0 B10R1.13 CC(C)C1=NC=C(N)C=C1 Y14829 [0,0,0,0,0,0|3,0,0]=3 1 B10R1.13 CC1=NC=C([C@H](C)N)C=C1 D96455 [0,0,0,0,0,0|2,0,0]=2 2 B10R1.13 C[C@H](N)C1=CN=C(Br)C=C1 Y14749 [0,0,0,0,0,0|3,0,0]=3 3 B10R1.13 C[C@H](N)C1=CN=C(Cl)C=C1 D96437 [0,0,0,0,0,0|3,0,0]=3 4 B10R1.13 C[C@H](N)C1=CN=C(Cl)C=C1 Y12111 [0,0,0,0,0,0|3,0,0]=3 5 B10R1.13 C[C@H](N)C1=NC=C(Cl)C=C1 96125 [0,0,0,0,0,0|3,0,0]=3 6 B10R1.13 C[C@H](N)C1=NC=C(Cl)C=C1 Y12227 [0,0,0,0,0,0|3,0,0]=3 7 B10R1.13 C[C@H](N)C1=NC=C(Cl)C=C1 Y14559 [0,0,0,0,0,0|3,0,0]=3 8 B10R1.13 C[C@H](N)C1=NC=C(F)C=C1 Y10226 [0,0,0,0,0,0|3,0,0]=3 9 B10R1.13 O=[N+]([O-])[13C]1=[13CH][13CH]=[13C](F)[13CH]=[13CH]1 35002 [0,0,0,0,0,0|3,0,1]=4 10 B10R1.13 OC1=CN=C(C(F)F)C=C1 O11507 [0,0,0,0,0,0|4,0,0]=4 11 B9R1.6 C[C@H](N)C1=CC=CN=N1 P20592 [1,0,0,0,0,0|3,0,0]=4 12 B9R1.6 C[C@H](N)C1=CN=CN=C1 AT25776 [1,0,0,0,0,0|3,0,0]=4 13 B9R1.6 C[C@H](N)C1=NC=CC=N1 AT18259 [1,0,0,0,0,0|3,0,0]=4 14 B9R1.6 C[C@H](N)C1=NC=NC=C1 F15538 [1,0,0,0,0,0|3,0,0]=4 15 B11R1.3 CC(=O)C1=CC=C(CN)C=C1 C76094 [0,1,0,0,0,0|0,0,2]=3 16 B11R1.3 CN(C)C1=CC=C(NN)C=C1 C74403 [0,1,0,0,0,0|3,0,0]=4 17 B11R1.3 CNC1=NC=C(B(O)O)C=C1 H11504 [0,1,0,0,0,0|3,0,0]=4 18 B11R1.3 COC1=NC=C([C@H](C)N)C=C1 90832 [0,1,0,0,0,0|2,0,0]=3 19 B11R1.3 C[C@H](N)C1=CC=C(C#N)C=C1 I11173 [0,1,0,0,0,0|1,0,1]=3 20 B11R1.3 NCC1=NC=C(B(O)O)C=C1 AC4036 [0,1,0,0,0,0|3,0,0]=4 21 B11R1.19 CC(C)(O)C1=NC=C(O)C=N1 72926 [0,1,0,0,0,0|3,0,0]=4 22 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 AT22917 [0,1,0,0,0,0|2,0,0]=3 23 B11R1.19 FC(F)(Br)C1=CC=C(Br)C=C1 36841 [0,1,0,0,0,0|3,0,0]=4 24 B11R1.21 CC(=O)C1=CC(Cl)=C(C)C=C1 F20825 [0,1,0,0,0,0|0,0,2]=3 25 B11R1.21 CC(C)C1=NC(N)=C(Br)C=C1 P19476 [0,1,0,0,0,0|3,0,0]=4 26 B11R1.21 CC1=C(Br)C=NC([C@H](C)N)=C1 79499 [0,1,0,0,0,0|3,0,0]=4 27 B11R1.21 CC1=C(F)C=C(C(=O)O)N=C1 W19243 [0,1,0,0,0,0|2,0,1]=4 28 B11R1.21 C[C@H](N)C1=CC(F)=C(O)C=C1 Y13967 [0,1,0,0,0,0|2,0,0]=3 29 B11R1.22 CN[C@@H](C)C1=CC=C(Br)C=C1 Y13906 [0,1,0,0,0,0|2,0,0]=3 30 B11R1.22 CN[C@@H](C)C1=CC=C(C)C=C1 Y13931 [0,1,0,0,0,0|1,0,0]=2 31 B11R1.22 CN[C@@H](C)C1=CC=C(F)C=C1 Y13728 [0,1,0,0,0,0|2,0,0]=3 32 B11R1.22 N[C@@H](CO)C1=CN=C(Br)C=C1 D85262 [0,1,0,0,0,0|3,0,0]=4 33 B11R1.166 CC1=CC(O)=C(B(O)O)C=C1 38167 [0,1,0,0,0,0|2,0,0]=3 34 B11R1.166 C[C@H](N)C1=C(Br)C=C(F)C=C1 20175 [0,1,0,0,0,0|2,0,0]=3 35 B11R1.166 C[C@H](N)C1=C(Cl)C=C(F)C=N1 BL010218 [0,1,0,0,0,0|3,0,0]=4 36 B11R1.166 C[C@H](N)C1=C(O)C=C(F)C=C1 Y11759 [0,1,0,0,0,0|2,0,0]=3 37 B11R1.166 C[C@H](N)C1=C(O)C=C(F)C=C1 Y11760 [0,1,0,0,0,0|2,0,0]=3 38 B11R1.166 OB(O)C1=C(Br)C=C(F)C=C1 D71630 [0,1,0,0,0,0|3,0,0]=4 39 B9R1.35 CC1=CC=C([C@H](C)N)O1 AT20911 [0,0,0,0,1,0|2,0,0]=3 40 B9R1.35 C[C@H](N)C1=CC=C(Br)O1 Y11523 [0,0,0,0,1,0|3,0,0]=4 41 B11R1.20 C[C@H](N)CC1=CC=C(Br)C=C1 Y14339 [0,0,0,0,0,1|2,0,0]=3 42 B10R1.1 OC1=CC=C(CCF)C=C1 W16630 [1,1,0,0,0,0|1,0,0]=3 43 B10R1.25 CC1=CC(Cl)=C(CN)C=C1 Y13953 [1,1,0,0,0,0|1,0,0]=3 44 B10R1.25 NC1=CC(Cl)=CN=C1CO P14259 [1,1,0,0,0,0|2,0,0]=4 45 B10R1.176 CC1=C(C)N=C(CN)C=C1 D85900 [1,1,0,0,0,0|2,0,0]=4 46 B10R1.176 NCC1=CC(Br)=C(O)C=C1 W19427 [1,1,0,0,0,0|2,0,0]=4 47 B10R1.176 OCC1=CC(Br)=C(F)N=C1 P17928 [1,1,0,0,0,0|2,0,0]=4 48 B10R1.15 C=C[C@H](N)C1=CC=CC=C1 Y10835 [1,1,0,0,0,0|1,0,1]=4 49 B10R1.15 N[C@@H](CF)C1=CC=CC=C1 72624 [1,1,0,0,0,0|1,0,0]=3 50 B10R1.61 CC(C)C1=C(Br)C=NC=C1 AT12875 [1,1,0,0,0,0|2,0,0]=4 51 B10R1.61 C[C@H](N)C1=C(F)C=CC=N1 74085 [1,1,0,0,0,0|2,0,0]=4 52 B10R1.61 C[C@H](N)C1=C(F)C=CC=N1 74087 [1,1,0,0,0,0|2,0,0]=4 53 B10R1.61 C[C@H](N)C1=C(O)C=CC=C1 Y13669 [1,1,0,0,0,0|1,0,0]=3 54 B10R1.113 C[C@H](N)C1=CC(Br)=CN=C1 D96410 [1,1,0,0,0,0|2,0,0]=4 55 B10R1.113 C[C@H](N)C1=CC(Cl)=NC=C1 N11109 [1,1,0,0,0,0|2,0,0]=4 56 B10R1.113 C[C@H](N)C1=CC(F)=CN=C1 Y11455 [1,1,0,0,0,0|2,0,0]=4 57 B10R1.113 C[C@H](N)C1=CC(F)=NC=C1 90835 [1,1,0,0,0,0|2,0,0]=4 58 B10R1.113 C[C@H](N)C1=CC(O)=NC=C1 D85248 [1,1,0,0,0,0|2,0,0]=4 59 B10R1.113 C[C@H](N)C1=CC(O)=NC=C1 Y14013 [1,1,0,0,0,0|2,0,0]=4 60 B10R1.113 C[C@H](N)C1=CC(O)=NC=C1 Y14014 [1,1,0,0,0,0|2,0,0]=4 61 B10R1.113 C[C@H](N)C1=CC=CC(Br)=N1 90541 [1,1,0,0,0,0|2,0,0]=4 62 B10R1.113 C[C@H](N)C1=CC=CC(F)=N1 Y13928 [1,1,0,0,0,0|2,0,0]=4 63 B10R1.113 C[C@H](N)C1=CC=CC(N)=C1 Y14695 [1,1,0,0,0,0|1,0,0]=3 64 B10R1.113 C[C@H](N)C1=CC=CC(O)=C1 D85250 [1,1,0,0,0,0|1,0,0]=3 65 B12R1.4 CC(C)OC1=NC=C(CCl)C=C1 78981 [0,1,0,0,0,1|2,0,0]=4 66 B12R1.4 COC1=CC=C(C[C@H](C)N)C=C1 F13086 [0,1,0,0,0,1|1,0,0]=3 67 B12R1.49 N[C@H](CO)CC1=CC=C(Cl)C=C1 Y14423 [0,1,0,0,0,1|2,0,0]=4 68 B12R1.5 CC[C@H](N)C1=CN=C(OC)C=C1 D96415 [0,2,0,0,0,0|2,0,0]=4 69 B12R1.6 CC(C)(O)C1=CC=C(CN)C=C1 D86357 [0,2,0,0,0,0|0,0,0]=2 70 B12R1.48 COC1=C(Cl)C=C([C@H](C)N)C=C1 Y14818 [0,2,0,0,0,0|1,0,0]=3 71 B12R1.48 COC1=C(O)C=C([C@H](C)N)C=C1 Y13735 [0,2,0,0,0,0|1,0,0]=3 72 B12R1.48 COC1=C(O)C=C([C@H](C)N)C=C1 Y13736 [0,2,0,0,0,0|1,0,0]=3 73 B12R1.48 COC1=C(O)C=C([C@H](C)N)C=C1 Y14318 [0,2,0,0,0,0|1,0,0]=3 74 B12R1.256 CC(=O)C1=CC=C([C@H](C)N)C=C1 20151 [0,2,0,0,0,0|1,0,0]=3 75 B12R1.256 CC(C)C1=CC=C([C@H](C)N)C=C1 D96379 [0,2,0,0,0,0|1,0,0]=3 76 B12R1.256 C[C@H](N)C1=CC=C(C(F)F)C=C1 Y14273 [0,2,0,0,0,0|1,0,0]=3 77 B12R1.256 C[C@H](N)C1=CC=C(N(C)C)C=C1 Y13683 [0,2,0,0,0,0|1,0,0]=3 78 B12R1.452 COC1=CC(Cl)=C([C@H](C)N)C=C1 Y12288 [0,2,0,0,0,0|1,0,0]=3 79 B12R1.452 COC1=CC(O)=C([C@H](C)N)C=C1 Y13671 [0,2,0,0,0,0|1,0,0]=3 80 B12R1.452 COC1=CC(O)=C([C@H](C)N)C=C1 Y13674 [0,2,0,0,0,0|1,0,0]=3 81 B12R1.452 COC1=CC(O)=C([C@H](C)N)C=C1 Y13965 [0,2,0,0,0,0|1,0,0]=3 82 B12R1.452 O=C(O)C1=C(F)C=C(CO)C=C1 Y13791 [0,2,0,0,0,0|1,0,1]=4 83 B12R1.9 CC(C)(CO)C1=CN=C(Br)C=C1 P18158 [0,2,0,0,0,0|2,0,0]=4 84 B12R1.126 CC(C)(C)C1=C(Br)C=C(Cl)C=C1 F53247 [0,2,0,0,0,0|2,0,0]=4 85 B12R1.56 COC1=C(C)C=CC(C(C)C)=C1 D76334 [0,2,0,0,0,0|1,0,0]=3 86 B12R1.56 COC1=C(I)C=CC(C(C)C)=C1 D70063 [0,2,0,0,0,0|2,0,0]=4 87 B12R1.232 CC1=CC(N)=C(C(=O)O)C=C1C 34919 [0,2,0,0,0,0|1,0,1]=4 88 B12R1.367 N[C@@H](CO)C1=CC(Br)=C(Cl)C=C1 Y11570 [0,2,0,0,0,0|2,0,0]=4 89 B12R1.367 N[C@@H](CO)C1=CC(F)=C(F)C=C1 Y14617 [0,2,0,0,0,0|2,0,0]=4 90 B12R1.367 O[C@@H](CCl)C1=CC(F)=C(F)C=C1 I11943 [0,2,0,0,0,0|1,0,0]=3 91 B12R1.1005 CC1=C(F)C=C(B(O)O)C=C1F AC9163 [0,2,0,0,0,0|2,0,0]=4 92 B12R1.12 CCC(CC)C1=CC=C(N)C=C1 79032 [0,2,0,0,0,0|2,0,0]=4 93 B12R1.16 COC[C@H](N)C1=CC=C(F)C=C1 Y14599 [0,2,0,0,0,0|2,0,0]=4 94 B12R1.16 N#CC[C@H](N)C1=CC=C(Br)C=C1 Y13926 [0,2,0,0,0,0|2,0,0]=4 95 B12R1.16 N#CC[C@H](N)C1=CC=C(Br)C=C1 Y13927 [0,2,0,0,0,0|2,0,0]=4 96 B12R1.16 N#CC[C@H](N)C1=CC=C(Cl)C=C1 Y13676 [0,2,0,0,0,0|2,0,0]=4 97 B12R1.16 N#CC[C@H](N)C1=CC=C(Cl)C=C1 Y13677 [0,2,0,0,0,0|2,0,0]=4 98 B12R1.16 N#CC[C@H](N)C1=CC=C(F)C=C1 Y13920 [0,2,0,0,0,0|2,0,0]=4 99 B12R1.16 N#CC[C@H](N)C1=CC=C(F)C=C1 Y13921 [0,2,0,0,0,0|2,0,0]=4 100 B12R1.1703 CN[C@@H](C)C1=C(F)C=C(F)C=C1 Y14784 [0,2,0,0,0,0|2,0,0]=4 101 B12R1.1703 CN[C@@H](C)C1=C(F)C=C(F)C=C1 Y14785 [0,2,0,0,0,0|2,0,0]=4 102 B12R1.1703 N[C@@H](CO)C1=C(F)C=C(F)C=C1 Y11550 [0,2,0,0,0,0|2,0,0]=4 103 B12R1.1703 N[C@@H](CO)C1=C(O)C=C(F)C=C1 Y11177 [0,2,0,0,0,0|2,0,0]=4 104 B10R2.6 C1=CC=C([C@@H]2CN2)C=C1 86778 [1,0,0,1,0,0|1,0,0]=3 105 B12R2.79 N[C@H]1C[C@@H]1C2=CC=C(O)C=C2 P16060 [0,0,0,1,0,1|2,0,0]=4 106 B12R2.290 NC1(C2=CC=C(O)C=C2)CC1 SC4307 [0,1,0,1,0,0|2,0,0]=4 107 B12R2.290 NC1=CC=C(C2(N)CC2)C=C1 AT19618 [0,1,0,1,0,0|2,0,0]=4 108 B12R2.612 CC1=CC2=C(C=C1)C(=O)CO2 Y14103 [0,1,0,1,0,0|0,0,2]=4 109 B12R2.612 CC1=CC2=C(C=C1)[C@@H](N)CO2 Y11203 [0,1,0,1,0,0|1,0,0]=3 110 B12R2.612 NC1=CC2=C(C=C1)B(O)OC2 P18085 [0,1,0,1,0,0|2,0,0]=4 111 B12R2.612 N[C@H]1CCC2=C1C=CC(Br)=C2 67302 [0,1,0,1,0,0|2,0,0]=4 112 B12R2.612 N[C@H]1CCC2=C1C=CC(F)=C2 Y10271 [0,1,0,1,0,0|2,0,0]=4 113 B12R2.612 N[C@H]1COC2=C1C=CC(Br)=C2 N11241 [0,1,0,1,0,0|2,0,0]=4 114 B12R2.612 N[C@H]1COC2=C1C=CC(Cl)=C2 N11265 [0,1,0,1,0,0|2,0,0]=4 115 B12R2.612 N[C@H]1COC2=C1C=CC(Cl)=C2 Y13417 [0,1,0,1,0,0|2,0,0]=4 116 B12R2.612 N[C@H]1COC2=C1C=CC(F)=C2 Y14817 [0,1,0,1,0,0|2,0,0]=4 117 B12R2.612 OB1OCC2=C1C=CC(Cl)=C2 W19267 [0,1,0,1,0,0|2,0,0]=4 118 B12R2.612 OC1=CC2=C(C=C1)[C@@H](O)CC2 Y14104 [0,1,0,1,0,0|1,0,0]=3 119 B12R2.2302 BrC1=CC=C(C2CNC2)C=C1 P10199 [0,1,0,1,0,0|2,0,0]=4 120 B12R2.2302 BrC1=CC=C(C2COC2)C=C1 88184 [0,1,0,1,0,0|1,0,0]=3 121 B12R2.2302 BrC1=CC=C([C@@H]2CCO2)C=C1 AT23935 [0,1,0,1,0,0|1,0,0]=3 122 B12R2.2302 ClC1=CC=C(C2CNC2)C=C1 57896 [0,1,0,1,0,0|2,0,0]=4 123 B12R2.2302 ClC1=CC=C(C2CNC2)C=C1 AT15505 [0,1,0,1,0,0|2,0,0]=4 124 B8R1.1 OCC1=CC=C(F)S1 83085 [1,0,0,0,1,0|2,0,0]=4 125 B8R1.7 C[C@H](N)C1=CC=CO1 Y14798 [1,0,0,0,1,0|2,0,0]=4 126 B8R1.7 C[C@H](N)C1=CC=CS1 Y14840 [1,0,0,0,1,0|2,0,0]=4 127 B8R1.7 C[C@H](N)C1=COC=C1 D81573 [1,0,0,0,1,0|2,0,0]=4