0 B10R1.61 C1=CC(=C(N=C1)C(=O)O)O S6252 [0,0,0,0,0,0|1,0,0]=1 1 B10R1.61 C1=CC(=C(N=C1)C(=O)[O-])O S8174 [0,0,0,0,0,0|1,0,1]=2 2 B10R1.61 C1=CC(=C(N=C1)C(=O)[O-])O S8174 [0,0,0,0,0,0|1,0,1]=2 3 B10R1.61 C1=CC(=C(N=C1)C(=O)[O-])O S8174 [0,0,0,0,0,0|1,0,1]=2 4 B10R1.61 C1=CC=C(C(=C1)C(=O)N)O S6404 [0,0,0,0,0,0|1,0,0]=1 5 B10R1.61 C1=CC=C(C(=C1)C(=O)O)O S4539 [0,0,0,0,0,0|0,0,0]=0 6 B10R1.61 C1=CC=C(C(=C1)C(=O)O)O S4539 [0,0,0,0,0,0|0,0,0]=0 7 B10R1.61 C1=CC=C(C(=C1)C(=O)[O-])O S3137 [0,0,0,0,0,0|0,0,1]=1 8 B10R1.61 C1=CC=C(C(=C1)C(=O)[O-])O S3137 [0,0,0,0,0,0|0,0,1]=1 9 B10R1.61 CC(=O)C1=CC=CC=C1O S9375 [0,0,0,0,0,0|1,0,0]=1 10 B10R1.61 CC1=CC=CC=C1C(=O)O S6217 [0,0,0,0,0,0|1,0,0]=1 11 B9R1.6 C1=CC(=CN=C1)C(=O)N S1899 [1,0,0,0,0,0|2,0,0]=3 12 B9R1.6 C1=CC(=CN=C1)C(=O)N S1899 [1,0,0,0,0,0|2,0,0]=3 13 B9R1.6 C1=CC(=CN=C1)C(=O)O S1744 [1,0,0,0,0,0|1,0,0]=2 14 B9R1.6 C1=CC(=CN=C1)C(=O)O S1744 [1,0,0,0,0,0|1,0,0]=2 15 B9R1.6 C1=CC=C(C=C1)C(=N)N S4956 [1,0,0,0,0,0|2,0,0]=3 16 B9R1.6 C1=CC=C(C=C1)C(=O)N S4715 [1,0,0,0,0,0|1,0,0]=2 17 B9R1.6 C1=CC=C(C=C1)C(=O)N S4715 [1,0,0,0,0,0|1,0,0]=2 18 B9R1.6 C1=CC=C(C=C1)C(=O)O S4161 [1,0,0,0,0,0|0,0,0]=1 19 B9R1.6 C1=CC=C(C=C1)C(=O)[O-] S3750 [1,0,0,0,0,0|0,0,1]=2 20 B9R1.6 C1=CC=NC(=C1)C(=O)N S4710 [1,0,0,0,0,0|2,0,0]=3 21 B9R1.6 C1=CC=NC(=C1)C(=O)N S4710 [1,0,0,0,0,0|2,0,0]=3 22 B9R1.6 C1=CC=NC(=C1)C(=O)O S6249 [1,0,0,0,0,0|1,0,0]=2 23 B9R1.6 C1=CC=NC(=C1)C(=O)[O-] S6443 [1,0,0,0,0,0|1,0,1]=3 24 B9R1.6 C1=CN=C(C=N1)C(=O)N S1762 [1,0,0,0,0,0|3,0,0]=4 25 B9R1.6 C1=CN=C(C=N1)C(=O)N S1762 [1,0,0,0,0,0|3,0,0]=4 26 B9R1.6 C1=CN=C(C=N1)C(=O)N S1762 [1,0,0,0,0,0|3,0,0]=4 27 B9R1.6 C1=CN=CC=C1C(=O)O S6014 [1,0,0,0,0,0|1,0,0]=2 28 B9R1.6 C1=CN=CC=C1C(=S)N S3686 [1,0,0,0,0,0|2,1,0]=4 29 B9R1.6 CC(=O)C1=CC=CC=C1 S5528 [1,0,0,0,0,0|1,0,0]=2 30 B9R1.6 CC(=O)C1=NC=CN=C1 S6261 [1,0,0,0,0,0|3,0,0]=4 31 B9R1.6 CC(C1=CC=CC=C1)N S6260 [1,0,0,0,0,0|2,0,1]=4 32 B9R1.15 C1=CC=C(C(=C1)CO)O S5562 [1,0,0,0,0,0|0,0,1]=2 33 B9R1.15 COC1=CC=CC=C1O S3872 [1,0,0,0,0,0|2,0,0]=3 34 B11R1.53 COC1=CC=CC=C1C(=O)O S6295 [0,1,0,0,0,0|0,0,0]=1 35 B11R1.87 C1=CC=C(C(=C1)N)S(=O)(=O)N S4998 [0,1,0,0,0,0|2,0,1]=4 36 B11R1.87 C1=CC=C(C(=C1)N)S(=O)(=O)O S6032 [0,1,0,0,0,0|2,0,0]=3 37 B11R1.156 C1=CC(=C(C(=C1)O)C(=O)O)O S6031 [0,1,0,0,0,0|0,0,0]=1 38 B11R1.159 C1=CC(=C(C(=C1)O)O)C(=O)O S4946 [0,1,0,0,0,0|0,0,0]=1 39 B11R1.166 C1=CC(=C(C=C1Cl)O)C(=O)O S3691 [0,1,0,0,0,0|0,0,0]=1 40 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)O S4404 [0,1,0,0,0,0|0,0,0]=1 41 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)O S4404 [0,1,0,0,0,0|0,0,0]=1 42 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)O S5211 [0,1,0,0,0,0|0,0,0]=1 43 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)[O-] S4073 [0,1,0,0,0,0|0,0,1]=2 44 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)[O-] S4073 [0,1,0,0,0,0|0,0,1]=2 45 B11R1.166 C1=CC(=C(C=C1O)O)C(=O)O S6293 [0,1,0,0,0,0|0,0,0]=1 46 B11R1.166 CC(=O)C1=C(C=C(C=C1)O)O S4762 [0,1,0,0,0,0|1,0,0]=2 47 B11R1.166 CC1=CC(=C(C=C1)C(=O)C)O S5173 [0,1,0,0,0,0|1,0,0]=2 48 B11R1.166 CC1=CC(=C(C=C1)C(=O)O)O S5519 [0,1,0,0,0,0|0,0,0]=1 49 B11R1.166 CC1=CC(=C(C=C1)C(C)C)O S5157 [0,1,0,0,0,0|2,0,1]=4 50 B11R1.167 C1=CC(=C(C=C1N)C(=O)O)O S1681 [0,1,0,0,0,0|0,0,0]=1 51 B11R1.167 C1=CC(=C(C=C1N)C(=O)O)O S1681 [0,1,0,0,0,0|0,0,0]=1 52 B11R1.167 C1=CC(=C(C=C1O)C(=O)O)O S3799 [0,1,0,0,0,0|0,0,0]=1 53 B11R1.167 CC(=O)C1=C(C=CC(=C1)O)O S9374 [0,1,0,0,0,0|1,0,0]=2 54 B11R1.222 COC(=O)C1=CC=CC=C1O S3756 [0,1,0,0,0,0|0,0,0]=1 55 B11R1.222 COC(=O)C1=CC=CC=C1O S3756 [0,1,0,0,0,0|0,0,0]=1 56 B11R1.222 COC(=O)C1=NC=CN=C1N S6230 [0,1,0,0,0,0|3,0,0]=4 57 B11R2.1 C1CC(=O)C2=CC=CC=C21 S9346 [0,0,0,1,0,0|2,0,0]=3 58 B11R2.1 CC1=CNC2=CC=CC=C12 S4959 [0,0,0,1,0,0|3,0,0]=4 59 B11R1.86 C1=CC=C(C(=C1)CC(=O)O)O S6154 [0,0,0,0,0,1|0,0,0]=1 60 B8R1.2 C1=CC=C(C=C1)C=O S5574 [2,0,0,0,0,0|0,0,0]=2 61 B8R1.2 C1=CC=C(C=C1)CO S4600 [2,0,0,0,0,0|0,0,1]=3 62 B8R1.2 C1=CC=C(C=C1)CO S4600 [2,0,0,0,0,0|0,0,1]=3 63 B8R1.5 C1=CC=C(C(=C1)O)O S6305 [2,0,0,0,0,0|0,0,0]=2 64 B8R1.5 CC1=C(O)C=CC=C1 S6199 [2,0,0,0,0,0|0,0,1]=3 65 B10R1.13 C1=CC(=CC=C1C(=O)O)N S4510 [1,1,0,0,0,0|0,0,0]=2 66 B10R1.13 C1=CC(=CC=C1C(=O)O)N S4510 [1,1,0,0,0,0|0,0,0]=2 67 B10R1.13 C1=CC(=CC=C1C(=O)O)O S3754 [1,1,0,0,0,0|0,0,0]=2 68 B10R1.13 C1=CC(=CC=C1[N+](=O)[O-])O S6196 [1,1,0,0,0,0|1,0,1]=4 69 B10R1.13 C1=CC(=O)NC=C1C(=O)O S6285 [1,1,0,0,0,0|1,0,0]=3 70 B10R1.15 C1=CN=CC=C1C(=O)NN S1937 [1,1,0,0,0,0|2,0,0]=4 71 B10R1.15 C1=CN=CC=C1C(=O)NN S1937 [1,1,0,0,0,0|2,0,0]=4 72 B10R1.15 COC(=O)C1=CC=CC=N1 S6317 [1,1,0,0,0,0|1,0,0]=3 73 B10R1.15 COC(=O)C1=CN=CC=C1 S6231 [1,1,0,0,0,0|1,0,0]=3 74 B10R1.28 C1=CC=C(C=C1)S(=O)(=O)N S4725 [1,1,0,0,0,0|1,0,1]=4 75 B10R1.28 C1=CC=C(C=C1)S(=O)(=O)N S4725 [1,1,0,0,0,0|1,0,1]=4 76 B10R1.113 C1=CC(=CC(=C1)N)C(=O)N S1132 [1,1,0,0,0,0|1,0,0]=3 77 B10R1.113 C1=CC(=CC(=C1)N)C(=O)N S1132 [1,1,0,0,0,0|1,0,0]=3 78 B10R1.113 C1=CC(=CC(=C1)N)C(=O)N S1132 [1,1,0,0,0,0|1,0,0]=3 79 B10R1.113 C1=CC(=CC(=C1)N)C(=O)N S1132 [1,1,0,0,0,0|1,0,0]=3 80 B10R1.113 C1=CC(=CC(=C1)O)C(=O)O S6367 [1,1,0,0,0,0|0,0,0]=2 81 B10R1.113 C1=CC(=C[N+](=C1)[O-])C(=O)N S4785 [1,1,0,0,0,0|2,0,0]=4 82 B10R1.113 C1=CC(=C[N+](=C1)[O-])C(=O)O S4995 [1,1,0,0,0,0|1,0,0]=3 83 B10R1.113 C[N+]1=CC=CC(=C1)C(=O)O S3802 [1,1,0,0,0,0|1,0,0]=3 84 B10R1.4 C[N+]1=CC=CC=C1C=NO S4575 [1,1,0,0,0,0|2,0,0]=4 85 B10R1.4 C[N+]1=CC=CC=C1C=NO S4575 [1,1,0,0,0,0|2,0,0]=4 86 B10R1.4 C[N+]1=CC=CC=C1C=NO S5100 [1,1,0,0,0,0|2,0,0]=4 87 B10R1.25 C1=CC(=C(C=C1Cl)Cl)CO S6067 [1,1,0,0,0,0|1,0,1]=4 88 B12R1.75 CC(=O)NC1=CC=CC=C1SC S0210 [0,1,0,0,0,1|1,1,0]=4 89 B12R1.75 CC(=O)NC1=CC=CC=C1SC S0210 [0,1,0,0,0,1|1,1,0]=4 90 B12R1.127 C1=CC(=C(C=C1O)CC(=O)O)O S9352 [0,1,0,0,0,1|0,0,0]=2 91 B12R1.127 C1=CC(=C(C=C1O)CC(=O)O)O S9352 [0,1,0,0,0,1|0,0,0]=2 92 B12R1.261 C1=CC(=C(N=C1)C(=O)O)C(=O)O S3624 [0,2,0,0,0,0|1,0,0]=3 93 B12R1.261 C1=CC=C(C(=C1)C(=O)O)C(=O)O S6215 [0,2,0,0,0,0|0,0,0]=2 94 B12R1.283 CCOC1=CC=CC=C1C(=O)N S4524 [0,2,0,0,0,0|1,0,0]=3 95 B12R1.283 CCOC1=CC=CC=C1C(=O)N S4524 [0,2,0,0,0,0|1,0,0]=3 96 B12R1.128 C1=CC(=C(C=C1O)S(=O)(=O)O)O S4152 [0,2,0,0,0,0|1,0,0]=3 97 B12R1.128 C1=CC(=C(C=C1O)S(=O)(=O)[O-])O S4881 [0,2,0,0,0,0|1,0,1]=4 98 B12R1.1000 CC(=O)C1=C(C=C(C=C1O)O)O S4784 [0,2,0,0,0,0|1,0,0]=3 99 B12R1.1000 CC1=CC(=C(C(=O)O1)C(=O)C)O S6235 [0,2,0,0,0,0|2,0,0]=4 100 B12R1.3441 COC(=O)C1=C(C=CC=C1Cl)Cl S0831 [0,2,0,0,0,0|1,0,0]=3 101 B12R1.3441 COC(=O)C1=C(C=CC=C1Cl)Cl S0831 [0,2,0,0,0,0|1,0,0]=3 102 B12R1.893 C1=CC(=C(C(=C1C(=O)O)O)O)O S6018 [0,2,0,0,0,0|0,0,0]=2 103 B12R1.452 CC(=O)C1=C(C=C(C=C1)OC)O S2339 [0,2,0,0,0,0|1,0,0]=3 104 B12R1.452 CC(=O)C1=C(C=C(C=C1)OC)O S2339 [0,2,0,0,0,0|1,0,0]=3 105 B12R1.452 COC1=CC(=C(C=C1)C(=O)O)O S5160 [0,2,0,0,0,0|0,0,0]=2 106 B12R1.453 COC1=CC(=C(C=C1)O)C(=O)O S6319 [0,2,0,0,0,0|0,0,0]=2 107 B10R1.66 C1=C(NC=N1)C=CC(=O)O S9449 [0,0,1,1,0,0|2,0,0]=4 108 B10R2.7 C1=CC=C2C(=C1)C=CN2 S6358 [1,0,0,1,0,0|2,0,0]=4 109 B12R2.24 C1=CC=C2C(=C1)C=CC(=O)O2 S4170 [0,0,0,1,0,1|2,0,0]=4 110 B12R2.24 C1=CC=C2C=C(C=CC2=C1)O S6035 [0,0,0,1,0,1|2,0,0]=4 111 B12R2.24 C1CC(=O)OC2=CC=CC=C21 S9379 [0,0,0,1,0,1|2,0,0]=4 112 B12R2.1081 C1=CC=C2C(=C1)C(=O)NC=N2 S9360 [0,1,0,1,0,0|2,0,0]=4 113 B12R2.1081 C1=CC=C2C(=C1)C(=O)O[Bi]O2 S4032 [0,1,0,1,0,0|0,0,0]=2 114 B12R2.612 C1=CC2=C(C=C1F)NNC2=O S0727 [0,1,0,1,0,0|2,0,0]=4 115 B12R2.612 C1=CC2=C(C=C1F)NNC2=O S0727 [0,1,0,1,0,0|2,0,0]=4 116 B12R2.1 C1=CC=C2C(=C1)C(=CN2)CO S2313 [0,1,0,1,0,0|2,0,0]=4 117 B12R2.1 C1=CC=C2C(=C1)C(=CN2)CO S2313 [0,1,0,1,0,0|2,0,0]=4 118 B12R2.18 C1=CC=C2C(=C1)C(=O)C(=O)N2 S4717 [0,1,0,1,0,0|1,0,1]=4 119 B12R2.18 C1=CC=C2C(=C1)C(=O)C(=O)N2 S4717 [0,1,0,1,0,0|1,0,1]=4 120 B8R1.7 C1=CNC(=C1)C(=O)O S5832 [1,0,0,0,1,0|1,0,0]=3 121 B8R1.7 C1=COC(=C1)C(=O)O S4864 [1,0,0,0,1,0|1,0,0]=3 122 B8R1.7 C1=COC=C1C(=O)O S6097 [1,0,0,0,1,0|1,0,0]=3