0 B11R1.40 CC\C(C)=C/C1=CC=CC=C1 100800 [0,0,0,0,0,0|1,0,2]=3 1 B11R1.40 CC\C(I)=C/C1=CC=CC=C1 102669 [0,0,0,0,0,0|2,0,2]=4 2 B11R1.40 COC(=S)NC1=CC=CC=C1 10045 [0,0,0,0,0,0|3,0,1]=4 3 B11R1.40 FCC(F)CC1=CC=CC=C1 102361 [0,0,0,0,0,0|3,0,0]=3 4 B10R1.17 CC\C=C\C1=CC=CC=C1 102672 [1,0,0,0,0,0|1,0,2]=4 5 B10R1.17 CO\C=C\C1=CC=CC=C1 103085 [1,0,0,0,0,0|1,0,2]=4 6 B10R1.17 N#C[Se]CC1=CC=CC=C1 20016 [1,0,0,0,0,0|3,0,0]=4 7 B10R1.18 CC(=O)CC1=CC=CC=C1 12126 [1,0,0,0,0,0|1,0,1]=3 8 B10R1.18 CC(=O)NC1=CC=CC=C1 20132 [1,0,0,0,0,0|2,0,1]=4 9 B10R1.18 N=C(N)CC1=CC=CC=C1 745 [1,0,0,0,0,0|1,0,1]=3 10 B10R1.18 O=C(O)CC1=CC=CC=C1 12288 [1,0,0,0,0,0|2,0,1]=4 11 B10R1.18 O=C(O)CC1=CC=CC=C1 15735 [1,0,0,0,0,0|2,0,1]=4 12 B12R1.43 CC(CC1=CC=CC=C1)C(=O)O 17187 [0,1,0,0,0,0|2,0,0]=3 13 B12R1.43 CN(C)C(=O)NC1=CC=CC=C1 102208 [0,1,0,0,0,0|2,0,1]=4 14 B12R2.18 CC1=C(C)C2=CC=CC=C2C1 16651 [0,0,0,1,0,0|1,0,1]=3 15 B12R2.18 CC1=C(C)C2=CC=CC=C2N1 16046 [0,0,0,1,0,0|2,0,1]=4 16 B12R2.18 CC1CC2=CC=CC=C2C1=O 16626 [0,0,0,1,0,0|2,0,0]=3 17 B12R2.18 CN1C(=O)CC2=CC=CC=C21 18631 [0,0,0,1,0,0|1,0,1]=3 18 B12R2.18 N[C@H]1C2=CC=CC=C2C[C@H]1O 19197 [0,0,0,1,0,0|3,0,0]=4 19 B12R2.24 CN1CCC2=CC=CC=C2C1 101931 [0,0,0,1,0,0|2,0,0]=3 20 B12R2.24 O=C1CC2=CC=CC=C2CO1 16340 [0,0,0,1,0,0|2,0,1]=4 21 B12R2.2051 C=CC1(C)CC2=CC=CC=C21 16580 [0,0,0,1,0,0|1,0,1]=3 22 B12R2.2051 N#CC1(Cl)CC2=CC=CC=C21 16691 [0,0,0,1,0,0|3,0,0]=4 23 B10R1.15 CC(C#N)C1=CC=CC=C1 14750 [0,0,0,0,1,0|2,0,0]=3 24 B10R1.15 CNC(=O)C1=CC=CC=C1 20760 [0,0,0,0,1,0|1,0,1]=3 25 B10R1.15 C\C(=C/Cl)C1=CC=CC=C1 103092 [0,0,0,0,1,0|2,0,1]=4 26 B10R1.15 C\C(=N/O)C1=CC=CC=C1 16747 [0,0,0,0,1,0|1,0,2]=4 27 B10R1.15 C\C=C(\C)C1=CC=CC=C1 103072 [0,0,0,0,1,0|1,0,1]=3 28 B10R1.15 NCC(O)C1=CC=CC=C1 12321 [0,0,0,0,1,0|3,0,0]=4 29 B10R1.15 OCC(O)C1=CC=CC=C1 731 [0,0,0,0,1,0|3,0,0]=4 30 B12R1.27 CCC(O)\C=C\C1=CC=CC=C1 100526 [0,0,0,0,0,1|2,0,1]=4 31 B12R1.27 COC(=O)CCC1=CC=CC=C1 19761 [0,0,0,0,0,1|2,0,1]=4 32 B12R1.27 C\C=C(\C)C#CC1=CC=CC=C1 103071 [0,0,0,0,0,1|1,0,2]=4 33 B12R1.27 O=C(NCl)OCC1=CC=CC=C1 19804 [0,0,0,0,0,1|2,0,1]=4 34 B9R1.8 COCC1=CC=CC=C1 102522 [2,0,0,0,0,0|1,0,0]=3 35 B9R1.8 C\C=C/C1=CC=CC=C1 103008 [2,0,0,0,0,0|0,0,2]=4 36 B9R1.8 NCCC1=CC=CC=C1 11614 [2,0,0,0,0,0|0,0,0]=2 37 B9R1.8 NCCC1=CC=CC=C1 12328 [2,0,0,0,0,0|0,0,0]=2 38 B9R1.8 [NH3+]CCC1=CC=CC=C1 12322 [2,0,0,0,0,0|0,0,1]=3 39 B11R1.1 CCCCC1=CC=C(O)C=C1 17214 [1,1,0,0,0,0|1,0,0]=3 40 B11R1.1 CCCOC1=CC=C(O)C=C1 17213 [1,1,0,0,0,0|2,0,0]=4 41 B11R1.1 COCOC1=CC=C(Cl)C=C1 102904 [1,1,0,0,0,0|2,0,0]=4 42 B11R1.1 COCOC1=CC=C(F)C=C1 100828 [1,1,0,0,0,0|2,0,0]=4 43 B11R1.16 C=CCC(O)C1=CC=CC=C1 19554 [1,1,0,0,0,0|1,0,1]=4 44 B11R1.16 OCCC(O)C1=CC=CC=C1 12195 [1,1,0,0,0,0|2,0,0]=4 45 B11R1.17 COCOC1=C(F)C=CC=C1 100829 [1,1,0,0,0,0|2,0,0]=4 46 B11R1.17 COCOC1=CC=CC=C1Cl 102905 [1,1,0,0,0,0|2,0,0]=4 47 B11R1.24 COCOC1=CC(Cl)=CC=C1 102909 [1,1,0,0,0,0|2,0,0]=4 48 B11R1.24 COCOC1=CC(F)=CC=C1 102899 [1,1,0,0,0,0|2,0,0]=4 49 B11R1.28 CCC\C=C\C1=CC=CC=C1 100517 [1,1,0,0,0,0|1,0,1]=4 50 B11R1.28 C\C=C\CNC1=CC=CC=C1 100873 [1,1,0,0,0,0|1,0,1]=4 51 B11R1.91 O=C(O)CCC1=CC=CC=C1 19283 [1,1,0,0,0,0|2,0,0]=4 52 B11R1.20 CC(C)CC1=CC=C(O)C=C1 17197 [1,1,0,0,0,0|0,0,0]=2 53 B11R1.36 CC(C)C(C)C1=CC=CC=C1 15777 [1,1,0,0,0,0|0,0,0]=2 54 B11R1.36 NC(=O)C(N)C1=CC=CC=C1 19771 [1,1,0,0,0,0|1,0,1]=4 55 B11R1.7 CC(F)(C#N)C1=CC=CC=C1 100861 [0,1,0,0,1,0|2,0,0]=4 56 B11R1.22 CC1=CC=C(C(C)CBr)C=C1 102694 [0,1,0,0,1,0|2,0,0]=4 57 B13R1.351 CN(C)C(=O)NCC1=CC=CC=C1 102217 [0,1,0,0,0,1|1,0,1]=4 58 B13R1.417 COC(=CCC1=CC=CC=C1)OC 100955 [0,1,0,0,0,1|1,0,1]=4 59 B13R1.47 CC\C=C(/C)C(O)C1=CC=CC=C1 100562 [0,2,0,0,0,0|1,0,1]=4 60 B13R1.47 C\C(=C/CO)C(O)C1=CC=CC=C1 101097 [0,2,0,0,0,0|1,0,1]=4 61 B13R1.47 C\C(=C\CO)C(O)C1=CC=CC=C1 101114 [0,2,0,0,0,0|1,0,1]=4 62 B13R1.348 CC(=O)\C=C(/C)CC1=CC=CC=C1 16782 [0,2,0,0,0,0|1,0,1]=4 63 B13R1.348 [2H]C(C=C(C)C)CC1=CC=CC=C1 100554 [0,2,0,0,0,0|2,0,0]=4 64 B13R1.152 CC(C(O)C1=CC=CC=C1)[NH+](C)C 18264 [0,2,0,0,0,0|0,0,1]=3 65 B13R1.152 C[C@@H]([C@H](O)C1=CC=CC=C1)[NH+](C)C 18868 [0,2,0,0,0,0|0,0,1]=3 66 B11R2.1 CC1=CCC2=CC=CC=C12 16664 [1,0,0,1,0,0|1,0,1]=4 67 B11R2.20 C1=CC2=C(CCCC2)N=C1 20737 [1,0,0,1,0,0|2,0,0]=4 68 B11R2.988 C=CC1CC2=CC=CC=C21 16578 [1,0,0,1,0,0|1,0,1]=4 69 B11R2.988 N#CC1CC2=CC=CC=C21 16577 [1,0,0,1,0,0|2,0,0]=4 70 B11R2.10 CC1=NC2=CC=CC=C2N1 11720 [1,0,0,1,0,0|1,0,1]=4 71 B11R2.59 CC1(C)CC2=CC=CC=C21 16581 [1,0,0,1,0,0|0,0,0]=2 72 B11R2.59 CC1(O)CC2=CC=CC=C21 16426 [1,0,0,1,0,0|1,0,0]=3 73 B11R2.59 ClC1(Cl)CC2=CC=CC=C21 16569 [1,0,0,1,0,0|2,0,0]=4 74 B11R2.59 [2H]C1(O)CC2=CC=CC=C21 16155 [1,0,0,1,0,0|2,0,0]=4 75 B13R2.328 CN1CC2=CC=CC=C2C(O)C1 101924 [0,1,0,1,0,0|2,0,0]=4 76 B13R2.2959 C=CCC1(C)CC2=CC=CC=C21 16582 [0,1,0,1,0,0|1,0,1]=4 77 B13R2.7350 CCC1(O)C2=CC=CC=C2C1C 16165 [0,1,0,1,0,0|2,0,0]=4 78 B13R2.5517 CC1(C(=O)O)CC2=CC=CC=C21 16595 [0,1,0,1,0,0|2,0,0]=4 79 B13R2.3683 CN1CCC2=CC(O)=CC=C2C1 15600 [0,1,0,1,0,0|2,0,0]=4 80 B13R2.243 CC1(O)CC2=CC=CC=C2C1=O 16494 [0,1,0,1,0,0|2,0,0]=4 81 B9R1.12 CCCCC1=CSC=C1 19189 [1,0,0,0,1,0|2,0,0]=4