0 B11R1.21 CC(=O)C1=CC(Cl)=C(C)C=C1 F20825 [0,0,0,0,0,0|3,0,0]=3 1 B11R1.21 CC1=C(F)C=C(C(=O)O)N=C1 W19243 [0,0,0,0,0,0|3,0,0]=3 2 B11R1.21 C[C@H](N)C1=CC(F)=C(O)C=C1 Y13967 [0,0,0,0,0,0|3,0,1]=4 3 B11R1.21 O=C(O)C1=CC=C(F)C(F)=N1 D74727 [0,0,0,0,0,0|3,0,0]=3 4 B11R1.21 O=C(O)C1=CC=C(O)C(=O)N1 O11445 [0,0,0,0,0,0|1,0,1]=2 5 B11R1.21 O=C(O)C1=NC(O)=C(O)N=C1 O11326 [0,0,0,0,0,0|2,0,0]=2 6 B11R1.21 OB(O)C1=CC(Cl)=C(O)N=C1 AT14948 [0,0,0,0,0,0|3,0,1]=4 7 B10R1.13 CC(=O)C1=NN=C(O)C=C1 Y11094 [1,0,0,0,0,0|3,0,0]=4 8 B10R1.13 NC(=O)C1=NC=C(O)N=C1 11939 [1,0,0,0,0,0|3,0,0]=4 9 B10R1.13 O=[N+]([O-])[13C]1=[13CH][13CH]=[13C](F)[13CH]=[13CH]1 35002 [1,0,0,0,0,0|2,0,1]=4 10 B10R1.113 CC(=O)C1=NC(N)=CC=C1 D85223 [1,0,0,0,0,0|3,0,0]=4 11 B10R1.113 CC1=CC(C(=O)O)=CN=N1 P12606 [1,0,0,0,0,0|3,0,0]=4 12 B10R1.113 C[C@H](N)C1=CC=CC(O)=C1 D85250 [1,0,0,0,0,0|2,0,1]=4 13 B10R1.113 NC(=O)C1=CC(Cl)=CN=C1 D79763 [1,0,0,0,0,0|3,0,0]=4 14 B10R1.113 O=C(O)C1=CC(Cl)=CN=N1 C71768 [1,0,0,0,0,0|3,0,0]=4 15 B10R1.176 CC1=C(Cl)C=CC(C=O)=N1 D88030 [1,0,0,0,0,0|3,0,0]=4 16 B10R1.176 CN1C=CC(C=O)=CC1=O P13362 [1,0,0,0,0,0|2,0,1]=4 17 B10R1.176 NCC1=CC(Br)=C(O)C=C1 W19427 [1,0,0,0,0,0|2,0,1]=4 18 B12R1.23 CS(=O)(=O)C1=CC(Br)=C(O)C=C1 F20703 [0,1,0,0,0,0|2,0,1]=4 19 B12R1.48 C#CC1=C(Cl)C=C(C(=O)O)C=C1 C73585 [0,1,0,0,0,0|2,0,0]=3 20 B12R1.48 COC1=C(O)C=C([C@H](C)N)C=C1 Y13735 [0,1,0,0,0,0|2,0,1]=4 21 B12R1.48 COC1=C(O)C=C([C@H](C)N)C=C1 Y13736 [0,1,0,0,0,0|2,0,1]=4 22 B12R1.48 COC1=C(O)C=C([C@H](C)N)C=C1 Y14318 [0,1,0,0,0,0|2,0,1]=4 23 B12R1.48 N#CC1=CC=C(C(=O)O)NC1=O O11417 [0,1,0,0,0,0|2,0,1]=4 24 B12R1.232 CC1=C(Br)C=C(C(=O)O)C(Cl)=N1 C72020 [0,1,0,0,0,0|3,0,0]=4 25 B12R1.232 CC1=CC(F)=C(N)C=C1C(=O)O AT14691 [0,1,0,0,0,0|2,0,0]=3 26 B12R1.232 CC1=CC(N)=C(C(=O)O)C=C1C 34919 [0,1,0,0,0,0|2,0,0]=3 27 B12R1.232 O=C(O)C1=C(Br)N=C(Br)C(Cl)=C1 C75592 [0,1,0,0,0,0|3,0,0]=4 28 B12R1.367 COC(=O)C1=CC(Br)=C(N)C=N1 W11515 [0,1,0,0,0,0|3,0,0]=4 29 B12R1.367 COC(=O)C1=CC(Cl)=C(Cl)C=N1 O11922 [0,1,0,0,0,0|3,0,0]=4 30 B12R1.367 COC(=O)C1=CC=C(N)C(I)=N1 52591 [0,1,0,0,0,0|3,0,0]=4 31 B12R1.367 O=C(NO)C1=CC(O)=C(O)C=C1 C76222 [0,1,0,0,0,0|0,0,0]=1 32 B12R1.893 CC(=O)C1=C(N)C(C)=C(O)C=C1 C11739 [0,1,0,0,0,0|2,0,0]=3 33 B12R1.893 CC1=C(C(=O)O)C=CC(O)=C1O CK2249 [0,1,0,0,0,0|0,0,0]=1 34 B12R1.893 CC1=C(N)C=CC(C(=O)O)=C1F W19342 [0,1,0,0,0,0|2,0,0]=3 35 B12R1.893 NC1=C(C(=O)O)C=CC(Br)=C1Cl 96226 [0,1,0,0,0,0|2,0,0]=3 36 B12R1.1005 CC(=O)C1=CC(O)=C(O)C(O)=C1 W18822 [0,1,0,0,0,0|1,0,0]=2 37 B12R1.1005 CC1=CC(C(=O)O)=CN(C)C1=O C76144 [0,1,0,0,0,0|2,0,1]=4 38 B12R1.1005 O=[N+]([O-])C1=CC(F)=C(Br)C(O)=C1 34438 [0,1,0,0,0,0|2,0,1]=4 39 B10R1.194 CC1=C(N)C(C(=O)O)=CS1 C76086 [0,0,0,0,1,0|3,0,0]=4 40 B9R1.2 O=CC1=NC=CC(F)=C1 P11634 [2,0,0,0,0,0|2,0,0]=4 41 B11R1.3 C#CC1=CN=C(C(=O)O)C=C1 55104 [1,1,0,0,0,0|2,0,0]=4 42 B11R1.3 CC(=O)C1=CC=C(CN)C=C1 C76094 [1,1,0,0,0,0|2,0,0]=4 43 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 AT22917 [1,1,0,0,0,0|2,0,0]=4 44 B11R1.166 NC1=CC(F)=CN=C1C(=O)O P17500 [1,1,0,0,0,0|2,0,0]=4 45 B11R1.74 CC1=CC(C(=O)O)=NC(C)=C1 Y10195 [1,1,0,0,0,0|2,0,0]=4 46 B11R1.74 O=C(O)C1=CC(Cl)=NC(F)=C1 AC8374 [1,1,0,0,0,0|2,0,0]=4 47 B11R1.159 CC(=O)C1=C(Br)C(C)=CC=C1 D82779 [1,1,0,0,0,0|2,0,0]=4 48 B11R1.159 CC1=C(C(=O)O)C=CN=C1Br D72094 [1,1,0,0,0,0|2,0,0]=4 49 B11R1.159 O=C(O)C1=C(O)C(F)=NC=C1 D94423 [1,1,0,0,0,0|2,0,0]=4 50 B11R1.167 CN1C=CC(=O)C(C(=O)O)=C1 AT13146 [1,1,0,0,0,0|2,0,0]=4 51 B11R1.167 NC1=CC(C(=O)O)=C(N)C=C1 D77186 [1,1,0,0,0,0|1,0,0]=3 52 B11R1.266 C#CC1=CC(C(=O)O)=CN=C1 AT12834 [1,1,0,0,0,0|2,0,0]=4 53 B11R1.266 C=CC1=NC=CC(C(=O)O)=C1 AT19513 [1,1,0,0,0,0|2,0,0]=4 54 B11R1.266 COC1=CC(C(=O)O)=NN=C1 F30535 [1,1,0,0,0,0|2,0,0]=4 55 B11R1.266 N#CC1=CC(C(=O)O)=NC=C1 79647 [1,1,0,0,0,0|2,0,0]=4 56 B11R1.266 NCC1=CC=CC(C(=O)O)=N1 Y11519 [1,1,0,0,0,0|2,0,0]=4 57 B11R1.192 C=CCC1=CC(O)=C(O)C=C1 A11902 [1,1,0,0,0,0|1,0,0]=3 58 B11R1.277 O=CC1=CC(Br)=C(Br)C=C1F FD10643 [1,1,0,0,0,0|2,0,0]=4 59 B11R1.277 O=CC1=CC(Cl)=C(Cl)C=C1F C90875 [1,1,0,0,0,0|2,0,0]=4 60 B11R1.278 O=CC1=C(O)C(F)=C(Br)C=C1 F53695 [1,1,0,0,0,0|2,0,0]=4 61 B13R1.35 N#CC1=C(F)C=C(CC(=O)O)C=C1 C71341 [0,1,0,0,0,1|2,0,0]=4 62 B13R1.510 CC1=C(Br)C=CC([C@@H](N)C(=O)O)=C1 Y12569 [0,1,0,0,0,1|2,0,0]=4 63 B13R1.510 CC1=C(Br)C=CC([C@@H](N)C(=O)O)=C1 Y12570 [0,1,0,0,0,1|2,0,0]=4 64 B13R1.510 N[C@@H](C(=O)O)C1=CC(F)=C(F)C=C1 D85210 [0,1,0,0,0,1|2,0,0]=4 65 B13R1.510 N[C@@H](C(=O)O)C1=CC(F)=C(F)C=C1 Y14797 [0,1,0,0,0,1|2,0,0]=4 66 B13R1.3528 O=C(O)CC1=C(F)C(F)=C(Br)C=C1 79587 [0,1,0,0,0,1|2,0,0]=4 67 B13R1.120 CC(=O)C1=C(O)C=C(C(=O)O)C=C1 D72155 [0,2,0,0,0,0|0,0,1]=3 68 B13R1.652 COC1=C(F)C=C(C(=O)O)C(N)=C1 P13471 [0,2,0,0,0,0|1,0,0]=3 69 B13R1.652 COC1=CC(N)=C(C(=O)O)N=C1Cl D79344 [0,2,0,0,0,0|2,0,0]=4 70 B13R1.3088 C#CC1=C(F)C=C(C(=O)OC)C=C1 C72769 [0,2,0,0,0,0|2,0,0]=4 71 B13R1.3088 COC1=C(O)C=C([C@@H](N)CO)C=C1 Y13816 [0,2,0,0,0,0|1,0,1]=4 72 B13R1.3088 COC1=C(O)C=C([C@@H](N)CO)C=C1 Y13817 [0,2,0,0,0,0|1,0,1]=4 73 B13R1.3088 COC1=C(O)C=C([C@@H](N)CO)C=C1 Y14027 [0,2,0,0,0,0|1,0,1]=4 74 B13R1.3091 COC1=C(SC)C=C(C(=O)O)C=C1 79347 [0,2,0,0,0,0|0,1,0]=3 75 B13R1.3096 COC1=CC=C([N+](=O)[O-])C(Br)=C1O C76751 [0,2,0,0,0,0|1,0,1]=4 76 B13R1.3096 N#CC1=CC=C(C(=O)O)C(F)=C1F F12228 [0,2,0,0,0,0|2,0,0]=4 77 B13R1.13 C[C@H](N)C1=C(F)C=CC(C(=O)O)=C1 Y12532 [0,2,0,0,0,0|2,0,0]=4 78 B13R1.13 C[C@H](N)C1=C(F)C=CC(C(=O)O)=C1 Y12533 [0,2,0,0,0,0|2,0,0]=4 79 B13R1.13 C[C@H](N)C1=C(F)C=CC(C(=O)O)=C1 Y13000 [0,2,0,0,0,0|2,0,0]=4 80 B13R1.49 COC(=O)C1=CC(C=O)=C(N)C=C1 24404 [0,2,0,0,0,0|1,0,1]=4 81 B13R1.651 COC1=CC(C(C)=O)=C(O)C=C1O W15328 [0,2,0,0,0,0|1,0,0]=3 82 B13R1.1807 COC(=O)C1=CC(Br)=C(C)C=C1N 89894 [0,2,0,0,0,0|2,0,0]=4 83 B13R1.1807 COC(=O)C1=CC(Cl)=C(N)C=C1O AC3675 [0,2,0,0,0,0|2,0,0]=4 84 B13R1.1807 COC(=O)C1=CC(F)=C(F)C=C1C 55839 [0,2,0,0,0,0|2,0,0]=4 85 B13R1.1807 COC(=O)C1=CC(F)=C(O)N=C1O W18691 [0,2,0,0,0,0|2,0,0]=4 86 B13R1.2398 COC1=CC(C)=C(S)C=C1C(=O)O C11761 [0,2,0,0,0,0|1,1,0]=4 87 B13R1.2811 CC1=C(Br)C=C(C(=O)O)C(N)=C1C W19687 [0,2,0,0,0,0|2,0,0]=4 88 B13R2.5180 O=C1NOC2=C1C=CC(F)=C2F W15602 [0,1,0,1,0,0|2,0,0]=4 89 B9R1.35 O=C(O)C1=CC(Cl)=CO1 P20559 [1,0,0,0,1,0|2,0,0]=4 90 B9R1.35 O=C(O)C1=CC(F)=CN1 W11739 [1,0,0,0,1,0|2,0,0]=4 91 B11R1.20 O=C(O)CC1=CN=C(Br)C=C1 AB22208 [1,0,0,0,0,1|2,0,0]=4 92 B11R1.157 NC1=CC=CC(CC(=O)O)=N1 F18201 [1,0,0,0,0,1|2,0,0]=4