0 B11R1.91 C[C@H](O)CCC1=CC=NC=C1 AT24513 [0,0,0,0,0,0|2,0,2]=4 1 B11R1.91 O=C(O)CCC1=NN=CC=C1 P18641 [0,0,0,0,0,0|4,0,0]=4 2 B12R1.21 O=C(O)\C=C\C1=CC=C(I)C=C1 D74777 [0,1,0,0,0,0|2,0,1]=4 3 B12R1.27 C[C@@H](CN)OCC1=CC=CC=C1 AT22581 [0,1,0,0,0,0|1,0,1]=3 4 B12R1.27 C[C@@H](CO)OCC1=CC=CC=C1 F31051 [0,1,0,0,0,0|0,0,2]=3 5 B12R1.27 NC[C@@H](F)CCC1=CC=CC=C1 D76606 [0,1,0,0,0,0|2,0,1]=4 6 B12R1.43 N[13C@@H](CC1=CC=CC=C1)C(=O)O D98682 [0,1,0,0,0,0|2,0,0]=3 7 B12R1.107 C[C@H](NC(N)=O)C1=CC=CC=C1 C11623 [0,1,0,0,0,0|2,0,0]=3 8 B12R1.107 N[C@@H](CC(=O)O)C1=CC=NC=C1 75062 [0,1,0,0,0,0|3,0,0]=4 9 B12R1.125 O=C(O)CCC1=CC=CN=C1Br F30825 [0,1,0,0,0,0|3,0,0]=4 10 B12R1.226 CC(=O)NCC1=NC(N)=CC=C1 D79722 [0,1,0,0,0,0|2,0,0]=3 11 B12R1.226 N=C(N)NCC1=CC=CC(Br)=C1 A10379 [0,1,0,0,0,0|3,0,0]=4 12 B12R2.22 Br[C@H]1C[C@@H](C2=CC=CC=C2)C1 AT21926 [0,0,0,1,0,0|2,0,1]=4 13 B12R2.22 Br[C@H]1C[C@H](C2=CC=CC=C2)C1 AT21928 [0,0,0,1,0,0|2,0,1]=4 14 B12R2.22 O=C1CC(C2=CC=NC=C2)C1 F53800 [0,0,0,1,0,0|2,0,0]=3 15 B12R2.24 O=C1CC2=C(C=CN=C2)CN1 86460 [0,0,0,1,0,0|2,0,0]=3 16 B12R2.24 O=C1CCC2=C(C=NC=C2)N1 AC7087 [0,0,0,1,0,0|3,0,0]=4 17 B12R2.3190 CC(=O)[C@@H]1CC2=C1C=CC=C2 E72984 [0,0,0,1,0,0|1,0,0]=2 18 B12R2.3190 O=C(Cl)[C@@H]1CC2=C1C=CC=C2 E73149 [0,0,0,1,0,0|2,0,0]=3 19 B10R1.18 CC(=O)CC1=NC=CC=N1 P10714 [0,0,0,0,1,0|2,0,0]=3 20 B10R1.18 O=C(Cl)NC1=CC=CC=C1 D86031 [0,0,0,0,1,0|2,0,0]=3 21 B10R1.18 O=C(O)CC1=CC=CC=C1 AT24078 [0,0,0,0,1,0|1,0,0]=2 22 B10R1.18 O=C(O)CC1=CN=NC=C1 P19188 [0,0,0,0,1,0|3,0,0]=4 23 B10R1.18 O=C(O)CC1=NC=NC=C1 P10413 [0,0,0,0,1,0|3,0,0]=4 24 B10R1.18 O=C(O)CC1=NN=CC=C1 P10994 [0,0,0,0,1,0|3,0,0]=4 25 B12R1.252 C[C@H](N)COCC1=CC=CC=C1 75113 [0,0,0,0,0,1|1,0,1]=3 26 B9R1.8 CCOC1=CN=CC=C1 F31361 [2,0,0,0,0,0|1,0,1]=4 27 B9R1.8 I\C=C/C1=CC=CC=C1 AT23642 [2,0,0,0,0,0|1,0,1]=4 28 B11R1.1 CC1=CC=C(OCC=O)C=C1 H11068 [1,1,0,0,0,0|2,0,0]=4 29 B11R1.17 O=CCOC1=C(Cl)C=CC=C1 H11067 [1,1,0,0,0,0|2,0,0]=4 30 B11R1.28 O=CCCCC1=CC=NC=C1 P16930 [1,1,0,0,0,0|2,0,0]=4 31 B11R1.40 COC(=N)CC1=CC=CC=C1 C10559 [1,1,0,0,0,0|2,0,0]=4 32 B11R1.20 C[C@H](N)CC1=CC=C(I)C=C1 A10374 [0,1,0,0,1,0|1,0,1]=4 33 B11R1.20 O=C(O)CC1=CN=C(F)C=C1 AT23306 [0,1,0,0,1,0|2,0,0]=4 34 B11R1.20 O=C(O)CC1=CNC(=O)C=C1 D86041 [0,1,0,0,1,0|2,0,0]=4 35 B11R1.36 CC(C)[C@H](C)C1=CC=CC=C1 T70930 [0,1,0,0,1,0|1,0,1]=4 36 B11R1.36 C[C@@H](C(=O)O)C1=NC=CC=C1 W18289 [0,1,0,0,1,0|2,0,0]=4 37 B11R1.36 C[C@@H](O)[C@H](N)C1=CC=CC=C1 N15520 [0,1,0,0,1,0|0,0,2]=4 38 B11R1.36 N[C@@H](C(=O)O)C1=CC=NC=C1 AT23446 [0,1,0,0,1,0|2,0,0]=4 39 B11R1.36 N[C@@H](C(=O)O)C1=CC=NC=C1 AT23447 [0,1,0,0,1,0|2,0,0]=4 40 B11R1.36 N[C@@H](C(=O)[O-])C1=CC=NC=C1 AT23529 [0,1,0,0,1,0|2,0,0]=4 41 B11R1.86 CC(=O)NC1=C(O)C=NC=C1 D74339 [0,1,0,0,1,0|2,0,0]=4 42 B11R1.86 CC(=O)NC1=CC=CNC1=O D74338 [0,1,0,0,1,0|2,0,0]=4 43 B11R1.86 O=C(O)CC1=C(Br)C=CN=C1 AT23274 [0,1,0,0,1,0|2,0,0]=4 44 B11R1.86 O=C(O)CC1=C(Br)C=NC=C1 AT23277 [0,1,0,0,1,0|2,0,0]=4 45 B11R1.86 O=C(O)CC1=C(Cl)C=CN=C1 AT23281 [0,1,0,0,1,0|2,0,0]=4 46 B11R1.86 O=C(O)CC1=C(Cl)C=NC=C1 AT23303 [0,1,0,0,1,0|2,0,0]=4 47 B11R1.86 O=C(O)CC1=C(F)C=NC=C1 AT23311 [0,1,0,0,1,0|2,0,0]=4 48 B11R1.86 O=C(O)CC1=CC=CN=C1F AT23305 [0,1,0,0,1,0|2,0,0]=4 49 B11R1.86 O=C(O)CC1=NC=CC=C1O 37888 [0,1,0,0,1,0|2,0,0]=4 50 B11R1.86 O=C([O-])CC1=C(Cl)C=NC=C1 AT23304 [0,1,0,0,1,0|2,0,0]=4 51 B11R1.86 O=C([O-])CC1=C(F)C=NC=C1 AT23312 [0,1,0,0,1,0|2,0,0]=4 52 B11R1.157 CC(=O)CC1=CC(N)=CC=C1 D75584 [0,1,0,0,1,0|0,0,0]=2 53 B11R1.157 C[C@H](N)CC1=CC=CC(Cl)=C1 D96441 [0,1,0,0,1,0|1,0,1]=4 54 B11R1.157 O=C(O)CC1=CC(Cl)=CN=C1 AT23278 [0,1,0,0,1,0|2,0,0]=4 55 B11R1.157 O=C(O)CC1=CC(F)=NC=C1 AT23309 [0,1,0,0,1,0|2,0,0]=4 56 B11R1.157 O=C(O)CC1=NC=CC(Cl)=C1 C73248 [0,1,0,0,1,0|2,0,0]=4 57 B11R1.157 O=C(O)CC1=NC=CC(F)=C1 AT23307 [0,1,0,0,1,0|2,0,0]=4 58 B11R1.157 O=C([O-])CC1=CC(F)=NC=C1 AT23310 [0,1,0,0,1,0|2,0,0]=4 59 B11R1.509 NS(=O)(=O)OC1=CC=CC=C1 AT24286 [0,1,0,0,1,0|2,0,0]=4 60 B13R1.351 C[C@H](SCC1=CC=CC=C1)C(=O)O D85994 [0,1,0,0,0,1|1,1,0]=4 61 B13R1.351 O=C(O)C(=O)OCC1=CC=CC=C1 D76053 [0,1,0,0,0,1|1,0,0]=3 62 B13R1.513 O=C(O)CSCC1=CC=C(Br)C=C1 D85996 [0,1,0,0,0,1|1,1,0]=4 63 B13R1.3523 CC(C)(O)COCC1=CC=CC=C1 AT19586 [0,1,0,0,0,1|0,0,2]=4 64 B13R1.133 O=C(O)[C@@H](O)CC1=CC=C(I)C=C1 95698 [0,2,0,0,0,0|2,0,0]=4 65 B13R1.512 CS(=O)(=O)CCC1=CC=C(Br)C=C1 D75574 [0,2,0,0,0,0|2,0,0]=4 66 B13R1.42 [C-]#[N+]CC(=O)OCC1=CC=CC=C1 AC8601 [0,2,0,0,0,0|0,0,0]=2 67 B13R1.254 O=S(=O)(CCl)NCC1=CC=CC=C1 AT24227 [0,2,0,0,0,0|2,0,0]=4 68 B13R1.148 CC1=CC=CC(CC(=O)C(=O)O)=C1 C92166 [0,2,0,0,0,0|2,0,0]=4 69 B13R1.152 C[C@@H](C1=CC=CC=C1)[C@H](N)C(=O)O AT21380 [0,2,0,0,0,0|2,0,0]=4 70 B13R1.152 C[C@@H](C1=CC=CC=C1)[C@H](N)C(=O)O AT21393 [0,2,0,0,0,0|2,0,0]=4 71 B13R1.152 C[C@H](C1=CC=CC=C1)[C@H](N)C(=O)O AT10108 [0,2,0,0,0,0|2,0,0]=4 72 B13R1.152 NC(=O)C(O)C(N)C1=CC=CC=C1 86836 [0,2,0,0,0,0|2,0,0]=4 73 B13R1.152 N[C@H](C1=CC=CC=C1)[C@@H](O)C(=O)O D76748 [0,2,0,0,0,0|2,0,0]=4 74 B13R1.202 CC1=C(CC(=O)C(=O)O)C=CC=C1 C92179 [0,2,0,0,0,0|2,0,0]=4 75 B13R1.202 O=C(O)C(=O)CC1=C(F)C=CC=C1 C91157 [0,2,0,0,0,0|2,0,0]=4 76 B13R1.202 O=C(O)[C@@H](Br)CC1=C(Cl)C=CC=C1 D75953 [0,2,0,0,0,0|2,0,0]=4 77 B13R1.418 O=C(O)[C@H](CO)CC1=CC=CC=C1 W18645 [0,2,0,0,0,0|2,0,0]=4 78 B13R1.1073 C[C@](O)(CC1=CC=CC=C1)C(=O)O D78560 [0,2,0,0,0,0|2,0,0]=4 79 B13R1.347 O=C(O)CC(F)(F)C1=CC=CC=C1 E72992 [0,2,0,0,0,0|2,0,0]=4 80 B13R1.150 CC1=C(Cl)C=CC=C1CCC(=O)O 55025 [0,2,0,0,0,0|2,0,0]=4 81 B13R1.893 O=C(O)CCC1=C(O)C=CC(Br)=C1 D77902 [0,2,0,0,0,0|2,0,0]=4 82 B11R2.1 C[C@@H]1NCC2=C1C=CC=C2 E73009 [1,0,0,1,0,0|1,0,1]=4 83 B11R2.1 NC1=C2C=CC=CC2=NO1 AC2203 [1,0,0,1,0,0|2,0,0]=4 84 B11R2.20 C1=CC2=C(C=N1)COCC2 AT22006 [1,0,0,1,0,0|1,0,1]=4 85 B11R2.20 C1=CN=C2COCCC2=C1 AT22005 [1,0,0,1,0,0|1,0,1]=4 86 B11R2.10 IC1CC2=C(C=CC=C2)C1 H10270 [0,0,0,1,1,0|1,0,1]=4 87 B11R2.36 O=C1CCC2=C(C=CN2)C1 D96427 [0,0,0,1,1,0|2,0,0]=4 88 B13R2.10 O=C1CC[C@H](C2=CC=CC=C2)C1 94454 [0,0,0,1,0,1|1,0,0]=3 89 B13R2.31 O=C1C[C@H](SC2=CC=CC=C2)N1 P12916 [0,0,0,1,0,1|1,0,0]=3 90 B13R2.72 O=C(O)[C@@H]1COC2=C1C=CC=C2 AT19703 [0,0,0,1,0,1|2,0,0]=4 91 B13R2.72 O=C(O)[C@@H]1COC2=C1C=CC=C2 AT19704 [0,0,0,1,0,1|2,0,0]=4 92 B13R2.423 CC(=O)C1CC1C2=CC=CC=C2 AT10245 [0,0,0,1,0,1|1,0,0]=3 93 B13R2.155 O=C1COC2=C(C=C(Br)C=C2)C1 D76117 [0,1,0,1,0,0|2,0,0]=4 94 B13R2.4930 CC1=CC2=C(C=C1)C[C@H]2C(=O)O E73127 [0,1,0,1,0,0|2,0,0]=4 95 B13R2.4930 O=C(O)[C@@H]1CC2=C1C=C(Cl)C=C2 AT20396 [0,1,0,1,0,0|2,0,0]=4 96 B13R2.216 O=C1CC(C2=C(Br)C=CC=C2)C1 AT14144 [0,1,0,1,0,0|1,0,0]=3 97 B13R2.4852 O=C(O)[C@@H]1CC2=C(Cl)C=CC=C21 AT20395 [0,1,0,1,0,0|2,0,0]=4 98 B13R2.5179 O=C1CCC2=C(Cl)C=CC=C2N1 69698 [0,1,0,1,0,0|2,0,0]=4 99 B13R2.3108 CC1(C)OCC2=C1C=CC(N)=C2 D76399 [0,1,0,1,0,0|1,0,1]=4 100 B13R2.3683 NC1=CC2=C(C=C1)CC(=O)NC2 AT21752 [0,1,0,1,0,0|1,0,0]=3 101 B13R2.4854 O=C(O)[C@@H]1CC2=CC=CC(Cl)=C21 AT20393 [0,1,0,1,0,0|2,0,0]=4 102 B9R1.6 C=C(F)C1=CC=CC=C1 CS3204 [0,0,0,0,2,0|1,0,1]=4 103 B9R1.6 C[P@H](=O)C1=CC=CC=C1 O11981 [0,0,0,0,2,0|1,0,0]=3