0  B10R1.20  CCC1=C(CC)N=CC=N1 HMDB0041253 [0,0,0,0,0,0|0,0,0]=0
1  B10R1.20  CCC1=C(OC)N=CC=N1 HMDB0040054 [0,0,0,0,0,0|1,0,0]=1
2  B10R1.20  COC1=CC=CC=C1OC HMDB0032139 [0,0,0,0,0,0|4,0,0]=4
3  B9R1.15  CC1=C(C=C)N=CC=N1 HMDB0039989 [1,0,0,0,0,0|0,0,2]=3
4  B9R1.15  CCC1=C(C)N=CC=N1 HMDB0041254 [1,0,0,0,0,0|0,0,0]=1
5  B9R1.15  CCC1=CC=CC=C1S HMDB0041361 [1,0,0,0,0,0|3,0,0]=4
6  B9R1.15  COC1=C(C)N=CC=N1 HMDB0031852 [1,0,0,0,0,0|1,0,0]=2
7  B9R1.15  COC1=CC=CC=C1C HMDB0032074 [1,0,0,0,0,0|3,0,0]=4
8  B9R1.15  CSC1=C(C)N=CC=N1 HMDB0032384 [1,0,0,0,0,0|1,0,0]=2
9  B11R1.37  CCC1=C(CC)N=C(C)C=N1 HMDB0041345 [0,1,0,0,0,0|0,0,0]=1
10  B11R1.37  CCC1=NC(C)=CN=C1C=C HMDB0034892 [0,1,0,0,0,0|0,0,2]=3
11  B11R1.53  CCC1=NC=CN=C1C(C)=O HMDB0029410 [0,1,0,0,0,0|0,0,1]=2
12  B11R1.53  COC1=NC=CN=C1C(C)C HMDB0040340 [0,1,0,0,0,0|1,0,0]=2
13  B11R2.1  CC1CCC2=C1N=CC=N2 HMDB0037149 [0,0,0,1,0,0|0,0,0]=1
14  B11R2.20  C1CCC2=C(C1)N=CC=N2 HMDB0033154 [0,0,0,1,0,0|0,0,0]=1
15  B9R1.14  CCC1=CSC=C1CC HMDB0040236 [0,0,0,0,1,0|2,0,0]=3
16  B8R1.2  CCC1=CC=CN=C1 HMDB0029734 [2,0,0,0,0,0|1,0,0]=3
17  B8R1.2  CCC1=CN=CC=N1 HMDB0031849 [2,0,0,0,0,0|0,0,0]=2
18  B8R1.2  COC1=CN=CC=N1 HMDB0033156 [2,0,0,0,0,0|1,0,0]=3
19  B8R1.2  CSC1=CN=CC=N1 HMDB0033152 [2,0,0,0,0,0|1,0,0]=3
20  B8R1.2  SCC1=CC=CC=N1 HMDB0041346 [2,0,0,0,0,0|2,0,0]=4
21  B8R1.2  SCC1=CN=CC=N1 HMDB0036186 [2,0,0,0,0,0|1,0,0]=3
22  B8R1.5  CC1=C(C)N=CC=N1 HMDB0032971 [2,0,0,0,0,0|0,0,0]=2
23  B10R1.4  C/C=C/C1=C(C)N=CC=N1 HMDB0039991 [1,1,0,0,0,0|0,0,1]=3
24  B10R1.4  CC1=C(CC=C)N=CC=N1 HMDB0039994 [1,1,0,0,0,0|0,0,1]=3
25  B10R1.4  CCCC1=C(C)N=CC=N1 HMDB0041252 [1,1,0,0,0,0|0,0,0]=2
26  B10R1.4  CCCC1=CC=CC=C1C HMDB0032627 [1,1,0,0,0,0|2,0,0]=4
27  B10R1.4  CCOC1=C(C)N=CC=N1 HMDB0031850 [1,1,0,0,0,0|0,0,0]=2
28  B10R1.25  CC1=CN=C(C=C)C(C)=N1 HMDB0034891 [1,1,0,0,0,0|0,0,2]=4
29  B10R1.25  CCC1=C(C)N=C(C)C=N1 HMDB0040299 [1,1,0,0,0,0|0,0,0]=2
30  B10R1.25  COC1=C(C)N=C(C)C=N1 HMDB0040911 [1,1,0,0,0,0|1,0,0]=3
31  B10R1.30  CCC1=CC(O)=CC=C1C HMDB0038986 [1,1,0,0,0,0|2,0,0]=4
32  B10R1.30  CCC1=NC(C)=CN=C1C HMDB0032276 [1,1,0,0,0,0|0,0,0]=2
33  B10R1.61  CC(=O)C1=NC=CN=C1C HMDB0030001 [1,1,0,0,0,0|0,0,1]=3
34  B10R1.61  CC(C)C1=CC=CC=C1C HMDB0037050 [1,1,0,0,0,0|2,0,0]=4
35  B10R1.5  CCCC1=C(CC)N=CS1 HMDB0040064 [0,1,0,0,1,0|1,0,0]=3
36  B10R1.32  CCC1=C(CC)N=C(C)O1 HMDB0037870 [0,1,0,0,1,0|1,0,0]=3
37  B12R1.46  COC1=C(N=C(C)C=N1)C(C)C HMDB0029742 [0,2,0,0,0,0|1,0,0]=3
38  B12R1.448  CCC1=C(CC)N=C(C)C(C)=N1 HMDB0039980 [0,2,0,0,0,0|0,0,0]=2
39  B12R1.75  COC1=NC=CN=C1CC(C)C HMDB0031860 [0,2,0,0,0,0|1,0,0]=3
40  B12R1.77  CCC(C)C1=C(OC)N=CC=N1 HMDB0032933 [0,2,0,0,0,0|1,0,0]=3
41  B10R2.7  C1C=CC2=C1N=CC=N2 HMDB0040040 [1,0,0,1,0,0|0,0,2]=4
42  B12R2.612  CC1CCC2=C1N=CC(C)=N2 HMDB0039831 [0,1,0,1,0,0|0,0,0]=2
43  B12R2.1081  CC1=CC=NC2=C1CCCC2 HMDB0029709 [0,1,0,1,0,0|1,0,0]=3
44  B8R1.11  CCC1=C(C)N=CO1 HMDB0037863 [1,0,0,0,1,0|1,0,0]=3
45  B8R1.11  CCC1=C(C)N=CS1 HMDB0029732 [1,0,0,0,1,0|1,0,0]=3
46  B8R1.11  CCC1=C(C)SC=N1 HMDB0040062 [1,0,0,0,1,0|1,0,0]=3
47  B8R1.11  CSC1=C(C)OC=C1 HMDB0036610 [1,0,0,0,1,0|2,0,0]=4