0 B11R2.1 CC1CCC2=C1N=CC=N2 HMDB0037149 [0,0,0,0,0,0|0,0,0]=0 1 B10R2.7 C1C=CC2=C1N=CC=N2 HMDB0040040 [1,0,0,0,0,0|0,0,2]=3 2 B12R2.18 CC1C(O)CC2=CC=NC=C12 HMDB0030175 [0,1,0,0,0,0|3,0,0]=4 3 B12R2.196 CC1CCC2=C(C)C=NC=C12 HMDB0030346 [0,1,0,0,0,0|3,0,0]=4 4 B12R2.612 CC1CCC2=C1N=CC(C)=N2 HMDB0039831 [0,1,0,0,0,0|0,0,0]=1 5 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [0,0,1,0,0,0|3,0,0]=4 6 B10R1.15 CCC(O)C1=CC=CC=C1 HMDB0031627 [0,0,1,0,0,0|3,0,0]=4 7 B10R1.17 CCCCC1=CN=CC=C1 HMDB0032934 [0,0,1,0,0,0|1,0,0]=2 8 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [0,0,1,0,0,0|3,0,0]=4 9 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [0,0,1,0,0,0|3,0,0]=4 10 B10R1.17 OCCCC1=CC=CC=C1 HMDB0033962 [0,0,1,0,0,0|3,0,0]=4 11 B10R1.20 CCC1=C(CC)N=CC=N1 HMDB0041253 [0,0,1,0,0,0|0,0,0]=1 12 B10R1.20 CCC1=C(OC)N=CC=N1 HMDB0040054 [0,0,1,0,0,0|1,0,0]=2 13 B10R1.61 CC(=O)C1=NC=CN=C1C HMDB0030001 [0,0,1,0,0,0|1,0,1]=3 14 B10R1.61 CC(C)C1=CC=CC=C1C HMDB0037050 [0,0,1,0,0,0|2,0,0]=3 15 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [0,0,1,0,0,0|3,0,0]=4 16 B12R2.1081 CC1=C2N=CC=NC2=CC=C1 HMDB0033178 [0,0,0,0,0,1|0,0,3]=4 17 B9R1.6 CC(=C)C1=CN=CC=N1 HMDB0037134 [1,0,1,0,0,0|0,0,2]=4 18 B9R1.6 CC(=O)C1=CN=CC=N1 HMDB0031861 [1,0,1,0,0,0|1,0,1]=4 19 B9R1.6 CC(C)C1=CC=CC=C1 HMDB0034029 [1,0,1,0,0,0|2,0,0]=4 20 B9R1.6 CC(C)C1=CN=CC=N1 HMDB0041570 [1,0,1,0,0,0|0,0,0]=2 21 B9R1.8 C/C=C/C1=CN=CC=N1 HMDB0040124 [1,0,1,0,0,0|0,0,2]=4 22 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [1,0,1,0,0,0|1,0,0]=3 23 B9R1.8 CCCC1=CN=CC=N1 HMDB0041571 [1,0,1,0,0,0|0,0,0]=2 24 B9R1.8 SCCC1=CN=CC=N1 HMDB0037169 [1,0,1,0,0,0|1,0,0]=3 25 B9R1.15 CC1=C(C=C)N=CC=N1 HMDB0039989 [1,0,1,0,0,0|0,0,2]=4 26 B9R1.15 CCC1=C(C)N=CC=N1 HMDB0041254 [1,0,1,0,0,0|0,0,0]=2 27 B9R1.15 COC1=C(C)N=CC=N1 HMDB0031852 [1,0,1,0,0,0|1,0,0]=3 28 B9R1.15 CSC1=C(C)N=CC=N1 HMDB0032384 [1,0,1,0,0,0|1,0,0]=3 29 B11R1.28 CCCCCC1=CN=CC=C1 HMDB0034886 [0,1,1,0,0,0|1,0,0]=3 30 B11R1.28 CCCCCC1=NC=CC=C1 HMDB0034893 [0,1,1,0,0,0|1,0,0]=3 31 B11R1.91 CC(C)COC1=CN=CC=N1 HMDB0032381 [0,1,1,0,0,0|1,0,0]=3 32 B11R1.91 CC(O)CCC1=CC=CC=C1 HMDB0031613 [0,1,1,0,0,0|2,0,0]=4 33 B11R1.37 CCC1=C(CC)N=C(C)C=N1 HMDB0041345 [0,1,1,0,0,0|0,0,0]=2 34 B11R1.37 CCC1=NC(C)=CN=C1C=C HMDB0034892 [0,1,1,0,0,0|0,0,2]=4 35 B11R1.53 CCC1=NC=CN=C1C(C)=O HMDB0029410 [0,1,1,0,0,0|0,0,1]=3 36 B11R1.53 COC1=NC=CN=C1C(C)C HMDB0040340 [0,1,1,0,0,0|1,0,0]=3 37 B11R1.166 CC(=O)C1=C(C)N=C(C)C=N1 HMDB0039999 [0,1,1,0,0,0|1,0,1]=4 38 B11R1.167 CC(=O)C1=C(C)N=CC(C)=N1 HMDB0039998 [0,1,1,0,0,0|1,0,1]=4 39 B11R2.36 CC1=NC2=C(CCC2)N=C1 HMDB0037148 [1,1,0,0,0,0|0,0,0]=2 40 B9R0.45 CCCC/C=C/C=C\C=O HMDB0031685 [0,0,2,0,0,0|2,0,0]=4 41 B11R2.20 C1CCC2=C(C1)N=CC=N2 HMDB0033154 [0,0,1,1,0,0|0,0,0]=2 42 B9R1.11 CCC(C)C1=NC=CS1 HMDB0037140 [0,0,1,0,1,0|1,0,0]=3 43 B11R1.86 CC(C)CC1=C(C)N=CC=N1 HMDB0036174 [0,0,1,0,0,1|0,0,0]=2