0 B9R1.6 OB(O)C1=NC=CN=C1 A51297 [0,0,0,0,0,0|3,0,1]=4 1 B10R1.13 CC(=O)C1=NN=C(O)C=C1 Y11094 [0,1,0,0,0,0|3,0,0]=4 2 B10R1.13 NC(=O)C1=CN=C(Cl)N=C1 D72721 [0,1,0,0,0,0|3,0,0]=4 3 B10R1.13 NC(=O)C1=NC=C(O)N=C1 11939 [0,1,0,0,0,0|3,0,0]=4 4 B10R1.13 O=[N+]([O-])[13C]1=[13CH][13CH]=[13C](F)[13CH]=[13CH]1 35002 [0,1,0,0,0,0|1,0,1]=3 5 B10R1.15 C=C[C@H](N)C1=CC=CC=C1 Y10835 [0,1,0,0,0,0|2,0,1]=4 6 B10R1.15 N[C@@H](CF)C1=CC=CC=C1 72624 [0,1,0,0,0,0|2,0,1]=4 7 B10R1.61 CC1=C(C(=O)O)C=NN=C1 37530 [0,1,0,0,0,0|2,0,0]=3 8 B10R1.61 C[C@H](N)C1=C(O)C=CC=C1 Y13669 [0,1,0,0,0,0|2,0,1]=4 9 B10R1.61 O=C(O)C1=C(F)C=NC=N1 P13931 [0,1,0,0,0,0|2,0,0]=3 10 B10R1.61 O=C(O)C1=C(S)C=CC=N1 D94966 [0,1,0,0,0,0|1,0,0]=2 11 B10R1.113 CC(=O)C1=NC(N)=CC=C1 D85223 [0,1,0,0,0,0|2,0,0]=3 12 B10R1.113 CC1=CC(C(=O)O)=CN=N1 P12606 [0,1,0,0,0,0|2,0,0]=3 13 B10R1.113 C[C@H](N)C1=CC=CC(N)=C1 Y14695 [0,1,0,0,0,0|2,0,1]=4 14 B10R1.113 C[C@H](N)C1=CC=CC(O)=C1 D85250 [0,1,0,0,0,0|2,0,1]=4 15 B10R1.113 NC(=O)C1=CC(Cl)=CN=C1 D79763 [0,1,0,0,0,0|2,0,0]=3 16 B10R1.113 O=C(O)C1=CC(Cl)=CN=N1 C71768 [0,1,0,0,0,0|2,0,0]=3 17 B10R2.6 C1=CC=C([C@@H]2CN2)C=C1 86778 [0,0,0,1,0,0|2,0,1]=4 18 B8R1.7 O=C(O)C1=NC=NS1 AC1260 [0,0,0,0,1,0|3,0,0]=4 19 B10R1.18 CC(=O)NC1=NC=NC=C1 78895 [0,0,0,0,0,1|3,0,0]=4 20 B10R1.18 O=C(O)CC1=NN=CC=C1 P15950 [0,0,0,0,0,1|2,0,0]=3 21 B9R1.1 C=CC1=CN=C(Br)C=C1 68606 [1,1,0,0,0,0|2,0,0]=4 22 B9R1.1 C=CC1=CNC(=O)C=C1 W19299 [1,1,0,0,0,0|2,0,0]=4 23 B9R1.1 CC1=CN=C(C=O)N=C1 38637 [1,1,0,0,0,0|2,0,0]=4 24 B9R1.1 CC1=NN=C(C=O)C=C1 97332 [1,1,0,0,0,0|2,0,0]=4 25 B9R1.1 O=CC1=NC=C(F)C=N1 38374 [1,1,0,0,0,0|2,0,0]=4 26 B9R1.2 CC1=CC=NC(C=O)=N1 P10996 [1,1,0,0,0,0|2,0,0]=4 27 B9R1.2 NC1=CC(CO)=NC=C1 P19020 [1,1,0,0,0,0|1,0,1]=4 28 B9R1.2 O=CC1=NC=CC(Cl)=N1 F19651 [1,1,0,0,0,0|2,0,0]=4 29 B9R1.2 O=CC1=NC=CC(F)=C1 P11634 [1,1,0,0,0,0|1,0,0]=3 30 B9R1.2 OCC1=NC=CC(F)=C1 79250 [1,1,0,0,0,0|1,0,1]=4 31 B9R1.15 NC1=C(C=O)C=CN=C1 25684 [1,1,0,0,0,0|1,0,0]=3 32 B9R1.15 NC1=CN=CN=C1C=O P14889 [1,1,0,0,0,0|2,0,0]=4 33 B9R1.35 O=C(O)C1=CC(Cl)=CO1 P20559 [0,1,0,0,1,0|1,0,0]=3 34 B9R1.35 O=C(O)C1=CC(F)=CN1 W11739 [0,1,0,0,1,0|1,0,0]=3 35 B9R1.41 CC(=O)C1=CSC=C1Cl 82933 [0,1,0,0,1,0|2,0,0]=4 36 B9R1.41 CC1=CON=C1C(=O)O C74055 [0,1,0,0,1,0|2,0,0]=4 37 B11R1.20 O=C(O)CC1=CN=C(Br)C=C1 AB22208 [0,1,0,0,0,1|1,0,0]=3 38 B11R1.20 O=C(O)CC1=CN=C(Cl)N=C1 D76258 [0,1,0,0,0,1|2,0,0]=4 39 B11R1.36 C[C@@H](O)[C@H](N)C1=CC=CC=C1 Y10854 [0,1,0,0,0,1|1,0,1]=4 40 B11R1.36 C[C@H](O)[C@H](N)C1=CC=CC=C1 N15521 [0,1,0,0,0,1|1,0,1]=4 41 B11R1.36 C[C@H](O)[C@H](N)C1=CC=CC=C1 Y10855 [0,1,0,0,0,1|1,0,1]=4 42 B11R1.36 C[C@H](O)[C@H](N)C1=CC=CC=C1 Y11162 [0,1,0,0,0,1|1,0,1]=4 43 B11R1.36 O=C(O)[C@H](O)C1=CC=CC=C1 D78838 [0,1,0,0,0,1|0,0,0]=2 44 B11R1.40 COC(=O)CC1=CN=NC=C1 37090 [0,1,0,0,0,1|2,0,0]=4 45 B11R1.40 C[C@@H](CO)OC1=CC=CC=C1 98059 [0,1,0,0,0,1|1,0,1]=4 46 B11R1.86 NC1=CC=CN=C1CC(=O)O D96389 [0,1,0,0,0,1|1,0,0]=3 47 B11R1.86 O=C(O)CC1=C(Cl)C=CC=N1 AT11209 [0,1,0,0,0,1|1,0,0]=3 48 B11R1.157 NC1=CC=CC(CC(=O)O)=N1 F18201 [0,1,0,0,0,1|1,0,0]=3 49 B11R1.3 C#CC1=CN=C(C(=O)O)C=C1 55104 [0,2,0,0,0,0|1,0,0]=3 50 B11R1.3 CC(=O)C1=CC=C(CN)C=C1 C76094 [0,2,0,0,0,0|1,0,0]=3 51 B11R1.3 CCC1=CN=C(C(=O)O)C=N1 D79974 [0,2,0,0,0,0|2,0,0]=4 52 B11R1.19 CC1=CC=C(S(=O)(=O)O)C=C1 AT22917 [0,2,0,0,0,0|1,0,0]=3 53 B11R1.21 CC(=O)C1=CC(Cl)=C(C)C=C1 F20825 [0,2,0,0,0,0|1,0,0]=3 54 B11R1.21 CC1=C(F)C=C(C(=O)O)N=C1 W19243 [0,2,0,0,0,0|1,0,0]=3 55 B11R1.21 O=C(O)C1=CC=C(F)C(F)=N1 D74727 [0,2,0,0,0,0|1,0,0]=3 56 B11R1.21 O=C(O)C1=CC=C(O)C(=O)N1 O11445 [0,2,0,0,0,0|1,0,0]=3 57 B11R1.21 O=C(O)C1=NC(O)=C(O)N=C1 O11326 [0,2,0,0,0,0|2,0,0]=4 58 B11R1.22 COC(=O)C1=NC=C(N)C=N1 82661 [0,2,0,0,0,0|2,0,0]=4 59 B11R1.166 CC(=O)C1=NC=C(Br)C=C1Cl D79869 [0,2,0,0,0,0|2,0,0]=4 60 B11R1.166 CC1=C(C(=O)O)C=NC(N)=N1 D79723 [0,2,0,0,0,0|2,0,0]=4 61 B11R1.166 CC1=CC(O)=C(B(O)O)C=C1 38167 [0,2,0,0,0,0|1,0,1]=4 62 B11R1.166 NC1=CC(F)=CN=C1C(=O)O P17500 [0,2,0,0,0,0|1,0,0]=3 63 B11R1.166 OB(O)C1=C(Br)C=C(F)C=C1 D71630 [0,2,0,0,0,0|1,0,1]=4 64 B11R1.12 CN[C@@H](CO)C1=CC=CC=C1 O10205 [0,2,0,0,0,0|1,0,1]=4 65 B11R1.12 CN[C@@H](CO)C1=CC=CC=C1 Y13039 [0,2,0,0,0,0|1,0,1]=4 66 B11R1.23 COC(=O)C1=CN=CC(I)=N1 W19701 [0,2,0,0,0,0|2,0,0]=4 67 B11R1.23 COC(=O)C1=NC=CC(Cl)=N1 P20760 [0,2,0,0,0,0|2,0,0]=4 68 B11R1.222 COC(=O)C1=C(C)C=NN=C1 38774 [0,2,0,0,0,0|2,0,0]=4 69 B11R1.156 CC1=CN=CC(C)=C1C(=O)O 35388 [0,2,0,0,0,0|1,0,0]=3 70 B11R1.156 O=C(O)C1=C(F)C=CN=C1F Y14730 [0,2,0,0,0,0|1,0,0]=3 71 B11R1.156 O=C(O)C1=C(F)C=CN=C1O C73448 [0,2,0,0,0,0|1,0,0]=3 72 B11R1.156 OB(O)C1=C(O)C=CC=C1O 24193 [0,2,0,0,0,0|1,0,1]=4 73 B11R1.159 CC(=O)C1=C(Br)C(C)=CC=C1 D82779 [0,2,0,0,0,0|1,0,0]=3 74 B11R1.159 CC1=C(C(=O)O)C=CN=C1Br D72094 [0,2,0,0,0,0|1,0,0]=3 75 B11R1.159 CN1N=CC=C(C(=O)O)C1=O 63166 [0,2,0,0,0,0|2,0,0]=4 76 B11R1.159 O=C(O)C1=C(F)C(Cl)=NC=N1 D96548 [0,2,0,0,0,0|2,0,0]=4 77 B11R1.159 O=C(O)C1=C(O)C(F)=NC=C1 D94423 [0,2,0,0,0,0|1,0,0]=3 78 B11R1.167 CC(=O)C1=CC(F)=CN=C1F AT10058 [0,2,0,0,0,0|2,0,0]=4 79 B11R1.167 CC1=C(C(=O)O)N=C(Cl)N=C1 P18151 [0,2,0,0,0,0|2,0,0]=4 80 B11R1.167 CN1C=CC(=O)C(C(=O)O)=C1 AT13146 [0,2,0,0,0,0|1,0,0]=3 81 B11R1.167 NC1=C(B(O)O)C=C(F)C=C1 D72142 [0,2,0,0,0,0|1,0,1]=4 82 B11R1.167 NC1=CC(C(=O)O)=C(N)C=C1 D77186 [0,2,0,0,0,0|0,0,0]=2 83 B11R1.74 CC1=CC(C(=O)O)=NC(C)=C1 Y10195 [0,2,0,0,0,0|1,0,0]=3 84 B11R1.74 C[C@H](O)C1=CC(F)=CC(F)=C1 AT11381 [0,2,0,0,0,0|1,0,1]=4 85 B11R1.74 C[C@H](O)C1=CC(F)=CC(F)=C1 AT11382 [0,2,0,0,0,0|1,0,1]=4 86 B11R1.74 O=C(O)C1=CC(Cl)=NC(F)=C1 AC8374 [0,2,0,0,0,0|1,0,0]=3 87 B11R1.74 O=C([O-])C1=CC(F)=CC(F)=N1 P17809 [0,2,0,0,0,0|1,0,1]=4 88 B11R1.266 C#CC1=CC(C(=O)O)=CN=C1 AT12834 [0,2,0,0,0,0|1,0,0]=3 89 B11R1.266 C=CC1=NC=CC(C(=O)O)=C1 AT19513 [0,2,0,0,0,0|1,0,0]=3 90 B11R1.266 COC1=CC(C(=O)O)=NN=C1 F30535 [0,2,0,0,0,0|2,0,0]=4 91 B11R1.266 N#CC1=CC(C(=O)O)=NC=C1 79647 [0,2,0,0,0,0|1,0,0]=3 92 B11R1.266 NCC1=CC(C(N)=O)=CN=C1 Y10183 [0,2,0,0,0,0|2,0,0]=4 93 B11R1.266 NCC1=CC=CC(C(=O)O)=N1 Y11519 [0,2,0,0,0,0|1,0,0]=3 94 B9R1.13 O=C(O)CC1=COC=C1 D96340 [0,0,1,1,0,0|1,0,1]=4 95 B11R2.10 NC1=NC2=C(C=NC=C2)O1 C72074 [0,0,0,1,0,1|2,0,0]=4 96 B11R2.1 N[C@H]1COC2=C1C=CC=C2 I11132 [0,1,0,1,0,0|1,0,1]=4 97 B11R2.1 N[C@H]1COC2=C1C=CC=C2 N10468 [0,1,0,1,0,0|1,0,1]=4 98 B11R2.1 O=C1CCC2=C1C=NC=C2 D86734 [0,1,0,1,0,0|2,0,0]=4 99 B11R2.1 O[C@H]1CCC2=C1C=CC=C2 D72211 [0,1,0,1,0,0|1,0,1]=4 100 B11R1.91 O=C(O)CCC1=NC=CC=N1 F13615 [0,0,0,0,0,2|2,0,0]=4 101 B11R1.91 O=C(O)CNC1=CN=CC=C1 C75069 [0,0,0,0,0,2|1,0,0]=3