0 B9R1.6 C[C@H](N)C1=CC=CN=N1 P20592 [0,0,0,0,0,0|2,0,1]=3 1 B9R1.6 C[C@H](N)C1=CN=CN=C1 AT25776 [0,0,0,0,0,0|2,0,1]=3 2 B9R1.6 OB(O)C1=NC=CN=C1 A51297 [0,0,0,0,0,0|3,0,1]=4 3 B8R1.2 C#CC1=CC=CN=N1 37154 [1,0,0,0,0,0|1,0,2]=4 4 B8R1.2 NNC1=CN=CN=C1 P12524 [1,0,0,0,0,0|3,0,0]=4 5 B10R1.13 CC(=O)C1=NN=C(O)C=C1 Y11094 [0,1,0,0,0,0|1,0,0]=2 6 B10R1.13 CC1=NC=C([C@H](C)N)C=C1 D96455 [0,1,0,0,0,0|1,0,1]=3 7 B10R1.13 CN(C)C1=CN=C(Cl)C=N1 78767 [0,1,0,0,0,0|3,0,0]=4 8 B10R1.13 C[C@H](N)C1=CN=C(Br)C=C1 Y14749 [0,1,0,0,0,0|1,0,1]=3 9 B10R1.13 C[C@H](N)C1=CN=C(Cl)C=C1 D96437 [0,1,0,0,0,0|1,0,1]=3 10 B10R1.13 C[C@H](N)C1=CN=C(Cl)C=C1 Y12111 [0,1,0,0,0,0|1,0,1]=3 11 B10R1.13 NC(=O)C1=CN=C(Cl)N=C1 D72721 [0,1,0,0,0,0|2,0,0]=3 12 B10R1.13 NC(=O)C1=NC=C(O)N=C1 11939 [0,1,0,0,0,0|2,0,0]=3 13 B10R1.13 O=[N+]([O-])C1=CN=C(Br)C=N1 82853 [0,1,0,0,0,0|3,0,0]=4 14 B10R1.13 O=[N+]([O-])[13C]1=[13CH][13CH]=[13C](F)[13CH]=[13CH]1 35002 [0,1,0,0,0,0|3,0,0]=4 15 B10R1.15 N[C@@H](CF)C1=CC=CC=C1 72624 [0,1,0,0,0,0|2,0,1]=4 16 B10R1.61 CC1=C(C(=O)O)C=NN=C1 37530 [0,1,0,0,0,0|2,0,0]=3 17 B10R1.61 CN(C)C1=CC=CN=C1N W19197 [0,1,0,0,0,0|2,0,0]=3 18 B10R1.61 C[C@H](N)C1=C(O)C=CC=C1 Y13669 [0,1,0,0,0,0|2,0,1]=4 19 B10R1.61 O=C(O)C1=C(S)C=CC=N1 D94966 [0,1,0,0,0,0|3,0,0]=4 20 B10R1.61 O=[N+]([O-])C1=NC=CN=C1Cl N13177 [0,1,0,0,0,0|3,0,0]=4 21 B10R1.113 CC(=O)C1=NC(N)=CC=C1 D85223 [0,1,0,0,0,0|2,0,0]=3 22 B10R1.113 CC1=CC(C(=O)O)=CN=N1 P12606 [0,1,0,0,0,0|2,0,0]=3 23 B10R1.113 C[C@H](N)C1=CC(Br)=CN=C1 D96410 [0,1,0,0,0,0|1,0,1]=3 24 B10R1.113 C[C@H](N)C1=CC(F)=CN=C1 Y11455 [0,1,0,0,0,0|1,0,1]=3 25 B10R1.113 C[C@H](N)C1=CC=CC(N)=C1 Y14695 [0,1,0,0,0,0|2,0,1]=4 26 B10R1.113 C[C@H](N)C1=CC=CC(O)=C1 D85250 [0,1,0,0,0,0|2,0,1]=4 27 B10R1.113 NC(=O)C1=CC(Cl)=CN=C1 D79763 [0,1,0,0,0,0|1,0,0]=2 28 B10R1.113 O=C(O)C1=CC(Cl)=CN=N1 C71768 [0,1,0,0,0,0|2,0,0]=3 29 B10R2.6 C1=CC=C([C@@H]2CN2)C=C1 86778 [0,0,0,1,0,0|2,0,1]=4 30 B8R1.7 C[C@H](N)C1=CC=CO1 Y14798 [0,0,0,0,1,0|2,0,1]=4 31 B8R1.7 C[C@H](N)C1=CC=CS1 Y14840 [0,0,0,0,1,0|2,0,1]=4 32 B8R1.7 C[C@H](N)C1=CNN=C1 33731 [0,0,0,0,1,0|2,0,1]=4 33 B8R1.7 C[C@H](N)C1=COC=C1 D81573 [0,0,0,0,1,0|2,0,1]=4 34 B8R1.7 C[C@H](N)C1=NNC=C1 AT26569 [0,0,0,0,1,0|2,0,1]=4 35 B8R1.7 O=C(O)C1=NC=NS1 AC1260 [0,0,0,0,1,0|3,0,0]=4 36 B10R1.18 CC(=O)NC1=NC=NC=C1 78895 [0,0,0,0,0,1|3,0,0]=4 37 B10R1.18 CC(C)NC1=CC=CN=N1 79167 [0,0,0,0,0,1|2,0,1]=4 38 B10R1.18 O=C(O)CC1=NN=CC=C1 P15950 [0,0,0,0,0,1|2,0,0]=3 39 B9R1.1 C=CC1=CN=C(Br)C=C1 68606 [1,1,0,0,0,0|0,0,1]=3 40 B9R1.1 C=CC1=CNC(=O)C=C1 W19299 [1,1,0,0,0,0|0,0,2]=4 41 B9R1.1 CC1=NN=C(C=O)C=C1 97332 [1,1,0,0,0,0|1,0,0]=3 42 B9R1.2 FC1=CC(CBr)=CN=C1 89068 [1,1,0,0,0,0|1,0,1]=4 43 B9R1.2 O=CC1=NC=CC(F)=C1 P11634 [1,1,0,0,0,0|2,0,0]=4 44 B9R1.8 CCNC1=CC=CN=N1 79166 [1,1,0,0,0,0|1,0,1]=4 45 B9R1.15 CSC1=C(N)N=CC=C1 D83379 [1,1,0,0,0,0|1,0,0]=3 46 B9R1.15 N#CC1=C(O)C=CN=C1 62397 [1,1,0,0,0,0|1,0,1]=4 47 B9R1.15 NC1=C(C=O)C=CN=C1 25684 [1,1,0,0,0,0|2,0,0]=4 48 B9R1.15 NCC1=C(Cl)C=CN=C1 D72882 [1,1,0,0,0,0|1,0,1]=4 49 B9R1.15 NNC1=CC=CN=C1Cl Y14739 [1,1,0,0,0,0|2,0,0]=4 50 B9R1.35 CC1=COC(C(=O)[O-])=N1 AT25441 [0,1,0,0,1,0|2,0,0]=4 51 B9R1.35 NC(=O)C1=CN=C(N)O1 D83519 [0,1,0,0,1,0|2,0,0]=4 52 B9R1.35 O=C(O)C1=CC(Cl)=CO1 P20559 [0,1,0,0,1,0|2,0,0]=4 53 B9R1.35 O=C(O)C1=CC(F)=CN1 W11739 [0,1,0,0,1,0|1,0,1]=4 54 B9R1.41 CC(=O)C1=C(C)N=CO1 Y13954 [0,1,0,0,1,0|1,0,0]=3 55 B9R1.41 CC(=O)C1=CSC=C1Cl 82933 [0,1,0,0,1,0|1,0,0]=3 56 B9R1.41 CC1=CON=C1C(=O)O C74055 [0,1,0,0,1,0|2,0,0]=4 57 B11R1.20 O=C(O)CC1=CN=C(Br)C=C1 AB22208 [0,1,0,0,0,1|1,0,0]=3 58 B11R1.20 O=C(O)CC1=CN=C(Cl)N=C1 D76258 [0,1,0,0,0,1|2,0,0]=4 59 B11R1.36 O=C(O)[C@H](O)C1=CC=CC=C1 D78838 [0,1,0,0,0,1|2,0,0]=4 60 B11R1.40 COC(=O)CC1=CN=NC=C1 37090 [0,1,0,0,0,1|1,0,0]=3 61 B11R1.3 CC(=O)C1=CC=C(CN)C=C1 C76094 [0,2,0,0,0,0|1,0,0]=3 62 B11R1.3 CCC1=CN=C(C(=O)O)C=N1 D79974 [0,2,0,0,0,0|2,0,0]=4 63 B11R1.3 COC1=NC=C([C@H](C)N)C=C1 90832 [0,2,0,0,0,0|1,0,1]=4 64 B11R1.19 NC1=NC=C(S(=O)(=O)Cl)C=C1 90316 [0,2,0,0,0,0|2,0,0]=4 65 B11R1.21 CC(=O)C1=CC(Cl)=C(C)C=C1 F20825 [0,2,0,0,0,0|1,0,0]=3 66 B11R1.21 O=C(O)C1=NC(O)=C(O)N=C1 O11326 [0,2,0,0,0,0|2,0,0]=4 67 B11R1.22 N[C@@H](CO)C1=CN=C(Br)C=C1 D85262 [0,2,0,0,0,0|1,0,1]=4 68 B11R1.166 CC(=O)C1=NC=C(Br)C=C1Cl D79869 [0,2,0,0,0,0|2,0,0]=4 69 B11R1.166 CC1=C(C(=O)O)C=NC(N)=N1 D79723 [0,2,0,0,0,0|2,0,0]=4 70 B11R1.166 CN(C)C1=CN=C(Cl)C=C1Cl D97275 [0,2,0,0,0,0|2,0,0]=4 71 B11R1.23 COC(=O)C1=CN=CC(I)=N1 W19701 [0,2,0,0,0,0|1,0,0]=3 72 B11R1.222 COC(=O)C1=C(C)C=NN=C1 38774 [0,2,0,0,0,0|1,0,0]=3 73 B11R1.155 CC(C)(C)C1=CC(Br)=CN=C1 F50951 [0,2,0,0,0,0|1,0,1]=4 74 B11R1.155 CC(C)(C)C1=CN=CC(N)=C1 Y11135 [0,2,0,0,0,0|1,0,1]=4 75 B11R1.156 O=C(O)C1=C(F)C=CN=C1F Y14730 [0,2,0,0,0,0|1,0,0]=3 76 B11R1.156 O=C(O)C1=C(F)C=CN=C1O C73448 [0,2,0,0,0,0|1,0,0]=3 77 B11R1.159 CC(=O)C1=C(Br)C(C)=CC=C1 D82779 [0,2,0,0,0,0|1,0,0]=3 78 B11R1.167 CC(=O)C1=C(N)N=CC(Cl)=N1 D79879 [0,2,0,0,0,0|1,0,0]=3 79 B11R1.167 CC(=O)C1=CC(F)=CN=C1F AT10058 [0,2,0,0,0,0|0,0,0]=2 80 B11R1.167 CN1C=CC(=O)C(C(=O)O)=C1 AT13146 [0,2,0,0,0,0|1,0,1]=4 81 B11R1.167 C[C@H](O)C1=CC(Cl)=CN=C1F D79305 [0,2,0,0,0,0|0,0,2]=4 82 B11R1.167 NC1=CC(C(=O)O)=C(N)C=C1 D77186 [0,2,0,0,0,0|2,0,0]=4 83 B11R1.266 C#CC1=CC(C(=O)O)=CN=C1 AT12834 [0,2,0,0,0,0|1,0,0]=3 84 B11R1.266 COC1=CC(C(=O)O)=NN=C1 F30535 [0,2,0,0,0,0|2,0,0]=4 85 B11R1.266 NCC1=CC(C(N)=O)=CN=C1 Y10183 [0,2,0,0,0,0|1,0,0]=3 86 B11R2.10 BrC1=CC2=C(C=CC=N2)S1 73440 [0,0,0,1,0,1|1,0,1]=4 87 B11R2.10 BrC1=CC2=C(C=CN=C2)N1 D84807 [0,0,0,1,0,1|2,0,0]=4 88 B11R2.10 CC1=CC2=CN=CN=C2N1 38251 [0,0,0,1,0,1|2,0,0]=4 89 B11R2.10 CC1=CC2=NC=CN=C2N1 P19354 [0,0,0,1,0,1|2,0,0]=4 90 B11R2.10 C[C@H]1CC2=CC=CN=C2N1 93643 [0,0,0,1,0,1|1,0,1]=4 91 B11R2.10 NC1=NC2=C(C=NC=C2)O1 C72074 [0,0,0,1,0,1|2,0,0]=4 92 B11R2.10 O=C1CC2=C(N=CN=C2)N1 38039 [0,0,0,1,0,1|2,0,0]=4 93 B11R2.1 NC1=CNC2=C1C=NC=C2 AC3430 [0,1,0,1,0,0|1,0,1]=4 94 B11R2.1 N[C@H]1COC2=NC=CC=C21 C16545 [0,1,0,1,0,0|1,0,1]=4 95 B11R2.1 O=C1CCC2=C1C=NC=C2 D86734 [0,1,0,1,0,0|0,0,0]=2 96 B11R2.1 O=C1NCC2=C1C=NC=N2 F52634 [0,1,0,1,0,0|1,0,0]=3 97 B11R2.55 ClC1=C(C2CC2)C=NC=C1 N13247 [0,1,0,1,0,0|1,0,1]=4 98 B11R1.91 O=C(O)CNC1=CN=CC=C1 C75069 [0,0,0,0,0,2|1,0,0]=3