0 B9R1.6 C[C@H](N)C1=CC=CN=N1 P20592 [0,0,0,0,0,0|3,0,1]=4 1 B9R1.6 C[C@H](N)C1=CN=CN=C1 AT25776 [0,0,0,0,0,0|3,0,1]=4 2 B9R1.6 C[C@H](N)C1=NC=CC=N1 AT18259 [0,0,0,0,0,0|3,0,1]=4 3 B9R1.6 C[C@H](N)C1=NC=NC=C1 F15538 [0,0,0,0,0,0|3,0,1]=4 4 B10R1.13 CC(=O)C1=NN=C(O)C=C1 Y11094 [0,1,0,0,0,0|2,0,0]=3 5 B10R1.13 CC(C)C1=NC=C(N)C=C1 Y14829 [0,1,0,0,0,0|2,0,1]=4 6 B10R1.13 CC1=NC=C([C@H](C)N)C=C1 D96455 [0,1,0,0,0,0|2,0,1]=4 7 B10R1.13 C[C@H](N)C1=CN=C(Br)C=C1 Y14749 [0,1,0,0,0,0|2,0,1]=4 8 B10R1.13 C[C@H](N)C1=CN=C(Cl)C=C1 D96437 [0,1,0,0,0,0|2,0,1]=4 9 B10R1.13 C[C@H](N)C1=CN=C(Cl)C=C1 Y12111 [0,1,0,0,0,0|2,0,1]=4 10 B10R1.13 C[C@H](N)C1=NC=C(Cl)C=C1 96125 [0,1,0,0,0,0|2,0,1]=4 11 B10R1.13 C[C@H](N)C1=NC=C(Cl)C=C1 Y12227 [0,1,0,0,0,0|2,0,1]=4 12 B10R1.13 C[C@H](N)C1=NC=C(Cl)C=C1 Y14559 [0,1,0,0,0,0|2,0,1]=4 13 B10R1.13 C[C@H](N)C1=NC=C(F)C=C1 Y10226 [0,1,0,0,0,0|2,0,1]=4 14 B10R1.13 NC(=O)C1=CN=C(Cl)N=C1 D72721 [0,1,0,0,0,0|3,0,0]=4 15 B10R1.13 NC(=O)C1=NC=C(O)N=C1 11939 [0,1,0,0,0,0|3,0,0]=4 16 B10R1.13 O=[N+]([O-])[13C]1=[13CH][13CH]=[13C](F)[13CH]=[13CH]1 35002 [0,1,0,0,0,0|2,0,0]=3 17 B10R1.15 C=C[C@H](N)C1=CC=CC=C1 Y10835 [0,1,0,0,0,0|1,0,2]=4 18 B10R1.15 N[C@@H](CF)C1=CC=CC=C1 72624 [0,1,0,0,0,0|1,0,1]=3 19 B10R1.61 CC(C)C1=C(Br)C=NC=C1 AT12875 [0,1,0,0,0,0|2,0,1]=4 20 B10R1.61 CC1=C(C(=O)O)C=NN=C1 37530 [0,1,0,0,0,0|3,0,0]=4 21 B10R1.61 CN(C)C1=CC=CN=C1N W19197 [0,1,0,0,0,0|3,0,0]=4 22 B10R1.61 C[C@H](N)C1=C(F)C=CC=N1 74085 [0,1,0,0,0,0|2,0,1]=4 23 B10R1.61 C[C@H](N)C1=C(F)C=CC=N1 74087 [0,1,0,0,0,0|2,0,1]=4 24 B10R1.61 C[C@H](N)C1=C(O)C=CC=C1 Y13669 [0,1,0,0,0,0|1,0,1]=3 25 B10R1.61 O=C(O)C1=C(F)C=NC=N1 P13931 [0,1,0,0,0,0|3,0,0]=4 26 B10R1.61 O=C(O)C1=C(S)C=CC=N1 D94966 [0,1,0,0,0,0|2,0,0]=3 27 B10R1.113 CC(=O)C1=NC(N)=CC=C1 D85223 [0,1,0,0,0,0|1,0,0]=2 28 B10R1.113 CC1=CC(C(=O)O)=CN=N1 P12606 [0,1,0,0,0,0|3,0,0]=4 29 B10R1.113 C[C@H](N)C1=CC(Br)=CN=C1 D96410 [0,1,0,0,0,0|2,0,1]=4 30 B10R1.113 C[C@H](N)C1=CC(Cl)=NC=C1 N11109 [0,1,0,0,0,0|2,0,1]=4 31 B10R1.113 C[C@H](N)C1=CC(F)=CN=C1 Y11455 [0,1,0,0,0,0|2,0,1]=4 32 B10R1.113 C[C@H](N)C1=CC(F)=NC=C1 90835 [0,1,0,0,0,0|2,0,1]=4 33 B10R1.113 C[C@H](N)C1=CC(O)=NC=C1 D85248 [0,1,0,0,0,0|2,0,1]=4 34 B10R1.113 C[C@H](N)C1=CC(O)=NC=C1 Y14013 [0,1,0,0,0,0|2,0,1]=4 35 B10R1.113 C[C@H](N)C1=CC(O)=NC=C1 Y14014 [0,1,0,0,0,0|2,0,1]=4 36 B10R1.113 C[C@H](N)C1=CC=CC(Br)=N1 90541 [0,1,0,0,0,0|2,0,1]=4 37 B10R1.113 C[C@H](N)C1=CC=CC(F)=N1 Y13928 [0,1,0,0,0,0|2,0,1]=4 38 B10R1.113 C[C@H](N)C1=CC=CC(N)=C1 Y14695 [0,1,0,0,0,0|1,0,1]=3 39 B10R1.113 C[C@H](N)C1=CC=CC(O)=C1 D85250 [0,1,0,0,0,0|1,0,1]=3 40 B10R1.113 NC(=O)C1=CC(Cl)=CN=C1 D79763 [0,1,0,0,0,0|2,0,0]=3 41 B10R1.113 O=C(O)C1=CC(Cl)=CN=N1 C71768 [0,1,0,0,0,0|3,0,0]=4 42 B10R2.6 C1=CC=C([C@@H]2CN2)C=C1 86778 [0,0,0,1,0,0|1,0,1]=3 43 B8R1.7 C[C@H](N)C1=CC=CO1 Y14798 [0,0,0,0,1,0|2,0,1]=4 44 B8R1.7 C[C@H](N)C1=CC=CS1 Y14840 [0,0,0,0,1,0|2,0,1]=4 45 B8R1.7 C[C@H](N)C1=COC=C1 D81573 [0,0,0,0,1,0|2,0,1]=4 46 B10R1.18 CC(=O)NC1=NC=NC=C1 78895 [0,0,0,0,0,1|2,0,0]=3 47 B10R1.18 O=C(O)CC1=NN=CC=C1 P15950 [0,0,0,0,0,1|3,0,0]=4 48 B9R1.1 C=CC1=CN=C(Br)C=C1 68606 [1,1,0,0,0,0|1,0,1]=4 49 B9R1.1 C=CC1=CNC(=O)C=C1 W19299 [1,1,0,0,0,0|1,0,1]=4 50 B9R1.1 CC1=CN=C(C=O)N=C1 38637 [1,1,0,0,0,0|2,0,0]=4 51 B9R1.1 CC1=NN=C(C=O)C=C1 97332 [1,1,0,0,0,0|2,0,0]=4 52 B9R1.1 O=CC1=NC=C(F)C=N1 38374 [1,1,0,0,0,0|2,0,0]=4 53 B9R1.2 CC1=CC=NC(C=O)=N1 P10996 [1,1,0,0,0,0|2,0,0]=4 54 B9R1.2 O=CC1=NC=CC(Cl)=N1 F19651 [1,1,0,0,0,0|2,0,0]=4 55 B9R1.2 O=CC1=NC=CC(F)=C1 P11634 [1,1,0,0,0,0|1,0,0]=3 56 B9R1.8 CSCC1=NC=CC=C1 W19655 [1,1,0,0,0,0|1,0,1]=4 57 B9R1.15 CSC1=C(N)N=CC=C1 D83379 [1,1,0,0,0,0|2,0,0]=4 58 B9R1.15 NC1=C(C=O)C=CN=C1 25684 [1,1,0,0,0,0|1,0,0]=3 59 B9R1.15 NC1=CN=CN=C1C=O P14889 [1,1,0,0,0,0|2,0,0]=4 60 B9R1.35 O=C(O)C1=CC(Cl)=CO1 P20559 [0,1,0,0,1,0|2,0,0]=4 61 B9R1.35 O=C(O)C1=CC(F)=CN1 W11739 [0,1,0,0,1,0|2,0,0]=4 62 B9R1.41 CC(=O)C1=C(C)N=CO1 Y13954 [0,1,0,0,1,0|2,0,0]=4 63 B9R1.41 CC(=O)C1=CSC=C1Cl 82933 [0,1,0,0,1,0|1,0,0]=3 64 B11R1.20 C[C@H](N)CC1=CC=C(Br)C=C1 Y14339 [0,1,0,0,0,1|1,0,1]=4 65 B11R1.20 O=C(O)CC1=CN=C(Br)C=C1 AB22208 [0,1,0,0,0,1|2,0,0]=4 66 B11R1.36 C[C@@H](O)[C@H](N)C1=CC=CC=C1 Y10854 [0,1,0,0,0,1|0,0,2]=4 67 B11R1.36 C[C@H](O)[C@H](N)C1=CC=CC=C1 N15521 [0,1,0,0,0,1|0,0,2]=4 68 B11R1.36 C[C@H](O)[C@H](N)C1=CC=CC=C1 Y10855 [0,1,0,0,0,1|0,0,2]=4 69 B11R1.36 C[C@H](O)[C@H](N)C1=CC=CC=C1 Y11162 [0,1,0,0,0,1|0,0,2]=4 70 B11R1.36 O=C(O)[C@H](O)C1=CC=CC=C1 D78838 [0,1,0,0,0,1|1,0,0]=3 71 B11R1.40 CC[C@H](N)CC1=CC=CC=C1 Y13611 [0,1,0,0,0,1|1,0,1]=4 72 B11R1.40 CC[C@H](N)CC1=CC=CC=C1 Y13862 [0,1,0,0,0,1|1,0,1]=4 73 B11R1.40 COC(=O)CC1=CN=NC=C1 37090 [0,1,0,0,0,1|2,0,0]=4 74 B11R1.40 C[C@@H](CO)OC1=CC=CC=C1 98059 [0,1,0,0,0,1|0,0,2]=4 75 B11R1.86 C[C@H](N)CC1=C(F)C=CC=C1 D96033 [0,1,0,0,0,1|1,0,1]=4 76 B11R1.86 NC1=CC=CN=C1CC(=O)O D96389 [0,1,0,0,0,1|2,0,0]=4 77 B11R1.86 O=C(O)CC1=C(Cl)C=CC=N1 AT11209 [0,1,0,0,0,1|2,0,0]=4 78 B11R1.157 C[C@H](N)CC1=CC=CC(Cl)=C1 D96393 [0,1,0,0,0,1|1,0,1]=4 79 B11R1.157 NC1=CC=CC(CC(=O)O)=N1 F18201 [0,1,0,0,0,1|2,0,0]=4 80 B11R1.3 C#CC1=CN=C(C(=O)O)C=C1 55104 [0,2,0,0,0,0|2,0,0]=4 81 B11R1.3 CC(=O)C1=CC=C(CN)C=C1 C76094 [0,2,0,0,0,0|0,0,0]=2 82 B11R1.3 CN(C)C1=CC=C(NN)C=C1 C74403 [0,2,0,0,0,0|2,0,0]=4 83 B11R1.3 C[C@H](N)C1=CC=C(C#N)C=C1 I11173 [0,2,0,0,0,0|1,0,1]=4 84 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 AT22917 [0,2,0,0,0,0|2,0,0]=4 85 B11R1.21 CC(=O)C1=CC(Cl)=C(C)C=C1 F20825 [0,2,0,0,0,0|0,0,0]=2 86 B11R1.21 CC1=C(F)C=C(C(=O)O)N=C1 W19243 [0,2,0,0,0,0|2,0,0]=4 87 B11R1.21 C[C@H](N)C1=CC(F)=C(O)C=C1 Y13967 [0,2,0,0,0,0|1,0,1]=4 88 B11R1.21 O=C(O)C1=CC=C(F)C(F)=N1 D74727 [0,2,0,0,0,0|2,0,0]=4 89 B11R1.21 O=C(O)C1=CC=C(O)C(=O)N1 O11445 [0,2,0,0,0,0|2,0,0]=4 90 B11R1.22 CCC(=O)C1=NC=C(Br)C=N1 C72382 [0,2,0,0,0,0|2,0,0]=4 91 B11R1.22 CN[C@@H](C)C1=CC=C(Br)C=C1 Y13906 [0,2,0,0,0,0|1,0,1]=4 92 B11R1.22 CN[C@@H](C)C1=CC=C(C)C=C1 Y13931 [0,2,0,0,0,0|1,0,1]=4 93 B11R1.22 CN[C@@H](C)C1=CC=C(F)C=C1 Y13728 [0,2,0,0,0,0|1,0,1]=4 94 B11R1.22 COC(=O)C1=NC=C(N)C=N1 82661 [0,2,0,0,0,0|2,0,0]=4 95 B11R1.166 CC(=O)C1=NC=C(Br)C=C1Cl D79869 [0,2,0,0,0,0|1,0,0]=3 96 B11R1.166 C[C@H](N)C1=C(Br)C=C(F)C=C1 20175 [0,2,0,0,0,0|1,0,1]=4 97 B11R1.166 C[C@H](N)C1=C(O)C=C(F)C=C1 Y11759 [0,2,0,0,0,0|1,0,1]=4 98 B11R1.166 C[C@H](N)C1=C(O)C=C(F)C=C1 Y11760 [0,2,0,0,0,0|1,0,1]=4 99 B11R1.166 NC1=CC(F)=CN=C1C(=O)O P17500 [0,2,0,0,0,0|2,0,0]=4 100 B11R1.7 C#CC(C)(C)C1=CC=CC=C1 C12343 [0,2,0,0,0,0|1,0,1]=4 101 B11R1.12 CN[C@@H](CO)C1=CC=CC=C1 O10205 [0,2,0,0,0,0|0,0,2]=4 102 B11R1.12 CN[C@@H](CO)C1=CC=CC=C1 Y13039 [0,2,0,0,0,0|0,0,2]=4 103 B11R1.23 CN[C@@H](C)C1=CC(C)=CC=C1 Y11427 [0,2,0,0,0,0|1,0,1]=4 104 B11R1.23 CN[C@@H](C)C1=CC=CC(Cl)=C1 Y12191 [0,2,0,0,0,0|1,0,1]=4 105 B11R1.23 CN[C@@H](C)C1=CC=CC(F)=C1 Y13726 [0,2,0,0,0,0|1,0,1]=4 106 B11R1.23 CN[C@@H](C)C1=CC=CC(F)=C1 Y13727 [0,2,0,0,0,0|1,0,1]=4 107 B11R1.23 COC(=O)C1=CN=CC(I)=N1 W19701 [0,2,0,0,0,0|2,0,0]=4 108 B11R1.23 COC(=O)C1=NC=CC(Cl)=N1 P20760 [0,2,0,0,0,0|2,0,0]=4 109 B11R1.222 COC(=O)C1=C(C)C=NN=C1 38774 [0,2,0,0,0,0|2,0,0]=4 110 B11R1.155 CS(=O)(=O)C1=NC=CC(Br)=C1 D70863 [0,2,0,0,0,0|2,0,0]=4 111 B11R1.53 C[C@H](N)C1=C(C#N)C=CC=C1 Y12202 [0,2,0,0,0,0|1,0,1]=4 112 B11R1.53 C[C@H](N)C1=C(C#N)C=CC=C1 Y14118 [0,2,0,0,0,0|1,0,1]=4 113 B11R1.156 CC1=CC=CC(Cl)=C1[C@H](C)N Y11567 [0,2,0,0,0,0|1,0,1]=4 114 B11R1.156 CC1=CN=CC(C)=C1C(=O)O 35388 [0,2,0,0,0,0|2,0,0]=4 115 B11R1.156 C[C@H](N)C1=C(Br)C=CC=C1F Y13258 [0,2,0,0,0,0|1,0,1]=4 116 B11R1.156 C[C@H](N)C1=C(Br)C=CC=C1F Y13280 [0,2,0,0,0,0|1,0,1]=4 117 B11R1.156 O=C(O)C1=C(F)C=CN=C1F Y14730 [0,2,0,0,0,0|2,0,0]=4 118 B11R1.156 O=C(O)C1=C(F)C=CN=C1O C73448 [0,2,0,0,0,0|2,0,0]=4 119 B11R1.159 CC(=O)C1=C(Br)C(C)=CC=C1 D82779 [0,2,0,0,0,0|0,0,0]=2 120 B11R1.159 CC(C)C1=CC=CC(F)=C1N W13839 [0,2,0,0,0,0|1,0,1]=4 121 B11R1.159 CC1=C(C(=O)O)C=CN=C1Br D72094 [0,2,0,0,0,0|2,0,0]=4 122 B11R1.159 C[C@H](N)C1=CC=CC(F)=C1F Y11583 [0,2,0,0,0,0|1,0,1]=4 123 B11R1.159 O=C(O)C1=C(O)C(F)=NC=C1 D94423 [0,2,0,0,0,0|2,0,0]=4 124 B11R1.167 CC(=O)C1=C(N)N=CC(Cl)=N1 D79879 [0,2,0,0,0,0|2,0,0]=4 125 B11R1.167 CC(=O)C1=CC(F)=CN=C1F AT10058 [0,2,0,0,0,0|1,0,0]=3 126 B11R1.167 CC(C)C1=C(N)C=CC(F)=C1 W13840 [0,2,0,0,0,0|1,0,1]=4 127 B11R1.167 CC1=C([C@H](C)N)C=C(F)C=C1 Y11917 [0,2,0,0,0,0|1,0,1]=4 128 B11R1.167 CC1=C([C@H](C)N)C=C(F)C=C1 Y11918 [0,2,0,0,0,0|1,0,1]=4 129 B11R1.167 CN1C=CC(=O)C(C(=O)O)=C1 AT13146 [0,2,0,0,0,0|2,0,0]=4 130 B11R1.167 C[C@H](N)C1=C(N)C=CC(F)=C1 Y12486 [0,2,0,0,0,0|1,0,1]=4 131 B11R1.167 C[C@H](N)C1=C(N)C=CC(F)=C1 Y12487 [0,2,0,0,0,0|1,0,1]=4 132 B11R1.167 C[C@H](N)C1=C(N)C=CC(F)=C1 Y12997 [0,2,0,0,0,0|1,0,1]=4 133 B11R1.167 C[C@H](N)C1=C(O)C=CC(Cl)=C1 52372 [0,2,0,0,0,0|1,0,1]=4 134 B11R1.167 C[C@H](N)C1=C(O)C=CC(Cl)=C1 Y13678 [0,2,0,0,0,0|1,0,1]=4 135 B11R1.167 NC1=CC(C(=O)O)=C(N)C=C1 D77186 [0,2,0,0,0,0|1,0,0]=3 136 B11R1.74 CC1=CC(Br)=CC([C@H](C)N)=C1 D79983 [0,2,0,0,0,0|1,0,1]=4 137 B11R1.74 CC1=CC(C(=O)O)=NC(C)=C1 Y10195 [0,2,0,0,0,0|2,0,0]=4 138 B11R1.74 C[C@H](N)C1=CC(F)=CC(O)=C1 Y14614 [0,2,0,0,0,0|1,0,1]=4 139 B11R1.74 C[C@H](O)C1=CC(F)=CC(F)=C1 AT11381 [0,2,0,0,0,0|0,0,2]=4 140 B11R1.74 C[C@H](O)C1=CC(F)=CC(F)=C1 AT11382 [0,2,0,0,0,0|0,0,2]=4 141 B11R1.74 O=C(O)C1=CC(Cl)=NC(F)=C1 AC8374 [0,2,0,0,0,0|2,0,0]=4 142 B11R1.74 O=C([O-])C1=CC(F)=CC(F)=N1 P17809 [0,2,0,0,0,0|2,0,0]=4 143 B11R1.266 C#CC1=CC(C(=O)O)=CN=C1 AT12834 [0,2,0,0,0,0|2,0,0]=4 144 B11R1.266 C=CC1=NC=CC(C(=O)O)=C1 AT19513 [0,2,0,0,0,0|2,0,0]=4 145 B11R1.266 C[C@H](N)C1=CC=CC(CO)=C1 Y14056 [0,2,0,0,0,0|1,0,1]=4 146 B11R1.266 N#CC1=CC(C(=O)O)=NC=C1 79647 [0,2,0,0,0,0|2,0,0]=4 147 B11R1.266 NCC1=CC(C(N)=O)=CN=C1 Y10183 [0,2,0,0,0,0|2,0,0]=4 148 B11R1.266 NCC1=CC=CC(C(=O)O)=N1 Y11519 [0,2,0,0,0,0|2,0,0]=4 149 B11R2.4 N[C@H]1C[C@H]1C2=CC=CC=C2 P19281 [0,0,0,1,0,1|1,0,1]=4 150 B11R2.10 O=C1CC2=C(N=CN=C2)N1 38039 [0,0,0,1,0,1|2,0,0]=4 151 B11R2.1 C[C@H]1CCC2=C1C=CC=C2 A12834 [0,1,0,1,0,0|1,0,1]=4 152 B11R2.1 N[C@H]1COC2=C1C=CC=C2 I11132 [0,1,0,1,0,0|1,0,1]=4 153 B11R2.1 N[C@H]1COC2=C1C=CC=C2 N10468 [0,1,0,1,0,0|1,0,1]=4 154 B11R2.1 O=C1CCC2=C1C=NC=C2 D86734 [0,1,0,1,0,0|1,0,0]=3 155 B11R2.1 O=C1NCC2=C1C=NC=N2 F52634 [0,1,0,1,0,0|2,0,0]=4 156 B11R2.1 O[C@H]1CCC2=C1C=CC=C2 D72211 [0,1,0,1,0,0|0,0,2]=4 157 B11R2.239 C1=CC=C(C2CNC2)C=C1 P11102 [0,1,0,1,0,0|1,0,1]=4 158 B11R1.91 O=C(O)CNC1=CN=CC=C1 C75069 [0,0,0,0,0,2|2,0,0]=4