0 B11R1.53 NCC1=C(C(=O)O)C=CC=N1 AT25913 [0,0,0,0,0,0|3,0,0]=3 1 B11R1.53 O=C(O)C1=C(CO)N=CC=C1 D77099 [0,0,0,0,0,0|3,0,0]=3 2 B10R1.20 CCC1=CC=CN=C1C=O AT24573 [1,0,0,0,0,0|1,0,0]=2 3 B10R1.20 COC1=C(C=O)C=NC=N1 AT18299 [1,0,0,0,0,0|3,0,0]=4 4 B10R1.20 COC1=NC=CN=C1CN D77026 [1,0,0,0,0,0|2,0,0]=3 5 B10R1.20 COC1=NC=NN=C1CN P12537 [1,0,0,0,0,0|3,0,0]=4 6 B10R1.20 ClCC1=NC=CN=C1CCl C75391 [1,0,0,0,0,0|2,0,1]=4 7 B12R1.46 COC1=C(C(C)=O)C=C(C)C=N1 D74378 [0,1,0,0,0,0|2,0,0]=3 8 B12R1.46 COC1=CC=C(C)N=C1C(C)=O AT25055 [0,1,0,0,0,0|2,0,0]=3 9 B12R1.57 COC1=C(C(=O)O)C=CC(F)=N1 AC9249 [0,1,0,0,0,0|3,0,0]=4 10 B12R1.76 CS(=O)(=O)C1=C(CN)N=CC=C1 AT12790 [0,1,0,0,0,0|3,0,0]=4 11 B12R1.261 C[C@H](N)C1=C(C(N)=O)C=CC=C1 Y14057 [0,1,0,0,0,0|3,0,0]=4 12 B12R1.283 CCSC1=C(C(C)=O)N=CC=C1 AC8499 [0,1,0,0,0,0|1,0,0]=2 13 B12R1.437 CCC1=CC=CC(O)=C1C(=O)O D76421 [0,1,0,0,0,0|3,0,0]=4 14 B12R2.1081 C=C1CCOC2=C1N=CC=C2 50589 [0,0,0,1,0,0|3,0,0]=4 15 B12R2.1081 Cl[C@H]1CCCC2=C1C=CC=N2 P16789 [0,0,0,1,0,0|2,0,1]=4 16 B12R2.1081 N[C@H]1CCCC2=CC=CN=C21 22993 [0,0,0,1,0,0|2,0,1]=4 17 B12R2.1081 O=C1CCOC2=C1C=CC=N2 AT19775 [0,0,0,1,0,0|2,0,0]=3 18 B12R2.1806 COC1=C2C(=O)CC2=CC=C1 70904 [0,0,0,1,0,0|3,0,0]=4 19 B12R2.2048 NCC1=NC=CN=C1C2CC2 C91068 [0,0,0,1,0,0|2,0,1]=4 20 B10R1.39 CCC1=C(C(=O)O)OC=C1 AT17161 [0,0,0,0,1,0|2,0,0]=3 21 B10R1.39 CCN1C=NN=C1C(=O)[O-] AT21350 [0,0,0,0,1,0|3,0,0]=4 22 B10R1.39 CCN1N=CN=C1C(=O)[O-] AT21348 [0,0,0,0,1,0|2,0,0]=3 23 B10R1.39 CCN1N=CN=C1C(C)=O AT12451 [0,0,0,0,1,0|1,0,0]=2 24 B10R1.39 COC1=NSC=C1C(=O)O AT11783 [0,0,0,0,1,0|3,0,0]=4 25 B10R1.39 COC1=NSC=C1C(C)=O AT11831 [0,0,0,0,1,0|2,0,0]=3 26 B10R1.39 NCC1=C(C(=O)O)NC=N1 D75428 [0,0,0,0,1,0|2,0,1]=4 27 B10R1.39 O=C(O)C1=CON=C1CF AT22067 [0,0,0,0,1,0|3,0,0]=4 28 B9R1.15 CC1=CC=NN=C1C=O AT10310 [2,0,0,0,0,0|2,0,0]=4 29 B9R1.15 CC1=[13C](C=O)C=CC=C1 D98794 [2,0,0,0,0,0|2,0,0]=4 30 B9R1.15 NCC1=NC=CN=C1F C91950 [2,0,0,0,0,0|2,0,0]=4 31 B9R1.15 O=CC1=NC=CN=C1F P13900 [2,0,0,0,0,0|1,0,0]=3 32 B9R1.6 O=C(O)C1=NC=NN=C1 D73602 [2,0,0,0,0,0|2,0,0]=4 33 B11R1.37 CCC1=C(C=O)C=C(O)C=C1 C91311 [1,1,0,0,0,0|2,0,0]=4 34 B11R1.37 COC1=C(C=O)C=C(C)C=N1 D74457 [1,1,0,0,0,0|2,0,0]=4 35 B11R1.156 CC(=O)C1=C(I)C=CN=C1F AT16505 [1,1,0,0,0,0|2,0,0]=4 36 B11R1.166 CC(=O)C1=C(O)N=C(Cl)C=C1 AT20297 [1,1,0,0,0,0|2,0,0]=4 37 B11R1.166 CC(=O)C1=NC=C(Br)C=C1O AT21120 [1,1,0,0,0,0|2,0,0]=4 38 B11R1.166 CC1=C(C(=O)O)N=CC(Cl)=N1 AT24109 [1,1,0,0,0,0|1,0,0]=3 39 B11R1.167 CC(=O)C1=C(C)N=CC(N)=C1 O10300 [1,1,0,0,0,0|1,0,0]=3 40 B11R1.167 CC(=O)C1=CC(Br)=CN=C1O AT20305 [1,1,0,0,0,0|2,0,0]=4 41 B11R1.167 CC(=O)C1=CC(Cl)=CN=C1O AT20998 [1,1,0,0,0,0|2,0,0]=4 42 B11R1.167 CC(=O)C1=CC(F)=CN=C1O AT21104 [1,1,0,0,0,0|2,0,0]=4 43 B11R1.167 O=C(O)C1=C(O)N=CC(F)=N1 N13383 [1,1,0,0,0,0|2,0,0]=4 44 B11R1.222 COC(=O)C1=NN=CC=C1C F51619 [1,1,0,0,0,0|2,0,0]=4 45 B11R1.222 O=C(CCl)C1=NC=CC=C1F 78963 [1,1,0,0,0,0|2,0,0]=4 46 B11R1.59 CCN1N=CC=C1C(=O)OC 78776 [0,1,0,0,1,0|1,0,0]=3 47 B11R1.178 CC(C)C1=C(C(=O)O)C=CN1 AT25728 [0,1,0,0,1,0|1,0,1]=4 48 B13R1.572 O=C(O)C1=NC=CC=C1OCCO AT22786 [0,2,0,0,0,0|2,0,0]=4 49 B13R1.572 O=C(O)C1=NC=CC=C1OCCO F17917 [0,2,0,0,0,0|2,0,0]=4 50 B11R2.1 C[C@H]1CNC2=NC=CC=C21 93644 [1,0,0,1,0,0|2,0,0]=4 51 B11R2.20 C1=CC2=C(CCCO2)N=C1 85303 [1,0,0,1,0,0|2,0,0]=4 52 B11R2.20 C1=CN=C2CNCCC2=N1 S11512 [1,0,0,1,0,0|1,0,1]=4 53 B11R2.106 O=C1CCCC2=C1NC=N2 D75810 [0,0,0,1,1,0|0,0,1]=3 54 B11R2.106 O=C1CCCC2=C1SC=C2 AC9282 [0,0,0,1,1,0|1,0,0]=3 55 B11R2.106 O=C1NCCN2C=CN=C12 D76746 [0,0,0,1,1,0|2,0,0]=4 56 B11R2.202 C[C@@H]1NC(=O)C2=C1NC=C2 AT13717 [0,0,0,1,1,0|1,0,1]=4 57 B13R2.222 C[S@@]1(=O)=NC2=NC=CC=C2CC1 C90734 [0,0,0,1,0,1|2,0,0]=4 58 B13R2.162 O=C1CCCC2=C1N=C(Cl)N=C2 89638 [0,1,0,1,0,0|2,0,0]=4 59 B13R2.162 O=C1CCOC2=NC=C(Br)C=C12 W19153 [0,1,0,1,0,0|2,0,0]=4 60 B13R2.162 O=C1CCOC2=NC=C(Cl)C=C12 AT21002 [0,1,0,1,0,0|2,0,0]=4 61 B13R2.162 O=C1CCOC2=NC=C(F)C=C12 AT21105 [0,1,0,1,0,0|2,0,0]=4 62 B13R2.5179 O=C1CCOC2=C1C=CC(Cl)=N2 AT13337 [0,1,0,1,0,0|2,0,0]=4 63 B13R2.5179 O=C1CCOC2=CC(Br)=CN=C12 AT21121 [0,1,0,1,0,0|2,0,0]=4 64 B13R2.5179 O=C1CCOC2=CC(F)=CN=C12 AT21110 [0,1,0,1,0,0|2,0,0]=4 65 B13R2.5179 O=C1NCCC2=C1C=CC(O)=N2 89004 [0,1,0,1,0,0|2,0,0]=4 66 B13R2.371 N[C@H]1CCC(=O)C2=C1C=CC=C2 AT21617 [0,1,0,1,0,0|2,0,0]=4 67 B13R2.5252 O=C1CCCCC2=CC=CN=C12 AT25946 [0,1,0,1,0,0|1,0,0]=3 68 B13R2.4818 CC1=CC=NC2=C1C(=O)CCN2 72280 [0,1,0,1,0,0|2,0,0]=4 69 B9R1.14 CCC1=C(C=O)C=NO1 AT19895 [1,0,0,0,1,0|2,0,0]=4 70 B9R1.14 COC1=NSC=C1C=O AT11784 [1,0,0,0,1,0|2,0,0]=4 71 B9R1.41 CC(=O)C1=NC=NN1C AT12450 [1,0,0,0,1,0|1,0,0]=3