0 B9R1.6 C1=CC(=CN=C1)C(=O)N S1899 [0,0,0,0,0,0|0,0,0]=0 1 B9R1.6 C1=CC(=CN=C1)C(=O)N S1899 [0,0,0,0,0,0|0,0,0]=0 2 B9R1.6 C1=CC(=CN=C1)C(=O)O S1744 [0,0,0,0,0,0|1,0,0]=1 3 B9R1.6 C1=CC(=CN=C1)C(=O)O S1744 [0,0,0,0,0,0|1,0,0]=1 4 B9R1.6 C1=CC=C(C=C1)C(=N)N S4956 [0,0,0,0,0,0|2,0,0]=2 5 B9R1.6 C1=CC=C(C=C1)C(=O)N S4715 [0,0,0,0,0,0|1,0,0]=1 6 B9R1.6 C1=CC=C(C=C1)C(=O)N S4715 [0,0,0,0,0,0|1,0,0]=1 7 B9R1.6 C1=CC=C(C=C1)C(=O)O S4161 [0,0,0,0,0,0|2,0,0]=2 8 B9R1.6 C1=CC=C(C=C1)C(=O)[O-] S3750 [0,0,0,0,0,0|2,0,0]=2 9 B9R1.6 C1=CC=NC(=C1)C(=O)N S4710 [0,0,0,0,0,0|2,0,0]=2 10 B9R1.6 C1=CC=NC(=C1)C(=O)N S4710 [0,0,0,0,0,0|2,0,0]=2 11 B9R1.6 C1=CC=NC(=C1)C(=O)O S6249 [0,0,0,0,0,0|3,0,0]=3 12 B9R1.6 C1=CC=NC(=C1)C(=O)[O-] S6443 [0,0,0,0,0,0|3,0,0]=3 13 B9R1.6 C1=CN=C(C=N1)C(=O)N S1762 [0,0,0,0,0,0|1,0,0]=1 14 B9R1.6 C1=CN=C(C=N1)C(=O)N S1762 [0,0,0,0,0,0|1,0,0]=1 15 B9R1.6 C1=CN=C(C=N1)C(=O)N S1762 [0,0,0,0,0,0|1,0,0]=1 16 B9R1.6 C1=CN=CC=C1C(=O)O S6014 [0,0,0,0,0,0|3,0,0]=3 17 B9R1.6 C1=CN=CC=C1C(=S)N S3686 [0,0,0,0,0,0|2,1,0]=3 18 B9R1.6 CC(=O)C1=CC=CC=C1 S5528 [0,0,0,0,0,0|2,0,0]=2 19 B9R1.6 CC(=O)C1=NC=CN=C1 S6261 [0,0,0,0,0,0|2,0,0]=2 20 B9R1.6 CC(C1=CC=CC=C1)N S6260 [0,0,0,0,0,0|2,0,1]=3 21 B8R1.2 C1=CC=C(C=C1)C=O S5574 [1,0,0,0,0,0|1,0,0]=2 22 B8R1.2 C1=CC=C(C=C1)CO S4600 [1,0,0,0,0,0|1,0,2]=4 23 B8R1.2 C1=CC=C(C=C1)CO S4600 [1,0,0,0,0,0|1,0,2]=4 24 B10R1.13 C1=CC(=CC=C1C(=O)O)N S4510 [0,1,0,0,0,0|2,0,0]=3 25 B10R1.13 C1=CC(=CC=C1C(=O)O)N S4510 [0,1,0,0,0,0|2,0,0]=3 26 B10R1.13 C1=CC(=CC=C1C(=O)O)O S3754 [0,1,0,0,0,0|2,0,0]=3 27 B10R1.13 C1=CC(=CC=C1[N+](=O)[O-])O S6196 [0,1,0,0,0,0|3,0,0]=4 28 B10R1.13 C1=CC(=O)NC=C1C(=O)O S6285 [0,1,0,0,0,0|1,0,1]=3 29 B10R1.15 C1=CN=CC=C1C(=O)NN S1937 [0,1,0,0,0,0|2,0,0]=3 30 B10R1.15 C1=CN=CC=C1C(=O)NN S1937 [0,1,0,0,0,0|2,0,0]=3 31 B10R1.15 COC(=O)C1=CC=CC=N1 S6317 [0,1,0,0,0,0|3,0,0]=4 32 B10R1.15 COC(=O)C1=CN=CC=C1 S6231 [0,1,0,0,0,0|1,0,0]=2 33 B10R1.28 C1=CC=C(C=C1)S(=O)(=O)N S4725 [0,1,0,0,0,0|2,0,0]=3 34 B10R1.28 C1=CC=C(C=C1)S(=O)(=O)N S4725 [0,1,0,0,0,0|2,0,0]=3 35 B10R1.61 C1=CC(=C(N=C1)C(=O)O)O S6252 [0,1,0,0,0,0|3,0,0]=4 36 B10R1.61 C1=CC(=C(N=C1)C(=O)[O-])O S8174 [0,1,0,0,0,0|3,0,0]=4 37 B10R1.61 C1=CC(=C(N=C1)C(=O)[O-])O S8174 [0,1,0,0,0,0|3,0,0]=4 38 B10R1.61 C1=CC(=C(N=C1)C(=O)[O-])O S8174 [0,1,0,0,0,0|3,0,0]=4 39 B10R1.61 C1=CC=C(C(=C1)C(=O)N)O S6404 [0,1,0,0,0,0|1,0,0]=2 40 B10R1.61 C1=CC=C(C(=C1)C(=O)O)O S4539 [0,1,0,0,0,0|2,0,0]=3 41 B10R1.61 C1=CC=C(C(=C1)C(=O)O)O S4539 [0,1,0,0,0,0|2,0,0]=3 42 B10R1.61 C1=CC=C(C(=C1)C(=O)[O-])O S3137 [0,1,0,0,0,0|2,0,0]=3 43 B10R1.61 C1=CC=C(C(=C1)C(=O)[O-])O S3137 [0,1,0,0,0,0|2,0,0]=3 44 B10R1.61 CC(=O)C1=CC=CC=C1O S9375 [0,1,0,0,0,0|2,0,0]=3 45 B10R1.61 CC1=CC=CC=C1C(=O)O S6217 [0,1,0,0,0,0|2,0,0]=3 46 B10R1.113 C1=CC(=CC(=C1)N)C(=O)N S1132 [0,1,0,0,0,0|1,0,0]=2 47 B10R1.113 C1=CC(=CC(=C1)N)C(=O)N S1132 [0,1,0,0,0,0|1,0,0]=2 48 B10R1.113 C1=CC(=CC(=C1)N)C(=O)N S1132 [0,1,0,0,0,0|1,0,0]=2 49 B10R1.113 C1=CC(=CC(=C1)N)C(=O)N S1132 [0,1,0,0,0,0|1,0,0]=2 50 B10R1.113 C1=CC(=CC(=C1)O)C(=O)O S6367 [0,1,0,0,0,0|2,0,0]=3 51 B10R1.113 C1=CC(=C[N+](=C1)[O-])C(=O)N S4785 [0,1,0,0,0,0|0,0,1]=2 52 B10R1.113 C1=CC(=C[N+](=C1)[O-])C(=O)O S4995 [0,1,0,0,0,0|1,0,1]=3 53 B10R1.113 C[N+]1=CC=CC(=C1)C(=O)O S3802 [0,1,0,0,0,0|1,0,1]=3 54 B8R1.7 C1=CN=C(N1)[N+](=O)[O-] S2267 [0,0,0,0,1,0|3,0,0]=4 55 B8R1.7 C1=CN=C(N1)[N+](=O)[O-] S2267 [0,0,0,0,1,0|3,0,0]=4 56 B8R1.7 C1=CN=C(N1)[N+](=O)[O-] S2267 [0,0,0,0,1,0|3,0,0]=4 57 B8R1.7 C1=CNC(=C1)C(=O)O S5832 [0,0,0,0,1,0|1,0,1]=3 58 B8R1.7 C1=COC(=C1)C(=O)O S4864 [0,0,0,0,1,0|2,0,0]=3 59 B8R1.7 C1=COC=C1C(=O)O S6097 [0,0,0,0,1,0|2,0,0]=3 60 B7R0.4 CC=CC=CC(=O)O S4983 [1,0,1,0,0,0|1,0,1]=4 61 B7R1.3 C1=CC(=O)NC=C1 S6360 [2,0,0,0,0,0|2,0,0]=4 62 B7R1.3 C1=CN=CC=C1N S5028 [2,0,0,0,0,0|2,0,0]=4 63 B9R1.1 C1=CC(=CC=C1C=O)O S6008 [1,1,0,0,0,0|1,0,0]=3 64 B9R1.8 C1=CC=C(C=C1)CC=O S9357 [1,1,0,0,0,0|1,0,0]=3 65 B9R1.8 C1=CC=C(C=C1)CCN S5346 [1,1,0,0,0,0|1,0,1]=4 66 B9R1.8 C1=CC=C(C=C1)CCN S5347 [1,1,0,0,0,0|1,0,1]=4 67 B9R1.11 COC(=O)C1=CC=CO1 S5636 [0,1,0,0,1,0|2,0,0]=4 68 B9R1.35 CC1=CC(=NN1)C(=O)O S5434 [0,1,0,0,1,0|2,0,0]=4 69 B9R1.35 CC1=CC(=NN1)C(=O)O S5434 [0,1,0,0,1,0|2,0,0]=4 70 B9R1.41 C1=NC(=C(N1)C(=O)N)N S3651 [0,1,0,0,1,0|1,0,0]=3 71 B11R1.20 C1=CC(=CC=C1CC(=O)O)O S4863 [0,1,0,0,0,1|2,0,0]=4 72 B11R1.36 C1=CC=C(C=C1)C(=O)C(=O)O S6053 [0,1,0,0,0,1|2,0,0]=4 73 B11R1.36 C1=CC=C(C=C1)C(C(=O)O)O S9003 [0,1,0,0,0,1|2,0,0]=4 74 B11R1.36 CC(=O)C(=O)C1=CC=CC=C1 S6009 [0,1,0,0,0,1|2,0,0]=4 75 B11R1.36 CC(C1=CC=CC=C1)C(=O)O S6321 [0,1,0,0,0,1|2,0,0]=4 76 B11R1.86 C1=CC=C(C(=C1)CC(=O)O)O S6154 [0,1,0,0,0,1|2,0,0]=4 77 B11R1.3 COC1=NC=C(C=C1)C(=O)N S6779 [0,2,0,0,0,0|0,0,0]=2 78 B11R1.19 C1=CC(=CC=C1N)S(=O)(=O)N S1685 [0,2,0,0,0,0|2,0,0]=4 79 B11R1.19 C1=CC(=CC=C1N)S(=O)(=O)N S1685 [0,2,0,0,0,0|2,0,0]=4 80 B11R1.21 C1=CC(=C(C=C1C(=O)O)N)O S6361 [0,2,0,0,0,0|2,0,0]=4 81 B11R1.21 C1=CC(=C(C=C1C(=O)O)O)Br S5444 [0,2,0,0,0,0|2,0,0]=4 82 B11R1.21 C1=CC(=C(C=C1C(=O)O)O)O S3975 [0,2,0,0,0,0|2,0,0]=4 83 B11R1.21 CC1=C(C=CC(=C1)C(=O)O)O S6297 [0,2,0,0,0,0|2,0,0]=4 84 B11R1.22 C1=CC(=CC=C1C(=O)CBr)O S3696 [0,2,0,0,0,0|2,0,0]=4 85 B11R1.22 C1=CC(=CC=C1C(=O)CBr)O S3696 [0,2,0,0,0,0|2,0,0]=4 86 B11R1.22 CCC(=O)C1=CC=C(C=C1)O S5396 [0,2,0,0,0,0|2,0,0]=4 87 B11R1.22 COC(=O)C1=CC=C(C=C1)O S3985 [0,2,0,0,0,0|2,0,0]=4 88 B11R1.166 C1=CC(=C(C=C1Cl)O)C(=O)O S3691 [0,2,0,0,0,0|2,0,0]=4 89 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)O S4404 [0,2,0,0,0,0|2,0,0]=4 90 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)O S4404 [0,2,0,0,0,0|2,0,0]=4 91 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)O S5211 [0,2,0,0,0,0|2,0,0]=4 92 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)[O-] S4073 [0,2,0,0,0,0|2,0,0]=4 93 B11R1.166 C1=CC(=C(C=C1N)O)C(=O)[O-] S4073 [0,2,0,0,0,0|2,0,0]=4 94 B11R1.166 C1=CC(=C(C=C1O)O)C(=O)O S6293 [0,2,0,0,0,0|2,0,0]=4 95 B11R1.166 CC(=O)C1=C(C=C(C=C1)O)O S4762 [0,2,0,0,0,0|2,0,0]=4 96 B11R1.166 CC1=CC(=C(C=C1)C(=O)C)O S5173 [0,2,0,0,0,0|2,0,0]=4 97 B11R1.166 CC1=CC(=C(C=C1)C(=O)O)O S5519 [0,2,0,0,0,0|2,0,0]=4 98 B11R1.16 C1=CC(=CN=C1)C(=O)NCO S5390 [0,2,0,0,0,0|0,0,0]=2 99 B11R1.222 COC(=O)C1=CC=CC=C1O S3756 [0,2,0,0,0,0|2,0,0]=4 100 B11R1.222 COC(=O)C1=CC=CC=C1O S3756 [0,2,0,0,0,0|2,0,0]=4 101 B11R1.222 COC(=O)C1=NC=CN=C1N S6230 [0,2,0,0,0,0|2,0,0]=4 102 B11R1.87 C1=CC=C(C(=C1)N)S(=O)(=O)N S4998 [0,2,0,0,0,0|2,0,0]=4 103 B11R1.53 COC1=CC=CC=C1C(=O)O S6295 [0,2,0,0,0,0|2,0,0]=4 104 B11R1.156 C1=CC(=C(C(=C1)O)C(=O)O)O S6031 [0,2,0,0,0,0|2,0,0]=4 105 B11R1.159 C1=CC(=C(C(=C1)O)O)C(=O)O S4946 [0,2,0,0,0,0|2,0,0]=4 106 B11R1.167 C1=C(N=C(C(=O)N1)C(=O)N)F S7975 [0,2,0,0,0,0|1,0,1]=4 107 B11R1.167 C1=C(N=C(C(=O)N1)C(=O)N)F S7975 [0,2,0,0,0,0|1,0,1]=4 108 B11R1.167 C1=C(N=C(C(=O)N1)C(=O)N)F S7975 [0,2,0,0,0,0|1,0,1]=4 109 B11R1.167 C1=C(N=C(C(=O)N1)C(=O)N)F S7975 [0,2,0,0,0,0|1,0,1]=4 110 B11R1.167 C1=CC(=C(C=C1N)C(=O)O)O S1681 [0,2,0,0,0,0|2,0,0]=4 111 B11R1.167 C1=CC(=C(C=C1N)C(=O)O)O S1681 [0,2,0,0,0,0|2,0,0]=4 112 B11R1.167 C1=CC(=C(C=C1O)C(=O)O)O S3799 [0,2,0,0,0,0|2,0,0]=4 113 B11R1.167 CC(=O)C1=C(C=CC(=C1)O)O S9374 [0,2,0,0,0,0|2,0,0]=4 114 B11R1.74 C1=C(C=C(C=C1O)Cl)C(=O)O S5400 [0,2,0,0,0,0|2,0,0]=4 115 B11R1.74 C1=C(C=C(C=C1O)O)C(=O)O S6160 [0,2,0,0,0,0|2,0,0]=4 116 B11R1.266 COC1=CC=CC(=C1)C(=O)N S5449 [0,2,0,0,0,0|1,0,0]=3 117 B11R1.266 COC1=CC=CC(=C1)C(=O)O S6025 [0,2,0,0,0,0|2,0,0]=4 118 B11R2.10 C1=CC=C2C(=C1)NC(=O)O2 S5575 [0,0,0,1,0,1|1,0,0]=3 119 B11R2.10 C1C2=CC=CC=C2NC1=O S4861 [0,0,0,1,0,1|1,0,0]=3 120 B11R2.1 C1CC(=O)C2=CC=CC=C21 S9346 [0,1,0,1,0,0|2,0,0]=4 121 B11R2.1 CC1=CNC2=CC=CC=C12 S4959 [0,1,0,1,0,0|2,0,0]=4 122 B11R1.91 C1=CC=C(C=C1)C=CC(=O)O S3677 [0,0,0,0,0,2|2,0,0]=4 123 B11R1.91 C1=CC=C(C=C1)CCC(=O)O S6254 [0,0,0,0,0,2|2,0,0]=4 124 B11R1.91 CC(=O)CCC1=CC=CC=C1 S9376 [0,0,0,0,0,2|2,0,0]=4 125 B11R1.91 CC(=O)OCC1=CC=CC=C1 S5576 [0,0,0,0,0,2|2,0,0]=4