0 B5R1.1 C1CC=NC1 HMDB0012497 [0,0,0,0,0,0|0,0,4]=4 1 B5R1.1 C1CCNC1 HMDB0031641 [0,0,0,0,0,0|0,0,4]=4 2 B5R1.1 O1C=CC=C1 HMDB0013785 [0,0,0,0,0,0|1,0,0]=1 3 B5R1.1 S1C=CC=C1 HMDB0029718 [0,0,0,0,0,0|1,0,0]=1 4 B5R1.1 S1C=CN=C1 HMDB0029713 [0,0,0,0,0,0|1,0,1]=2 5 B6R1.2 CC1=CC=CO1 HMDB0013749 [0,1,0,0,0,0|1,0,0]=2 6 B6R1.2 CC1CCC=C1 HMDB0031544 [0,1,0,0,0,0|1,0,2]=4 7 B6R1.2 NC1=CN=CN1 HMDB0003929 [0,1,0,0,0,0|1,0,0]=2 8 B6R1.2 O=C1CCCN1 HMDB0002039 [0,1,0,0,0,0|0,0,3]=4 9 B6R1.2 O=C1CN=CN1 HMDB0004363 [0,1,0,0,0,0|1,0,1]=3 10 B6R1.2 O=C1OCC=C1 HMDB0032330 [0,1,0,0,0,0|1,0,1]=3 11 B6R1.2 SC1=CC=CS1 HMDB0029720 [0,1,0,0,0,0|1,0,0]=2 12 B4R0.2 C/C=C/SO HMDB0031636 [0,0,1,0,0,0|2,0,1]=4 13 B4R0.2 C=CCC#N HMDB0031323 [0,0,1,0,0,0|0,0,3]=4 14 B4R0.2 CSCC=C HMDB0031653 [0,0,1,0,0,0|1,0,2]=4 15 B4R0.2 C[Se]CC=C HMDB0030878 [0,0,1,0,0,0|1,0,2]=4 16 B4R0.2 ClC/C=C/Cl HMDB0013592 [0,0,1,0,0,0|2,0,1]=4 17 B4R0.2 NCCC=O HMDB0001106 [0,0,1,0,0,0|1,0,2]=4 18 B4R0.2 O=CCC=O HMDB0006112 [0,0,1,0,0,0|2,0,1]=4 19 B4R0.2 OCCC=C HMDB0031324 [0,0,1,0,0,0|1,0,2]=4 20 B6R1.1 C1=CN=CN=C1 HMDB0003361 [0,0,0,0,0,1|0,0,1]=2 21 B6R1.1 [C]1=CC=CC=C1 HMDB0031789 [0,0,0,0,0,1|1,0,0]=2 22 B6R1.1 [C]1=CC=CC=C1 HMDB0031790 [0,0,0,0,0,1|1,0,0]=2 23 B6R1.1 [C]1=CC=CC=C1 HMDB0031807 [0,0,0,0,0,1|1,0,0]=2 24 B3R0.1 CNC=O HMDB0001122 [1,0,1,0,0,0|1,0,1]=4 25 B3R0.1 OCC=C HMDB0031652 [1,0,1,0,0,0|1,0,1]=4 26 B3R0.1 SCC=C HMDB0031635 [1,0,1,0,0,0|1,0,1]=4 27 B5R0.1 C/C=C/C(C)=O HMDB0001184 [0,1,1,0,0,0|1,0,1]=4 28 B5R0.1 C/C=C/C(O)=O HMDB0010720 [0,1,1,0,0,0|1,0,1]=4 29 B5R0.1 C/C=C\C(O)=O HMDB0034439 [0,1,1,0,0,0|1,0,1]=4 30 B5R0.1 CC(=O)CC=C HMDB0031606 [0,1,1,0,0,0|1,0,1]=4 31 B5R0.1 CC(=O)OC=C HMDB0031209 [0,1,1,0,0,0|1,0,1]=4 32 B5R0.1 CC(C)=CC=O HMDB0012157 [0,1,1,0,0,0|1,0,1]=4 33 B5R0.2 C=C/C=C\C=O HMDB0031597 [0,1,1,0,0,0|1,0,0]=3 34 B5R0.2 C=CCCC=O HMDB0032458 [0,1,1,0,0,0|1,0,1]=4 35 B5R0.2 CC/C=C\C=O HMDB0031601 [0,1,1,0,0,0|1,0,1]=4 36 B5R0.3 C/C=C(/C)C=O HMDB0031512 [0,1,1,0,0,0|1,0,1]=4 37 B5R0.3 CCC(=O)C=C HMDB0031607 [0,1,1,0,0,0|1,0,1]=4 38 B7R1.3 CC1=CC=CCC1 HMDB0031532 [0,1,0,0,0,1|1,0,0]=3 39 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,1,0,0,0,1|1,0,0]=3 40 B7R1.3 NC1=CC=CC=C1 HMDB0003012 [0,1,0,0,0,1|1,0,0]=3 41 B7R1.3 OC1=CC=CC=N1 HMDB0013751 [0,1,0,0,0,1|0,0,1]=3 42 B7R1.1 C=CC1=CC=CS1 HMDB0029726 [0,2,0,0,0,0|1,0,0]=3 43 B7R1.1 O=CC1=CC=CS1 HMDB0029717 [0,2,0,0,0,0|1,0,0]=3 44 B7R1.1 OCC1=CC=CO1 HMDB0013742 [0,2,0,0,0,0|1,0,0]=3 45 B7R1.1 SCC1=CC=CS1 HMDB0031853 [0,2,0,0,0,0|1,0,0]=3 46 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,2,0,0,0,0|1,0,1]=4 47 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,2,0,0,0,0|1,0,1]=4 48 B7R1.2 OC1C=CC(O)=N1 HMDB0030276 [0,2,0,0,0,0|0,0,2]=4 49 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,2,0,0,0,0|1,0,1]=4