0 B11R2.1 C1CC(=O)C2=CC=CC=C21 S9346 [0,0,0,0,0,0|1,0,0]=1 1 B11R2.1 CC1=CNC2=CC=CC=C12 S4959 [0,0,0,0,0,0|3,0,0]=3 2 B10R2.7 C1=CC=C2C(=C1)C=CN2 S6358 [1,0,0,0,0,0|2,0,0]=3 3 B12R2.1 C1=CC=C2C(=C1)C(=CN2)CO S2313 [0,1,0,0,0,0|2,0,1]=4 4 B12R2.1 C1=CC=C2C(=C1)C(=CN2)CO S2313 [0,1,0,0,0,0|2,0,1]=4 5 B12R2.18 C1=CC=C2C(=C1)C(=O)C(=O)N2 S4717 [0,1,0,0,0,0|2,0,0]=3 6 B12R2.18 C1=CC=C2C(=C1)C(=O)C(=O)N2 S4717 [0,1,0,0,0,0|2,0,0]=3 7 B12R2.612 B1(C2=C(CO1)C=C(C=C2)F)O S4996 [0,1,0,0,0,0|1,0,1]=3 8 B12R2.612 C1=CC2=C(C=C1F)NNC2=O S0727 [0,1,0,0,0,0|2,0,0]=3 9 B12R2.612 C1=CC2=C(C=C1F)NNC2=O S0727 [0,1,0,0,0,0|2,0,0]=3 10 B10R1.15 C1=CN=CC=C1C(=O)NN S1937 [0,0,1,0,0,0|3,0,0]=4 11 B10R1.15 C1=CN=CC=C1C(=O)NN S1937 [0,0,1,0,0,0|3,0,0]=4 12 B10R1.15 COC(=O)C1=CC=CC=N1 S6317 [0,0,1,0,0,0|1,0,0]=2 13 B10R1.15 COC(=O)C1=CN=CC=C1 S6231 [0,0,1,0,0,0|1,0,0]=2 14 B10R1.17 C1=CC=C(C=C1)C=CC=O S3763 [0,0,1,0,0,0|1,0,1]=3 15 B10R1.17 C1=CC=C(C=C1)CN=C=S S4783 [0,0,1,0,0,0|1,1,1]=4 16 B10R1.61 C1=CC(=C(N=C1)C(=O)O)O S6252 [0,0,1,0,0,0|2,0,0]=3 17 B10R1.61 C1=CC(=C(N=C1)C(=O)[O-])O S8174 [0,0,1,0,0,0|2,0,1]=4 18 B10R1.61 C1=CC(=C(N=C1)C(=O)[O-])O S8174 [0,0,1,0,0,0|2,0,1]=4 19 B10R1.61 C1=CC(=C(N=C1)C(=O)[O-])O S8174 [0,0,1,0,0,0|2,0,1]=4 20 B10R1.61 C1=CC=C(C(=C1)C(=O)N)O S6404 [0,0,1,0,0,0|2,0,0]=3 21 B10R1.61 C1=CC=C(C(=C1)C(=O)O)O S4539 [0,0,1,0,0,0|1,0,0]=2 22 B10R1.61 C1=CC=C(C(=C1)C(=O)O)O S4539 [0,0,1,0,0,0|1,0,0]=2 23 B10R1.61 C1=CC=C(C(=C1)C(=O)[O-])O S3137 [0,0,1,0,0,0|1,0,1]=3 24 B10R1.61 C1=CC=C(C(=C1)C(=O)[O-])O S3137 [0,0,1,0,0,0|1,0,1]=3 25 B10R1.61 CC(=O)C1=CC=CC=C1O S9375 [0,0,1,0,0,0|2,0,0]=3 26 B10R1.61 CC1=CC=CC=C1C(=O)O S6217 [0,0,1,0,0,0|0,0,0]=1 27 B12R2.24 C1=CC=C2C(=C1)C=CC(=O)O2 S4170 [0,0,0,0,0,1|1,0,1]=3 28 B12R2.24 C1=CC=C2C=C(C=CC2=C1)O S6035 [0,0,0,0,0,1|1,0,2]=4 29 B12R2.24 C1CC(=O)OC2=CC=CC=C21 S9379 [0,0,0,0,0,1|1,0,0]=2 30 B12R2.1081 C1=CC=C2C(=C1)C(=O)NC=N2 S9360 [0,0,0,0,0,1|1,0,1]=3 31 B12R2.1081 C1=CC=C2C(=C1)C(=O)O[Bi]O2 S4032 [0,0,0,0,0,1|1,0,0]=2 32 B9R1.6 C1=CC(=CN=C1)C(=O)N S1899 [1,0,1,0,0,0|2,0,0]=4 33 B9R1.6 C1=CC(=CN=C1)C(=O)N S1899 [1,0,1,0,0,0|2,0,0]=4 34 B9R1.6 C1=CC(=CN=C1)C(=O)O S1744 [1,0,1,0,0,0|1,0,0]=3 35 B9R1.6 C1=CC(=CN=C1)C(=O)O S1744 [1,0,1,0,0,0|1,0,0]=3 36 B9R1.6 C1=CC=C(C=C1)C(=N)N S4956 [1,0,1,0,0,0|2,0,0]=4 37 B9R1.6 C1=CC=C(C=C1)C(=O)N S4715 [1,0,1,0,0,0|1,0,0]=3 38 B9R1.6 C1=CC=C(C=C1)C(=O)N S4715 [1,0,1,0,0,0|1,0,0]=3 39 B9R1.6 C1=CC=C(C=C1)C(=O)O S4161 [1,0,1,0,0,0|0,0,0]=2 40 B9R1.6 C1=CC=C(C=C1)C(=O)[O-] S3750 [1,0,1,0,0,0|0,0,1]=3 41 B9R1.6 C1=CC=NC(=C1)C(=O)N S4710 [1,0,1,0,0,0|2,0,0]=4 42 B9R1.6 C1=CC=NC(=C1)C(=O)N S4710 [1,0,1,0,0,0|2,0,0]=4 43 B9R1.6 C1=CC=NC(=C1)C(=O)O S6249 [1,0,1,0,0,0|1,0,0]=3 44 B9R1.6 C1=CC=NC(=C1)C(=O)[O-] S6443 [1,0,1,0,0,0|1,0,1]=4 45 B9R1.6 C1=CN=CC=C1C(=O)O S6014 [1,0,1,0,0,0|1,0,0]=3 46 B9R1.6 CC(=O)C1=CC=CC=C1 S5528 [1,0,1,0,0,0|0,0,0]=2 47 B9R1.6 CC(=O)C1=NC=CN=C1 S6261 [1,0,1,0,0,0|2,0,0]=4 48 B9R1.6 CC(C1=CC=CC=C1)N S6260 [1,0,1,0,0,0|1,0,1]=4 49 B9R1.8 C1=CC=C(C=C1)CC=O S9357 [1,0,1,0,0,0|0,0,0]=2 50 B9R1.8 C1=CC=C(C=C1)CCN S5346 [1,0,1,0,0,0|1,0,1]=4 51 B9R1.8 C1=CC=C(C=C1)CCN S5347 [1,0,1,0,0,0|1,0,1]=4 52 B9R1.8 C1=CC=C(C=C1)CCO S3703 [1,0,1,0,0,0|0,0,2]=4 53 B9R1.15 C1=CC=C(C(=C1)CO)O S5562 [1,0,1,0,0,0|0,0,1]=3 54 B9R1.15 COC1=CC=CC=C1O S3872 [1,0,1,0,0,0|2,0,0]=4 55 B11R1.16 C1=CC(=CN=C1)C(=O)NCO S5390 [0,1,1,0,0,0|2,0,0]=4 56 B11R1.22 C1=CC(=CC=C1C(=O)CBr)O S3696 [0,1,1,0,0,0|2,0,0]=4 57 B11R1.22 C1=CC(=CC=C1C(=O)CBr)O S3696 [0,1,1,0,0,0|2,0,0]=4 58 B11R1.22 CCC(=O)C1=CC=C(C=C1)O S5396 [0,1,1,0,0,0|1,0,0]=3 59 B11R1.22 COC(=O)C1=CC=C(C=C1)O S3985 [0,1,1,0,0,0|0,0,0]=2 60 B11R1.36 C1=CC=C(C=C1)C(=O)C(=O)O S6053 [0,1,1,0,0,0|2,0,0]=4 61 B11R1.36 CC(=O)C(=O)C1=CC=CC=C1 S6009 [0,1,1,0,0,0|1,0,0]=3 62 B11R1.36 OC(O)C(=O)C1=CC=CC=C1 S5425 [0,1,1,0,0,0|2,0,0]=4 63 B11R1.222 COC(=O)C1=CC=CC=C1O S3756 [0,1,1,0,0,0|0,0,0]=2 64 B11R1.222 COC(=O)C1=CC=CC=C1O S3756 [0,1,1,0,0,0|0,0,0]=2 65 B11R1.222 COC(=O)C1=NC=CN=C1N S6230 [0,1,1,0,0,0|2,0,0]=4 66 B11R1.28 C1=CC=C(C=C1)COCCO S1660 [0,1,1,0,0,0|0,0,2]=4 67 B11R1.91 C1=CC=C(C=C1)C=CC(=O)O S3677 [0,1,1,0,0,0|1,0,1]=4 68 B11R1.91 C1=CC=C(C=C1)CCC(=O)O S6254 [0,1,1,0,0,0|1,0,0]=3 69 B11R1.91 CC(=O)CCC1=CC=CC=C1 S9376 [0,1,1,0,0,0|1,0,0]=3 70 B11R1.91 CC(=O)OCC1=CC=CC=C1 S5576 [0,1,1,0,0,0|0,0,0]=2 71 B11R1.53 COC1=CC=CC=C1C(=O)O S6295 [0,1,1,0,0,0|2,0,0]=4 72 B11R1.87 C1=CC=C(C(=C1)N)S(=O)(=O)O S6032 [0,1,1,0,0,0|2,0,0]=4 73 B11R1.156 C1=CC(=C(C(=C1)O)C(=O)O)O S6031 [0,1,1,0,0,0|1,0,0]=3 74 B11R1.159 C1=CC(=C(C(=C1)O)O)C(=O)O S4946 [0,1,1,0,0,0|1,0,0]=3 75 B11R1.166 C1=CC(=C(C=C1Cl)O)C(=O)O S3691 [0,1,1,0,0,0|1,0,0]=3 76 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)O S4404 [0,1,1,0,0,0|1,0,0]=3 77 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)O S4404 [0,1,1,0,0,0|1,0,0]=3 78 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)O S5211 [0,1,1,0,0,0|1,0,0]=3 79 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)[O-] S4073 [0,1,1,0,0,0|1,0,1]=4 80 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)[O-] S4073 [0,1,1,0,0,0|1,0,1]=4 81 B11R1.166 C1=CC(=C(C=C1O)O)C(=O)O S6293 [0,1,1,0,0,0|1,0,0]=3 82 B11R1.166 CC(=O)C1=C(C=C(C=C1)O)O S4762 [0,1,1,0,0,0|2,0,0]=4 83 B11R1.166 CC1=CC(=C(C=C1)C(=O)C)O S5173 [0,1,1,0,0,0|2,0,0]=4 84 B11R1.166 CC1=CC(=C(C=C1)C(=O)O)O S5519 [0,1,1,0,0,0|1,0,0]=3 85 B11R1.167 C1=CC(=C(C=C1N)C(=O)O)O S1681 [0,1,1,0,0,0|1,0,0]=3 86 B11R1.167 C1=CC(=C(C=C1N)C(=O)O)O S1681 [0,1,1,0,0,0|1,0,0]=3 87 B11R1.167 C1=CC(=C(C=C1O)C(=O)O)O S3799 [0,1,1,0,0,0|1,0,0]=3 88 B11R1.167 CC(=O)C1=C(C=CC(=C1)O)O S9374 [0,1,1,0,0,0|2,0,0]=4 89 B11R2.10 C1C2=CC=CC=C2NC1=O S4861 [1,1,0,0,0,0|2,0,0]=4 90 B11R2.36 C1=CC2=C(C=CN2)C=C1Br S5439 [1,1,0,0,0,0|2,0,0]=4 91 B13R2.155 C1=CC(=CC2=C1C=CC(=O)N2)O S3936 [0,1,0,0,0,1|1,0,1]=4 92 B13R2.155 C1=CC(=CC2=C1C=CC(=O)O2)O S3675 [0,1,0,0,0,1|1,0,1]=4 93 B13R2.155 C1CC(=O)NC2=C1C=CC(=C2)O S4767 [0,1,0,0,0,1|1,0,0]=3 94 B13R2.328 C1=CC=C2C(=C1)C(=O)NC(=O)N2 S5166 [0,1,0,0,0,1|1,0,1]=4 95 B13R2.328 C1=CC=C2C(=C1)C(=O)NC(=O)O2 S4555 [0,1,0,0,0,1|1,0,1]=4 96 B13R2.328 C1=CC=C2C(=C1)C(=O)NC(=O)O2 S4555 [0,1,0,0,0,1|1,0,1]=4 97 B13R2.3683 C1=CC2=C(C=CC(=O)O2)C=C1O S9364 [0,1,0,0,0,1|1,0,1]=4 98 B13R2.3683 CC1=CC2=C(C=C1)OC(=O)C=C2 S4802 [0,1,0,0,0,1|1,0,1]=4 99 B13R2.371 C1=CC=C2C(=O)C=CC(=O)C2=C1 S9342 [0,1,0,0,0,1|1,0,1]=4 100 B13R2.72 C1=CC=C2C(=C1)C(=CN2)C(=O)O S4860 [0,2,0,0,0,0|2,0,0]=4 101 B13R2.12159 C1=CC=C2C(=C1)C(=O)NS2(=O)=O S4819 [0,2,0,0,0,0|2,0,0]=4 102 B13R2.12159 C1=CC=C2C(=C1)C(=O)NS2(=O)=O S8326 [0,2,0,0,0,0|2,0,0]=4 103 B13R2.12159 C1=CC=C2C(=C1)C(=O)NS2(=O)=O S8326 [0,2,0,0,0,0|2,0,0]=4 104 B13R2.12159 C1=CC=C2C(=C1)C(=O)NS2(=O)=O S8326 [0,2,0,0,0,0|2,0,0]=4 105 B13R2.12159 C1=CC=C2C(=C1)C(=O)[N-]S2(=O)=O S6052 [0,2,0,0,0,0|2,0,0]=4 106 B9R1.11 COC(=O)C1=CC=CO1 S5636 [0,0,1,0,1,0|1,0,0]=3 107 B11R1.86 C1=CC=C(C(=C1)CC(=O)O)O S6154 [0,0,1,0,0,1|1,0,0]=3