0 B6R1.1 C1CCCCC1 HMDB0029597 [0,0,0,0,0,0|0,0,0]=0 1 B6R1.1 C1COCCN1 HMDB0031581 [0,0,0,0,0,0|2,0,0]=2 2 B6R1.1 C1CSCCS1 HMDB0031474 [0,0,0,0,0,0|2,0,0]=2 3 B6R1.1 C1CSCSC1 HMDB0031473 [0,0,0,0,0,0|2,0,0]=2 4 B6R1.1 C1SSCSS1 HMDB0031185 [0,0,0,0,0,0|4,0,0]=4 5 B7R1.3 CC1CCCCN1 HMDB0032416 [0,1,0,0,0,0|1,0,0]=2 6 B7R1.3 NC1CCCCC1 HMDB0031404 [0,1,0,0,0,0|0,0,0]=1 7 B7R1.3 O=C1CCCCC1 HMDB0003315 [0,1,0,0,0,0|0,0,1]=2 8 B7R1.3 O=C1CCCCN1 HMDB0011749 [0,1,0,0,0,0|1,0,1]=3 9 B5R0.2 CC/C=C\CO HMDB0031604 [0,0,1,0,0,0|1,0,2]=4 10 B5R0.2 CCCCC=O HMDB0031206 [0,0,1,0,0,0|1,0,1]=3 11 B5R0.2 CCCCCC HMDB0029600 [0,0,1,0,0,0|0,0,0]=1 12 B5R0.2 CCCCCO HMDB0013036 [0,0,1,0,0,0|1,0,0]=2 13 B5R0.2 CCCCCS HMDB0032457 [0,0,1,0,0,0|1,0,0]=2 14 B5R0.2 CCCSSC HMDB0031872 [0,0,1,0,0,0|2,0,0]=3 15 B5R0.2 CCOCCO HMDB0031213 [0,0,1,0,0,0|2,0,0]=3 16 B5R0.2 CCSSCC HMDB0029572 [0,0,1,0,0,0|2,0,0]=3 17 B5R0.2 CSCCC=O HMDB0031857 [0,0,1,0,0,0|2,0,1]=4 18 B5R0.2 CSCCCO HMDB0031716 [0,0,1,0,0,0|2,0,0]=3 19 B5R0.2 CSCCSC HMDB0031708 [0,0,1,0,0,0|2,0,0]=3 20 B5R0.2 CSCSSC HMDB0031875 [0,0,1,0,0,0|3,0,0]=4 21 B5R0.2 NCCCC=O HMDB0001080 [0,0,1,0,0,0|2,0,1]=4 22 B5R0.2 NCCCCN HMDB0001414 [0,0,1,0,0,0|2,0,0]=3 23 B5R1.1 C1CC=NC1 HMDB0012497 [0,0,0,0,1,0|1,0,1]=3 24 B5R1.1 C1CCNC1 HMDB0031641 [0,0,0,0,1,0|1,0,0]=2 25 B5R1.1 C1CCOC1 HMDB0000246 [0,0,0,0,1,0|1,0,0]=2 26 B7R1.24 C1SCSSCS1 HMDB0031719 [0,0,0,0,0,1|3,0,0]=4 27 B4R0.2 CCCC=O HMDB0003543 [1,0,1,0,0,0|1,0,1]=4 28 B4R0.2 CCCCC HMDB0029603 [1,0,1,0,0,0|0,0,0]=2 29 B4R0.2 CCCCN HMDB0031321 [1,0,1,0,0,0|1,0,0]=3 30 B4R0.2 CCCCO HMDB0004327 [1,0,1,0,0,0|1,0,0]=3 31 B4R0.2 CCCCS HMDB0031322 [1,0,1,0,0,0|1,0,0]=3 32 B4R0.2 CCCSO HMDB0030299 [1,0,1,0,0,0|2,0,0]=4 33 B4R0.2 CCNCC HMDB0041878 [1,0,1,0,0,0|1,0,0]=3 34 B4R0.2 CCSCC HMDB0031666 [1,0,1,0,0,0|1,0,0]=3 35 B4R0.2 CSCCO HMDB0032425 [1,0,1,0,0,0|2,0,0]=4 36 B4R0.2 CSCSC HMDB0031317 [1,0,1,0,0,0|2,0,0]=4 37 B4R0.2 NCCCN HMDB0000002 [1,0,1,0,0,0|2,0,0]=4 38 B4R0.2 SCCCS HMDB0031632 [1,0,1,0,0,0|2,0,0]=4 39 B6R0.1 CCCC(=O)CC HMDB0000753 [0,1,1,0,0,0|0,0,1]=3 40 B6R0.1 CCCC(=O)OC HMDB0033890 [0,1,1,0,0,0|1,0,1]=4 41 B6R0.1 CCCC(=O)SC HMDB0031191 [0,1,1,0,0,0|1,0,1]=4 42 B6R0.1 CCCC(C)C=O HMDB0031578 [0,1,1,0,0,0|1,0,1]=4 43 B6R0.1 CCCC(O)C=C HMDB0031503 [0,1,1,0,0,0|0,0,2]=4 44 B6R0.1 CCCC(O)CC HMDB0031493 [0,1,1,0,0,0|0,0,0]=2 45 B6R0.1 CCOC(=O)CC HMDB0030058 [0,1,1,0,0,0|1,0,1]=4 46 B6R0.1 CCOC(C)CC HMDB0031326 [0,1,1,0,0,0|1,0,0]=3 47 B6R0.4 CC(C)CCC=O HMDB0001318 [0,1,1,0,0,0|1,0,1]=4 48 B6R0.4 CCCCC(C)=O HMDB0005842 [0,1,1,0,0,0|0,0,1]=3 49 B6R0.4 CCCCC(O)=O HMDB0000892 [0,1,1,0,0,0|1,0,1]=4 50 B6R0.4 CSCCC(C)=O HMDB0031316 [0,1,1,0,0,0|1,0,1]=4 51 B6R0.6 C/C=C\CCCO HMDB0031502 [0,1,1,0,0,0|0,0,2]=4 52 B6R0.6 CC/C=C\CCO HMDB0030003 [0,1,1,0,0,0|0,0,2]=4 53 B6R0.6 CCC/C=C/CO HMDB0030952 [0,1,1,0,0,0|0,0,2]=4 54 B6R0.6 CCCCCC=O HMDB0005994 [0,1,1,0,0,0|0,0,1]=3 55 B6R0.6 CCCCCCC HMDB0031447 [0,1,1,0,0,0|0,0,0]=2 56 B6R0.6 CCCCCCN HMDB0032323 [0,1,1,0,0,0|0,0,0]=2 57 B6R0.6 CCCCCCO HMDB0012971 [0,1,1,0,0,0|0,0,0]=2 58 B6R0.6 CCCCCSS HMDB0031160 [0,1,1,0,0,0|1,0,0]=3 59 B6R0.6 CCCCN=C=S HMDB0031328 [0,1,1,0,0,0|1,0,1]=4 60 B6R0.6 CCCCON=O HMDB0031329 [0,1,1,0,0,0|2,0,0]=4 61 B6R0.6 CCCSCCC HMDB0031431 [0,1,1,0,0,0|0,0,0]=2 62 B6R0.6 CCCSSSC HMDB0031871 [0,1,1,0,0,0|2,0,0]=4 63 B6R0.6 CNCCCCN HMDB0003661 [0,1,1,0,0,0|1,0,0]=3 64 B6R0.6 CSCSCSC HMDB0032547 [0,1,1,0,0,0|2,0,0]=4 65 B6R0.6 NCCCCC=O HMDB0012815 [0,1,1,0,0,0|1,0,1]=4 66 B6R0.6 NCCCCCN HMDB0002322 [0,1,1,0,0,0|1,0,0]=3 67 B6R0.6 NCCNCCN HMDB0031413 [0,1,1,0,0,0|2,0,0]=4 68 B6R0.6 OCCSCCO HMDB0042033 [0,1,1,0,0,0|2,0,0]=4 69 B6R1.2 CC1CCC=C1 HMDB0031544 [0,1,0,0,1,0|0,0,2]=4 70 B6R1.2 CC1CCCC1 HMDB0031542 [0,1,0,0,1,0|0,0,0]=2 71 B6R1.2 CC1NCCS1 HMDB0031682 [0,1,0,0,1,0|2,0,0]=4 72 B6R1.2 O=C1CCCC1 HMDB0031407 [0,1,0,0,1,0|0,0,1]=3 73 B6R1.2 O=C1CCCN1 HMDB0002039 [0,1,0,0,1,0|1,0,1]=4 74 B6R1.2 O=C1CCCO1 HMDB0000549 [0,1,0,0,1,0|1,0,1]=4 75 B6R1.2 O=C1CCCS1 HMDB0031253 [0,1,0,0,1,0|1,0,1]=4 76 B6R1.2 O=C1CCOC1 HMDB0002523 [0,1,0,0,1,0|1,0,1]=4 77 B6R1.2 O=C1CCSC1 HMDB0031242 [0,1,0,0,1,0|1,0,1]=4 78 B8R1.2 O=CN1CCCCC1 HMDB0031702 [0,2,0,0,0,0|1,0,0]=3 79 B8R1.3 CC1CCC(=O)CC1 HMDB0031540 [0,2,0,0,0,0|0,0,1]=3 80 B8R1.4 CC1CCCC(=O)O1 HMDB0000453 [0,2,0,0,0,0|1,0,1]=4 81 B8R1.4 CC1CCCC(O)C1 HMDB0031538 [0,2,0,0,0,0|0,0,0]=2 82 B8R1.4 CC1CCCC(S)C1 HMDB0031537 [0,2,0,0,0,0|0,0,0]=2 83 B8R1.5 CC1CCCCC1=O HMDB0031539 [0,2,0,0,0,0|0,0,1]=3 84 B8R1.5 NC1CCCNC1=O HMDB0000323 [0,2,0,0,0,0|1,0,1]=4 85 B8R1.5 O=C1CCCCC1=O HMDB0031344 [0,2,0,0,0,0|0,0,2]=4