0 B9R1.6 CC(=O)C1=NC=CN=C1 3020083 [0,0,0,0,0,0|2,0,0]=2 1 B9R1.6 CC(N)C1=CC=NC=C1 3002627 [0,0,0,0,0,0|3,0,1]=4 2 B9R1.6 CC(N)C1=CN=CC=C1 3002415 [0,0,0,0,0,0|1,0,1]=2 3 B9R1.6 CC(N)C1=NC=CC=C1 3001612 [0,0,0,0,0,0|3,0,1]=4 4 B9R1.6 N=C(N)C1=NC=CC=N1 4089148 [0,0,0,0,0,0|4,0,0]=4 5 B8R1.2 BrCC1=CN=CC=C1 4090400 [1,0,0,0,0,0|1,0,1]=3 6 B8R1.2 NNC1=CC=CN=C1 4090882 [1,0,0,0,0,0|1,0,0]=2 7 B8R1.2 NNC1=CC=NC=C1 4089280 [1,0,0,0,0,0|3,0,0]=4 8 B8R1.2 O=CC1=CC=NN=C1 4015481 [1,0,0,0,0,0|1,0,0]=2 9 B10R1.13 CC(=O)C1=NC=C(C)C=C1 4088632 [0,1,0,0,0,0|3,0,0]=4 10 B10R1.13 CC1=CC=C(C(C)N)C=C1 3002653 [0,1,0,0,0,0|2,0,1]=4 11 B10R1.13 CC1=NC=C(C(C)N)C=C1 4014888 [0,1,0,0,0,0|1,0,1]=3 12 B10R1.13 N=C(N)C1=CC=C(Br)C=C1 4090345 [0,1,0,0,0,0|2,0,0]=3 13 B10R1.13 N=C(N)C1=CC=C(F)C=C1 4089401 [0,1,0,0,0,0|2,0,0]=3 14 B10R1.13 NC1=NC=C([N+](=O)[O-])C=N1 3020074 [0,1,0,0,0,0|3,0,0]=4 15 B10R1.15 NC[C@@H](O)C1=CC=CN=C1 4107744 [0,1,0,0,0,0|0,0,2]=3 16 B10R1.15 NC[C@H](O)C1=CN=CC=C1 4092063 [0,1,0,0,0,0|0,0,2]=3 17 B10R1.15 NNC(=O)C1=NC=CN=C1 3002804 [0,1,0,0,0,0|1,0,0]=2 18 B10R1.61 CC(=O)C1=CC=CN=C1Cl 4031453 [0,1,0,0,0,0|1,0,0]=2 19 B10R1.61 CC(N)C1=C(Cl)C=CC=C1 4090561 [0,1,0,0,0,0|2,0,1]=4 20 B10R1.61 CC(N)C1=C(O)C=CC=C1 4088363 [0,1,0,0,0,0|2,0,1]=4 21 B10R1.61 NC1=CC=NC=C1B(O)O 4088782 [0,1,0,0,0,0|2,0,1]=4 22 B10R1.113 CC(N)C1=CC(Cl)=CC=C1 3002152 [0,1,0,0,0,0|2,0,1]=4 23 B10R1.113 CC(N)C1=CC=CC(Br)=C1 4045598 [0,1,0,0,0,0|2,0,1]=4 24 B10R1.113 CC1=CC=CC(C(C)N)=C1 3001756 [0,1,0,0,0,0|2,0,1]=4 25 B10R1.113 CC1=CC=CC([C@@H](C)N)=C1 4095694 [0,1,0,0,0,0|2,0,1]=4 26 B10R1.113 CC1=CC=CC([C@H](C)N)=C1 4099223 [0,1,0,0,0,0|2,0,1]=4 27 B10R1.113 N=C(N)C1=CC(F)=CC=C1 4088368 [0,1,0,0,0,0|2,0,0]=3 28 B8R1.7 CC(N)C1=NC=CS1 4087749 [0,0,0,0,1,0|2,0,1]=4 29 B8R1.7 C[C@@H](N)C1=NC=CS1 4104338 [0,0,0,0,1,0|2,0,1]=4 30 B8R1.7 C[C@H](N)C1=NC=CS1 4093303 [0,0,0,0,1,0|2,0,1]=4 31 B8R1.7 N=C(N)C1=CC=CO1 4088503 [0,0,0,0,1,0|2,0,0]=3 32 B8R1.7 O=[N+]([O-])C1=CNN=C1 3002598 [0,0,0,0,1,0|3,0,0]=4 33 B8R1.7 O=[N+]([O-])C1=NNC=C1 3001567 [0,0,0,0,1,0|3,0,0]=4 34 B10R1.18 CC(=O)CC1=CC=CN=C1 4090943 [0,0,0,0,0,1|1,0,0]=2 35 B10R1.18 N=C(N)CC1=CC=CN=C1 4089686 [0,0,0,0,0,1|1,0,0]=2 36 B10R1.18 N=C(N)CC1=NC=CC=C1 4088302 [0,0,0,0,0,1|3,0,0]=4 37 B7R1.3 ClC1=CN=CC=N1 3020065 [2,0,0,0,0,0|2,0,0]=4 38 B9R1.15 CC1=NC=CC=C1CCl 4088270 [1,1,0,0,0,0|1,0,1]=4 39 B9R1.15 CC1=NC=CN=C1C=O 4030187 [1,1,0,0,0,0|1,0,0]=3 40 B9R1.15 CCC1=CC=CN=C1Cl 4037222 [1,1,0,0,0,0|1,0,1]=4 41 B9R1.11 CCC(=O)C1=CC=CS1 3020389 [0,1,0,0,1,0|2,0,0]=4 42 B9R1.11 N\C(=N/O)C1=CC=CO1 4088090 [0,1,0,0,1,0|1,0,1]=4 43 B9R1.35 CC1=CC(C(=O)O)=CS1 3002756 [0,1,0,0,1,0|2,0,0]=4 44 B9R1.35 CC1=CC=C(C(=N)N)O1 4090997 [0,1,0,0,1,0|2,0,0]=4 45 B9R1.35 CC1=CC=C(C(=O)O)S1 3001579 [0,1,0,0,1,0|2,0,0]=4 46 B9R1.35 CC1=CNC(C(=O)O)=N1 4088804 [0,1,0,0,1,0|2,0,0]=4 47 B9R1.35 CC1=NC(C(=O)O)=CN1 4088219 [0,1,0,0,1,0|2,0,0]=4 48 B9R1.35 NC(=O)C1=CSC(Cl)=N1 4036343 [0,1,0,0,1,0|1,0,0]=3 49 B9R1.35 NC(=O)C1=NNC(N)=C1 4089407 [0,1,0,0,1,0|1,0,0]=3 50 B9R1.35 O=C(O)C1=CC(Br)=CS1 3013954 [0,1,0,0,1,0|2,0,0]=4 51 B9R1.41 CC1=C(C(=O)O)N=CS1 4043076 [0,1,0,0,1,0|2,0,0]=4 52 B9R1.41 CC1=C(C(=O)O)OC=N1 4401487 [0,1,0,0,1,0|2,0,0]=4 53 B9R1.41 CC1=C(C(=O)O)SC=C1 3020058 [0,1,0,0,1,0|2,0,0]=4 54 B9R1.41 CN1C=CC=C1C(=O)O 3020106 [0,1,0,0,1,0|1,0,1]=4 55 B9R1.41 NC(=O)C1=C(N)C=NN1 4087934 [0,1,0,0,1,0|1,0,0]=3 56 B9R1.41 NC(=O)C1=C(N)C=NN1 4089719 [0,1,0,0,1,0|1,0,0]=3 57 B9R1.41 NC(=O)C1=C(N)SC=C1 3014696 [0,1,0,0,1,0|1,0,0]=3 58 B9R1.41 O=C(O)C1=C(I)C=NN1 3001905 [0,1,0,0,1,0|2,0,0]=4 59 B11R1.36 N=C(N)[C@@H](O)C1=CC=CC=C1 4079011 [0,1,0,0,0,1|2,0,0]=4 60 B11R1.36 N=C(N)[C@H](O)C1=CC=CC=C1 4052271 [0,1,0,0,0,1|2,0,0]=4 61 B11R1.86 O=C(O)CC1=CN=CNC1=O 4036148 [0,1,0,0,0,1|2,0,0]=4 62 B11R1.157 N=C(N)CC1=CC(Cl)=CC=C1 4027438 [0,1,0,0,0,1|2,0,0]=4 63 B11R1.3 CSC1=CC=C(C(=N)N)C=C1 4088176 [0,2,0,0,0,0|2,0,0]=4 64 B11R1.3 NCC1=CC=C(C(N)=O)C=C1 4030428 [0,2,0,0,0,0|1,0,0]=3 65 B11R1.3 O=C(O)C1=NC=C(CO)N=C1 4077916 [0,2,0,0,0,0|2,0,0]=4 66 B11R1.21 CC1=C(C)N=CC(C(=O)O)=C1 4091150 [0,2,0,0,0,0|1,0,0]=3 67 B11R1.21 N=C(N)C1=CC=C(F)C(F)=C1 4089123 [0,2,0,0,0,0|2,0,0]=4 68 B11R1.166 CC(=O)C1=CNC(=O)N=C1C 4090304 [0,2,0,0,0,0|2,0,0]=4 69 B11R1.166 CC1=CC(C)=C(C(=O)O)C=N1 4089795 [0,2,0,0,0,0|1,0,0]=3 70 B11R1.87 CS(=O)(=O)C1=CC=CN=C1Br 4058285 [0,2,0,0,0,0|2,0,0]=4 71 B11R1.53 NCC1=CC=CC=C1C(=O)O 4090789 [0,2,0,0,0,0|2,0,0]=4 72 B11R1.159 CC1=C(C)C([N+](=O)[O-])=CN=C1 4036766 [0,2,0,0,0,0|2,0,0]=4 73 B11R1.167 NC(=O)C1=C(Br)C=CC(N)=C1 4089536 [0,2,0,0,0,0|1,0,0]=3 74 B11R2.10 CC1=NC2=CC=CN=C2N1 4089154 [0,0,0,1,0,1|1,0,0]=3 75 B11R2.1 CC1=NNC2=CC=CC=C21 4088223 [0,1,0,1,0,0|2,0,0]=4 76 B11R2.1 NC1=NOC2=CC=CC=C21 3020311 [0,1,0,1,0,0|1,0,1]=4 77 B11R2.239 C1=CN=CC(C2CNC2)=C1 4037129 [0,1,0,1,0,0|1,0,1]=4 78 B7R1.1 NCC1=CC=NN1 4088066 [1,0,0,0,1,0|1,0,1]=4 79 B7R1.1 NCC1=NC=CN1 4089830 [1,0,0,0,1,0|1,0,1]=4 80 B7R1.1 NCC1=NOC=C1 2102253 [1,0,0,0,1,0|1,0,1]=4 81 B7R1.1 NCC1=NOC=C1 4088492 [1,0,0,0,1,0|1,0,1]=4 82 B7R1.1 O=CC1=CC=NS1 4030495 [1,0,0,0,1,0|1,0,0]=3 83 B7R1.1 O=CC1=CN=NN1 4301610 [1,0,0,0,1,0|2,0,0]=4 84 B7R1.1 O=CC1=CSN=C1 4030020 [1,0,0,0,1,0|1,0,0]=3 85 B11R1.91 N=C(N)CCC1=CC=CC=C1 4091002 [0,0,0,0,0,2|2,0,0]=4 86 B11R1.91 N=C(N)NCC1=CC=CC=C1 4087928 [0,0,0,0,0,2|2,0,0]=4 87 B11R1.91 N=C(N)NCC1=CC=CC=C1 4089197 [0,0,0,0,0,2|2,0,0]=4 88 B11R1.91 O=C(O)\C=C\C1=CC=CN=C1 3020214 [0,0,0,0,0,2|1,0,0]=3