0 B10R1.18 CC(=O)NC1=NC=NC=C1 78895 [0,0,0,0,0,0|3,0,1]=4 1 B10R1.18 CC(C)NC1=CC=CN=N1 79167 [0,0,0,0,0,0|2,0,0]=2 2 B10R1.18 O=C(O)CC1=NN=CC=C1 P15950 [0,0,0,0,0,0|3,0,1]=4 3 B9R1.8 CCNC1=CC=CN=N1 79166 [1,0,0,0,0,0|2,0,0]=3 4 B9R1.8 CSCC1=NC=CC=C1 W19655 [1,0,0,0,0,0|1,0,0]=2 5 B9R1.8 N#CCC1=NN=CC=C1 88651 [1,0,0,0,0,0|2,0,1]=4 6 B9R1.8 [C-]#[N+]CC1=NC=CC=C1 78723 [1,0,0,0,0,0|1,0,1]=3 7 B11R1.20 C[C@H](N)CC1=CC=C(Br)C=C1 Y14339 [0,1,0,0,0,0|2,0,0]=3 8 B11R1.36 C[C@@H](O)[C@H](N)C1=CC=CC=C1 Y10854 [0,1,0,0,0,0|2,0,0]=3 9 B11R1.36 C[C@H](O)[C@H](N)C1=CC=CC=C1 N15521 [0,1,0,0,0,0|2,0,0]=3 10 B11R1.36 C[C@H](O)[C@H](N)C1=CC=CC=C1 Y10855 [0,1,0,0,0,0|2,0,0]=3 11 B11R1.36 C[C@H](O)[C@H](N)C1=CC=CC=C1 Y11162 [0,1,0,0,0,0|2,0,0]=3 12 B11R1.40 CC[C@H](N)CC1=CC=CC=C1 Y13611 [0,1,0,0,0,0|2,0,0]=3 13 B11R1.40 CC[C@H](N)CC1=CC=CC=C1 Y13862 [0,1,0,0,0,0|2,0,0]=3 14 B11R1.40 C[C@@H](CO)OC1=CC=CC=C1 98059 [0,1,0,0,0,0|2,0,0]=3 15 B11R1.86 CC(C)NC1=C(Br)C=CN=N1 79172 [0,1,0,0,0,0|2,0,0]=3 16 B11R1.86 C[C@H](N)CC1=C(F)C=CC=C1 D96033 [0,1,0,0,0,0|2,0,0]=3 17 B11R1.86 NC1=CC=CN=C1CC(=O)O D96389 [0,1,0,0,0,0|2,0,1]=4 18 B11R1.86 O=C(O)CC1=C(Cl)C=CC=N1 AT11209 [0,1,0,0,0,0|2,0,1]=4 19 B11R1.157 C[C@H](N)CC1=CC=CC(Cl)=C1 D96393 [0,1,0,0,0,0|2,0,0]=3 20 B11R1.157 NC1=CC=CC(CC(=O)O)=N1 F18201 [0,1,0,0,0,0|2,0,1]=4 21 B11R2.4 N[C@H]1C[C@H]1C2=CC=CC=C2 P19281 [0,0,0,1,0,0|2,0,0]=3 22 B11R2.10 C[C@H]1CC2=CC=CN=C2N1 93643 [0,0,0,1,0,0|1,0,0]=2 23 B11R2.238 C1=CN=NC(NC2CC2)=C1 79168 [0,0,0,1,0,0|2,0,0]=3 24 B9R1.6 C[C@H](N)C1=CC=CN=N1 P20592 [0,0,0,0,1,0|2,0,0]=3 25 B9R1.6 C[C@H](N)C1=NC=CC=N1 AT18259 [0,0,0,0,1,0|2,0,0]=3 26 B9R1.6 C[C@H](N)C1=NC=NC=C1 F15538 [0,0,0,0,1,0|2,0,0]=3 27 B9R1.13 CC(C)SC1=CNC=N1 89277 [0,0,0,0,1,0|2,0,0]=3 28 B9R1.13 C[C@H](N)CC1=CSC=C1 89731 [0,0,0,0,1,0|2,0,0]=3 29 B10R1.1 COCC1=NC=C(O)C=N1 P15188 [1,1,0,0,0,0|2,0,0]=4 30 B10R1.1 OC1=CC=C(CCF)C=C1 W16630 [1,1,0,0,0,0|2,0,0]=4 31 B10R1.4 CCNC1=C(Br)C=CN=N1 79171 [1,1,0,0,0,0|2,0,0]=4 32 B10R1.10 CC#CC1=NC=CC(Br)=C1 93993 [1,1,0,0,0,0|0,0,2]=4 33 B10R1.15 N[C@@H](CF)C1=CC=CC=C1 72624 [1,1,0,0,0,0|2,0,0]=4 34 B10R1.17 NNCCC1=CC=CC=C1 74134 [1,1,0,0,0,0|2,0,0]=4 35 B10R1.13 CC(C)C1=NC=C(N)C=C1 Y14829 [0,1,0,0,1,0|0,0,0]=2 36 B10R1.13 CN(C)C1=CN=C(Cl)C=N1 78767 [0,1,0,0,1,0|2,0,0]=4 37 B10R1.13 C[C@H](N)C1=NC=C(Cl)C=C1 96125 [0,1,0,0,1,0|1,0,0]=3 38 B10R1.13 C[C@H](N)C1=NC=C(Cl)C=C1 Y12227 [0,1,0,0,1,0|1,0,0]=3 39 B10R1.13 C[C@H](N)C1=NC=C(Cl)C=C1 Y14559 [0,1,0,0,1,0|1,0,0]=3 40 B10R1.13 C[C@H](N)C1=NC=C(F)C=C1 Y10226 [0,1,0,0,1,0|1,0,0]=3 41 B10R1.13 OC1=CN=C(C(F)F)C=C1 O11507 [0,1,0,0,1,0|2,0,0]=4 42 B10R1.61 CC(C)C1=C(Br)C=NC=C1 AT12875 [0,1,0,0,1,0|2,0,0]=4 43 B10R1.61 C[C@H](N)C1=C(F)C=CC=N1 74085 [0,1,0,0,1,0|1,0,0]=3 44 B10R1.61 C[C@H](N)C1=C(F)C=CC=N1 74087 [0,1,0,0,1,0|1,0,0]=3 45 B10R1.61 C[C@H](N)C1=C(O)C=CC=C1 Y13669 [0,1,0,0,1,0|2,0,0]=4 46 B10R1.113 CC(=O)C1=NC(N)=CC=C1 D85223 [0,1,0,0,1,0|1,0,1]=4 47 B10R1.113 CN(C)C1=CC(Br)=NC=N1 D80235 [0,1,0,0,1,0|2,0,0]=4 48 B10R1.113 C[C@H](N)C1=CC=CC(Br)=N1 90541 [0,1,0,0,1,0|1,0,0]=3 49 B10R1.113 C[C@H](N)C1=CC=CC(F)=N1 Y13928 [0,1,0,0,1,0|1,0,0]=3 50 B10R1.113 C[C@H](N)C1=CC=CC(N)=C1 Y14695 [0,1,0,0,1,0|2,0,0]=4 51 B10R1.113 C[C@H](N)C1=CC=CC(O)=C1 D85250 [0,1,0,0,1,0|2,0,0]=4 52 B10R1.113 NC1=CC(C(F)F)=NC=C1 C90223 [0,1,0,0,1,0|2,0,0]=4 53 B10R1.113 NC1=CC=CC(C(F)F)=N1 C72274 [0,1,0,0,1,0|2,0,0]=4 54 B10R1.23 CC(C)[C@H](N)C1=CSC=N1 Y14825 [0,1,0,0,1,0|1,0,0]=3 55 B12R1.226 CN(C)CCC1=CC=CC(Br)=C1 F52728 [0,1,0,0,0,1|2,0,0]=4 56 B12R1.4 CC(C)OC1=NC=C(CCl)C=C1 78981 [0,2,0,0,0,0|1,0,0]=3 57 B12R1.4 CN(C)CC1=NC=C(CN)C=C1 AC8899 [0,2,0,0,0,0|1,0,0]=3 58 B12R1.4 COC1=CC=C(C[C@H](C)N)C=C1 F13086 [0,2,0,0,0,0|2,0,0]=4 59 B12R1.49 N[C@H](CO)CC1=CC=C(Cl)C=C1 Y14423 [0,2,0,0,0,0|2,0,0]=4 60 B12R1.34 CCC(C)[C@H](N)C1=CC=CC=C1 F31003 [0,2,0,0,0,0|1,0,0]=3 61 B12R1.118 CSC(=NC1=NC=CC=C1)SC Y10780 [0,2,0,0,0,0|1,0,1]=4 62 B12R1.194 C#CC(C)(C)CC1=CC=CC=C1 P17156 [0,2,0,0,0,0|1,0,0]=3 63 B12R1.75 CC(C)OC1=C(CCl)C=CC=N1 24247 [0,2,0,0,0,0|1,0,0]=3 64 B12R1.151 FC(F)(F)CC1=C(Br)C=CC=N1 P18228 [0,2,0,0,0,0|2,0,0]=4 65 B10R2.6 C1=CC=C([C@@H]2CN2)C=C1 86778 [1,0,0,1,0,0|2,0,0]=4 66 B10R2.2 C[C@H]1CC2=CC=NN2C1 56875 [0,0,0,1,1,0|1,0,0]=3 67 B12R2.22 NC1CC(C2=CC=CC=C2)C1 D96745 [0,0,0,1,0,1|2,0,0]=4 68 B12R2.22 N[C@H]1C[C@@H](C2=CC=CC=C2)C1 38953 [0,0,0,1,0,1|2,0,0]=4 69 B12R2.22 N[C@H]1C[C@@H](C2=CC=CC=C2)C1 D96746 [0,0,0,1,0,1|2,0,0]=4 70 B12R2.24 C[C@H]1CC2=C(C=CC=C2)CN1 D79125 [0,0,0,1,0,1|1,0,0]=3 71 B12R2.24 C[C@H]1CC2=C(C=CC=C2)CN1 D96708 [0,0,0,1,0,1|1,0,0]=3 72 B12R2.24 C[C@H]1CNC2=C(C=CC=N2)O1 D96433 [0,0,0,1,0,1|1,0,0]=3 73 B12R2.24 O=C1CC2=C(CN1)N=CC=C2 87247 [0,0,0,1,0,1|1,0,1]=4 74 B12R2.2403 CC1(C)CNC2=NC=CC=C21 85483 [0,0,0,1,0,1|0,0,0]=2 75 B12R2.2403 CC1(C)NCC2=C1C=CC=C2 37675 [0,0,0,1,0,1|1,0,0]=3 76 B12R2.79 N[C@H]1C[C@@H]1C2=CC=C(O)C=C2 P16060 [0,1,0,1,0,0|2,0,0]=4 77 B12R2.2075 N[C@H](C1=CC=CC=C1)C2CC2 Y13768 [0,1,0,1,0,0|1,0,0]=3 78 B12R2.27 N#CC1CC1C2=CC=CC=C2 78699 [0,1,0,1,0,0|1,0,1]=4 79 B12R2.32 C#CC1CC2=C(C=CC=C2)C1 C12344 [0,1,0,1,0,0|1,0,1]=4 80 B12R2.115 NC1CC1C2=C(F)C=CC=C2 D85587 [0,1,0,1,0,0|2,0,0]=4 81 B12R2.202 N[C@H]1CC2=CC=CC(F)=C2C1 Y10224 [0,1,0,1,0,0|2,0,0]=4 82 B8R1.8 CNCC1=NC=CO1 66406 [1,0,0,0,1,0|2,0,0]=4 83 B8R1.8 COCC1=NNC=C1 AC8210 [1,0,0,0,1,0|2,0,0]=4 84 B8R1.7 C[C@H](N)C1=CC=CO1 Y14798 [0,0,0,0,2,0|2,0,0]=4 85 B8R1.7 C[C@H](N)C1=CC=CS1 Y14840 [0,0,0,0,2,0|2,0,0]=4 86 B8R1.7 C[C@H](N)C1=COC=C1 D81573 [0,0,0,0,2,0|2,0,0]=4 87 B8R1.7 C[C@H](N)C1=NNC=C1 AT26569 [0,0,0,0,2,0|2,0,0]=4 88 B12R1.252 CC(C)OCCC1=NC=CC=C1 D72165 [0,0,0,0,0,2|0,0,0]=2