0  B12R1.75  COC1=NC=CN=C1CC(C)C      AK116596 [0,0,0,0,0,0|0,0,0]=0
1  B12R1.75  O=CC1=C(OC(C)C)N=CC=C1      AK154317 [0,0,0,0,0,0|4,0,0]=4
2  B11R1.41  CNCC1=CC=CC=C1OC      AK-89681 [1,0,0,0,0,0|3,0,0]=4
3  B11R1.41  CNCC1=CC=CC=C1OC      AK161757 [1,0,0,0,0,0|3,0,0]=4
4  B11R1.41  COC1=CC=CC=C1CCBr      AK-77286 [1,0,0,0,0,0|3,0,0]=4
5  B11R1.41  COC1=CC=CC=C1CCO      AK118734 [1,0,0,0,0,0|3,0,0]=4
6  B11R1.86  CC(C)CC1=NC=CN=C1C      AK-59003 [1,0,0,0,0,0|0,0,0]=1
7  B11R1.86  CC(OC1=NC=CC=C1Br)C      AK127008 [1,0,0,0,0,0|3,0,0]=4
8  B11R1.86  OC1=CC=CN=C1CN(C)C      AK-34123 [1,0,0,0,0,0|2,0,0]=3
9  B13R1.589  CC(C1=CC=CN=C1OC(C)C)=O      AK542358 [0,1,0,0,0,0|3,0,0]=4
10  B11R1.53  CCC1=C(N=CC=N1)C(C)=O      AK-89658 [0,0,0,0,1,0|2,0,1]=4
11  B11R1.53  COC1=C(N=CC=N1)C(O)=O      AK102764 [0,0,0,0,1,0|2,0,1]=4
12  B11R1.53  COC1=CC=CN=C1C(C)=O      AK-80679 [0,0,0,0,1,0|2,0,1]=4
13  B11R1.53  COC1=NC=CC=C1C(C)=O      AK110016 [0,0,0,0,1,0|2,0,1]=4
14  B11R1.53  COC1=NC=CN=C1C(C)C      AK116762 [0,0,0,0,1,0|0,0,0]=1
15  B10R1.4  COCC1=NC=CN=C1Cl      AK-52707 [2,0,0,0,0,0|2,0,0]=4
16  B10R1.4  NC1=NC=CN=C1NCC      AK-23940 [2,0,0,0,0,0|2,0,0]=4
17  B10R1.4  NC1=NC=CN=C1OCC      AK-23934 [2,0,0,0,0,0|2,0,0]=4
18  B10R1.20  CCC1=C(OC)N=CC=N1      AK-61723 [2,0,0,0,0,0|0,0,0]=2
19  B10R1.20  COC1=CC=CN=C1OC      AK-43966 [2,0,0,0,0,0|2,0,0]=4
20  B10R1.20  COC1=NC=CC=C1CBr      AK-99893 [2,0,0,0,0,0|2,0,0]=4
21  B10R1.20  COC1=NC=CC=C1CN      AK133079 [2,0,0,0,0,0|2,0,0]=4
22  B10R1.20  NCC1=CC=CN=C1OC      AK-49721 [2,0,0,0,0,0|2,0,0]=4
23  B10R1.20  NCC1=NC=CC=C1OC      AK142747 [2,0,0,0,0,0|2,0,0]=4
24  B10R1.20  OCC1=CC=CN=C1OC      AK-46985 [2,0,0,0,0,0|2,0,0]=4
25  B10R1.20  OCC1=NC=CC=C1OC      AK-35452 [2,0,0,0,0,0|2,0,0]=4
26  B10R1.18  CC(OC1=CC=CN=C1)C      AK167273 [2,0,0,0,0,0|2,0,0]=4
27  B10R1.18  CC(OC1=NC=CC=C1)C      AK-47912 [2,0,0,0,0,0|2,0,0]=4
28  B12R1.77  CCC(C)C1=C(OC)N=CC=N1      AK-89666 [1,1,0,0,0,0|0,0,0]=2
29  B12R1.112  COC1=CC(Br)=CN=C1OCC      AK132478 [1,1,0,0,0,0|2,0,0]=4
30  B12R1.121  OCCCC1=CC=CC=C1OC      AK129494 [1,1,0,0,0,0|2,0,0]=4
31  B12R1.46  CC1=CC=C(OC)C(C(C)C)=C1      AK127708 [0,1,0,0,1,0|2,0,0]=4
32  B12R1.46  NC1=CC=C(OC)C(C(C)C)=C1      AK140561 [0,1,0,0,1,0|2,0,0]=4
33  B10R1.61  CC(=O)C1=C(C)N=CC=N1      AK-89662 [1,0,0,0,1,0|1,0,1]=4
34  B10R1.61  CC(N)C1=NC=CC=C1C      AK670791 [1,0,0,0,1,0|2,0,0]=4
35  B10R1.61  CN(C)C1=NC=CN=C1Cl      AK124994 [1,0,0,0,1,0|2,0,0]=4
36  B10R1.61  NC1=NC=CN=C1N(C)C      AK-23941 [1,0,0,0,1,0|2,0,0]=4