0 B11R1.22 C1=CC(=CC=C1C(=O)CBr)O S3696 [0,0,0,0,0,0|2,0,0]=2 1 B11R1.22 C1=CC(=CC=C1C(=O)CBr)O S3696 [0,0,0,0,0,0|2,0,0]=2 2 B11R1.22 C1=CC(=CC=C1C(CN)O)O S3188 [0,0,0,0,0,0|2,0,2]=4 3 B11R1.22 C1=CC(=CC=C1C(CN)O)O S3188 [0,0,0,0,0,0|2,0,2]=4 4 B11R1.22 CCC(=O)C1=CC=C(C=C1)O S5396 [0,0,0,0,0,0|1,0,0]=1 5 B11R1.22 COC(=O)C1=CC=C(C=C1)O S3985 [0,0,0,0,0,0|0,0,0]=0 6 B10R1.1 C1=CC(=CC=C1CCN)O S3625 [1,0,0,0,0,0|2,0,1]=4 7 B10R1.1 C1=CC(=CC=C1CCO)O S3773 [1,0,0,0,0,0|2,0,1]=4 8 B10R1.1 C1=CC(=CC=C1CCO)O S3773 [1,0,0,0,0,0|2,0,1]=4 9 B10R1.13 C1=CC(=CC=C1C(=O)O)N S4510 [1,0,0,0,0,0|1,0,0]=2 10 B10R1.13 C1=CC(=CC=C1C(=O)O)N S4510 [1,0,0,0,0,0|1,0,0]=2 11 B10R1.13 C1=CC(=CC=C1C(=O)O)O S3754 [1,0,0,0,0,0|0,0,0]=1 12 B10R1.13 C1=CC(=CC=C1[N+](=O)[O-])O S6196 [1,0,0,0,0,0|1,0,1]=3 13 B10R1.13 C1=CC(=O)NC=C1C(=O)O S6285 [1,0,0,0,0,0|1,0,1]=3 14 B10R1.13 CC1=CC=C(C=C1)C(C)C S5598 [1,0,0,0,0,0|2,0,1]=4 15 B10R1.15 C1=CN=CC=C1C(=O)NN S1937 [1,0,0,0,0,0|3,0,0]=4 16 B10R1.15 C1=CN=CC=C1C(=O)NN S1937 [1,0,0,0,0,0|3,0,0]=4 17 B10R1.15 COC(=O)C1=CC=CC=N1 S6317 [1,0,0,0,0,0|1,0,0]=2 18 B10R1.15 COC(=O)C1=CN=CC=C1 S6231 [1,0,0,0,0,0|1,0,0]=2 19 B12R1.5 COC1=CC=C(C=C1)C(=O)CBr S3678 [0,1,0,0,0,0|2,0,0]=3 20 B12R1.16 CCOC(=O)C1=CC=C(C=C1)N S4210 [0,1,0,0,0,0|1,0,0]=2 21 B12R1.16 CCOC(=O)C1=CC=C(C=C1)N S4669 [0,1,0,0,0,0|1,0,0]=2 22 B12R1.16 CCOC(=O)C1=CC=C(C=C1)N S4669 [0,1,0,0,0,0|1,0,0]=2 23 B12R1.16 CCOC(=O)C1=CC=C(C=C1)O S4525 [0,1,0,0,0,0|0,0,0]=1 24 B12R1.16 CCOC(=O)C1=CC=C(C=C1)O S4525 [0,1,0,0,0,0|0,0,0]=1 25 B12R1.16 CNCC(C1=CC=C(C=C1)O)O S2362 [0,1,0,0,0,0|1,0,2]=4 26 B12R1.16 CNCC(C1=CC=C(C=C1)O)O S2438 [0,1,0,0,0,0|1,0,2]=4 27 B12R1.16 CNCC(C1=CC=C(C=C1)O)O S2438 [0,1,0,0,0,0|1,0,2]=4 28 B12R1.16 CNCC(C1=CC=C(C=C1)O)O S2438 [0,1,0,0,0,0|1,0,2]=4 29 B12R1.16 CNCC(C1=CC=C(C=C1)O)O S2438 [0,1,0,0,0,0|1,0,2]=4 30 B12R1.16 CNCC(C1=CC=C(C=C1)O)O S2438 [0,1,0,0,0,0|1,0,2]=4 31 B12R1.367 COC(=O)C1=CC(=C(C=C1)O)O S3869 [0,1,0,0,0,0|0,0,0]=1 32 B12R2.612 B1(C2=C(CO1)C=C(C=C2)F)O S4996 [0,0,0,1,0,0|2,0,1]=4 33 B12R2.612 C1=CC2=C(C=C1F)NNC2=O S0727 [0,0,0,1,0,0|3,0,0]=4 34 B12R2.612 C1=CC2=C(C=C1F)NNC2=O S0727 [0,0,0,1,0,0|3,0,0]=4 35 B9R1.1 C1=CC(=CC=C1C=O)O S6008 [2,0,0,0,0,0|0,0,0]=2 36 B9R1.1 C1=CC(=CC=C1CO)O S3857 [2,0,0,0,0,0|0,0,1]=3 37 B9R1.1 CCC1=CC=C(C=C1)O S6308 [2,0,0,0,0,0|0,0,1]=3 38 B9R1.1 COC1=CC=C(C=C1)O S4077 [2,0,0,0,0,0|0,0,0]=2 39 B9R1.1 COC1=CC=C(C=C1)O S4077 [2,0,0,0,0,0|0,0,0]=2 40 B9R1.6 C1=CC(=CN=C1)C(=O)N S1899 [2,0,0,0,0,0|2,0,0]=4 41 B9R1.6 C1=CC(=CN=C1)C(=O)N S1899 [2,0,0,0,0,0|2,0,0]=4 42 B9R1.6 C1=CC(=CN=C1)C(=O)O S1744 [2,0,0,0,0,0|1,0,0]=3 43 B9R1.6 C1=CC(=CN=C1)C(=O)O S1744 [2,0,0,0,0,0|1,0,0]=3 44 B9R1.6 C1=CC=C(C=C1)C(=N)N S4956 [2,0,0,0,0,0|2,0,0]=4 45 B9R1.6 C1=CC=C(C=C1)C(=O)N S4715 [2,0,0,0,0,0|1,0,0]=3 46 B9R1.6 C1=CC=C(C=C1)C(=O)N S4715 [2,0,0,0,0,0|1,0,0]=3 47 B9R1.6 C1=CC=C(C=C1)C(=O)O S4161 [2,0,0,0,0,0|0,0,0]=2 48 B9R1.6 C1=CC=C(C=C1)C(=O)[O-] S3750 [2,0,0,0,0,0|0,0,1]=3 49 B9R1.6 C1=CC=NC(=C1)C(=O)N S4710 [2,0,0,0,0,0|2,0,0]=4 50 B9R1.6 C1=CC=NC(=C1)C(=O)N S4710 [2,0,0,0,0,0|2,0,0]=4 51 B9R1.6 C1=CC=NC(=C1)C(=O)O S6249 [2,0,0,0,0,0|1,0,0]=3 52 B9R1.6 C1=CC=NC(=C1)C(=O)[O-] S6443 [2,0,0,0,0,0|1,0,1]=4 53 B9R1.6 C1=CN=CC=C1C(=O)O S6014 [2,0,0,0,0,0|1,0,0]=3 54 B9R1.6 CC(=O)C1=CC=CC=C1 S5528 [2,0,0,0,0,0|0,0,0]=2 55 B9R1.6 CC(=O)C1=NC=CN=C1 S6261 [2,0,0,0,0,0|2,0,0]=4 56 B9R1.6 CC(C1=CC=CC=C1)N S6260 [2,0,0,0,0,0|1,0,1]=4 57 B11R1.1 C1=CC(=CC=C1CCCO)O S5835 [1,1,0,0,0,0|1,0,1]=4 58 B11R1.83 CC=CC1=CC=C(C=C1)OC S3779 [1,1,0,0,0,0|1,0,0]=3 59 B11R1.83 CC=CC1=CC=C(C=C1)OC S3779 [1,1,0,0,0,0|1,0,0]=3 60 B11R1.83 CC=CC1=CC=C(C=C1)OC S3990 [1,1,0,0,0,0|1,0,0]=3 61 B11R1.3 CC(C)C1=CC=C(C=C1)CO S5090 [1,1,0,0,0,0|1,0,1]=4 62 B11R1.3 COC1=NC=C(C=C1)C(=O)N S6779 [1,1,0,0,0,0|2,0,0]=4 63 B11R1.19 CC1=CC=C(C=C1)S(=O)(=O)O S6188 [1,1,0,0,0,0|2,0,0]=4 64 B11R1.21 C1=CC(=C(C=C1C(=O)O)N)O S6361 [1,1,0,0,0,0|0,0,0]=2 65 B11R1.21 C1=CC(=C(C=C1C(=O)O)O)Br S5444 [1,1,0,0,0,0|1,0,0]=3 66 B11R1.21 C1=CC(=C(C=C1C(=O)O)O)O S3975 [1,1,0,0,0,0|0,0,0]=2 67 B11R1.21 CC1=C(C=CC(=C1)C(=O)O)O S6297 [1,1,0,0,0,0|0,0,0]=2 68 B11R1.166 C1=CC(=C(C=C1Cl)O)C(=O)O S3691 [1,1,0,0,0,0|1,0,0]=3 69 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)O S4404 [1,1,0,0,0,0|1,0,0]=3 70 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)O S4404 [1,1,0,0,0,0|1,0,0]=3 71 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)O S5211 [1,1,0,0,0,0|1,0,0]=3 72 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)[O-] S4073 [1,1,0,0,0,0|1,0,1]=4 73 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)[O-] S4073 [1,1,0,0,0,0|1,0,1]=4 74 B11R1.166 C1=CC(=C(C=C1O)O)C(=O)O S6293 [1,1,0,0,0,0|0,0,0]=2 75 B11R1.166 CC(=O)C1=C(C=C(C=C1)O)O S4762 [1,1,0,0,0,0|0,0,0]=2 76 B11R1.166 CC1=CC(=C(C=C1)C(=O)C)O S5173 [1,1,0,0,0,0|1,0,0]=3 77 B11R1.166 CC1=CC(=C(C=C1)C(=O)O)O S5519 [1,1,0,0,0,0|1,0,0]=3 78 B11R1.16 C1=CC(=CN=C1)C(=O)NCO S5390 [1,1,0,0,0,0|2,0,0]=4 79 B11R1.36 C1=CC=C(C=C1)C(=O)C(=O)O S6053 [1,1,0,0,0,0|2,0,0]=4 80 B11R1.36 CC(=O)C(=O)C1=CC=CC=C1 S6009 [1,1,0,0,0,0|1,0,0]=3 81 B11R1.36 OC(O)C(=O)C1=CC=CC=C1 S5425 [1,1,0,0,0,0|2,0,0]=4 82 B11R1.222 COC(=O)C1=CC=CC=C1O S3756 [1,1,0,0,0,0|0,0,0]=2 83 B11R1.222 COC(=O)C1=CC=CC=C1O S3756 [1,1,0,0,0,0|0,0,0]=2 84 B11R1.222 COC(=O)C1=NC=CN=C1N S6230 [1,1,0,0,0,0|2,0,0]=4 85 B13R1.17 CCCOC(=O)C1=CC=C(C=C1)O S5405 [0,2,0,0,0,0|0,0,0]=2 86 B13R1.466 CNCC(=O)C1=CC(=C(C=C1)O)O S3185 [0,2,0,0,0,0|1,0,0]=3 87 B13R1.466 CNCC(=O)C1=CC(=C(C=C1)O)O S3185 [0,2,0,0,0,0|1,0,0]=3 88 B13R1.49 COC1=C(C=CC(=C1)C(=O)OC)O S3630 [0,2,0,0,0,0|0,0,0]=2 89 B13R1.2678 COC(=O)C1=CC(=C(C(=C1)O)O)O S3790 [0,2,0,0,0,0|0,0,0]=2 90 B13R1.2678 COC(=O)C1=CC(=C(C(=C1)O)O)O S3790 [0,2,0,0,0,0|0,0,0]=2 91 B13R1.4656 CCC(=O)C1=C(C=C(C=C1O)O)O S4249 [0,2,0,0,0,0|1,0,0]=3 92 B11R2.1 C1CC(=O)C2=CC=CC=C21 S9346 [1,0,0,1,0,0|1,0,0]=3 93 B13R2.3683 C1=CC2=C(C=CC(=O)O2)C=C1O S9364 [0,0,0,1,0,1|1,0,1]=4 94 B13R2.5179 C1=CC2=C(C=C1O)OC=CC2=O S5548 [0,1,0,1,0,0|1,0,1]=4 95 B9R1.11 COC(=O)C1=CC=CO1 S5636 [1,0,0,0,1,0|1,0,0]=3 96 B13R1.14 COC(=O)C=CC1=CC=C(C=C1)O S3873 [0,0,0,0,0,2|0,0,0]=2 97 B13R1.14 COC(=O)C=CC1=CC=C(C=C1)O S3873 [0,0,0,0,0,2|0,0,0]=2