0 B6R1.1 C1CCCCC1 HMDB0029597 [0,0,0,0,0,0|0,0,0]=0 1 B6R1.1 C1CCNCC1 HMDB0034301 [0,0,0,0,0,0|1,0,0]=1 2 B6R1.1 C1COCCN1 HMDB0031581 [0,0,0,0,0,0|2,0,0]=2 3 B6R1.1 C1CSCCS1 HMDB0031474 [0,0,0,0,0,0|2,0,0]=2 4 B6R1.1 C1CSCSC1 HMDB0031473 [0,0,0,0,0,0|2,0,0]=2 5 B6R1.1 C1CSSSC1 HMDB0040452 [0,0,0,0,0,0|3,0,0]=3 6 B6R1.1 C1SCSCS1 HMDB0036573 [0,0,0,0,0,0|3,0,0]=3 7 B6R1.1 C1SSCSS1 HMDB0031185 [0,0,0,0,0,0|4,0,0]=4 8 B7R1.3 CC1CCCCN1 HMDB0032416 [0,1,0,0,0,0|1,0,0]=2 9 B7R1.3 CC1OCCCS1 HMDB0039826 [0,1,0,0,0,0|2,0,0]=3 10 B7R1.3 CC1SCCSS1 HMDB0037290 [0,1,0,0,0,0|3,0,0]=4 11 B7R1.3 NC1CCCCC1 HMDB0031404 [0,1,0,0,0,0|0,0,0]=1 12 B5R0.2 CC/C=C/SC HMDB0038892 [0,0,1,0,0,0|1,0,2]=4 13 B5R0.2 CC/C=C\CO HMDB0031604 [0,0,1,0,0,0|1,0,2]=4 14 B5R0.2 CCCCC#N HMDB0040173 [0,0,1,0,0,0|1,0,1]=3 15 B5R0.2 CCCCC=O HMDB0031206 [0,0,1,0,0,0|1,0,1]=3 16 B5R0.2 CCCCCC HMDB0029600 [0,0,1,0,0,0|0,0,0]=1 17 B5R0.2 CCCCCS HMDB0032457 [0,0,1,0,0,0|1,0,0]=2 18 B5R0.2 CCCOC=O HMDB0040253 [0,0,1,0,0,0|2,0,1]=4 19 B5R0.2 CCCSSC HMDB0031872 [0,0,1,0,0,0|2,0,0]=3 20 B5R0.2 CCOCCO HMDB0031213 [0,0,1,0,0,0|2,0,0]=3 21 B5R0.2 CCSSCC HMDB0029572 [0,0,1,0,0,0|2,0,0]=3 22 B5R0.2 CCSSSC HMDB0038891 [0,0,1,0,0,0|3,0,0]=4 23 B5R0.2 CSCCC=O HMDB0031857 [0,0,1,0,0,0|2,0,1]=4 24 B5R0.2 CSCCCO HMDB0031716 [0,0,1,0,0,0|2,0,0]=3 25 B5R0.2 CSCCSC HMDB0031708 [0,0,1,0,0,0|2,0,0]=3 26 B5R0.2 CSCSSC HMDB0031875 [0,0,1,0,0,0|3,0,0]=4 27 B5R1.1 C1CC=CS1 HMDB0033875 [0,0,0,0,1,0|1,0,2]=4 28 B5R1.1 C1CCNC1 HMDB0031641 [0,0,0,0,1,0|1,0,0]=2 29 B5R1.1 C1SCSS1 HMDB0039433 [0,0,0,0,1,0|3,0,0]=4 30 B7R1.24 C1SCSSCS1 HMDB0031719 [0,0,0,0,0,1|3,0,0]=4 31 B4R0.2 CCCCC HMDB0029603 [1,0,1,0,0,0|0,0,0]=2 32 B4R0.2 CCCCN HMDB0031321 [1,0,1,0,0,0|1,0,0]=3 33 B4R0.2 CCCCS HMDB0031322 [1,0,1,0,0,0|1,0,0]=3 34 B4R0.2 CCCSO HMDB0030299 [1,0,1,0,0,0|2,0,0]=4 35 B4R0.2 CCSCC HMDB0031666 [1,0,1,0,0,0|1,0,0]=3 36 B4R0.2 CCSSC HMDB0032912 [1,0,1,0,0,0|2,0,0]=4 37 B4R0.2 CSCCO HMDB0032425 [1,0,1,0,0,0|2,0,0]=4 38 B4R0.2 CSCSC HMDB0031317 [1,0,1,0,0,0|2,0,0]=4 39 B4R0.2 SCCCS HMDB0031632 [1,0,1,0,0,0|2,0,0]=4 40 B6R0.1 CCC(=O)CSC HMDB0037193 [0,1,1,0,0,0|1,0,1]=4 41 B6R0.1 CCC(C)CCO HMDB0033676 [0,1,1,0,0,0|1,0,0]=3 42 B6R0.1 CCCC(=O)OC HMDB0033890 [0,1,1,0,0,0|1,0,1]=4 43 B6R0.1 CCCC(=O)SC HMDB0031191 [0,1,1,0,0,0|1,0,1]=4 44 B6R0.1 CCCC(C)C=O HMDB0031578 [0,1,1,0,0,0|1,0,1]=4 45 B6R0.1 CCCC(O)C=C HMDB0031503 [0,1,1,0,0,0|0,0,2]=4 46 B6R0.1 CCCC(O)CC HMDB0031493 [0,1,1,0,0,0|0,0,0]=2 47 B6R0.1 CCOC(=O)CC HMDB0030058 [0,1,1,0,0,0|1,0,1]=4 48 B6R0.1 CCOC(C)CC HMDB0031326 [0,1,1,0,0,0|1,0,0]=3 49 B6R0.4 CCCCC(O)=O HMDB0000892 [0,1,1,0,0,0|1,0,1]=4 50 B6R0.4 CCCOC(C)=O HMDB0034237 [0,1,1,0,0,0|1,0,1]=4 51 B6R0.4 CCCSC(C)=O HMDB0033856 [0,1,1,0,0,0|1,0,1]=4 52 B6R0.4 CCSSC(C)C HMDB0033054 [0,1,1,0,0,0|2,0,0]=4 53 B6R0.4 CSCCC(C)=O HMDB0031316 [0,1,1,0,0,0|1,0,1]=4 54 B6R0.4 CSCCC(C)O HMDB0041476 [0,1,1,0,0,0|1,0,0]=3 55 B6R0.6 C/C=C\CCCO HMDB0031502 [0,1,1,0,0,0|0,0,2]=4 56 B6R0.6 CC/C=C\CCO HMDB0030003 [0,1,1,0,0,0|0,0,2]=4 57 B6R0.6 CCC/C=C/CO HMDB0030952 [0,1,1,0,0,0|0,0,2]=4 58 B6R0.6 CCCCCCC HMDB0031447 [0,1,1,0,0,0|0,0,0]=2 59 B6R0.6 CCCCCCN HMDB0032323 [0,1,1,0,0,0|0,0,0]=2 60 B6R0.6 CCCCCCO HMDB0012971 [0,1,1,0,0,0|0,0,0]=2 61 B6R0.6 CCCCCCS HMDB0039806 [0,1,1,0,0,0|0,0,0]=2 62 B6R0.6 CCCCCSS HMDB0031160 [0,1,1,0,0,0|1,0,0]=3 63 B6R0.6 CCCCN=C=S HMDB0031328 [0,1,1,0,0,0|1,0,1]=4 64 B6R0.6 CCCCOC=O HMDB0040575 [0,1,1,0,0,0|1,0,1]=4 65 B6R0.6 CCCCON=O HMDB0031329 [0,1,1,0,0,0|2,0,0]=4 66 B6R0.6 CCCS/C=C/C HMDB0040244 [0,1,1,0,0,0|0,0,2]=4 67 B6R0.6 CCCSCCC HMDB0031431 [0,1,1,0,0,0|0,0,0]=2 68 B6R0.6 CCCSSCC HMDB0033053 [0,1,1,0,0,0|1,0,0]=3 69 B6R0.6 CCCSSSC HMDB0031871 [0,1,1,0,0,0|2,0,0]=4 70 B6R0.6 CCSSCSC HMDB0033047 [0,1,1,0,0,0|2,0,0]=4 71 B6R0.6 CCSSSCC HMDB0039524 [0,1,1,0,0,0|2,0,0]=4 72 B6R0.6 CSCCCC=O HMDB0037474 [0,1,1,0,0,0|1,0,1]=4 73 B6R0.6 CSCCCCO HMDB0041562 [0,1,1,0,0,0|1,0,0]=3 74 B6R0.6 CSCSCSC HMDB0032547 [0,1,1,0,0,0|2,0,0]=4 75 B6R0.6 NCCNCCN HMDB0031413 [0,1,1,0,0,0|2,0,0]=4 76 B6R1.2 CC1CCC=C1 HMDB0031544 [0,1,0,0,1,0|0,0,2]=4 77 B6R1.2 CC1CCCC1 HMDB0031542 [0,1,0,0,1,0|0,0,0]=2 78 B6R1.2 CC1NCCS1 HMDB0031682 [0,1,0,0,1,0|2,0,0]=4 79 B6R1.2 CC1SCCS1 HMDB0036179 [0,1,0,0,1,0|2,0,0]=4 80 B6R1.2 O=C1CCCC1 HMDB0031407 [0,1,0,0,1,0|0,0,1]=3 81 B6R1.2 O=C1CCCS1 HMDB0031253 [0,1,0,0,1,0|1,0,1]=4 82 B6R1.2 O=C1CCSC1 HMDB0031242 [0,1,0,0,1,0|1,0,1]=4 83 B6R1.2 SC1CCCC1 HMDB0039771 [0,1,0,0,1,0|0,0,0]=2 84 B6R1.2 SC1CCCS1 HMDB0040250 [0,1,0,0,1,0|1,0,0]=3 85 B8R1.2 O=CN1CCCCC1 HMDB0031702 [0,2,0,0,0,0|1,0,0]=3 86 B8R1.3 CC1CCC(=O)CC1 HMDB0031540 [0,2,0,0,0,0|0,0,1]=3 87 B8R1.3 OC1CSC(O)CS1 HMDB0033670 [0,2,0,0,0,0|2,0,0]=4 88 B8R1.4 CC1=CCCC(O)C1 HMDB0034372 [0,2,0,0,0,0|0,0,2]=4 89 B8R1.4 CC1CCCC(=O)C1 HMDB0033667 [0,2,0,0,0,0|0,0,1]=3 90 B8R1.4 CC1CCCC(O)C1 HMDB0031538 [0,2,0,0,0,0|0,0,0]=2 91 B8R1.4 CC1CCCC(S)C1 HMDB0031537 [0,2,0,0,0,0|0,0,0]=2 92 B8R1.5 CC1CCCCC1=O HMDB0031539 [0,2,0,0,0,0|0,0,1]=3 93 B8R1.5 O=C1CCCCC1=O HMDB0031344 [0,2,0,0,0,0|0,0,2]=4