0 B8R1.1 CC1=CNC(C=O)=N1 18048 [0,0,0,0,0,0|2,0,2]=4 1 B8R1.1 CC1=CSC(CO)=N1 26246 [0,0,0,0,0,0|2,0,0]=2 2 B8R1.1 CC1=NC(C=O)=CO1 18743 [0,0,0,0,0,0|2,0,2]=4 3 B8R1.1 CC1=NC(CN)=CS1 17362 [0,0,0,0,0,0|3,0,0]=3 4 B8R1.1 CC1=NC=C(C=O)S1 26308 [0,0,0,0,0,0|1,1,2]=4 5 B8R1.1 CC1=NN=C(CN)O1 18178 [0,0,0,0,0,0|3,0,0]=3 6 B8R1.1 CC1=NN=C(CN)O1 19328 [0,0,0,0,0,0|3,0,0]=3 7 B8R1.1 CC1=NOC(CN)=C1 19321 [0,0,0,0,0,0|4,0,0]=4 8 B8R1.1 CCC1=NC(C)=CN1 26930 [0,0,0,0,0,0|3,0,0]=3 9 B8R1.1 CCN1C=C[N+](C)=C1 31319 [0,0,0,0,0,0|4,0,0]=4 10 B8R1.1 CCN1C=C[N+](C)=C1 31410 [0,0,0,0,0,0|4,0,0]=4 11 B8R1.1 CCN1C=C[N+](C)=C1 31411 [0,0,0,0,0,0|4,0,0]=4 12 B8R1.1 CN1C=C(CN)C=N1 17300 [0,0,0,0,0,0|4,0,0]=4 13 B8R1.1 CN1C=CC(C=O)=N1 17423 [0,0,0,0,0,0|2,0,2]=4 14 B8R1.1 CN1C=NC(CCl)=N1 18896 [0,0,0,0,0,0|4,0,0]=4 15 B8R1.1 CN1C=NC(CO)=C1 17817 [0,0,0,0,0,0|3,0,0]=3 16 B8R1.1 N#CC1=CC=C(Br)S1 25726 [0,0,0,0,0,0|2,1,1]=4 17 B8R1.1 NC1=NC(CCl)=CS1 18990 [0,0,0,0,0,0|4,0,0]=4 18 B8R1.1 O=CC1=CC=C(Br)S1 17121 [0,0,0,0,0,0|1,1,2]=4 19 B8R1.1 OCC1=CSC(Br)=N1 24018 [0,0,0,0,0,0|3,0,0]=3 20 B7R1.1 CCC1=NC=CN1 26929 [1,0,0,0,0,0|3,0,0]=4 21 B7R1.1 CNC1=CC=CS1 29398 [1,0,0,0,0,0|2,1,0]=4 22 B7R1.1 ClCC1=CSC=N1 28601 [1,0,0,0,0,0|3,0,0]=4 23 B7R1.1 ClCC1=NC=CO1 18709 [1,0,0,0,0,0|2,0,0]=3 24 B7R1.1 N#CC1=CN=CO1 20848 [1,0,0,0,0,0|2,0,1]=4 25 B7R1.1 NCC1=CC=NN1 17985 [1,0,0,0,0,0|3,0,0]=4 26 B7R1.1 NCC1=CC=NO1 18182 [1,0,0,0,0,0|2,0,0]=3 27 B7R1.1 NCC1=CN=CO1 20845 [1,0,0,0,0,0|2,0,0]=3 28 B7R1.1 NCC1=CN=CS1 19378 [1,0,0,0,0,0|2,1,0]=4 29 B7R1.1 NCC1=COC=N1 20843 [1,0,0,0,0,0|3,0,0]=4 30 B7R1.1 NCC1=COC=N1 20844 [1,0,0,0,0,0|3,0,0]=4 31 B7R1.1 NCC1=CSC=N1 19377 [1,0,0,0,0,0|3,0,0]=4 32 B7R1.1 NCC1=NC=CN1 17521 [1,0,0,0,0,0|3,0,0]=4 33 B7R1.1 NCC1=NC=CN1 18174 [1,0,0,0,0,0|3,0,0]=4 34 B7R1.1 NCC1=NC=CS1 19376 [1,0,0,0,0,0|2,1,0]=4 35 B7R1.1 O=CC1=CC=CO1 32011 [1,0,0,0,0,0|0,0,2]=3 36 B7R1.1 O=CC1=CC=CS1 26946 [1,0,0,0,0,0|0,1,2]=4 37 B7R1.1 O=CC1=CN=CO1 19473 [1,0,0,0,0,0|1,0,2]=4 38 B7R1.1 O=CC1=NC=CO1 19466 [1,0,0,0,0,0|1,0,2]=4 39 B7R1.1 OCC1=CC=CS1 14033 [1,0,0,0,0,0|0,1,0]=2 40 B7R1.1 OCC1=CC=NO1 17531 [1,0,0,0,0,0|1,0,0]=2 41 B7R1.1 OCC1=CN=CS1 28873 [1,0,0,0,0,0|1,1,0]=3 42 B7R1.1 OCC1=COC=C1 26943 [1,0,0,0,0,0|2,0,0]=3 43 B7R1.1 OCC1=CSC=N1 28872 [1,0,0,0,0,0|2,0,0]=3 44 B7R1.1 OCC1=NC=CS1 24020 [1,0,0,0,0,0|1,1,0]=3 45 B7R1.1 SCC1=CC=CO1 31196 [1,0,0,0,0,0|0,1,0]=2 46 B7R1.2 CC1=CC(C)=NN1 24489 [1,0,0,0,0,0|3,0,0]=4 47 B7R1.2 CC1=CN=C(N)N1 19128 [1,0,0,0,0,0|3,0,0]=4 48 B7R1.2 CC1=CNC(C)=N1 27471 [1,0,0,0,0,0|2,0,0]=3 49 B7R1.2 CC1=CSC(Br)=N1 17973 [1,0,0,0,0,0|3,0,0]=4 50 B7R1.2 CC1=CSC(Cl)=N1 18699 [1,0,0,0,0,0|3,0,0]=4 51 B7R1.2 O=C1C=CC(=O)O1 02328 [1,0,0,0,0,0|1,0,1]=3 52 B9R1.7 CNCC1=CSC(C)=N1 18205 [0,1,0,0,0,0|3,0,0]=4 53 B9R1.21 N#CC1=CC=C(CN)S1 20371 [0,1,0,0,0,0|1,1,1]=4 54 B9R1.22 CC1=C(CBr)OC(=O)O1 26236 [0,1,0,0,0,0|3,0,0]=4 55 B9R1.35 CC1=CSC(C(C)C)=N1 27529 [0,1,0,0,0,0|3,0,0]=4 56 B9R1.35 CC1=NC(C(=O)O)=CS1 17250 [0,1,0,0,0,0|2,0,1]=4 57 B9R1.35 CC1=NC(C(C)N)=CS1 17872 [0,1,0,0,0,0|3,0,0]=4 58 B9R1.35 CN1C=CC(C(=O)O)=N1 17051 [0,1,0,0,0,0|2,0,1]=4 59 B9R1.35 O=C(O)C1=CC=C(Br)S1 27864 [0,1,0,0,0,0|1,1,1]=4 60 B9R1.35 O=C(O)C1=CC=C(Cl)S1 27602 [0,1,0,0,0,0|1,1,1]=4 61 B9R1.132 CN1C(CO)=CN=C1N 18237 [0,1,0,0,0,0|3,0,0]=4 62 B7R0.4 C\C=C\C=C\C(=O)O 01526 [0,0,1,0,0,0|2,0,1]=4 63 B9R1.1 BrCC1=CC=C(Br)C=C1 07248 [0,0,0,0,0,1|3,0,0]=4 64 B9R1.1 CC1=CC=C(CCl)C=C1 06828 [0,0,0,0,0,1|2,0,0]=3 65 B9R1.1 CC1=CC=C(CO)C=C1 15163 [0,0,0,0,0,1|1,0,0]=2 66 B9R1.1 CC1=CN=C(C#N)C=C1 28914 [0,0,0,0,0,1|2,0,1]=4 67 B9R1.1 CC1=NC=C(C#N)C=C1 27540 [0,0,0,0,0,1|2,0,1]=4 68 B9R1.1 CCC1=CC=C(Br)C=C1 26736 [0,0,0,0,0,1|3,0,0]=4 69 B9R1.1 COC1=CC=C(C)C=C1 27173 [0,0,0,0,0,1|3,0,0]=4 70 B9R1.1 COC1=CC=C(C)C=N1 29129 [0,0,0,0,0,1|3,0,0]=4 71 B9R1.1 COC1=CC=C(C)N=C1 29217 [0,0,0,0,0,1|3,0,0]=4 72 B9R1.1 ClCC1=CN=C(Cl)C=C1 27917 [0,0,0,0,0,1|3,0,0]=4 73 B9R1.1 NC1=CC=C(CCl)N=C1 29166 [0,0,0,0,0,1|3,0,0]=4 74 B9R1.1 NC1=CC=C(CO)C=C1 29757 [0,0,0,0,0,1|2,0,0]=3 75 B9R1.1 NCC1=CC=C(Br)N=C1 19332 [0,0,0,0,0,1|3,0,0]=4 76 B9R1.1 NCC1=CC=C(O)C=C1 17203 [0,0,0,0,0,1|3,0,0]=4 77 B9R1.1 OCC1=CC=C(Cl)C=C1 31156 [0,0,0,0,0,1|2,0,0]=3 78 B9R1.1 OCC1=CC=C(F)C=C1 30025 [0,0,0,0,0,1|2,0,0]=3 79 B9R1.1 OCC1=CC=C(O)C=C1 00198 [0,0,0,0,0,1|2,0,0]=3 80 B9R1.1 OCC1=CN=C(Br)C=C1 17561 [0,0,0,0,0,1|2,0,0]=3 81 B9R1.1 OCC1=NC=C(Cl)C=C1 26335 [0,0,0,0,0,1|2,0,0]=3 82 B9R1.2 BrCC1=CC(Br)=CC=C1 00425 [0,0,0,0,0,1|3,0,0]=4 83 B9R1.2 CC1=CC(C#N)=NC=C1 27929 [0,0,0,0,0,1|2,0,1]=4 84 B9R1.2 CC1=CC(CN)=NC=C1 26193 [0,0,0,0,0,1|2,0,0]=3 85 B9R1.2 CC1=CN=CC(CCl)=C1 29342 [0,0,0,0,0,1|2,0,0]=3 86 B9R1.2 CC1=NC(CCl)=CC=C1 28539 [0,0,0,0,0,1|2,0,0]=3 87 B9R1.2 CC1=NC(CN)=CC=C1 17766 [0,0,0,0,0,1|2,0,0]=3 88 B9R1.2 CCC1=CC(Br)=NC=C1 28599 [0,0,0,0,0,1|3,0,0]=4 89 B9R1.2 CCC1=CC(N)=NC=C1 27934 [0,0,0,0,0,1|3,0,0]=4 90 B9R1.2 CCC1=CC=CC(Br)=C1 28104 [0,0,0,0,0,1|3,0,0]=4 91 B9R1.2 CCC1=CC=CC(O)=C1 26816 [0,0,0,0,0,1|3,0,0]=4 92 B9R1.2 CCC1=CC=CC(O)=C1 29553 [0,0,0,0,0,1|3,0,0]=4 93 B9R1.2 CCC1=NC(C)=CC=C1 27484 [0,0,0,0,0,1|2,0,0]=3 94 B9R1.2 COC1=CC=CC(C)=N1 28841 [0,0,0,0,0,1|3,0,0]=4 95 B9R1.2 COC1=NC=CC(C)=C1 28913 [0,0,0,0,0,1|3,0,0]=4 96 B9R1.2 ClC1=CC(CBr)=CC=C1 14035 [0,0,0,0,0,1|3,0,0]=4 97 B9R1.2 FC1=CC(CBr)=CC=C1 07254 [0,0,0,0,0,1|3,0,0]=4 98 B9R1.2 NCC1=CC(I)=CC=C1 28182 [0,0,0,0,0,1|3,0,0]=4 99 B9R1.2 NCC1=CC=CC(I)=C1 27339 [0,0,0,0,0,1|3,0,0]=4 100 B9R1.2 OCC1=CC(F)=CC=C1 31155 [0,0,0,0,0,1|2,0,0]=3 101 B9R1.2 OCC1=NC(Br)=CC=C1 24708 [0,0,0,0,0,1|2,0,0]=3 102 B6R0.2 CC(=O)OC(C)=O 00819 [1,0,1,0,0,0|2,0,0]=4 103 B6R0.2 CC(=O)OC(C)=O 30148 [1,0,1,0,0,0|2,0,0]=4 104 B6R0.6 CC\C=C/CCO 29788 [1,0,1,0,0,0|0,0,2]=4 105 B6R1.2 CC1=CSC=N1 26939 [2,0,0,0,0,0|2,0,0]=4 106 B6R1.2 CC1=NC=CN1 26928 [2,0,0,0,0,0|2,0,0]=4 107 B6R1.2 NC1=CC=CS1 28483 [2,0,0,0,0,0|1,1,0]=4 108 B6R1.2 NC1=NC=CO1 29492 [2,0,0,0,0,0|2,0,0]=4 109 B8R1.7 CC(=O)C1=CC=CO1 29786 [1,1,0,0,0,0|0,0,2]=4 110 B8R1.7 CC(N)C1=CC=NO1 18519 [1,1,0,0,0,0|2,0,0]=4 111 B8R1.7 O=C(O)C1=CC=CN1 24486 [1,1,0,0,0,0|1,0,1]=4 112 B8R1.7 O=C(O)C1=CC=CO1 31538 [1,1,0,0,0,0|0,0,1]=3 113 B8R1.7 O=C(O)C1=CN=CO1 17808 [1,1,0,0,0,0|1,0,1]=4 114 B8R1.7 O=C(O)C1=NC=CO1 19468 [1,1,0,0,0,0|1,0,1]=4 115 B8R1.8 CNCC1=CC=CS1 17366 [1,1,0,0,0,0|1,1,0]=4 116 B8R1.18 CC1=CC(=O)OC1=O 02295 [1,1,0,0,0,0|1,0,1]=4 117 B8R1.18 CC1=NN(C)C(N)=C1 16993 [1,1,0,0,0,0|2,0,0]=4 118 B8R1.18 CC1=NN(C)C=C1N 26223 [1,1,0,0,0,0|2,0,0]=4 119 B10R1.1 OCCC1=CC=C(Cl)C=C1 26850 [0,1,0,0,0,1|2,0,0]=4 120 B10R1.3 COC1=CC=C(CCl)C=C1 00213 [0,1,0,0,0,1|2,0,0]=4 121 B10R1.3 COC1=CC=C(CO)C=C1 00699 [0,1,0,0,0,1|1,0,0]=3 122 B10R1.3 NCC1=CC=C(CO)C=C1 17557 [0,1,0,0,0,1|1,0,0]=3 123 B10R1.13 CC(O)C1=CC=C(Br)C=C1 26914 [0,1,0,0,0,1|2,0,0]=4 124 B10R1.13 CC1=CC=C(B(O)O)C=C1 30418 [0,1,0,0,0,1|2,0,0]=4 125 B10R1.13 CC1=CC=C(C(C)C)C=C1 27775 [0,1,0,0,0,1|2,0,0]=4 126 B10R1.13 CC1=CC=C(C(C)N)C=C1 24701 [0,1,0,0,0,1|2,0,0]=4 127 B10R1.13 CC1=CC=C(C(C)N)N=C1 18435 [0,1,0,0,0,1|2,0,0]=4 128 B10R1.13 CC1=CC=C(C(C)O)C=C1 27421 [0,1,0,0,0,1|1,0,0]=3 129 B10R1.13 O=C1C=CC(C(=O)O)=CO1 28092 [0,1,0,0,0,1|1,0,1]=4 130 B10R1.25 CC1=CC(Br)=CC=C1CO 29345 [0,1,0,0,0,1|2,0,0]=4 131 B10R1.25 CC1=CC(Cl)=CC=C1CO 28919 [0,1,0,0,0,1|2,0,0]=4 132 B10R1.176 CC1=C(Br)C=CC(CO)=C1 29912 [0,1,0,0,0,1|2,0,0]=4 133 B10R1.176 CC1=C(C)C=C(CN)C=C1 29260 [0,1,0,0,0,1|2,0,0]=4 134 B10R1.176 CC1=CC=C(CO)C=C1N 27832 [0,1,0,0,0,1|1,0,0]=3 135 B10R1.176 CCC1=CN=C(C)C(Br)=C1 29458 [0,1,0,0,0,1|2,0,0]=4 136 B10R1.176 O=C1C=C(CO)OC=C1O 21857 [0,1,0,0,0,1|1,0,0]=3 137 B10R1.2 CCC1=CC=CC(C)=C1O 28454 [0,1,0,0,0,1|2,0,0]=4 138 B10R1.8 CC1=CC(CBr)=NC(C)=C1 24062 [0,1,0,0,0,1|2,0,0]=4 139 B10R1.8 CC1=CC(CO)=NC(C)=C1 26132 [0,1,0,0,0,1|1,0,0]=3 140 B10R1.30 CC1=CC=C(N)C(CO)=C1 27828 [0,1,0,0,0,1|1,0,0]=3 141 B10R1.30 NC1=C(CO)C=C(Br)C=N1 17818 [0,1,0,0,0,1|2,0,0]=4 142 B10R1.113 CC1=CC=CC(C(=O)O)=C1 29915 [0,1,0,0,0,1|1,0,1]=4 143 B10R1.113 CC1=CC=NC(B(O)O)=C1 17489 [0,1,0,0,0,1|2,0,0]=4 144 B10R1.113 CC1=CC=NC(C(C)N)=C1 18431 [0,1,0,0,0,1|2,0,0]=4 145 B10R1.113 CC1=CN=CC(C(=O)O)=C1 28423 [0,1,0,0,0,1|1,0,1]=4 146 B10R1.113 CC1=NC(B(O)O)=CC=C1 17516 [0,1,0,0,0,1|2,0,0]=4 147 B10R1.172 CCC1=CC=CC(CC)=N1 24049 [0,1,0,0,0,1|2,0,0]=4 148 B10R1.172 COC1=CC=CC(CBr)=C1 14049 [0,1,0,0,0,1|2,0,0]=4 149 B10R1.172 COC1=CC=CC(CCl)=C1 07251 [0,1,0,0,0,1|2,0,0]=4 150 B10R1.172 ClCC1=CC=CC(CCl)=N1 28153 [0,1,0,0,0,1|2,0,0]=4 151 B10R1.172 O=CC1=NC(CO)=CC=C1 26347 [0,1,0,0,0,1|1,0,1]=4 152 B10R1.172 OCC1=CC=CC(CO)=N1 24517 [0,1,0,0,0,1|1,0,0]=3 153 B10R1.14 COC(=O)C1=CN=C(C)O1 18745 [0,2,0,0,0,0|1,0,1]=4 154 B10R1.54 CC1=NC(CC(=O)O)=CS1 17131 [0,2,0,0,0,0|2,0,0]=4 155 B10R1.54 CC1=NN(CC(=O)O)C=C1 17224 [0,2,0,0,0,0|2,0,0]=4 156 B10R1.31 O=C(O)C1=CC=C(CO)O1 31899 [0,2,0,0,0,0|0,0,1]=3 157 B10R1.59 CC1=CC(C)=C(C(=O)O)N1 17255 [0,2,0,0,0,0|1,0,1]=4 158 B8R1.2 OCC1=CC=CC=C1 00371 [0,0,1,1,0,0|1,0,1]=4 159 B8R1.2 OCC1=CC=CN=C1 27054 [0,0,1,1,0,0|2,0,0]=4 160 B8R1.2 OCC1=CC=CN=N1 26187 [0,0,1,1,0,0|2,0,0]=4 161 B8R1.3 CC1=CC=C(O)C=C1 02046 [0,0,1,1,0,0|1,0,1]=4 162 B8R1.3 CC1=CN=C(O)C=C1 28671 [0,0,1,1,0,0|2,0,0]=4 163 B8R1.3 CC1=NC=C(O)C=C1 27039 [0,0,1,1,0,0|1,0,1]=4 164 B8R1.5 OC1=C(O)C=CC=C1 00500 [0,0,1,1,0,0|0,0,2]=4