0 B12R2.18 CC1=C(C)C2=CC=CC=C2O1 HMDB0033176 [0,0,0,0,0,0|0,0,0]=0 1 B11R2.1 O=C1NSC2=CC=CC=C12 HMDB0034413 [1,0,0,0,0,0|2,1,0]=4 2 B11R2.1 O=C1OCC2=CC=CC=C12 HMDB0032469 [1,0,0,0,0,0|3,0,0]=4 3 B11R2.10 CC1=NC2=CC=CC=C2O1 HMDB0032390 [1,0,0,0,0,0|1,0,0]=2 4 B11R2.10 CC1=NC2=CC=CC=C2S1 HMDB0033001 [1,0,0,0,0,0|1,1,0]=3 5 B11R2.10 O=C1NC2=CC=CC=C2O1 HMDB0032931 [1,0,0,0,0,0|2,0,0]=3 6 B11R2.10 S=C1NC2=C(S1)C=CC=C2 HMDB0030524 [1,0,0,0,0,0|2,1,0]=4 7 B13R2.135 BrC1=C(C=O)C2=CC=CC=C2N1 HMDB0040147 [0,1,0,0,0,0|2,0,1]=4 8 B13R2.135 SC1=C(C=O)C2=CC=CC=C2N1 HMDB0038591 [0,1,0,0,0,0|2,0,1]=4 9 B13R2.5190 CC1C(=O)OC2=C1C=CC(C)=C2 HMDB0038893 [0,1,0,0,0,0|1,0,1]=3 10 B11R1.36 CC(=O)C(=O)C1=CC=CC=C1 HMDB0035243 [0,0,1,0,0,0|1,0,1]=3 11 B11R1.36 CC(N(C)C)C1=CC=CC=C1 HMDB0032243 [0,0,1,0,0,0|2,0,1]=4 12 B11R1.40 C/C(C=O)=C/C1=CC=CC=C1 HMDB0031566 [0,0,1,0,0,0|2,0,0]=3 13 B11R1.40 COC(=O)CC1=CC=CC=C1 HMDB0032617 [0,0,1,0,0,0|3,0,0]=4 14 B11R1.222 COC(=O)C1=CC=CC=C1N HMDB0029703 [0,0,1,0,0,0|3,0,0]=4 15 B11R1.222 COC(=O)C1=CC=CC=C1O HMDB0034172 [0,0,1,0,0,0|2,0,0]=3 16 B13R2.369 OC1OC2=CC=CC=C2NC1=O HMDB0038318 [0,0,0,0,0,1|2,0,1]=4 17 B10R1.15 CC(C=O)C1=CC=CC=C1 HMDB0031626 [1,0,1,0,0,0|0,0,2]=4 18 B10R1.15 CC(CO)C1=CC=CC=C1 HMDB0031628 [1,0,1,0,0,0|0,0,2]=4 19 B10R1.15 CCC(=O)C1=CC=CC=C1 HMDB0032623 [1,0,1,0,0,0|1,0,1]=4 20 B10R1.15 COC(=O)C1=CC=CC=C1 HMDB0033968 [1,0,1,0,0,0|2,0,0]=4 21 B10R1.15 CSC(=O)C1=CC=CC=C1 HMDB0029694 [1,0,1,0,0,0|2,0,0]=4 22 B10R1.18 CC(=O)OC1=CC=CC=C1 HMDB0040733 [1,0,1,0,0,0|1,0,0]=3 23 B10R1.17 O=C/C=C\C1=CC=CC=C1 HMDB0032072 [1,0,1,0,0,0|2,0,0]=4 24 B10R1.4 CCCC1=CC=CC=C1C HMDB0032627 [1,0,1,0,0,0|1,0,1]=4 25 B10R1.4 CCCC1=CC=CC=C1O HMDB0032624 [1,0,1,0,0,0|0,0,2]=4 26 B10R1.20 COC1=CC=CC=C1C=C HMDB0036441 [1,0,1,0,0,0|0,0,1]=3 27 B10R1.20 COC1=CC=CC=C1C=O HMDB0033766 [1,0,1,0,0,0|1,0,0]=3 28 B10R1.20 COC1=CC=CC=C1OC HMDB0032139 [1,0,1,0,0,0|1,0,0]=3 29 B10R1.16 CC1=CC=C(O1)/C=C/C=O HMDB0032400 [1,0,1,0,0,0|1,0,0]=3 30 B10R1.61 CC(=O)C1=CC=CC=C1N HMDB0032630 [1,0,1,0,0,0|2,0,0]=4 31 B10R1.61 CC(=O)C1=CC=CC=C1O HMDB0032568 [1,0,1,0,0,0|1,0,0]=3 32 B10R1.61 CC(C)C1=CC=CC=C1C HMDB0037050 [1,0,1,0,0,0|1,0,1]=4 33 B10R1.61 CC(C)C1=CC=CC=C1O HMDB0032029 [1,0,1,0,0,0|0,0,1]=3 34 B10R2.7 O1C=CC2=C1C=CC=C2 HMDB0032929 [2,0,0,0,0,0|0,0,0]=2 35 B10R2.7 S1C=NC2=CC=CC=C12 HMDB0032930 [2,0,0,0,0,0|1,1,0]=4 36 B12R1.20 CC(C(O)=O)C1=CC=C(O)C=C1 HMDB0041683 [0,1,1,0,0,0|1,0,1]=4 37 B12R1.124 C/C(N)=C(/N)C1=CC=CC=C1O HMDB0034900 [0,1,1,0,0,0|2,0,0]=4 38 B12R1.32 CCCC(=O)OC1=CC=CC=C1 HMDB0041612 [0,1,1,0,0,0|1,0,1]=4 39 B12R1.43 CC(=O)C(/C)=C\C1=CC=CC=C1 HMDB0031567 [0,1,1,0,0,0|1,0,0]=3 40 B12R1.75 COC1=CC=CC=C1OC(C)=O HMDB0032030 [0,1,1,0,0,0|1,0,0]=3 41 B12R1.308 CCOC(=O)C1=C(O)C=CC=C1 HMDB0029817 [0,1,1,0,0,0|1,0,1]=4 42 B12R2.1 NCC1=CNC2=CC=CC=C12 HMDB0029740 [1,1,0,0,0,0|1,0,0]=3 43 B12R2.1 O=CC1=CNC2=C1C=CC=C2 HMDB0029737 [1,1,0,0,0,0|1,0,1]=4 44 B12R2.32 CCC1=NC2=CC=CC=C2S1 HMDB0040034 [1,1,0,0,0,0|1,1,0]=4 45 B12R2.32 O=CC1=CC2=CC=CC=C2O1 HMDB0033183 [1,1,0,0,0,0|0,0,1]=3 46 B12R2.202 CC1=CC2=C(C)C=CC=C2N1 HMDB0032967 [1,1,0,0,0,0|1,0,0]=3 47 B14R2.7724 CC1=C(O)C2=CC=CC=C2C(N)=C1 HMDB0032887 [0,1,0,0,0,1|2,0,0]=4 48 B14R2.29365 OC1=CC2=C(C=C1)C(O)=CC(=O)O2 HMDB0032951 [0,1,0,0,0,1|2,0,0]=4 49 B12R2.24 CC1=NC2=CC=CC=C2C=C1 HMDB0042004 [0,0,1,1,0,0|1,0,1]=4 50 B12R2.24 O=C1CCC2=CC=CC=C2O1 HMDB0036626 [0,0,1,1,0,0|1,0,1]=4 51 B12R2.1081 CC1=CC=CC2=CC=CC=C12 HMDB0032860 [0,0,1,1,0,0|1,0,1]=4 52 B12R2.1081 O=C1C=COC2=CC=CC=C12 HMDB0032938 [0,0,1,1,0,0|1,0,1]=4 53 B12R2.82 CC1=C(C)N2C=CC=C2C=N1 HMDB0030907 [0,0,1,1,0,0|2,0,0]=4 54 B12R1.107 CC(OC(C)=O)C1=CC=CC=C1 HMDB0032620 [0,0,1,0,0,1|0,0,2]=4 55 B12R1.27 CCC(=O)OCC1=CC=CC=C1 HMDB0030063 [0,0,1,0,0,1|1,0,1]=4 56 B12R2.246 CC1=CN2C=CC=C2C(C)=N1 HMDB0030908 [0,0,0,0,1,1|2,0,0]=4