 B11R1.91 O=C(O)CSC1=CC=NC=C1 P68840 [0,0,0,0,0,1|3,0,0]=4 51 B11R1.91 O=[N+]([O-])CCC1=CC=CC=C1 N69452 [0,0,0,0,0,1|3,0,0]=4 52 B11R1.172 O=C(O)CCCC1=CC=CS1 T69302 [0,0,0,0,0,1|1,1,0]=3 53 B8R1.8 CCCC1=CC=CS1 P43744 [2,0,0,0,0,0|0,1,0]=3 54 B8R1.8 CCCC1=NC=CN1 P68616 [2,0,0,0,0,0|2,0,0]=4 55 B8R1.8 CCCC1=NC=CS1 P43394 [2,0,0,0,0,0|1,1,0]=4 56 B8R1.8 CNCC1=CC=CS1 M43398 [2,0,0,0,0,0|1,1,0]=4 57 B8R1.8 NCCC1=CC=CS1 T12818 [2,0,0,0,0,0|1,1,0]=4 58 B8R1.8 OCCC1=CC=CS1 T12817 [2,0,0,0,0,0|0,1,1]=4 59 B10R1.16 CC1=CC=C(C=CC=O)O1 M49076 [1,1,0,0,0,0|0,0,2]=4 60 B10R1.21 CCCCCC1=CC=CS1 P50457 [1,1,0,0,0,0|0,1,1]=4 61 B10R1.21 NCCSCC1=CC=CO1 A3034 [1,1,0,0,0,0|1,0,1]=4 62 B10R1.23 N[C@@H](C(=O)O)C1=CC=CS1 A11151 [0,1,0,0,1,0|1,1,0]=4 63 B10R1.23 O=C(O)C(=O)C1=CC=CO1 F68890 [0,1,0,0,1,0|1,0,1]=4 64 B10R1.54 CC(=O)NC1=CC=C(Br)S1 B42894 [0,1,0,0,1,0|1,1,0]=4 65 B12R1.21 NC1=CC=C(CCC(=O)O)C=C1 A50056 [0,1,0,0,0,1|2,0,0]=4 66 B12R1.21 NC1=NC=C(CCC(=O)O)C=C1 A46681 [0,1,0,0,0,1|2,0,0]=4 67 B12R1.21 O=C(O)CCC1=CC=C(Cl)C=C1 C51922 [0,1,0,0,0,1|2,0,0]=4 68 B12R1.21 O=C(O)CCC1=CC=C(F)C=C1 F51936 [0,1,0,0,0,1|2,0,0]=4 69 B12R1.21 O=C(O)CCC1=CC=C(I)C=C1 K51958 [0,1,0,0,0,1|2,0,0]=4 70 B12R1.27 COC(=O)CCC1=CC=CC=C1 M39604 [0,1,0,0,0,1|1,0,0]=3 71 B12R1.27 COC(=O)COC1=CC=CC=C1 M37813 [0,1,0,0,0,1|2,0,0]=4 72 B12R1.27 COC(=O)NCC1=CC=CC=C1 M50032 [0,1,0,0,0,1|2,0,0]=4 73 B12R1.27 NCC(=O)OCC1=CC=CC=C1 B67680 [0,1,0,0,0,1|2,0,0]=4 74 B12R1.27 O=C(CBr)CCC1=CC=CC=C1 B52666 [0,1,0,0,0,1|1,0,0]=3 75 B12R1.27 O=C(CBr)OCC1=CC=CC=C1 B68284 [0,1,0,0,0,1|2,0,0]=4 76 B12R1.27 O=C(CO)OCC1=CC=CC=C1 B22937 [0,1,0,0,0,1|2,0,0]=4 77 B12R1.43 CC(=O)[C@@H](C)CC1=CC=CC=C1 M54757 [0,1,0,0,0,1|1,0,0]=3 78 B12R1.43 NC(=O)[C@@H](N)CC1=CC=CC=C1 A67883 [0,1,0,0,0,1|2,0,0]=4 79 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O A52116 [0,1,0,0,0,1|2,0,0]=4 80 B12R1.43 N[C@@H](CC1=CC=CC=C1)C(=O)O P69134 [0,1,0,0,0,1|2,0,0]=4 81 B12R1.43 N[C@@H](CC1=CC=NC=C1)C(=O)O A49500 [0,1,0,0,0,1|2,0,0]=4 82 B12R1.43 N[C@@H](CC1=CC=NC=C1)C(=O)O A49660 [0,1,0,0,0,1|2,0,0]=4 83 B12R1.43 N[C@@H](CC1=CN=CC=C1)C(=O)O A49659 [0,1,0,0,0,1|2,0,0]=4 84 B12R1.43 N[C@@H](CC1=NC=CC=C1)C(=O)O A46684 [0,1,0,0,0,1|2,0,0]=4 85 B12R1.43 N[C@H](CC1=CC=NC=C1)C(=O)O A61463 [0,1,0,0,0,1|2,0,0]=4 86 B12R1.43 N[C@H](CC1=CN=CC=C1)C(=O)O A60776 [0,1,0,0,0,1|2,0,0]=4 87 B12R1.43 O=C(Cl)[C@@H](Br)CC1=CC=CC=C1 B6285 [0,1,0,0,0,1|2,0,0]=4 88 B12R1.43 O=C(O)[C@@H](Br)CC1=CC=CC=C1 B8639 [0,1,0,0,0,1|2,0,0]=4 89 B12R1.43 O=C(O)[C@@H](O)CC1=CC=CC=C1 H49929 [0,1,0,0,0,1|2,0,0]=4 90 B12R1.43 O=C(O)[C@H](O)CC1=CC=CC=C1 H49928 [0,1,0,0,0,1|2,0,0]=4 91 B12R1.107 CC(=O)CC(=O)C1=CC=CC=C1 P68692 [0,1,0,0,0,1|1,0,1]=4 92 B12R1.107 CC(=O)N[C@H](C)C1=CC=CC=C1 P65406 [0,1,0,0,0,1|2,0,0]=4 93 B12R1.107 CC(=O)O[C@@H](C)C1=CC=CC=C1 P38479 [0,1,0,0,0,1|2,0,0]=4 94 B12R1.107 C[C@@H](CC(=O)O)C1=CC=CC=C1 P69050 [0,1,0,0,0,1|2,0,0]=4 95 B12R1.107 N[C@@H](CC(=O)O)C1=CC=CC=C1 A38671 [0,1,0,0,0,1|2,0,0]=4 96 B12R1.107 N[C@@H](CC(=O)O)C1=CC=CC=C1 A52121 [0,1,0,0,0,1|2,0,0]=4 97 B12R1.107 N[C@@H](CC(=O)O)C1=CC=CC=C1 A67450 [0,1,0,0,0,1|2,0,0]=4 98 B12R1.107 N[C@@H](CC(=O)O)C1=CN=CC=C1 A46676 [0,1,0,0,0,1|2,0,0]=4 99 B12R1.107 N[C@H](CC(=O)O)C1=CC=CC=C1 A50069 [0,1,0,0,0,1|2,0,0]=4 100 B12R1.107 N[C@H](CC(=O)O)C1=CC=CC=C1 A52115 [0,1,0,0,0,1|2,0,0]=4 101 B12R1.107 O=C(O)C[C@H](O)C1=CC=CC=C1 H69518 [0,1,0,0,0,1|2,0,0]=4 102 B12R1.125 CC(=O)NCC1=C(O)C=CC=C1 H50049 [0,1,0,0,0,1|2,0,0]=4 103 B12R1.125 CC1=C(CCC(=O)O)C=CC=C1 M52804 [0,1,0,0,0,1|2,0,0]=4 104 B12R1.125 O=C(O)CCC1=C(Br)C=CC=C1 B51888 [0,1,0,0,0,1|2,0,0]=4 105 B12R1.125 O=C(O)CCC1=C(Cl)C=CC=C1 C51920 [0,1,0,0,0,1|2,0,0]=4 106 B12R1.125 O=C(O)CCC1=C(F)C=CC=C1 F51934 [0,1,0,0,0,1|2,0,0]=4 107 B12R1.125 O=C(O)CCC1=C(I)C=CC=C1 K51957 [0,1,0,0,0,1|2,0,0]=4 108 B12R1.226 CC1=CC=CC(CCC(=O)O)=C1 M52805 [0,1,0,0,0,1|2,0,0]=4 109 B12R1.226 O=C(O)CCC1=CC(O)=CC=C1 H67695 [0,1,0,0,0,1|2,0,0]=4 110 B12R1.226 O=C(O)CCC1=CC=CC(Br)=C1 B51889 [0,1,0,0,0,1|2,0,0]=4 111 B12R1.226 O=C(O)CCC1=CC=CC(Cl)=C1 C51921 [0,1,0,0,0,1|2,0,0]=4 112 B12R1.226 O=C(O)CCC1=CC=CC(F)=C1 F51935 [0,1,0,0,0,1|2,0,0]=4 113 B12R1.54 O=C(O)CCC(=O)C1=CC=CS1 T49110 [0,1,0,0,0,1|1,1,0]=4 114 B12R1.15 COC(=O)CC(=O)C1=CC=CO1 M49114 [0,2,0,0,0,0|0,0,1]=3 115 B12R1.104 N[C@@H](CC1=CC=C(Br)S1)C(=O)O A46138 [0,2,0,0,0,0|1,1,0]=4 116 B12R1.104 N[C@H](CC1=CC=C(Br)S1)C(=O)O A46137 [0,2,0,0,0,0|1,1,0]=4 117 B12R1.870 CC(=O)OCC1=C(Br)C(C)=NO1 B46146 [0,2,0,0,0,0|2,0,0]=4 118 B10R1.18 CC(=O)CC1=NC=CC=C1 P15826 [0,0,1,1,0,0|1,0,1]=4 119 B10R1.61 CC(=O)C1=NC=CC=C1O H37046 [0,0,1,1,0,0|1,0,1]=4 120 B10R1.113 CC(=O)C1=CC(O)=CC=C1 H60763 [0,0,1,1,0,0|0,0,2]=4 121 B10R2.7 C1=CC2=C(CCCC2)N1 I19039 [1,0,0,1,0,0|1,0,1]=4 122 B10R2.7 C1=CC2=C(CCNC2)S1 T15619 [1,0,0,1,0,0|1,1,0]=4 123 B10R2.32 O=C1CCC2=C1C=CS2 D45612 [1,0,0,1,0,0|0,1,0]=3 124 B10R2.32 O=C1CCC2=C1SC=C2 C67539 [1,0,0,1,0,0|2,0,0]=4 125 B10R2.71 O=C1CC2C=CC(C1)O2 X12128 [0,0,0,1,1,0|0,0,2]=4 126 B12R2.22 O=C1CC(C2=CC=CC=C2)C1 P15205 [0,0,0,1,0,1|1,0,0]=3 127 B12R2.24 O=C1CC2=C(C=CC=C2)CO1 C39572 [0,0,0,1,0,1|2,0,0]=4 128 B12R2.24 O=C1CCC2=C(C=CC=C2)N1 D67464 [0,0,0,1,0,1|2,0,0]=4 129 B12R2.24 O=C1CCC2=C(C=CN=C2)N1 D13325 [0,0,0,1,0,1|2,0,0]=4 130 B12R2.24 O=C1CCC2=CC=CN=C2N1 D0689 [0,0,0,1,0,1|2,0,0]=4 131 B12R2.2383 C1=COC(COC[C@H]2CO2)=C1 X69071 [0,0,0,1,0,1|0,0,2]=4 132 B8R1.7 CC(=O)C1=CC=CN1 P68619 [0,0,0,0,2,0|1,0,0]=3 133 B8R1.7 CC(=O)C1=CC=CS1 A69304 [0,0,0,0,2,0|0,1,0]=3 134 B8R1.7 CC(=O)C1=CC=NN1 P61226 [0,0,0,0,2,0|2,0,0]=4 135 B8R1.7 CC(=O)C1=CC=NO1 K40990 [0,0,0,0,2,0|1,0,0]=3 136 B8R1.7 CC(=O)C1=CNC=C1 A37548 [0,0,0,0,2,0|2,0,0]=4 137 B8R1.7 CC(=O)C1=CNC=N1 A41019 [0,0,0,0,2,0|2,0,0]=4 138 B8R1.7 CC(=O)C1=CSC=C1 A12828 [0,0,0,0,2,0|2,0,0]=4 139 B8R1.7 CC(=O)C1=CSC=N1 T41006 [0,0,0,0,2,0|2,0,0]=4 140 B8R1.7 CC(=O)C1=NC=CN1 K67604 [0,0,0,0,2,0|2,0,0]=4 141 B8R1.7 CC(=O)C1=NC=CS1 A22587 [0,0,0,0,2,0|1,1,0]=4 142 B8R1.7 CC(=O)C1=NOC=C1 K40989 [0,0,0,0,2,0|2,0,0]=4 143 B8R1.7 CC(C)C1=CC=CO1 P43710 [0,0,0,0,2,0|1,0,1]=4 144 B8R1.7 C[C@@H](O)C1=CC=CO1 F43302 [0,0,0,0,2,0|0,0,2]=4 145 B8R1.7 NC(=O)C1=NC=CO1 X26086 [0,0,0,0,2,0|2,0,0]=4 146 B8R1.7 O=C(Cl)C1=CC=CS1 T10056 [0,0,0,0,2,0|1,1,0]=4 147 B8R1.7 O=C(O)C1=CC=CN1 P24658 [0,0,0,0,2,0|2,0,0]=4 148 B8R1.7 O=C(O)C1=CC=CO1 F38499 [0,0,0,0,2,0|1,0,0]=3 149 B8R1.7 O=C(O)C1=CC=CS1 T69312 [0,0,0,0,2,0|1,1,0]=4 150 B8R1.7 O=C(O)C1=CC=NO1 K40064 [0,0,0,0,2,0|2,0,0]=4 151 B8R1.7 O=C(O)C1=CN=CO1 O9363 [0,0,0,0,2,0|2,0,0]=4 152 B8R1.7 O=C([O-])C1=CC=CS1 C2751 [0,0,0,0,2,0|1,1,0]=4 153 B8R1.7 O=C([O-])C1=CC=CS1 C41403 [0,0,0,0,2,0|1,1,0]=4 154 B8R1.7 O=C([O-])C1=NC=CO1 S40296 [0,0,0,0,2,0|2,0,0]=4 155 B10R1.17 CCCCC1=CC=NC=C1 B50306 [1,0,0,0,0,1|1,0,1]=4 156 B10R1.17 CNCCC1=CC=CN=C1 M46974 [1,0,0,0,0,1|2,0,0]=4 157 B12R1.252 CC(=O)COCC1=CC=CC=C1 B22478 [0,0,0,0,0,2|1,0,0]=3 158 B12R1.252 O=C(O)CCCC1=NC=CC=C1 P50052 [0,0,0,0,0,2|2,0,0]=4 159 B12R1.252 O=C(O)CCNC1=CC=CC=C1 P50051 [0,0,0,0,0,2|2,0,0]=4 160 B12R1.252 O=C(O)COCC1=CC=CC=C1 B67512 [0,0,0,0,0,2|2,0,0]=4