0 B12R1.56 CCC1=NC(C(=O)O)=CN=C1Cl 57171 [0,0,0,0,0,0|4,0,0]=4 1 B12R1.56 COC1=C(F)C=NC(C(=O)O)=C1 AT26887 [0,0,0,0,0,0|2,0,0]=2 2 B12R1.56 COC1=C(F)C=NC(C(C)=O)=C1 AT26885 [0,0,0,0,0,0|3,0,0]=3 3 B12R1.56 N#CC1=C(O)C=CC(B(O)O)=C1 D72188 [0,0,0,0,0,0|3,0,1]=4 4 B12R1.56 NCC1=C(F)C=CC(C(=O)O)=C1 AC6784 [0,0,0,0,0,0|3,0,0]=3 5 B12R1.56 O=CC1=C(O)C=CC(B(O)O)=C1 D71834 [0,0,0,0,0,0|3,0,1]=4 6 B11R1.21 CC1=C(S)C=C(C(=O)O)C=C1 D74668 [1,0,0,0,0,0|1,1,0]=3 7 B11R1.21 CC1=CC(C(=O)O)=NN=C1C AT17788 [1,0,0,0,0,0|3,0,0]=4 8 B11R1.21 NC1=C(Br)C=CC(C(=O)O)=N1 F31272 [1,0,0,0,0,0|3,0,0]=4 9 B11R1.21 NC1=CC(C(=O)O)=CN=C1F AT14227 [1,0,0,0,0,0|3,0,0]=4 10 B11R1.21 O=C(O)C1=CC(Cl)=C(F)C=N1 AT23489 [1,0,0,0,0,0|3,0,0]=4 11 B11R1.21 O=C(O)C1=NC(F)=C(Br)C=C1 AT22891 [1,0,0,0,0,0|3,0,0]=4 12 B11R1.21 [BH3-]C1=C(C)C=CC(C(N)=O)=C1 AC8800 [1,0,0,0,0,0|3,0,0]=4 13 B11R1.266 C#CC1=CC(C(=O)O)=NC=C1 AT13151 [1,0,0,0,0,0|2,0,1]=4 14 B11R1.266 CCC1=CC(C(=O)O)=CN=C1 D86036 [1,0,0,0,0,0|2,0,0]=3 15 B11R1.266 CNC1=CC=CC(B(O)O)=C1 D74781 [1,0,0,0,0,0|2,0,1]=4 16 B11R1.266 O=CC1=CC(C(=O)O)=NC=C1 AT13154 [1,0,0,0,0,0|3,0,0]=4 17 B11R1.280 COC1=C(S)C=CC(C#N)=C1 C91011 [1,0,0,0,0,0|1,1,1]=4 18 B11R1.280 N#CC1=C(O)C=CC(CO)=C1 D76207 [1,0,0,0,0,0|2,0,1]=4 19 B11R1.280 O=CC1=CC(C=O)=C(Br)C=C1 P16880 [1,0,0,0,0,0|3,0,0]=4 20 B13R1.13 CC(C)C1=C(O)C=CC(B(O)O)=C1 D71810 [0,1,0,0,0,0|2,0,1]=4 21 B13R1.13 O=C(O)C1=CC(C(F)F)=C(F)C=C1 AT12882 [0,1,0,0,0,0|3,0,0]=4 22 B13R1.49 COC1=C(F)C=CC([C@@H](N)CO)=C1 E72743 [0,1,0,0,0,0|2,0,1]=4 23 B13R1.298 CCC1=CC(C(=O)O)=CN(C)C1=O AT19290 [0,1,0,0,0,0|2,0,1]=4 24 B13R1.298 COC1=C(F)C(C)=CC(B(O)O)=C1 D71717 [0,1,0,0,0,0|2,0,1]=4 25 B13R1.298 COC1=CC(C(=O)O)=CC(S)=C1N C90535 [0,1,0,0,0,0|1,0,0]=2 26 B13R1.3091 C=CC1=C(CO)C=CC(C(C)=O)=C1 AC4185 [0,1,0,0,0,0|2,0,1]=4 27 B13R1.3091 COC1=C(C#N)C=CC(C(=O)O)=N1 D76562 [0,1,0,0,0,0|2,0,0]=3 28 B13R1.3091 COC1=C(SC)C=C(B(O)O)C=C1 D71779 [0,1,0,0,0,0|1,1,1]=4 29 B13R1.3091 COC1=CC(B(O)O)=CN=C1OC D71776 [0,1,0,0,0,0|2,0,1]=4 30 B13R1.3091 CSC1=C(C#N)C=C(C(=O)O)C=C1 AT14389 [0,1,0,0,0,0|2,1,0]=4 31 B13R2.430 CC(=O)C1=CC2=C(C=C1)CCN2 F17560 [0,0,0,1,0,0|3,0,0]=4 32 B13R2.430 CC(=O)C1=NC2=C(C=C1)CCO2 AT22074 [0,0,0,1,0,0|3,0,0]=4 33 B13R2.430 O=C(O)C1=CC2=C(C=C1)C=NO2 AC9135 [0,0,0,1,0,0|2,0,0]=3 34 B13R2.430 O=C(O)C1=CC2=C(C=C1)ON=C2 P20499 [0,0,0,1,0,0|2,0,0]=3 35 B13R2.430 O=C(O)C1=CN=C2CCCC2=C1 AC8290 [0,0,0,1,0,0|3,0,0]=4 36 B13R2.430 O=C(O)C1=CN=C2OC=CC2=C1 AT21737 [0,0,0,1,0,0|2,0,1]=4 37 B13R2.430 O=C(O)C1=NC2=C(C=C1)CCC2 F53823 [0,0,0,1,0,0|3,0,0]=4 38 B13R2.430 O=C(O)C1=NC2=C(C=C1)OC=C2 AT24847 [0,0,0,1,0,0|2,0,1]=4 39 B13R2.430 O=C(O)C1=NC=C2C=COC2=C1 D73588 [0,0,0,1,0,0|2,0,1]=4 40 B11R1.64 COC1=C(C(=O)O)C=NN1C C77453 [0,0,0,0,1,0|3,0,0]=4 41 B10R1.13 O=C(F)C1=CC=C(F)C=C1 AT22483 [2,0,0,0,0,0|2,0,0]=4 42 B10R1.13 O=C(O)C1=NC=C(O)C=N1 H11150 [2,0,0,0,0,0|2,0,0]=4 43 B10R1.113 CC1=CC=CC([S@](=O)[O-])=C1 C14953 [2,0,0,0,0,0|1,0,1]=4 44 B10R1.176 NC1=C(Br)C=CC(C=O)=C1 AT23717 [2,0,0,0,0,0|2,0,0]=4 45 B10R1.176 OCC1=CC(Cl)=C(O)C=C1 D88156 [2,0,0,0,0,0|1,0,1]=4 46 B10R1.176 OCC1=CC(O)=C(O)C=N1 F53447 [2,0,0,0,0,0|1,0,1]=4 47 B10R1.172 CNC1=CC=CC(CO)=C1 AT21038 [2,0,0,0,0,0|1,0,1]=4 48 B10R1.172 COC1=CN=CC(C=O)=N1 P12239 [2,0,0,0,0,0|2,0,0]=4 49 B10R1.172 [C-]#[N+]C1=CC=CC(OC)=C1 AC9601 [2,0,0,0,0,0|2,0,0]=4 50 B10R1.30 COC1=CC(O)=CN=C1Cl P11886 [2,0,0,0,0,0|2,0,0]=4 51 B10R1.30 CSC1=C(O)C=CC(F)=C1 C11142 [2,0,0,0,0,0|1,1,0]=4 52 B12R1.232 CC1=C(Cl)C=C(O)C(C(=O)O)=C1 AC7035 [1,1,0,0,0,0|1,0,0]=3 53 B12R1.232 CC1=CC(F)=C(I)C=C1C(=O)O AT25998 [1,1,0,0,0,0|2,0,0]=4 54 B12R1.232 O=C(O)C1=C(Br)C=C(O)C(F)=C1 AT17981 [1,1,0,0,0,0|1,0,0]=3 55 B12R1.232 O=C(O)C1=CC(F)=C(Cl)C=C1O D76073 [1,1,0,0,0,0|2,0,0]=4 56 B12R1.232 O=C(O)C1=CC(O)=C(Br)C=C1F AT11232 [1,1,0,0,0,0|1,0,0]=3 57 B12R1.232 O=C(O)C1=CC(O)=C(Cl)C=C1Cl D76122 [1,1,0,0,0,0|1,0,0]=3 58 B12R1.367 CCC(=O)C1=CC(Cl)=C(O)C=C1 AT26585 [1,1,0,0,0,0|2,0,0]=4 59 B12R1.367 COC(=O)C1=NC(C)=C(N)C=C1 89605 [1,1,0,0,0,0|2,0,0]=4 60 B12R1.367 COC(=O)C1=NC=C(O)C(C)=C1 P12287 [1,1,0,0,0,0|1,0,0]=3 61 B12R1.893 CC1=C(C(=O)O)C=CC(F)=C1Br AT21197 [1,1,0,0,0,0|2,0,0]=4 62 B12R1.893 CC1=C(Cl)C(C(=O)O)=CN=C1Cl AT21680 [1,1,0,0,0,0|2,0,0]=4 63 B12R1.1005 O=C(O)C1=CC(Br)=C(F)C(O)=C1 AT11235 [1,1,0,0,0,0|1,0,0]=3 64 B12R1.11 CCC1=CC(C(=O)O)=CC(N)=N1 C92761 [1,1,0,0,0,0|2,0,0]=4 65 B12R1.11 O=CC1=CC(Cl)=CC(C(=O)O)=C1 AC4465 [1,1,0,0,0,0|2,0,0]=4 66 B12R1.258 C[C@H](N)C1=CC=CC(C(N)=O)=C1 Y14481 [1,1,0,0,0,0|2,0,0]=4 67 B12R1.435 COC(=O)C1=NN=CC(OC)=C1 F31234 [1,1,0,0,0,0|2,0,0]=4 68 B12R1.78 COC1=CC(CO)=CN=C1OC H10093 [1,1,0,0,0,0|1,0,1]=4 69 B12R1.78 COC1=CN=C(C=O)C=C1OC D85760 [1,1,0,0,0,0|1,0,0]=3 70 B12R1.449 COC1=C(F)C=C(F)C(CO)=C1 E70253 [1,1,0,0,0,0|1,0,1]=4 71 B12R1.654 COC1=C(Cl)C(C=O)=CC=C1O C11952 [1,1,0,0,0,0|0,0,0]=2 72 B12R1.63 COC(=O)C1=CC(OC)=C(Br)S1 O11953 [0,1,0,0,1,0|2,0,0]=4 73 B14R1.3405 COC(=O)CC1=NC(OC)=C(Br)C=C1 D86687 [0,1,0,0,0,1|2,0,0]=4 74 B14R1.3651 COC1=C(C#N)C=C(CC(=O)O)C=C1 AT14495 [0,1,0,0,0,1|2,0,0]=4 75 B14R1.358 COC(=O)C1=CC(Br)=C(O)C(C#N)=C1 AT23200 [0,2,0,0,0,0|2,0,0]=4 76 B14R1.358 COC(=O)C1=CC(Cl)=C(O)C(C#N)=C1 AT23201 [0,2,0,0,0,0|2,0,0]=4 77 B14R1.358 COC(=O)C1=CC(I)=C(O)C(C#N)=C1 AT23199 [0,2,0,0,0,0|2,0,0]=4 78 B14R1.358 COC(=O)C1=CC(OC)=C(Cl)C(N)=C1 F21431 [0,2,0,0,0,0|1,0,0]=3 79 B14R1.1864 COC(=O)C1=NC(OC)=C(CBr)C=C1 81518 [0,2,0,0,0,0|2,0,0]=4 80 B14R1.1864 COC1=C(OC)C=C([C@@H](N)CO)C=C1 D96462 [0,2,0,0,0,0|1,0,1]=4 81 B14R1.2283 COC(=O)C1=C(F)C=C(N)C(OC)=C1 82068 [0,2,0,0,0,0|1,0,0]=3 82 B14R1.1851 COC1=CC(F)=C(B(O)O)C=C1OC D71727 [0,2,0,0,0,0|1,0,1]=4 83 B12R2.44 OCC1=CC2=C(C=C1)CCO2 Y10546 [1,0,0,1,0,0|1,0,1]=4 84 B14R2.1008 O=C(O)CC1=CC2=C(C=CO2)C=C1 72710 [0,0,0,1,0,1|1,0,1]=4 85 B14R2.24358 O=C(O)C1=CC2=C(C=C1)OCC2=O P19564 [0,1,0,1,0,0|1,0,0]=3 86 B14R2.966 O=C(CBr)C1=CC2=C(C=C1)CCO2 C93107 [0,1,0,1,0,0|2,0,0]=4 87 B14R2.2167 COC1=C(Br)C=C2CNC(=O)C2=C1 AC4210 [0,1,0,1,0,0|2,0,0]=4 88 B14R2.5719 N[C@H]1CCC2=C1C=CC(C(=O)O)=C2 54952 [0,1,0,1,0,0|2,0,0]=4 89 B10R1.31 CCC1=CC=C(C(=O)O)N1 D74884 [1,0,0,0,1,0|2,0,0]=4 90 B10R1.31 COC1=CC(C(=O)O)=NN1 D77183 [1,0,0,0,1,0|2,0,0]=4 91 B10R1.31 COC1=NSC(C(=O)O)=C1 AT11833 [1,0,0,0,1,0|2,0,0]=4 92 B10R1.39 CCC1=C(C(=O)O)OC=C1 AT17161 [1,0,0,0,1,0|2,0,0]=4 93 B10R1.39 COC1=NSC=C1C(=O)O AT11783 [1,0,0,0,1,0|2,0,0]=4 94 B12R1.438 COC1=CC(CC(=O)O)=CN=C1 AT23273 [1,0,0,0,0,1|1,0,0]=3 95 B12R1.57 COC1=C(C(=O)O)C=CC(F)=N1 AC9249 [0,0,0,0,1,1|1,0,0]=3 96 B12R1.57 COC1=CC(Br)=NC=C1C(=O)O C91420 [0,0,0,0,1,1|2,0,0]=4 97 B14R1.42 COC1=C(Br)C=CC(CCC(=O)O)=C1 C90969 [0,0,0,0,0,2|1,0,0]=3