0 B11R2.20 C1CCC2=C(C1)N=CC=N2 HMDB0033154 [0,0,0,0,0,0|0,0,0]=0 1 B12R2.1081 CC1=CC=NC2=C1CCCC2 HMDB0029709 [0,1,0,0,0,0|1,0,0]=2 2 B10R1.4 C/C=C/C1=C(C)N=CC=N1 HMDB0039991 [0,0,1,0,0,0|0,0,2]=3 3 B10R1.4 CC1=C(CC=C)N=CC=N1 HMDB0039994 [0,0,1,0,0,0|0,0,2]=3 4 B10R1.4 CCCC1=C(C)N=CC=N1 HMDB0041252 [0,0,1,0,0,0|0,0,0]=1 5 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [0,0,1,0,0,0|2,0,0]=3 6 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [0,0,1,0,0,0|3,0,0]=4 7 B10R1.4 CCOC1=C(C)N=CC=N1 HMDB0031850 [0,0,1,0,0,0|1,0,0]=2 8 B10R1.17 CCCCC1=CN=CC=C1 HMDB0032934 [0,0,1,0,0,0|1,0,0]=2 9 B10R1.17 CCOCC1=CC=CC=C1 HMDB0031312 [0,0,1,0,0,0|3,0,0]=4 10 B10R1.17 COCCC1=CC=CC=C1 HMDB0032621 [0,0,1,0,0,0|3,0,0]=4 11 B10R1.17 OCCCC1=CC=CC=C1 HMDB0033962 [0,0,1,0,0,0|3,0,0]=4 12 B10R1.20 CCC1=C(CC)N=CC=N1 HMDB0041253 [0,0,1,0,0,0|0,0,0]=1 13 B10R1.20 CCC1=C(OC)N=CC=N1 HMDB0040054 [0,0,1,0,0,0|1,0,0]=2 14 B10R2.7 C1C=CC2=C1N=CC=N2 HMDB0040040 [0,0,0,0,1,0|0,0,2]=3 15 B9R1.8 C/C=C/C1=CN=CC=N1 HMDB0040124 [1,0,1,0,0,0|0,0,2]=4 16 B9R1.8 C/C=C\C1=NCCCC1 HMDB0033365 [1,0,1,0,0,0|2,0,0]=4 17 B9R1.8 CCCC1=CC=CC=N1 HMDB0032497 [1,0,1,0,0,0|1,0,0]=3 18 B9R1.8 CCCC1=CN=CC=N1 HMDB0041571 [1,0,1,0,0,0|0,0,0]=2 19 B9R1.8 SCCC1=CN=CC=N1 HMDB0037169 [1,0,1,0,0,0|1,0,0]=3 20 B9R1.15 CC1=C(C=C)N=CC=N1 HMDB0039989 [1,0,1,0,0,0|0,0,2]=4 21 B9R1.15 CCC1=C(C)N=CC=N1 HMDB0041254 [1,0,1,0,0,0|0,0,0]=2 22 B9R1.15 COC1=C(C)N=CC=N1 HMDB0031852 [1,0,1,0,0,0|1,0,0]=3 23 B9R1.15 CSC1=C(C)N=CC=N1 HMDB0032384 [1,0,1,0,0,0|1,0,0]=3 24 B11R1.81 C/C=C/C1=C(C)N=C(C)C=N1 HMDB0039987 [0,1,1,0,0,0|0,0,2]=4 25 B11R1.81 CC1=NC(C)=C(CC=C)N=C1 HMDB0039984 [0,1,1,0,0,0|0,0,2]=4 26 B11R1.81 CCCC1=C(C)N=C(C)C=N1 HMDB0039995 [0,1,1,0,0,0|0,0,0]=2 27 B11R1.86 CC(C)CC1=C(C)N=CC=N1 HMDB0036174 [0,1,1,0,0,0|0,0,0]=2 28 B11R1.182 C/C=C/C1=C(C)N=CC(C)=N1 HMDB0039986 [0,1,1,0,0,0|0,0,2]=4 29 B11R1.182 CC1=NC(CC=C)=C(C)N=C1 HMDB0039983 [0,1,1,0,0,0|0,0,2]=4 30 B11R1.182 CCCC1=C(C)N=CC(C)=N1 HMDB0031841 [0,1,1,0,0,0|0,0,0]=2 31 B11R1.28 CCCCCC1=CN=CC=C1 HMDB0034886 [0,1,1,0,0,0|1,0,0]=3 32 B11R1.28 CCCCCC1=NC=CC=C1 HMDB0034893 [0,1,1,0,0,0|1,0,0]=3 33 B11R1.91 CC(C)COC1=CN=CC=N1 HMDB0032381 [0,1,1,0,0,0|1,0,0]=3 34 B11R1.91 CC(O)CCC1=CC=CC=C1 HMDB0031613 [0,1,1,0,0,0|2,0,0]=4 35 B11R1.37 CCC1=C(CC)N=C(C)C=N1 HMDB0041345 [0,1,1,0,0,0|0,0,0]=2 36 B11R1.37 CCC1=NC(C)=CN=C1C=C HMDB0034892 [0,1,1,0,0,0|0,0,2]=4 37 B11R1.53 CCC1=NC=CN=C1C(C)=O HMDB0029410 [0,1,1,0,0,0|0,0,1]=3 38 B11R1.53 COC1=NC=CN=C1C(C)C HMDB0040340 [0,1,1,0,0,0|1,0,0]=3 39 B11R2.1 CC1CCC2=C1N=CC=N2 HMDB0037149 [0,1,0,0,1,0|0,0,0]=2 40 B11R2.36 CC1=NC2=C(CCC2)N=C1 HMDB0037148 [0,1,0,0,1,0|0,0,0]=2 41 B13R2.328 CC1=NC2=C(CCCC2)C(C)=C1 HMDB0029708 [0,2,0,0,0,0|1,0,0]=3 42 B9R0.45 CCCC/C=C/C=C\C=O HMDB0031685 [0,0,2,0,0,0|2,0,0]=4 43 B9R1.33 CC1=C(CCO)SC=N1 HMDB0032985 [0,0,1,0,1,0|2,0,0]=4 44 B9R1.12 CCCCC1=CC=CO1 HMDB0040272 [0,0,1,0,1,0|1,0,0]=3 45 B9R1.12 CCCCC1=CN=CO1 HMDB0038289 [0,0,1,0,1,0|1,0,0]=3 46 B9R1.12 CCCCC1=COC=N1 HMDB0038288 [0,0,1,0,1,0|1,0,0]=3 47 B9R1.12 CCOCC1=CC=CO1 HMDB0040445 [0,0,1,0,1,0|2,0,0]=4 48 B9R1.12 CCSCC1=CC=CO1 HMDB0039875 [0,0,1,0,1,0|2,0,0]=4 49 B9R1.14 CCC1=CSC=C1CC HMDB0040236 [0,0,1,0,1,0|2,0,0]=4