0 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,0,0,0,0,0|2,0,0]=2 1 B7R1.2 CC1COC(=O)C1 HMDB0002167 [0,0,0,0,0,0|3,0,1]=4 2 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,0,0,0,0,0|1,0,3]=4 3 B7R1.2 O=C1CCC(=O)O1 HMDB0032523 [0,0,0,0,0,0|0,0,0]=0 4 B6R1.2 CC1=CC=CO1 HMDB0013749 [1,0,0,0,0,0|1,0,2]=4 5 B6R1.2 CC1CCC=C1 HMDB0031544 [1,0,0,0,0,0|2,0,1]=4 6 B6R1.2 O=C1CCCC1 HMDB0031407 [1,0,0,0,0,0|1,0,1]=3 7 B6R1.2 O=C1CCCN1 HMDB0002039 [1,0,0,0,0,0|1,0,1]=3 8 B6R1.2 O=C1CCCO1 HMDB0000549 [1,0,0,0,0,0|0,0,1]=2 9 B6R1.2 O=C1CCCS1 HMDB0031253 [1,0,0,0,0,0|0,1,1]=3 10 B6R1.2 O=C1CCOC1 HMDB0002523 [1,0,0,0,0,0|2,0,0]=3 11 B6R1.2 O=C1CCSC1 HMDB0031242 [1,0,0,0,0,0|2,0,0]=3 12 B6R1.2 O=C1CN=CN1 HMDB0004363 [1,0,0,0,0,0|2,0,0]=3 13 B6R1.2 O=C1OCC=C1 HMDB0032330 [1,0,0,0,0,0|2,0,0]=3 14 B8R1.1 CCC1CCC(=O)O1 HMDB0003843 [0,1,0,0,0,0|1,0,1]=3 15 B8R1.18 CC1OC(C)=CC1=O HMDB0032233 [0,1,0,0,0,0|3,0,0]=4 16 B8R1.18 CN1CC(=O)NC1=N HMDB0000562 [0,1,0,0,0,0|3,0,0]=4 17 B8R1.18 CN1CC(=O)NC1=O HMDB0003646 [0,1,0,0,0,0|2,0,0]=3 18 B8R1.50 CC1=C(O)C(=O)CO1 HMDB0031859 [0,1,0,0,0,0|3,0,0]=4 19 B8R1.50 CC1CCC(=O)C1=O HMDB0031543 [0,1,0,0,0,0|2,0,1]=4 20 B6R0.1 CCCC(=O)CC HMDB0000753 [0,0,1,0,0,0|2,0,1]=4 21 B6R0.1 CCOC(=O)CC HMDB0030058 [0,0,1,0,0,0|1,0,1]=3 22 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [0,0,1,0,0,0|2,0,0]=3 23 B6R0.2 CC(=C)OC(C)=O HMDB0032351 [0,0,1,0,0,0|1,0,0]=2 24 B6R0.2 CC(=O)CC(C)=O HMDB0031648 [0,0,1,0,0,0|1,0,0]=2 25 B6R0.2 CC(=O)CC(O)=O HMDB0000060 [0,0,1,0,0,0|2,0,0]=3 26 B6R0.2 CC(=O)OC(C)=O HMDB0031646 [0,0,1,0,0,0|0,0,0]=1 27 B6R0.2 CC(C)=CC(C)=O HMDB0031563 [0,0,1,0,0,0|2,0,0]=3 28 B6R0.2 CC(C)=CC(O)=O HMDB0000509 [0,0,1,0,0,0|3,0,0]=4 29 B6R0.2 CC(C)CC(C)=O HMDB0002939 [0,0,1,0,0,0|2,0,1]=4 30 B6R0.2 CC(C)OC(C)=O HMDB0031241 [0,0,1,0,0,0|1,0,1]=3 31 B6R0.2 CC(S)CC(C)=O HMDB0032376 [0,0,1,0,0,0|1,1,1]=4 32 B6R0.2 OC(=O)CC(O)=O HMDB0000691 [0,0,1,0,0,0|3,0,0]=4 33 B6R0.4 CC(C)CCC=O HMDB0001318 [0,0,1,0,0,0|2,0,1]=4 34 B6R0.4 CCCCC(C)=O HMDB0005842 [0,0,1,0,0,0|2,0,1]=4 35 B6R0.4 CCCCC(O)=O HMDB0000892 [0,0,1,0,0,0|1,0,1]=3 36 B6R0.4 CCNCC(O)=O HMDB0041945 [0,0,1,0,0,0|2,0,1]=4 37 B6R0.4 CCOCC(O)=O HMDB0031212 [0,0,1,0,0,0|2,0,1]=4 38 B6R0.4 CSCCC(C)=O HMDB0031316 [0,0,1,0,0,0|3,0,0]=4 39 B6R0.4 CSCCC(O)=O HMDB0001527 [0,0,1,0,0,0|2,0,0]=3 40 B6R0.4 NCCCC(O)=O HMDB0000112 [0,0,1,0,0,0|1,0,1]=3 41 B6R0.4 OC(=O)CCC=C HMDB0031602 [0,0,1,0,0,0|1,0,0]=2 42 B6R0.4 OC(=O)CCC=O HMDB0001259 [0,0,1,0,0,0|0,0,0]=1 43 B6R0.4 OCCCC(O)=O HMDB0000710 [0,0,1,0,0,0|0,0,2]=3 44 B8R1.3 CC1CCC(=O)CC1 HMDB0031540 [0,0,0,0,0,1|2,0,1]=4 45 B8R1.3 O=C1C=CC(=O)C=C1 HMDB0003364 [0,0,0,0,0,1|1,0,2]=4 46 B8R1.4 CC1=CC(=O)CCC1 HMDB0031541 [0,0,0,0,0,1|2,0,0]=3 47 B8R1.4 CC1CCCC(=O)O1 HMDB0000453 [0,0,0,0,0,1|1,0,1]=3 48 B8R1.4 O=C1CCNC(=O)N1 HMDB0000076 [0,0,0,0,0,1|1,0,0]=2 49 B8R1.4 O=C1NC=CC(=O)N1 HMDB0000300 [0,0,0,0,0,1|1,0,2]=4 50 B5R0.1 C/C=C/C(C)=O HMDB0001184 [1,0,1,0,0,0|1,0,0]=3 51 B5R0.1 C/C=C/C(O)=O HMDB0010720 [1,0,1,0,0,0|1,0,1]=4 52 B5R0.1 C/C=C\C(O)=O HMDB0034439 [1,0,1,0,0,0|1,0,1]=4 53 B5R0.1 CC(=O)CC=C HMDB0031606 [1,0,1,0,0,0|1,0,1]=4 54 B5R0.1 CC(=O)OC=C HMDB0031209 [1,0,1,0,0,0|0,0,1]=3 55 B5R0.1 CC(C)=CC=O HMDB0012157 [1,0,1,0,0,0|2,0,0]=4 56 B5R0.1 CCCC(O)=O HMDB0000039 [1,0,1,0,0,0|0,0,1]=3 57 B5R0.1 CCNC(C)=O HMDB0031215 [1,0,1,0,0,0|1,0,1]=4 58 B5R0.1 CCOC(C)=O HMDB0031217 [1,0,1,0,0,0|0,0,1]=3 59 B5R0.1 CCOC(N)=O HMDB0031219 [1,0,1,0,0,0|1,0,1]=4 60 B5R0.1 CCOC(O)=O HMDB0031232 [1,0,1,0,0,0|1,0,1]=4 61 B5R0.1 CCSC(C)=O HMDB0031190 [1,0,1,0,0,0|0,1,1]=4 62 B5R0.1 CNCC(O)=O HMDB0000271 [1,0,1,0,0,0|1,0,1]=4 63 B5R0.1 COCC(O)=O HMDB0041929 [1,0,1,0,0,0|1,0,1]=4 64 B5R0.1 NCCC(O)=O HMDB0000056 [1,0,1,0,0,0|1,0,0]=3 65 B5R0.1 NCCS(O)=O HMDB0000965 [1,0,1,0,0,0|2,0,0]=4 66 B5R0.1 OC(=O)CC=O HMDB0011111 [1,0,1,0,0,0|0,0,0]=2 67 B5R0.1 OC(=O)CCI HMDB0031252 [1,0,1,0,0,0|1,0,0]=3 68 B5R0.1 OCCC(O)=O HMDB0000700 [1,0,1,0,0,0|0,0,1]=3 69 B5R0.2 C=CCCC=O HMDB0032458 [1,0,1,0,0,0|1,0,0]=3 70 B5R0.2 CC/C=C\C=O HMDB0031601 [1,0,1,0,0,0|1,0,0]=3 71 B5R0.2 CCCCC=O HMDB0031206 [1,0,1,0,0,0|1,0,1]=4 72 B5R0.2 CSCCC=O HMDB0031857 [1,0,1,0,0,0|2,0,0]=4 73 B5R0.2 NCCCC=O HMDB0001080 [1,0,1,0,0,0|1,0,1]=4 74 B5R0.3 C/C=C(/C)C=O HMDB0031512 [1,0,1,0,0,0|1,0,1]=4 75 B5R0.3 CCC(=O)C=C HMDB0031607 [1,0,1,0,0,0|1,0,0]=3 76 B5R0.3 CCC(=O)CO HMDB0031507 [1,0,1,0,0,0|0,0,2]=4 77 B5R0.3 CCC(=O)OC HMDB0030062 [1,0,1,0,0,0|0,0,1]=3 78 B5R0.3 CCC(=O)SC HMDB0031192 [1,0,1,0,0,0|0,1,1]=4 79 B5R0.3 CCC(C)C=O HMDB0031526 [1,0,1,0,0,0|1,0,1]=4 80 B5R0.3 CC[C@H](C)C=O HMDB0031525 [1,0,1,0,0,0|1,0,1]=4 81 B5R0.3 COC(=O)OC HMDB0029580 [1,0,1,0,0,0|1,0,1]=4 82 B5R1.1 C1CC=NC1 HMDB0012497 [2,0,0,0,0,0|1,0,1]=4 83 B5R1.1 C1CCOC1 HMDB0000246 [2,0,0,0,0,0|0,0,2]=4 84 B5R1.1 O1C=CC=C1 HMDB0013785 [2,0,0,0,0,0|0,0,2]=4 85 B7R0.2 CCC(=O)OC(C)C HMDB0030056 [0,1,1,0,0,0|1,0,1]=4 86 B7R0.2 COC(=O)CC(C)=O HMDB0000310 [0,1,1,0,0,0|2,0,0]=4 87 B7R0.3 CCC(=O)/C=C/C=O HMDB0031759 [0,1,1,0,0,0|1,0,0]=3 88 B7R0.3 CCC(=O)OCC=C HMDB0029487 [0,1,1,0,0,0|1,0,0]=3 89 B7R0.3 CCCOC(=O)CC HMDB0030059 [0,1,1,0,0,0|1,0,1]=4 90 B7R0.5 CCOC(=O)C(C)C HMDB0031248 [0,1,1,0,0,0|1,0,1]=4 91 B7R0.5 CCOC(=O)C(C)S HMDB0031521 [0,1,1,0,0,0|1,0,1]=4 92 B7R0.7 CCCC(=O)/C=C/C HMDB0031488 [0,1,1,0,0,0|2,0,0]=4 93 B7R0.7 CCCC(=O)OCC HMDB0033889 [0,1,1,0,0,0|1,0,1]=4 94 B7R0.7 CCOC(=O)/C=C\C HMDB0039581 [0,1,1,0,0,0|2,0,0]=4 95 B7R0.7 CCOC(=O)CSC HMDB0040263 [0,1,1,0,0,0|1,0,1]=4 96 B7R0.9 CC(=O)OP(O)(O)=O HMDB0001494 [0,1,1,0,0,0|2,0,0]=4 97 B7R0.16 CC(=O)[C@H](N)C(O)=O HMDB0006454 [0,1,1,0,0,0|2,0,0]=4 98 B7R0.16 CC(C(C)=O)C(O)=O HMDB0003771 [0,1,1,0,0,0|2,0,0]=4 99 B7R0.16 CC(C(C)=O)C([O-])=O HMDB0029172 [0,1,1,0,0,0|2,0,0]=4 100 B7R0.4 CC(=O)NCCC=O HMDB0012880 [0,1,1,0,0,0|1,0,0]=3 101 B7R0.4 CCCCCC(O)=O HMDB0000535 [0,1,1,0,0,0|1,0,1]=4 102 B7R0.4 NCCCCC(O)=O HMDB0003355 [0,1,1,0,0,0|1,0,1]=4 103 B7R0.4 OC(=O)CCCC=O HMDB0012233 [0,1,1,0,0,0|0,0,0]=2 104 B7R0.6 CC(=C)CCC(C)=O HMDB0031551 [0,1,1,0,0,0|2,0,0]=4 105 B7R0.6 CC(=O)CCC(O)=O HMDB0000720 [0,1,1,0,0,0|0,0,0]=2 106 B7R0.6 CC(=O)NCC(O)=O HMDB0000532 [0,1,1,0,0,0|1,0,0]=3 107 B7R0.6 CC(C)CCC(O)=O HMDB0000689 [0,1,1,0,0,0|1,0,1]=4 108 B7R0.6 NC(=N)NCC(O)=O HMDB0000128 [0,1,1,0,0,0|2,0,0]=4 109 B7R0.6 OC(=O)/C=C/C(O)=O HMDB0000134 [0,1,1,0,0,0|0,0,2]=4 110 B7R0.6 OC(=O)/C=C\C(O)=O HMDB0000176 [0,1,1,0,0,0|0,0,2]=4 111 B7R0.6 OC(=O)CCC(O)=O HMDB0000254 [0,1,1,0,0,0|0,0,0]=2 112 B7R1.4 CC1=CCCC1=O HMDB0031545 [1,1,0,0,0,0|1,0,0]=3 113 B7R1.4 NC1CCOC1=O HMDB0029387 [1,1,0,0,0,0|0,0,1]=3 114 B7R1.4 NC1CCSC1=O HMDB0002287 [1,1,0,0,0,0|0,1,1]=4 115 B9R1.69 CC1NC(=O)CNC1=O HMDB0031547 [0,1,0,0,0,1|2,0,0]=4 116 B9R1.3 CC1=C(C)C(=O)CCC1 HMDB0031414 [0,1,0,0,0,1|2,0,0]=4 117 B9R1.7 CCOC1CCC(=O)O1 HMDB0031214 [0,2,0,0,0,0|0,0,2]=4 118 B9R1.35 OC(=O)C1CCC(=O)N1 HMDB0000805 [0,2,0,0,0,0|1,0,1]=4 119 B9R1.35 OC(=O)[C@@H]1CCC(=O)N1 HMDB0000267 [0,2,0,0,0,0|1,0,1]=4 120 B9R1.125 CC1(CCC(=O)O1)C=C HMDB0032333 [0,2,0,0,0,0|1,0,1]=4 121 B9R1.132 CCC1=C(O)C(=O)CC1 HMDB0031223 [0,2,0,0,0,0|2,0,0]=4 122 B7R1.18 OC(=O)C1CCN1 HMDB0029615 [0,0,1,1,0,0|1,0,1]=4 123 B5R0.5 CC(=C)C(C)=O HMDB0031530 [0,0,1,0,1,0|1,0,0]=3 124 B5R0.5 CC(=O)C(C)=O HMDB0003407 [0,0,1,0,1,0|0,0,0]=2 125 B5R0.5 CC(=O)C(O)=O HMDB0000243 [0,0,1,0,1,0|1,0,0]=3 126 B5R0.5 OC(=O)C(O)=O HMDB0002329 [0,0,1,0,1,0|2,0,0]=4