0 B6R1.2 CC1=NCCS1 HMDB0029555 [0,0,0,0,0,0|1,0,1]=2 1 B6R1.2 CC1CCC=C1 HMDB0031544 [0,0,0,0,0,0|2,0,1]=3 2 B6R1.2 CC1CCCC1 HMDB0031542 [0,0,0,0,0,0|2,0,0]=2 3 B6R1.2 CC1NCCS1 HMDB0031682 [0,0,0,0,0,0|1,0,0]=1 4 B6R1.2 O=C1CCCC1 HMDB0031407 [0,0,0,0,0,0|3,0,1]=4 5 B6R1.2 O=C1CCCN1 HMDB0002039 [0,0,0,0,0,0|3,0,1]=4 6 B6R1.2 O=C1CCCO1 HMDB0000549 [0,0,0,0,0,0|2,1,1]=4 7 B6R1.2 O=C1CCCS1 HMDB0031253 [0,0,0,0,0,0|2,0,1]=3 8 B5R1.1 C1CC=NC1 HMDB0012497 [1,0,0,0,0,0|2,0,1]=4 9 B5R1.1 C1CCNC1 HMDB0031641 [1,0,0,0,0,0|2,0,0]=3 10 B5R1.1 C1CCOC1 HMDB0000246 [1,0,0,0,0,0|1,1,0]=3 11 B7R1.2 CC1COC(C)O1 HMDB0032230 [0,1,0,0,0,0|0,2,0]=3 12 B7R1.2 CC1SSC(C)S1 HMDB0031470 [0,1,0,0,0,0|1,0,0]=2 13 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,1,0,0,0,0|2,0,1]=4 14 B7R1.4 NC1CCSC1=O HMDB0002287 [0,1,0,0,0,0|2,0,1]=4 15 B5R0.1 CC(C)CCN HMDB0031659 [0,0,1,0,0,0|3,0,0]=4 16 B5R0.1 CC(C)CCO HMDB0006007 [0,0,1,0,0,0|3,0,0]=4 17 B5R0.1 CC(O)CCO HMDB0031320 [0,0,1,0,0,0|2,1,0]=4 18 B5R0.1 CCNC(C)=O HMDB0031215 [0,0,1,0,0,0|1,1,1]=4 19 B5R0.1 CCOC(C)=O HMDB0031217 [0,0,1,0,0,0|0,2,1]=4 20 B5R0.1 CCSC(C)=O HMDB0031190 [0,0,1,0,0,0|0,1,1]=3 21 B5R0.2 CC/C=C\CO HMDB0031604 [0,0,1,0,0,0|1,1,1]=4 22 B5R0.2 CCCCC=O HMDB0031206 [0,0,1,0,0,0|1,1,1]=4 23 B5R0.2 CCCCCC HMDB0029600 [0,0,1,0,0,0|2,0,0]=3 24 B5R0.2 CCCCCO HMDB0013036 [0,0,1,0,0,0|1,1,0]=3 25 B5R0.2 CCCCCS HMDB0032457 [0,0,1,0,0,0|1,0,0]=2 26 B5R0.2 CCCSSC HMDB0031872 [0,0,1,0,0,0|2,0,0]=3 27 B5R0.2 CCOCCO HMDB0031213 [0,0,1,0,0,0|0,2,0]=3 28 B5R0.2 CCSSCC HMDB0029572 [0,0,1,0,0,0|2,0,0]=3 29 B5R0.2 CSCCCO HMDB0031716 [0,0,1,0,0,0|2,1,0]=4 30 B5R0.2 CSCSSC HMDB0031875 [0,0,1,0,0,0|3,0,0]=4 31 B5R0.2 C[Se]SCC=C HMDB0030877 [0,0,1,0,0,0|2,0,1]=4 32 B5R0.2 NCCCCN HMDB0001414 [0,0,1,0,0,0|3,0,0]=4 33 B5R0.3 CCC(=O)SC HMDB0031192 [0,0,1,0,0,0|2,0,1]=4 34 B5R0.3 CCC(C)C=O HMDB0031526 [0,0,1,0,0,0|3,0,0]=4 35 B5R0.3 CCC(C)CN HMDB0032392 [0,0,1,0,0,0|3,0,0]=4 36 B5R0.3 CCC(C)CO HMDB0031527 [0,0,1,0,0,0|3,0,0]=4 37 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,0,1,0,0,0|3,0,0]=4 38 B5R0.3 COC(C)OC HMDB0030061 [0,0,1,0,0,0|0,2,0]=3 39 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,0,0,0,0,1|2,0,1]=4 40 B7R1.3 CC1CCCCN1 HMDB0032416 [0,0,0,0,0,1|2,0,0]=3 41 B7R1.3 NC1CCCCC1 HMDB0031404 [0,0,0,0,0,1|3,0,0]=4 42 B4R0.1 CC(C)C=O HMDB0031243 [1,0,1,0,0,0|2,0,0]=4 43 B4R0.1 CC(C)CO HMDB0006006 [1,0,1,0,0,0|2,0,0]=4 44 B4R0.1 CC(C)CS HMDB0031245 [1,0,1,0,0,0|2,0,0]=4 45 B4R0.1 CC(Cl)CO HMDB0031335 [1,0,1,0,0,0|2,0,0]=4 46 B4R0.1 CC(N)CN HMDB0013136 [1,0,1,0,0,0|2,0,0]=4 47 B4R0.1 CC(O)CN HMDB0012136 [1,0,1,0,0,0|1,1,0]=4 48 B4R0.1 CC(S)CS HMDB0031631 [1,0,1,0,0,0|1,0,0]=3 49 B4R0.1 CCC(C)=O HMDB0000474 [1,0,1,0,0,0|0,1,1]=4 50 B4R0.1 CCC(C)N HMDB0032179 [1,0,1,0,0,0|1,0,0]=3 51 B4R0.1 CCC(C)O HMDB0011469 [1,0,1,0,0,0|0,1,0]=3 52 B4R0.1 CSC(C)=O HMDB0031189 [1,0,1,0,0,0|0,1,1]=4 53 B4R0.1 C[C@H](O)CO HMDB0006213 [1,0,1,0,0,0|1,1,0]=4 54 B4R0.2 CCCC=O HMDB0003543 [1,0,1,0,0,0|0,1,1]=4 55 B4R0.2 CCCCC HMDB0029603 [1,0,1,0,0,0|1,0,0]=3 56 B4R0.2 CCCCN HMDB0031321 [1,0,1,0,0,0|1,0,0]=3 57 B4R0.2 CCCCO HMDB0004327 [1,0,1,0,0,0|0,1,0]=3 58 B4R0.2 CCCCS HMDB0031322 [1,0,1,0,0,0|0,0,0]=2 59 B4R0.2 CCCSO HMDB0030299 [1,0,1,0,0,0|1,1,0]=4 60 B4R0.2 CCNCC HMDB0041878 [1,0,1,0,0,0|1,0,0]=3 61 B4R0.2 CCSCC HMDB0031666 [1,0,1,0,0,0|0,0,0]=2 62 B4R0.2 CSCC=C HMDB0031653 [1,0,1,0,0,0|1,0,1]=4 63 B4R0.2 CSCC=O HMDB0031718 [1,0,1,0,0,0|0,1,1]=4 64 B4R0.2 CSCCO HMDB0032425 [1,0,1,0,0,0|0,1,0]=3 65 B4R0.2 CSCSC HMDB0031317 [1,0,1,0,0,0|0,0,0]=2 66 B4R0.2 CSSSC HMDB0013780 [1,0,1,0,0,0|1,0,0]=3 67 B4R0.2 CS[Se]SC HMDB0030876 [1,0,1,0,0,0|1,0,0]=3 68 B4R0.2 NCCCN HMDB0000002 [1,0,1,0,0,0|2,0,0]=4 69 B4R0.2 SCCCS HMDB0031632 [1,0,1,0,0,0|1,0,0]=3 70 B6R0.1 CCCC(C)C=O HMDB0031578 [0,1,1,0,0,0|1,1,0]=4 71 B6R0.1 CCCC(O)CC HMDB0031493 [0,1,1,0,0,0|1,1,0]=4 72 B6R0.1 CCOC(C)CC HMDB0031326 [0,1,1,0,0,0|1,1,0]=4 73 B6R0.2 CC(C)SC(C)C HMDB0029579 [0,1,1,0,0,0|1,0,0]=3 74 B6R0.2 CC(S)CC(C)=O HMDB0032376 [0,1,1,0,0,0|1,0,1]=4 75 B6R0.3 CCC(=O)C(C)C HMDB0005846 [0,1,1,0,0,0|2,0,0]=4 76 B6R0.3 CCC(C)C(O)S HMDB0032373 [0,1,1,0,0,0|2,0,0]=4 77 B6R0.6 CC/C=C\CCO HMDB0030003 [0,1,1,0,0,0|1,1,0]=4 78 B6R0.6 CCCCCC=O HMDB0005994 [0,1,1,0,0,0|1,1,0]=4 79 B6R0.6 CCCCCCC HMDB0031447 [0,1,1,0,0,0|2,0,0]=4 80 B6R0.6 CCCCCCN HMDB0032323 [0,1,1,0,0,0|2,0,0]=4 81 B6R0.6 CCCCCCO HMDB0012971 [0,1,1,0,0,0|1,1,0]=4 82 B6R0.6 CCCCCSS HMDB0031160 [0,1,1,0,0,0|1,0,0]=3 83 B6R0.6 CCCSCCC HMDB0031431 [0,1,1,0,0,0|1,0,0]=3 84 B6R0.6 CCCSSSC HMDB0031871 [0,1,1,0,0,0|2,0,0]=4 85 B6R0.6 CNCCCCN HMDB0003661 [0,1,1,0,0,0|2,0,0]=4 86 B6R0.6 CSCSCSC HMDB0032547 [0,1,1,0,0,0|2,0,0]=4 87 B6R0.6 NCCCCCN HMDB0002322 [0,1,1,0,0,0|2,0,0]=4 88 B6R0.6 NCCNCCN HMDB0031413 [0,1,1,0,0,0|2,0,0]=4 89 B6R0.6 OCCSCCO HMDB0042033 [0,1,1,0,0,0|0,1,0]=3 90 B8R1.3 CC1CCC(=O)CC1 HMDB0031540 [0,1,0,0,0,1|2,0,0]=4 91 B8R1.4 CC1CCCC(=O)O1 HMDB0000453 [0,1,0,0,0,1|1,1,0]=4 92 B8R1.4 CC1CCCC(O)C1 HMDB0031538 [0,1,0,0,0,1|2,0,0]=4 93 B8R1.4 CC1CCCC(S)C1 HMDB0031537 [0,1,0,0,0,1|2,0,0]=4 94 B8R1.5 CC1CCCCC1=O HMDB0031539 [0,1,0,0,0,1|2,0,0]=4 95 B8R1.18 CC1CC(S)C(C)O1 HMDB0032237 [0,2,0,0,0,0|1,1,0]=4 96 B6R1.1 C1CCCCC1 HMDB0029597 [0,0,1,1,0,0|2,0,0]=4 97 B6R1.1 C1COCCN1 HMDB0031581 [0,0,1,1,0,0|1,1,0]=4 98 B6R1.1 C1CSCCS1 HMDB0031474 [0,0,1,1,0,0|0,0,0]=2 99 B6R1.1 C1CSCSC1 HMDB0031473 [0,0,1,1,0,0|2,0,0]=4 100 B6R1.1 C1SSCSS1 HMDB0031185 [0,0,1,1,0,0|2,0,0]=4 101 B4R1.2 CC1CO1 HMDB0031558 [0,0,0,0,2,0|0,1,0]=3 102 B4R1.2 CC1CO1 HMDB0032263 [0,0,0,0,2,0|0,1,0]=3