0 B7R1.3 CC1=CC=CCC1 HMDB0031532 [0,0,0,0,0,0|1,0,3]=4 1 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,0,0,0,0,0|1,0,3]=4 2 B7R1.3 CC1CCCCN1 HMDB0032416 [0,0,0,0,0,0|2,0,1]=3 3 B7R1.3 NC1CCCCC1 HMDB0031404 [0,0,0,0,0,0|1,0,1]=2 4 B7R1.3 O=C1CCCCC1 HMDB0003315 [0,0,0,0,0,0|0,0,0]=0 5 B7R1.3 O=C1CCCCN1 HMDB0011749 [0,0,0,0,0,0|1,0,0]=1 6 B6R1.1 C1CCCCC1 HMDB0029597 [1,0,0,0,0,0|0,0,1]=2 7 B6R1.1 C1COCCN1 HMDB0031581 [1,0,0,0,0,0|2,0,0]=3 8 B6R1.1 C1CSCCS1 HMDB0031474 [1,0,0,0,0,0|2,0,0]=3 9 B6R1.1 C1CSCSC1 HMDB0031473 [1,0,0,0,0,0|2,0,0]=3 10 B8R1.2 O=CN1CCCCC1 HMDB0031702 [0,1,0,0,0,0|1,0,0]=2 11 B8R1.3 CC1CCC(=O)CC1 HMDB0031540 [0,1,0,0,0,0|0,0,0]=1 12 B8R1.4 CC1=CC(=O)CCC1 HMDB0031541 [0,1,0,0,0,0|0,0,2]=3 13 B8R1.4 CC1CCCC(=O)O1 HMDB0000453 [0,1,0,0,0,0|1,0,0]=2 14 B8R1.4 CC1CCCC(O)C1 HMDB0031538 [0,1,0,0,0,0|0,0,2]=3 15 B8R1.4 CC1CCCC(S)C1 HMDB0031537 [0,1,0,0,0,0|0,1,1]=3 16 B8R1.4 O=C1CCNC(=O)N1 HMDB0000076 [0,1,0,0,0,0|2,0,1]=4 17 B8R1.5 CC1CCCCC1=O HMDB0031539 [0,1,0,0,0,0|0,0,0]=1 18 B8R1.5 NC1CCCNC1=O HMDB0000323 [0,1,0,0,0,0|1,0,0]=2 19 B8R1.5 O=C1CCCCC1=O HMDB0031344 [0,1,0,0,0,0|0,0,1]=2 20 B6R0.1 CCCC(=O)CC HMDB0000753 [0,0,1,0,0,0|0,0,0]=1 21 B6R0.1 CCCC(=O)OC HMDB0033890 [0,0,1,0,0,0|1,0,0]=2 22 B6R0.1 CCCC(=O)SC HMDB0031191 [0,0,1,0,0,0|1,0,0]=2 23 B6R0.1 CCCC(O)CC HMDB0031493 [0,0,1,0,0,0|0,0,2]=3 24 B6R0.1 CCOC(=O)CC HMDB0030058 [0,0,1,0,0,0|1,0,0]=2 25 B6R0.1 CCOC(C)CC HMDB0031326 [0,0,1,0,0,0|2,0,1]=4 26 B6R0.1 COC(=O)CSC HMDB0035646 [0,0,1,0,0,0|2,0,0]=3 27 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,0,1,0,0,0|2,0,1]=4 28 B6R0.4 CC/C=C/C(O)=O HMDB0032459 [0,0,1,0,0,0|1,0,2]=4 29 B6R0.4 CCCCC(C)=O HMDB0005842 [0,0,1,0,0,0|0,0,0]=1 30 B6R0.4 CCCCC(O)=O HMDB0000892 [0,0,1,0,0,0|1,0,0]=2 31 B6R0.4 CCNCC(O)=O HMDB0041945 [0,0,1,0,0,0|2,0,0]=3 32 B6R0.4 CCOCC(O)=O HMDB0031212 [0,0,1,0,0,0|2,0,0]=3 33 B6R0.4 CSCCC(C)=O HMDB0031316 [0,0,1,0,0,0|1,0,0]=2 34 B6R0.4 CSCCC(O)=O HMDB0001527 [0,0,1,0,0,0|2,0,0]=3 35 B6R0.4 NCCCC(O)=O HMDB0000112 [0,0,1,0,0,0|2,0,0]=3 36 B6R0.4 OC(=O)CCC=C HMDB0031602 [0,0,1,0,0,0|1,0,2]=4 37 B6R0.4 OC(=O)CCC=O HMDB0001259 [0,0,1,0,0,0|2,0,1]=4 38 B6R0.4 OCCCC(O)=O HMDB0000710 [0,0,1,0,0,0|2,0,0]=3 39 B6R0.6 C/C=C\CCCO HMDB0031502 [0,0,1,0,0,0|2,0,1]=4 40 B6R0.6 CC/C=C\CC=O HMDB0031498 [0,0,1,0,0,0|0,0,2]=3 41 B6R0.6 CCC=CCC=O HMDB0031497 [0,0,1,0,0,0|0,0,2]=3 42 B6R0.6 CCCC=CC=O HMDB0031496 [0,0,1,0,0,0|0,0,2]=3 43 B6R0.6 CCCCCC=O HMDB0005994 [0,0,1,0,0,0|0,0,0]=1 44 B6R0.6 CCCCCCC HMDB0031447 [0,0,1,0,0,0|1,0,1]=3 45 B6R0.6 CCCCCCN HMDB0032323 [0,0,1,0,0,0|1,0,1]=3 46 B6R0.6 CCCCCCO HMDB0012971 [0,0,1,0,0,0|0,0,2]=3 47 B6R0.6 CCCCCSS HMDB0031160 [0,0,1,0,0,0|1,1,0]=3 48 B6R0.6 CCCCN=C=S HMDB0031328 [0,0,1,0,0,0|1,1,1]=4 49 B6R0.6 CCCCON=O HMDB0031329 [0,0,1,0,0,0|2,0,0]=3 50 B6R0.6 CCCSCCC HMDB0031431 [0,0,1,0,0,0|2,0,1]=4 51 B6R0.6 CNCCCCN HMDB0003661 [0,0,1,0,0,0|2,0,1]=4 52 B6R0.6 NCCCCC=O HMDB0012815 [0,0,1,0,0,0|1,0,0]=2 53 B6R0.6 NCCCCCN HMDB0002322 [0,0,1,0,0,0|2,0,1]=4 54 B6R0.6 O=CCCCC=O HMDB0029599 [0,0,1,0,0,0|1,0,1]=3 55 B6R1.2 CC1=NCCS1 HMDB0029555 [0,0,0,0,1,0|3,0,0]=4 56 B6R1.2 CC1CCCC1 HMDB0031542 [0,0,0,0,1,0|1,0,1]=3 57 B6R1.2 O=C1CCCC1 HMDB0031407 [0,0,0,0,1,0|0,0,0]=1 58 B6R1.2 O=C1CCCN1 HMDB0002039 [0,0,0,0,1,0|1,0,0]=2 59 B6R1.2 O=C1CCCO1 HMDB0000549 [0,0,0,0,1,0|1,0,0]=2 60 B6R1.2 O=C1CCCS1 HMDB0031253 [0,0,0,0,1,0|1,0,0]=2 61 B6R1.2 O=C1CCOC1 HMDB0002523 [0,0,0,0,1,0|1,0,0]=2 62 B6R1.2 O=C1CCSC1 HMDB0031242 [0,0,0,0,1,0|1,0,0]=2 63 B6R1.2 O=C1CN=CN1 HMDB0004363 [0,0,0,0,1,0|2,0,1]=4 64 B6R1.2 O=C1OCC=C1 HMDB0032330 [0,0,0,0,1,0|1,0,2]=4 65 B5R0.1 C/C=C/C(C)=O HMDB0001184 [1,0,1,0,0,0|0,0,2]=4 66 B5R0.1 CC(=C)CCO HMDB0030126 [1,0,1,0,0,0|2,0,0]=4 67 B5R0.1 CC(=O)CC=C HMDB0031606 [1,0,1,0,0,0|0,0,2]=4 68 B5R0.1 CCCC(O)=O HMDB0000039 [1,0,1,0,0,0|1,0,0]=3 69 B5R0.1 CCNC(C)=O HMDB0031215 [1,0,1,0,0,0|1,0,0]=3 70 B5R0.1 CCOC(C)=O HMDB0031217 [1,0,1,0,0,0|1,0,0]=3 71 B5R0.1 CCOC(N)=O HMDB0031219 [1,0,1,0,0,0|2,0,0]=4 72 B5R0.1 CCOC(O)=O HMDB0031232 [1,0,1,0,0,0|2,0,0]=4 73 B5R0.1 CCSC(C)=O HMDB0031190 [1,0,1,0,0,0|1,0,0]=3 74 B5R0.1 CNCC(O)=O HMDB0000271 [1,0,1,0,0,0|2,0,0]=4 75 B5R0.1 COCC(O)=O HMDB0041929 [1,0,1,0,0,0|2,0,0]=4 76 B5R0.1 NCCC(O)=O HMDB0000056 [1,0,1,0,0,0|2,0,0]=4 77 B5R0.1 OC(=O)CCI HMDB0031252 [1,0,1,0,0,0|2,0,0]=4 78 B5R0.1 OCCC(O)=O HMDB0000700 [1,0,1,0,0,0|2,0,0]=4 79 B5R0.2 C=CCCC=O HMDB0032458 [1,0,1,0,0,0|0,0,2]=4 80 B5R0.2 CC/C=C\C=O HMDB0031601 [1,0,1,0,0,0|0,0,2]=4 81 B5R0.2 CC/C=C\CO HMDB0031604 [1,0,1,0,0,0|1,0,1]=4 82 B5R0.2 CCCCC=O HMDB0031206 [1,0,1,0,0,0|0,0,0]=2 83 B5R0.2 CCCCCC HMDB0029600 [1,0,1,0,0,0|0,0,1]=3 84 B5R0.2 CCCCCO HMDB0013036 [1,0,1,0,0,0|0,0,1]=3 85 B5R0.2 CCCCCS HMDB0032457 [1,0,1,0,0,0|0,1,0]=3 86 B5R0.2 CCCSSC HMDB0031872 [1,0,1,0,0,0|2,0,0]=4 87 B5R0.2 CCOCCO HMDB0031213 [1,0,1,0,0,0|1,0,1]=4 88 B5R0.2 CCSSCC HMDB0029572 [1,0,1,0,0,0|2,0,0]=4 89 B5R0.2 CSCCC=O HMDB0031857 [1,0,1,0,0,0|1,0,0]=3 90 B5R0.2 CSCCCO HMDB0031716 [1,0,1,0,0,0|1,0,1]=4 91 B5R0.2 CSCCSC HMDB0031708 [1,0,1,0,0,0|2,0,0]=4 92 B5R0.2 NCCCC=O HMDB0001080 [1,0,1,0,0,0|1,0,0]=3 93 B5R0.2 NCCCCN HMDB0001414 [1,0,1,0,0,0|2,0,0]=4 94 B5R0.3 CCC(=O)C=C HMDB0031607 [1,0,1,0,0,0|0,0,2]=4 95 B5R0.3 CCC(=O)CO HMDB0031507 [1,0,1,0,0,0|1,0,0]=3 96 B5R0.3 CCC(=O)OC HMDB0030062 [1,0,1,0,0,0|1,0,0]=3 97 B5R0.3 CCC(=O)SC HMDB0031192 [1,0,1,0,0,0|1,0,0]=3 98 B5R0.3 CNC(=O)NC HMDB0029198 [1,0,1,0,0,0|2,0,0]=4 99 B5R0.3 COC(=O)OC HMDB0029580 [1,0,1,0,0,0|2,0,0]=4 100 B5R0.3 OCC(=O)CO HMDB0001882 [1,0,1,0,0,0|2,0,0]=4 101 B7R0.2 CCC(=O)CC(C)C HMDB0005841 [0,1,1,0,0,0|0,0,0]=2 102 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [0,1,1,0,0,0|1,0,0]=3 103 B7R0.2 COC(=O)CC(C)=O HMDB0000310 [0,1,1,0,0,0|1,0,1]=4 104 B7R0.2 COC(=O)CC(C)C HMDB0030027 [0,1,1,0,0,0|1,0,0]=3 105 B7R0.2 COC(=O)CC(C)O HMDB0041603 [0,1,1,0,0,0|1,0,0]=3 106 B7R0.2 COC(=O)CC(C)S HMDB0032409 [0,1,1,0,0,0|1,0,0]=3 107 B7R0.3 CCC(=O)OCC=C HMDB0029487 [0,1,1,0,0,0|0,0,2]=4 108 B7R0.3 CCCCC(=O)CC HMDB0031482 [0,1,1,0,0,0|0,0,0]=2 109 B7R0.3 CCCCC(=O)OC HMDB0031207 [0,1,1,0,0,0|1,0,0]=3 110 B7R0.3 CCCCC(C)CC HMDB0031583 [0,1,1,0,0,0|1,0,1]=4 111 B7R0.3 CCCOC(=O)CC HMDB0030059 [0,1,1,0,0,0|0,0,0]=2 112 B7R0.3 COC(=O)CCC=C HMDB0040328 [0,1,1,0,0,0|1,0,1]=4 113 B7R0.3 COC(=O)CCSC HMDB0034377 [0,1,1,0,0,0|1,0,0]=3 114 B7R0.5 CCCC(=O)C(C)=O HMDB0031491 [0,1,1,0,0,0|0,0,1]=3 115 B7R0.5 CCCC(=O)C(O)=O HMDB0001865 [0,1,1,0,0,0|1,0,1]=4 116 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [0,1,1,0,0,0|1,0,0]=3 117 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [0,1,1,0,0,0|1,0,0]=3 118 B7R0.7 CCCC(=O)/C=C/C HMDB0031488 [0,1,1,0,0,0|0,0,1]=3 119 B7R0.7 CCCC(=O)CCC HMDB0004814 [0,1,1,0,0,0|0,0,0]=2 120 B7R0.7 CCCC(=O)OCC HMDB0033889 [0,1,1,0,0,0|0,0,0]=2 121 B7R0.7 CCOC(=O)/C=C\C HMDB0039581 [0,1,1,0,0,0|0,0,2]=4 122 B7R0.7 CCOC(=O)CSC HMDB0040263 [0,1,1,0,0,0|1,0,0]=3 123 B7R0.10 CCC(=O)C(=O)CC HMDB0031492 [0,1,1,0,0,0|0,0,1]=3 124 B7R0.10 CCC(C)C(=O)OC HMDB0029762 [0,1,1,0,0,0|1,0,0]=3 125 B7R0.10 OC[C@H](O)C(=O)CO HMDB0006293 [0,1,1,0,0,0|2,0,0]=4 126 B7R0.11 CCCC(C)(C)CC HMDB0031418 [0,1,1,0,0,0|1,0,1]=4 127 B7R0.12 CSC/C(=C/C)C=O HMDB0031370 [0,1,1,0,0,0|1,0,1]=4 128 B7R0.4 CC(=O)NCCC=O HMDB0012880 [0,1,1,0,0,0|1,0,1]=4 129 B7R0.4 CC(O)CCCCO HMDB0031490 [0,1,1,0,0,0|0,0,2]=4 130 B7R0.4 CCC/C=C/C(C)=O HMDB0031486 [0,1,1,0,0,0|0,0,1]=3 131 B7R0.4 CCC/C=C/C(O)=O HMDB0010719 [0,1,1,0,0,0|1,0,1]=4 132 B7R0.4 CCCCCC(C)=O HMDB0003671 [0,1,1,0,0,0|0,0,0]=2 133 B7R0.4 CCCCCC(C)O HMDB0033908 [0,1,1,0,0,0|0,0,2]=4 134 B7R0.4 CCCCCC(C)S HMDB0032303 [0,1,1,0,0,0|0,1,1]=4 135 B7R0.4 CCCCCC(O)=O HMDB0000535 [0,1,1,0,0,0|1,0,0]=3 136 B7R0.4 CCCCNC(C)=O HMDB0031651 [0,1,1,0,0,0|0,0,0]=2 137 B7R0.4 CCCCOC(C)=O HMDB0031325 [0,1,1,0,0,0|0,0,0]=2 138 B7R0.4 CCCNCC(C)C HMDB0031244 [0,1,1,0,0,0|1,0,1]=4 139 B7R0.4 NCCCCC(N)=O HMDB0012176 [0,1,1,0,0,0|1,0,0]=3 140 B7R0.4 NCCCCC(O)=O HMDB0003355 [0,1,1,0,0,0|1,0,0]=3 141 B7R0.4 OC(=O)CCCC=O HMDB0012233 [0,1,1,0,0,0|1,0,1]=4 142 B7R0.6 CC(=C)CCC(C)=O HMDB0031551 [0,1,1,0,0,0|0,0,1]=3 143 B7R0.6 CC(=O)CCC(O)=O HMDB0000720 [0,1,1,0,0,0|1,0,1]=4 144 B7R0.6 CC(C)/C=C\C(C)=O HMDB0031550 [0,1,1,0,0,0|0,0,2]=4 145 B7R0.6 CC(C)CCC(C)=O HMDB0031549 [0,1,1,0,0,0|0,0,0]=2 146 B7R0.6 CC(C)CCC(O)=O HMDB0000689 [0,1,1,0,0,0|1,0,0]=3 147 B7R0.6 CC(C)COC(C)=O HMDB0031246 [0,1,1,0,0,0|1,0,0]=3 148 B7R0.1 CC/C=C\CCC=O HMDB0031483 [0,1,1,0,0,0|0,0,1]=3 149 B7R0.1 CCCCCCC=C HMDB0032449 [0,1,1,0,0,0|1,0,0]=3 150 B7R0.1 CCCCCCC=O HMDB0031475 [0,1,1,0,0,0|0,0,0]=2 151 B7R0.1 CCCCCCCC HMDB0001485 [0,1,1,0,0,0|1,0,1]=4 152 B7R0.1 CCCCCCCO HMDB0031479 [0,1,1,0,0,0|0,0,2]=4 153 B7R0.1 CCCCCCCS HMDB0032304 [0,1,1,0,0,0|0,1,1]=4 154 B7R0.1 CCCCCCOC HMDB0032407 [0,1,1,0,0,0|0,0,2]=4 155 B7R0.1 CCCCCSSC HMDB0031161 [0,1,1,0,0,0|1,1,0]=4 156 B7R0.1 CCCCOCCO HMDB0031327 [0,1,1,0,0,0|0,0,2]=4 157 B7R0.1 SCCCCCCS HMDB0031709 [0,1,1,0,0,0|0,1,1]=4 158 B7R1.1 O=NN1CCCC1 HMDB0031642 [0,1,0,0,1,0|1,0,0]=3 159 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,1,0,0,1,0|0,0,2]=4 160 B7R1.2 CC1COC(=O)C1 HMDB0002167 [0,1,0,0,1,0|1,0,0]=3 161 B7R1.2 O=C1CCC(=O)O1 HMDB0032523 [0,1,0,0,1,0|1,0,1]=4 162 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,1,0,0,1,0|0,0,2]=4 163 B7R1.4 NC1CCOC1=O HMDB0029387 [0,1,0,0,1,0|1,0,0]=3 164 B7R1.4 NC1CCSC1=O HMDB0002287 [0,1,0,0,1,0|1,0,0]=3 165 B9R1.6 CC(=O)C1=NCCCC1 HMDB0030345 [0,2,0,0,0,0|1,0,0]=3 166 B9R1.6 OC(=O)C1=NCCCC1 HMDB0001084 [0,2,0,0,0,0|1,0,0]=3 167 B9R1.6 OC(=O)C1CCCCC1 HMDB0031342 [0,2,0,0,0,0|0,0,1]=3 168 B9R1.6 OC(=O)C1CCCCN1 HMDB0000070 [0,2,0,0,0,0|1,0,1]=4 169 B9R1.6 OC(=O)[C@@H]1CCCCN1 HMDB0000716 [0,2,0,0,0,0|1,0,1]=4 170 B9R1.6 OC(=O)[C@H]1CCCCN1 HMDB0005960 [0,2,0,0,0,0|1,0,1]=4 171 B9R1.8 O=COC1CCCCC1 HMDB0031351 [0,2,0,0,0,0|0,0,1]=3 172 B9R1.3 CC1=C(C)C(=O)CCC1 HMDB0031414 [0,2,0,0,0,0|0,0,2]=4 173 B9R1.66 C[C@]1(O)CCOC(=O)C1 HMDB0006024 [0,2,0,0,0,0|1,0,0]=3 174 B7R1.18 OC(=O)C1CCN1 HMDB0029615 [0,0,1,1,0,0|2,0,0]=4 175 B5R1.1 C1CC=NC1 HMDB0012497 [1,0,0,0,1,0|1,0,0]=3 176 B5R1.1 C1CCNC1 HMDB0031641 [1,0,0,0,1,0|1,0,0]=3 177 B5R1.1 C1CCOC1 HMDB0000246 [1,0,0,0,1,0|1,0,0]=3