0 B5R1.1 C1CC=NC1 HMDB0012497 [0,0,0,0,0,0|0,0,2]=2 1 B5R1.1 C1CCNC1 HMDB0031641 [0,0,0,0,0,0|0,0,0]=0 2 B5R1.1 C1CCOC1 HMDB0000246 [0,0,0,0,0,0|1,0,0]=1 3 B6R1.2 CC1=NCCS1 HMDB0029555 [0,1,0,0,0,0|1,0,2]=4 4 B6R1.2 CC1CCC=C1 HMDB0031544 [0,1,0,0,0,0|1,0,1]=3 5 B6R1.2 CC1CCCC1 HMDB0031542 [0,1,0,0,0,0|1,0,0]=2 6 B6R1.2 CC1NCCS1 HMDB0031682 [0,1,0,0,0,0|1,0,0]=2 7 B6R1.2 O=C1CCCC1 HMDB0031407 [0,1,0,0,0,0|1,0,0]=2 8 B6R1.2 O=C1CCCN1 HMDB0002039 [0,1,0,0,0,0|0,0,1]=2 9 B6R1.2 O=C1CCCO1 HMDB0000549 [0,1,0,0,0,0|1,0,1]=3 10 B6R1.2 O=C1CCCS1 HMDB0031253 [0,1,0,0,0,0|1,0,1]=3 11 B6R1.2 O=C1CCOC1 HMDB0002523 [0,1,0,0,0,0|1,0,1]=3 12 B6R1.2 O=C1CCSC1 HMDB0031242 [0,1,0,0,0,0|1,0,1]=3 13 B6R1.2 O=C1CN=CN1 HMDB0004363 [0,1,0,0,0,0|1,0,2]=4 14 B4R0.2 CCCC=O HMDB0003543 [0,0,1,0,0,0|1,0,1]=3 15 B4R0.2 CCCCC HMDB0029603 [0,0,1,0,0,0|1,0,0]=2 16 B4R0.2 CCCCN HMDB0031321 [0,0,1,0,0,0|0,0,0]=1 17 B4R0.2 CCCCO HMDB0004327 [0,0,1,0,0,0|1,0,0]=2 18 B4R0.2 CCCCS HMDB0031322 [0,0,1,0,0,0|1,0,0]=2 19 B4R0.2 CCCSO HMDB0030299 [0,0,1,0,0,0|2,0,0]=3 20 B4R0.2 CCNCC HMDB0041878 [0,0,1,0,0,0|0,0,0]=1 21 B4R0.2 CCOC=O HMDB0031229 [0,0,1,0,0,0|2,0,1]=4 22 B4R0.2 CCON=O HMDB0031239 [0,0,1,0,0,0|2,0,1]=4 23 B4R0.2 CCSCC HMDB0031666 [0,0,1,0,0,0|1,0,0]=2 24 B4R0.2 CSCC=C HMDB0031653 [0,0,1,0,0,0|1,0,2]=4 25 B4R0.2 CSCC=O HMDB0031718 [0,0,1,0,0,0|2,0,1]=4 26 B4R0.2 CSCCO HMDB0032425 [0,0,1,0,0,0|2,0,0]=3 27 B4R0.2 CSCSC HMDB0031317 [0,0,1,0,0,0|2,0,0]=3 28 B4R0.2 CSSSC HMDB0013780 [0,0,1,0,0,0|3,0,0]=4 29 B4R0.2 CS[Se]SC HMDB0030876 [0,0,1,0,0,0|3,0,0]=4 30 B4R0.2 C[Se]CC=C HMDB0030878 [0,0,1,0,0,0|1,0,2]=4 31 B4R0.2 NCCC#N HMDB0004101 [0,0,1,0,0,0|1,0,1]=3 32 B4R0.2 NCCC=O HMDB0001106 [0,0,1,0,0,0|1,0,1]=3 33 B4R0.2 NCCCN HMDB0000002 [0,0,1,0,0,0|1,0,0]=2 34 B4R0.2 OCCC=C HMDB0031324 [0,0,1,0,0,0|1,0,2]=4 35 B4R0.2 OCCC=O HMDB0003453 [0,0,1,0,0,0|2,0,1]=4 36 B4R0.2 SCCCS HMDB0031632 [0,0,1,0,0,0|2,0,0]=3 37 B6R1.1 C1CCCCC1 HMDB0029597 [0,0,0,0,0,1|1,0,0]=2 38 B6R1.1 C1COCCN1 HMDB0031581 [0,0,0,0,0,1|0,0,0]=1 39 B6R1.1 C1CSCCS1 HMDB0031474 [0,0,0,0,0,1|1,0,0]=2 40 B6R1.1 C1CSCSC1 HMDB0031473 [0,0,0,0,0,1|1,0,0]=2 41 B6R1.1 C1SSCSS1 HMDB0031185 [0,0,0,0,0,1|3,0,0]=4 42 B3R0.1 CCC=O HMDB0003366 [1,0,1,0,0,0|1,0,1]=4 43 B3R0.1 CCCO HMDB0000820 [1,0,1,0,0,0|1,0,0]=3 44 B3R0.1 CCSC HMDB0031238 [1,0,1,0,0,0|1,0,0]=3 45 B3R0.1 CNC=O HMDB0001122 [1,0,1,0,0,0|1,0,1]=4 46 B3R0.1 COCCl HMDB0031332 [1,0,1,0,0,0|2,0,0]=4 47 B3R0.1 COOC HMDB0031430 [1,0,1,0,0,0|2,0,0]=4 48 B3R0.1 CSCS HMDB0032428 [1,0,1,0,0,0|2,0,0]=4 49 B3R0.1 CSSC HMDB0005879 [1,0,1,0,0,0|2,0,0]=4 50 B3R0.1 CS[Se]C HMDB0030879 [1,0,1,0,0,0|2,0,0]=4 51 B3R0.1 ClCCCl HMDB0029571 [1,0,1,0,0,0|2,0,0]=4 52 B3R0.1 NCCN HMDB0031225 [1,0,1,0,0,0|1,0,0]=3 53 B3R0.1 NCCO HMDB0000149 [1,0,1,0,0,0|1,0,0]=3 54 B3R0.1 NCCS HMDB0002991 [1,0,1,0,0,0|1,0,0]=3 55 B3R0.1 OCCO HMDB0032262 [1,0,1,0,0,0|2,0,0]=4 56 B3R0.1 SCCS HMDB0031707 [1,0,1,0,0,0|2,0,0]=4 57 B5R0.1 CC(=C)CCO HMDB0030126 [0,1,1,0,0,0|1,0,1]=4 58 B5R0.1 CC(C)CCN HMDB0031659 [0,1,1,0,0,0|0,0,0]=2 59 B5R0.1 CC(C)CCO HMDB0006007 [0,1,1,0,0,0|1,0,0]=3 60 B5R0.1 CC(O)CCO HMDB0031320 [0,1,1,0,0,0|1,0,0]=3 61 B5R0.1 CCCC(O)=O HMDB0000039 [0,1,1,0,0,0|1,0,1]=4 62 B5R0.1 CCNC(C)=O HMDB0031215 [0,1,1,0,0,0|0,0,1]=3 63 B5R0.1 CCOC(C)=O HMDB0031217 [0,1,1,0,0,0|1,0,1]=4 64 B5R0.1 CCOC(N)=O HMDB0031219 [0,1,1,0,0,0|1,0,1]=4 65 B5R0.1 CCSC(C)=O HMDB0031190 [0,1,1,0,0,0|1,0,1]=4 66 B5R0.1 CN(C)CCO HMDB0032231 [0,1,1,0,0,0|1,0,0]=3 67 B5R0.1 CNCC(O)=O HMDB0000271 [0,1,1,0,0,0|1,0,1]=4 68 B5R0.1 NCCC(O)=O HMDB0000056 [0,1,1,0,0,0|1,0,1]=4 69 B5R0.1 NCCS(O)=O HMDB0000965 [0,1,1,0,0,0|2,0,0]=4 70 B5R0.2 CC/C=C\CO HMDB0031604 [0,1,1,0,0,0|1,0,1]=4 71 B5R0.2 CCCCC=O HMDB0031206 [0,1,1,0,0,0|1,0,0]=3 72 B5R0.2 CCCCCC HMDB0029600 [0,1,1,0,0,0|1,0,0]=3 73 B5R0.2 CCCCCO HMDB0013036 [0,1,1,0,0,0|1,0,0]=3 74 B5R0.2 CCCCCS HMDB0032457 [0,1,1,0,0,0|1,0,0]=3 75 B5R0.2 CCCSSC HMDB0031872 [0,1,1,0,0,0|1,0,0]=3 76 B5R0.2 CCOCCO HMDB0031213 [0,1,1,0,0,0|1,0,0]=3 77 B5R0.2 CCSSCC HMDB0029572 [0,1,1,0,0,0|1,0,0]=3 78 B5R0.2 CSCCC=O HMDB0031857 [0,1,1,0,0,0|1,0,1]=4 79 B5R0.2 CSCCCO HMDB0031716 [0,1,1,0,0,0|1,0,0]=3 80 B5R0.2 CSCCSC HMDB0031708 [0,1,1,0,0,0|1,0,0]=3 81 B5R0.2 CSCSSC HMDB0031875 [0,1,1,0,0,0|2,0,0]=4 82 B5R0.2 NCCCC=O HMDB0001080 [0,1,1,0,0,0|0,0,1]=3 83 B5R0.2 NCCCCN HMDB0001414 [0,1,1,0,0,0|0,0,0]=2 84 B5R0.3 CCC(=O)CO HMDB0031507 [0,1,1,0,0,0|1,0,1]=4 85 B5R0.3 CCC(=O)OC HMDB0030062 [0,1,1,0,0,0|1,0,1]=4 86 B5R0.3 CCC(=O)SC HMDB0031192 [0,1,1,0,0,0|1,0,1]=4 87 B5R0.3 CCC(C)C=O HMDB0031526 [0,1,1,0,0,0|1,0,1]=4 88 B5R0.3 CCC(C)CN HMDB0032392 [0,1,1,0,0,0|0,0,0]=2 89 B5R0.3 CCC(C)CO HMDB0031527 [0,1,1,0,0,0|1,0,0]=3 90 B5R0.3 CCC(O)C=C HMDB0031605 [0,1,1,0,0,0|1,0,1]=4 91 B5R0.3 CC[C@H](C)C=O HMDB0031525 [0,1,1,0,0,0|1,0,1]=4 92 B5R0.3 CNC(=O)NC HMDB0029198 [0,1,1,0,0,0|1,0,1]=4 93 B5R0.3 COC(C)OC HMDB0030061 [0,1,1,0,0,0|2,0,0]=4 94 B5R0.3 OCC(O)CCl HMDB0031334 [0,1,1,0,0,0|2,0,0]=4 95 B5R0.3 OCC(O)CO HMDB0000131 [0,1,1,0,0,0|2,0,0]=4 96 B7R1.3 CC1CCCCN1 HMDB0032416 [0,1,0,0,0,1|0,0,0]=2 97 B7R1.3 NC1CCCCC1 HMDB0031404 [0,1,0,0,0,1|1,0,0]=3 98 B7R1.3 O=C1CCCCC1 HMDB0003315 [0,1,0,0,0,1|1,0,0]=3 99 B7R1.3 O=C1CCCCN1 HMDB0011749 [0,1,0,0,0,1|0,0,0]=2 100 B7R1.1 O=NN1CCCC1 HMDB0031642 [0,2,0,0,0,0|0,0,0]=2 101 B7R1.2 CC1COC(=O)C1 HMDB0002167 [0,2,0,0,0,0|1,0,1]=4 102 B7R1.2 CC1COC(C)O1 HMDB0032230 [0,2,0,0,0,0|2,0,0]=4 103 B7R1.4 NC1CCOC1=O HMDB0029387 [0,2,0,0,0,0|1,0,1]=4 104 B7R1.4 NC1CCSC1=O HMDB0002287 [0,2,0,0,0,0|1,0,1]=4 105 B7R1.24 C1SCSSCS1 HMDB0031719 [0,0,0,0,0,2|2,0,0]=4