0 B10R1.66 CC(=O)OCC1=CC=CO1 F39416 [0,0,0,0,0,0|0,0,0]=0 1 B10R1.66 CC(=S)OCC1=CC=CO1 F46246 [0,0,0,0,0,0|0,1,0]=1 2 B10R1.66 O=C(O)CCC1=CC=CN1 P46404 [0,0,0,0,0,0|3,0,0]=3 3 B10R1.66 O=C(O)CCC1=CC=CO1 F46252 [0,0,0,0,0,0|2,0,0]=2 4 B10R1.66 O=C(O)CCC1=CC=CS1 T46244 [0,0,0,0,0,0|2,1,0]=3 5 B10R1.66 O=C(O)CCC1=NC=CN1 I38399 [0,0,0,0,0,0|4,0,0]=4 6 B10R1.66 O=C(O)CCN1C=CC=N1 P67578 [0,0,0,0,0,0|4,0,0]=4 7 B10R1.66 O=C(O)\C=C\C1=CC=CO1 F24145 [0,0,0,0,0,0|2,0,1]=3 8 B10R1.66 O=C(O)\C=C\C1=CC=CS1 T16653 [0,0,0,0,0,0|2,1,1]=4 9 B10R1.66 O=[N+]([O-])\C=C\C1=CC=CO1 N4996 [0,0,0,0,0,0|3,0,1]=4 10 B9R1.12 CCOCC1=CC=CO1 E38338 [1,0,0,0,0,0|0,0,1]=2 11 B9R1.12 O=CC=CC1=CC=CO1 F45509 [1,0,0,0,0,0|1,0,1]=3 12 B9R1.12 O=C\C=C\C1=CC=CO1 F45510 [1,0,0,0,0,0|1,0,1]=3 13 B11R1.25 COC(=O)CCC1=CC=CN1 M32114 [0,1,0,0,0,0|2,0,0]=3 14 B11R1.35 N[C@@H](CC1=CC=CO1)C(=O)O A46431 [0,1,0,0,0,0|2,0,0]=3 15 B11R1.35 N[C@@H](CC1=CC=CS1)C(=O)O A46422 [0,1,0,0,0,0|2,1,0]=4 16 B11R1.35 N[C@H](CC1=CC=CO1)C(=O)O A46430 [0,1,0,0,0,0|2,0,0]=3 17 B11R1.35 N[C@H](CC1=CC=CS1)C(=O)O A46420 [0,1,0,0,0,0|2,1,0]=4 18 B11R1.77 N[C@H](CC(=O)O)C1=CC=CS1 A46421 [0,1,0,0,0,0|2,1,0]=4 19 B9R1.13 CC(=O)NC1=CSC=C1 T43173 [0,0,0,0,1,0|3,0,0]=4 20 B9R1.13 O=C(Cl)CC1=CC=CS1 T39261 [0,0,0,0,1,0|1,1,0]=3 21 B9R1.13 O=C(O)CC1=CC=CO1 F42944 [0,0,0,0,1,0|1,0,0]=2 22 B9R1.13 O=C(O)CC1=CC=CS1 T12816 [0,0,0,0,1,0|1,1,0]=3 23 B9R1.13 O=C(O)CC1=CSC=C1 T12830 [0,0,0,0,1,0|3,0,0]=4 24 B9R1.13 O=C(O)CC1=NC=CN1 I38240 [0,0,0,0,1,0|3,0,0]=4 25 B9R1.13 O=C(O)CC1=NC=CS1 T15370 [0,0,0,0,1,0|2,1,0]=4 26 B9R1.13 O=C(O)CC1=NNC=C1 P41346 [0,0,0,0,1,0|3,0,0]=4 27 B9R1.13 O=C(O)CN1C=CC=N1 P41032 [0,0,0,0,1,0|3,0,0]=4 28 B11R1.91 CC(=O)NNC1=CC=CC=C1 P69088 [0,0,0,0,0,1|3,0,0]=4 29 B11R1.91 CC(=O)\C=C\C1=CC=CC=C1 P68564 [0,0,0,0,0,1|2,0,1]=4 30 B11R1.91 NC(=O)OCC1=CC=CC=C1 B37832 [0,0,0,0,0,1|2,0,0]=3 31 B11R1.91 O=C(Cl)CCC1=CC=CC=C1 H52037 [0,0,0,0,0,1|3,0,0]=4 32 B11R1.91 O=C(O)CCC1=NC=CC=C1 P49281 [0,0,0,0,0,1|3,0,0]=4 33 B11R1.172 O=C(O)CCCC1=CC=CS1 T69302 [0,0,0,0,0,1|2,1,0]=4 34 B8R1.8 CCCC1=CC=CS1 P43744 [2,0,0,0,0,0|0,1,1]=4 35 B8R1.8 CNCC1=CC=CS1 M43398 [2,0,0,0,0,0|1,1,0]=4 36 B10R1.16 CC1=CC=C(C=CC=O)O1 M49076 [1,1,0,0,0,0|1,0,1]=4 37 B10R1.21 NCCSCC1=CC=CO1 A3034 [1,1,0,0,0,0|0,1,1]=4 38 B10R1.23 N[C@@H](C(=O)O)C1=CC=CS1 A11151 [0,1,0,0,1,0|1,1,0]=4 39 B10R1.23 O=C(O)C(=O)C1=CC=CO1 F68890 [0,1,0,0,1,0|1,0,1]=4 40 B10R1.54 CC(=O)NC1=CC=C(Br)S1 B42894 [0,1,0,0,1,0|1,1,0]=4 41 B10R1.54 CC(=O)O[C@H]1C=CC(=O)C1 X24459 [0,1,0,0,1,0|1,0,1]=4 42 B12R1.27 C=CC(=O)OCC1=CC=CC=C1 B52417 [0,1,0,0,0,1|1,0,1]=4 43 B12R1.27 COC(=O)CCC1=CC=CC=C1 M39604 [0,1,0,0,0,1|2,0,0]=4 44 B12R1.27 COC(=O)NCC1=CC=CC=C1 M50032 [0,1,0,0,0,1|2,0,0]=4 45 B12R1.27 NCC(=O)OCC1=CC=CC=C1 B67680 [0,1,0,0,0,1|1,0,0]=3 46 B12R1.27 NNC(=O)OCC1=CC=CC=C1 B68841 [0,1,0,0,0,1|2,0,0]=4 47 B12R1.27 O=C(CBr)CCC1=CC=CC=C1 B52666 [0,1,0,0,0,1|2,0,0]=4 48 B12R1.27 O=C(CBr)OCC1=CC=CC=C1 B68284 [0,1,0,0,0,1|1,0,0]=3 49 B12R1.27 O=C(CO)OCC1=CC=CC=C1 B22937 [0,1,0,0,0,1|1,0,0]=3 50 B12R1.43 CC(=O)[C@@H](C)CC1=CC=CC=C1 M54757 [0,1,0,0,0,1|2,0,0]=4 51 B12R1.107 CC(=O)N[C@H](C)C1=CC=CC=C1 P65406 [0,1,0,0,0,1|2,0,0]=4 52 B12R1.107 CC(=O)O[C@@H](C)C1=CC=CC=C1 P38479 [0,1,0,0,0,1|1,0,0]=3 53 B12R1.125 CC(=O)NCC1=C(O)C=CC=C1 H50049 [0,1,0,0,0,1|2,0,0]=4 54 B12R1.15 COC(=O)CC(=O)C1=CC=CO1 M49114 [0,2,0,0,0,0|1,0,1]=4 55 B12R1.870 CC(=O)OCC1=C(Br)C(C)=NO1 B46146 [0,2,0,0,0,0|1,0,0]=3 56 B10R1.61 CC(=O)C1=NC=CC=C1O H37046 [0,0,1,1,0,0|2,0,0]=4 57 B10R1.113 CC(=O)C1=CC(O)=CC=C1 H60763 [0,0,1,1,0,0|1,0,1]=4 58 B10R2.32 O=C1CCC2=C1C=CS2 D45612 [1,0,0,1,0,0|1,1,0]=4 59 B10R2.71 O=C1CC2C=CC(C1)O2 X12128 [0,0,0,1,1,0|0,0,2]=4 60 B12R2.22 O=C1CC(C2=CC=CC=C2)C1 P15205 [0,0,0,1,0,1|2,0,0]=4 61 B12R2.24 O=C1CC2=C(C=CC=C2)CO1 C39572 [0,0,0,1,0,1|1,0,0]=3 62 B12R2.2383 C1=COC(COC[C@H]2CO2)=C1 X69071 [0,0,0,1,0,1|0,0,2]=4 63 B8R1.7 CC(=O)C1=CC=CN1 P68619 [0,0,0,0,2,0|1,0,0]=3 64 B8R1.7 CC(=O)C1=CC=CS1 A69304 [0,0,0,0,2,0|0,1,0]=3 65 B8R1.7 CC(=O)C1=CC=NN1 P61226 [0,0,0,0,2,0|2,0,0]=4 66 B8R1.7 CC(=O)C1=CC=NO1 K40990 [0,0,0,0,2,0|1,0,0]=3 67 B8R1.7 CC(=O)C1=CNC=C1 A37548 [0,0,0,0,2,0|2,0,0]=4 68 B8R1.7 CC(=O)C1=CNC=N1 A41019 [0,0,0,0,2,0|2,0,0]=4 69 B8R1.7 CC(=O)C1=CSC=C1 A12828 [0,0,0,0,2,0|2,0,0]=4 70 B8R1.7 CC(=O)C1=CSC=N1 T41006 [0,0,0,0,2,0|2,0,0]=4 71 B8R1.7 CC(=O)C1=NC=CN1 K67604 [0,0,0,0,2,0|2,0,0]=4 72 B8R1.7 CC(=O)C1=NC=CS1 A22587 [0,0,0,0,2,0|1,1,0]=4 73 B8R1.7 CC(=O)C1=NOC=C1 K40989 [0,0,0,0,2,0|2,0,0]=4 74 B8R1.7 CC(C)C1=CC=CO1 P43710 [0,0,0,0,2,0|1,0,1]=4 75 B8R1.7 C[C@@H](O)C1=CC=CO1 F43302 [0,0,0,0,2,0|0,0,2]=4 76 B8R1.7 NC(=O)C1=NC=CO1 X26086 [0,0,0,0,2,0|2,0,0]=4 77 B8R1.7 O=C(Cl)C1=CC=CS1 T10056 [0,0,0,0,2,0|1,1,0]=4 78 B8R1.7 O=C(O)C1=CC=CN1 P24658 [0,0,0,0,2,0|2,0,0]=4 79 B8R1.7 O=C(O)C1=CC=CO1 F38499 [0,0,0,0,2,0|1,0,0]=3 80 B8R1.7 O=C(O)C1=CC=CS1 T69312 [0,0,0,0,2,0|1,1,0]=4 81 B8R1.7 O=C(O)C1=CC=NO1 K40064 [0,0,0,0,2,0|2,0,0]=4 82 B8R1.7 O=C(O)C1=CN=CO1 O9363 [0,0,0,0,2,0|2,0,0]=4 83 B8R1.7 O=C([O-])C1=CC=CS1 C2751 [0,0,0,0,2,0|1,1,0]=4 84 B8R1.7 O=C([O-])C1=CC=CS1 C41403 [0,0,0,0,2,0|1,1,0]=4 85 B8R1.7 O=C([O-])C1=NC=CO1 S40296 [0,0,0,0,2,0|2,0,0]=4 86 B10R1.17 C=COCC1=CC=CC=C1 B26636 [1,0,0,0,0,1|1,0,1]=4 87 B10R1.17 CCOCC1=CC=CC=C1 E50267 [1,0,0,0,0,1|1,0,1]=4 88 B12R1.252 CC(=O)COCC1=CC=CC=C1 B22478 [0,0,0,0,0,2|1,0,0]=3 89 B12R1.252 O=C(O)COCC1=CC=CC=C1 B67512 [0,0,0,0,0,2|2,0,0]=4