0 B6R1.2 CC1=NCCS1 HMDB0029555 [0,0,0,0,0,0|4,0,0]=4 1 B6R1.2 CC1CCC=C1 HMDB0031544 [0,0,0,0,0,0|2,0,2]=4 2 B6R1.2 CC1CCCC1 HMDB0031542 [0,0,0,0,0,0|2,0,1]=3 3 B6R1.2 O=C1CCCC1 HMDB0031407 [0,0,0,0,0,0|1,0,0]=1 4 B6R1.2 O=C1CCCN1 HMDB0002039 [0,0,0,0,0,0|2,0,0]=2 5 B6R1.2 O=C1CCCO1 HMDB0000549 [0,0,0,0,0,0|2,0,0]=2 6 B6R1.2 O=C1CCCS1 HMDB0031253 [0,0,0,0,0,0|2,0,0]=2 7 B6R1.2 O=C1CCOC1 HMDB0002523 [0,0,0,0,0,0|0,1,0]=1 8 B6R1.2 O=C1CCSC1 HMDB0031242 [0,0,0,0,0,0|0,0,0]=0 9 B6R1.2 O=C1CN=CN1 HMDB0004363 [0,0,0,0,0,0|2,0,1]=3 10 B6R1.2 O=C1OCC=C1 HMDB0032330 [0,0,0,0,0,0|2,0,1]=3 11 B5R1.1 C1CC=NC1 HMDB0012497 [1,0,0,0,0,0|2,0,0]=3 12 B5R1.1 C1CCNC1 HMDB0031641 [1,0,0,0,0,0|1,0,1]=3 13 B5R1.1 C1CCOC1 HMDB0000246 [1,0,0,0,0,0|0,1,1]=3 14 B5R1.1 S1C=CC=C1 HMDB0029718 [1,0,0,0,0,0|0,0,3]=4 15 B5R1.1 S1C=CN=C1 HMDB0029713 [1,0,0,0,0,0|1,0,2]=4 16 B7R1.1 O=NN1CCCC1 HMDB0031642 [0,1,0,0,0,0|2,0,0]=3 17 B7R1.2 CC1=CC(=O)CC1 HMDB0031546 [0,1,0,0,0,0|1,0,1]=3 18 B7R1.2 CC1COC(=O)C1 HMDB0002167 [0,1,0,0,0,0|2,0,0]=3 19 B7R1.2 CC1OC(=O)C=C1 HMDB0029609 [0,1,0,0,0,0|2,0,1]=4 20 B7R1.2 O=C1CCC(=O)O1 HMDB0032523 [0,1,0,0,0,0|2,0,0]=3 21 B7R1.4 CC1=CCCC1=O HMDB0031545 [0,1,0,0,0,0|1,0,1]=3 22 B7R1.4 NC1CCOC1=O HMDB0029387 [0,1,0,0,0,0|2,0,0]=3 23 B7R1.4 NC1CCSC1=O HMDB0002287 [0,1,0,0,0,0|2,0,0]=3 24 B5R0.1 C/C=C/C(C)=O HMDB0001184 [0,0,1,0,0,0|1,0,1]=3 25 B5R0.1 C/C=C/C(O)=O HMDB0010720 [0,0,1,0,0,0|2,0,1]=4 26 B5R0.1 C/C=C\C(O)=O HMDB0034439 [0,0,1,0,0,0|2,0,1]=4 27 B5R0.1 CC(=C)CCO HMDB0030126 [0,0,1,0,0,0|1,1,0]=3 28 B5R0.1 CC(=O)CC=C HMDB0031606 [0,0,1,0,0,0|1,0,1]=3 29 B5R0.1 CC(=O)OC=C HMDB0031209 [0,0,1,0,0,0|2,0,1]=4 30 B5R0.1 CC(C)=CCO HMDB0030124 [0,0,1,0,0,0|1,1,1]=4 31 B5R0.1 CC(C)=CCS HMDB0031529 [0,0,1,0,0,0|1,0,1]=3 32 B5R0.1 CC(C)CCN HMDB0031659 [0,0,1,0,0,0|2,0,1]=4 33 B5R0.1 CC(C)CCO HMDB0006007 [0,0,1,0,0,0|1,1,1]=4 34 B5R0.1 CC(O)CCO HMDB0031320 [0,0,1,0,0,0|0,1,2]=4 35 B5R0.1 CCCC(O)=O HMDB0000039 [0,0,1,0,0,0|2,0,0]=3 36 B5R0.1 CCNC(C)=O HMDB0031215 [0,0,1,0,0,0|2,0,0]=3 37 B5R0.1 CCOC(C)=O HMDB0031217 [0,0,1,0,0,0|2,0,0]=3 38 B5R0.1 CCOC(N)=O HMDB0031219 [0,0,1,0,0,0|3,0,0]=4 39 B5R0.1 CCOC(O)=O HMDB0031232 [0,0,1,0,0,0|3,0,0]=4 40 B5R0.1 CCSC(C)=O HMDB0031190 [0,0,1,0,0,0|2,0,0]=3 41 B5R0.1 CN(C)CCO HMDB0032231 [0,0,1,0,0,0|2,1,0]=4 42 B5R0.1 CNCC(O)=O HMDB0000271 [0,0,1,0,0,0|2,0,0]=3 43 B5R0.1 COCC(O)=O HMDB0041929 [0,0,1,0,0,0|1,1,0]=3 44 B5R0.1 NCCC(O)=O HMDB0000056 [0,0,1,0,0,0|2,0,0]=3 45 B5R0.1 NCCS(O)=O HMDB0000965 [0,0,1,0,0,0|3,0,0]=4 46 B5R0.1 OC(=O)CC=O HMDB0011111 [0,0,1,0,0,0|1,1,1]=4 47 B5R0.1 OC(=O)CCI HMDB0031252 [0,0,1,0,0,0|2,0,0]=3 48 B5R0.1 OCCC(O)=O HMDB0000700 [0,0,1,0,0,0|1,1,0]=3 49 B5R0.2 C=CCCC=O HMDB0032458 [0,0,1,0,0,0|1,0,1]=3 50 B5R0.2 C=CCSC#N HMDB0029755 [0,0,1,0,0,0|2,0,1]=4 51 B5R0.2 CC/C=C\C=O HMDB0031601 [0,0,1,0,0,0|1,0,1]=3 52 B5R0.2 CCCCC=O HMDB0031206 [0,0,1,0,0,0|1,0,0]=2 53 B5R0.2 CCCCCC HMDB0029600 [0,0,1,0,0,0|2,0,1]=4 54 B5R0.2 CCCCCO HMDB0013036 [0,0,1,0,0,0|1,0,2]=4 55 B5R0.2 CCCCCS HMDB0032457 [0,0,1,0,0,0|1,1,1]=4 56 B5R0.2 CCCSSC HMDB0031872 [0,0,1,0,0,0|2,0,1]=4 57 B5R0.2 CCOCCO HMDB0031213 [0,0,1,0,0,0|0,1,2]=4 58 B5R0.2 CCSSCC HMDB0029572 [0,0,1,0,0,0|2,0,1]=4 59 B5R0.2 CSCCC=O HMDB0031857 [0,0,1,0,0,0|0,0,0]=1 60 B5R0.2 CSCCCO HMDB0031716 [0,0,1,0,0,0|0,0,2]=3 61 B5R0.2 CSCCSC HMDB0031708 [0,0,1,0,0,0|2,0,0]=3 62 B5R0.2 CSCSSC HMDB0031875 [0,0,1,0,0,0|3,0,0]=4 63 B5R0.2 C[Se]S/C=C/C HMDB0030880 [0,0,1,0,0,0|2,0,1]=4 64 B5R0.2 C[Se]SCC=C HMDB0030877 [0,0,1,0,0,0|2,0,0]=3 65 B5R0.2 NCCCC=O HMDB0001080 [0,0,1,0,0,0|2,0,0]=3 66 B5R0.3 CCC(=O)C=C HMDB0031607 [0,0,1,0,0,0|1,0,1]=3 67 B5R0.3 CCC(=O)CO HMDB0031507 [0,0,1,0,0,0|0,1,0]=2 68 B5R0.3 CCC(=O)OC HMDB0030062 [0,0,1,0,0,0|2,0,0]=3 69 B5R0.3 CCC(=O)SC HMDB0031192 [0,0,1,0,0,0|2,0,0]=3 70 B5R0.3 CCC(C)CN HMDB0032392 [0,0,1,0,0,0|2,0,1]=4 71 B5R0.3 CCC(C)CO HMDB0031527 [0,0,1,0,0,0|1,1,1]=4 72 B5R0.3 CNC(=O)NC HMDB0029198 [0,0,1,0,0,0|3,0,0]=4 73 B5R0.3 COC(=O)OC HMDB0029580 [0,0,1,0,0,0|3,0,0]=4 74 B5R0.3 OCC(=O)CO HMDB0001882 [0,0,1,0,0,0|1,1,0]=3 75 B7R1.3 CC1=CC=CCC1 HMDB0031532 [0,0,0,0,0,1|2,0,1]=4 76 B7R1.3 CC1=CCCC=C1 HMDB0032395 [0,0,0,0,0,1|2,0,1]=4 77 B7R1.3 CC1CCCCN1 HMDB0032416 [0,0,0,0,0,1|2,0,1]=4 78 B7R1.3 NC1CCCCC1 HMDB0031404 [0,0,0,0,0,1|2,0,1]=4 79 B7R1.3 O=C1CCCCC1 HMDB0003315 [0,0,0,0,0,1|1,0,0]=2 80 B7R1.3 O=C1CCCCN1 HMDB0011749 [0,0,0,0,0,1|1,0,0]=2 81 B4R0.1 CC(=O)C=O HMDB0001167 [1,0,1,0,0,0|0,1,1]=4 82 B4R0.1 CC(=O)CN HMDB0002134 [1,0,1,0,0,0|1,0,0]=3 83 B4R0.1 CC(=O)CO HMDB0006961 [1,0,1,0,0,0|0,1,0]=3 84 B4R0.1 CC(=O)CS HMDB0030025 [1,0,1,0,0,0|0,0,0]=2 85 B4R0.1 CC(=O)OO HMDB0031608 [1,0,1,0,0,0|1,1,0]=4 86 B4R0.1 CC(C)CS HMDB0031245 [1,0,1,0,0,0|1,0,1]=4 87 B4R0.1 CC(S)CS HMDB0031631 [1,0,1,0,0,0|0,1,1]=4 88 B4R0.1 CCC(C)=O HMDB0000474 [1,0,1,0,0,0|0,0,0]=2 89 B4R0.1 CCC(C)N HMDB0032179 [1,0,1,0,0,0|1,0,1]=4 90 B4R0.1 CCC(C)O HMDB0011469 [1,0,1,0,0,0|0,0,2]=4 91 B4R0.1 COC(C)=O HMDB0031523 [1,0,1,0,0,0|0,1,0]=3 92 B4R0.1 CSC(C)=O HMDB0031189 [1,0,1,0,0,0|0,0,0]=2 93 B4R0.1 NCC(O)=O HMDB0000123 [1,0,1,0,0,0|1,1,0]=4 94 B4R0.1 OC(=O)CCl HMDB0031331 [1,0,1,0,0,0|1,1,0]=4 95 B4R0.1 OCC(O)=O HMDB0000115 [1,0,1,0,0,0|1,1,0]=4 96 B4R0.2 C/C=C/SO HMDB0031636 [1,0,1,0,0,0|1,0,1]=4 97 B4R0.2 CCCC=O HMDB0003543 [1,0,1,0,0,0|0,0,0]=2 98 B4R0.2 CCCCC HMDB0029603 [1,0,1,0,0,0|1,0,1]=4 99 B4R0.2 CCCCN HMDB0031321 [1,0,1,0,0,0|1,0,1]=4 100 B4R0.2 CCCCO HMDB0004327 [1,0,1,0,0,0|0,0,2]=4 101 B4R0.2 CCCCS HMDB0031322 [1,0,1,0,0,0|0,0,1]=3 102 B4R0.2 CCCSO HMDB0030299 [1,0,1,0,0,0|1,0,1]=4 103 B4R0.2 CCNCC HMDB0041878 [1,0,1,0,0,0|1,0,1]=4 104 B4R0.2 CCOC=O HMDB0031229 [1,0,1,0,0,0|0,1,0]=3 105 B4R0.2 CCON=O HMDB0031239 [1,0,1,0,0,0|1,1,0]=4 106 B4R0.2 CCSCC HMDB0031666 [1,0,1,0,0,0|0,0,1]=3 107 B4R0.2 CSCC=C HMDB0031653 [1,0,1,0,0,0|0,0,1]=3 108 B4R0.2 CSCC=O HMDB0031718 [1,0,1,0,0,0|0,0,0]=2 109 B4R0.2 CSCCO HMDB0032425 [1,0,1,0,0,0|0,0,1]=3 110 B4R0.2 CSCSC HMDB0031317 [1,0,1,0,0,0|1,0,0]=3 111 B4R0.2 CSSSC HMDB0013780 [1,0,1,0,0,0|2,0,0]=4 112 B4R0.2 CS[Se]SC HMDB0030876 [1,0,1,0,0,0|2,0,0]=4 113 B4R0.2 C[Se]CC=C HMDB0030878 [1,0,1,0,0,0|0,1,1]=4 114 B4R0.2 NCCC=O HMDB0001106 [1,0,1,0,0,0|1,0,0]=3 115 B4R0.2 O=CCC#C HMDB0006853 [1,0,1,0,0,0|0,0,2]=4 116 B4R0.2 O=CCC=O HMDB0006112 [1,0,1,0,0,0|0,1,1]=4 117 B4R0.2 OCCC=C HMDB0031324 [1,0,1,0,0,0|0,1,1]=4 118 B4R0.2 OCCC=O HMDB0003453 [1,0,1,0,0,0|0,1,0]=3 119 B4R0.2 SCCCS HMDB0031632 [1,0,1,0,0,0|0,1,1]=4 120 B6R0.1 CC/C=C(/C)C=O HMDB0033714 [0,1,1,0,0,0|1,0,1]=4 121 B6R0.1 CCCC(=O)CC HMDB0000753 [0,1,1,0,0,0|1,0,0]=3 122 B6R0.1 CCCC(=O)OC HMDB0033890 [0,1,1,0,0,0|1,0,0]=3 123 B6R0.1 CCCC(=O)SC HMDB0031191 [0,1,1,0,0,0|1,0,0]=3 124 B6R0.1 CCCC(C)C=O HMDB0031578 [0,1,1,0,0,0|1,0,1]=4 125 B6R0.1 CCOC(=O)CC HMDB0030058 [0,1,1,0,0,0|2,0,0]=4 126 B6R0.1 COC(=O)CSC HMDB0035646 [0,1,1,0,0,0|0,0,0]=2 127 B6R0.1 CSC/C(C)=C/C HMDB0032411 [0,1,1,0,0,0|1,0,0]=3 128 B6R0.2 CC(=C)CC(C)=O HMDB0031564 [0,1,1,0,0,0|1,0,0]=3 129 B6R0.2 CC(=C)OC(C)=O HMDB0032351 [0,1,1,0,0,0|2,0,0]=4 130 B6R0.2 CC(=O)CC(C)=O HMDB0031648 [0,1,1,0,0,0|1,0,0]=3 131 B6R0.2 CC(=O)CC(O)=O HMDB0000060 [0,1,1,0,0,0|0,1,1]=4 132 B6R0.2 CC(=O)OC(C)=O HMDB0031646 [0,1,1,0,0,0|2,0,0]=4 133 B6R0.2 CC(C)=CC(C)=O HMDB0031563 [0,1,1,0,0,0|1,0,1]=4 134 B6R0.2 CC(C)CC(C)=O HMDB0002939 [0,1,1,0,0,0|1,0,0]=3 135 B6R0.2 CC(C)CC(O)=O HMDB0000718 [0,1,1,0,0,0|2,0,0]=4 136 B6R0.2 CC(C)OC(C)=O HMDB0031241 [0,1,1,0,0,0|2,0,0]=4 137 B6R0.2 CC(N)CC(O)=O HMDB0031654 [0,1,1,0,0,0|2,0,0]=4 138 B6R0.2 CC(O)CC(O)=O HMDB0000357 [0,1,1,0,0,0|1,1,0]=4 139 B6R0.2 CC(S)CC(C)=O HMDB0032376 [0,1,1,0,0,0|0,0,0]=2 140 B6R0.2 CN(C)CC(O)=O HMDB0000092 [0,1,1,0,0,0|2,0,0]=4 141 B6R0.2 C[C@@H](O)CC(O)=O HMDB0000011 [0,1,1,0,0,0|1,1,0]=4 142 B6R0.2 C[C@H](O)CC(O)=O HMDB0000442 [0,1,1,0,0,0|1,1,0]=4 143 B6R0.3 CC(CN)C(O)=O HMDB0003911 [0,1,1,0,0,0|2,0,0]=4 144 B6R0.3 CCC(=O)C(C)=O HMDB0031598 [0,1,1,0,0,0|1,0,1]=4 145 B6R0.3 CCC(C)C(O)=O HMDB0002176 [0,1,1,0,0,0|2,0,0]=4 146 B6R0.3 CCC(O)C(O)=O HMDB0000008 [0,1,1,0,0,0|2,0,0]=4 147 B6R0.3 CC[C@@H](N)C(O)=O HMDB0000650 [0,1,1,0,0,0|2,0,0]=4 148 B6R0.3 CC[C@H](C)C(O)=O HMDB0033742 [0,1,1,0,0,0|2,0,0]=4 149 B6R0.3 CC[C@H](N)C(O)=O HMDB0000452 [0,1,1,0,0,0|2,0,0]=4 150 B6R0.3 C[C@@H](CN)C(O)=O HMDB0002166 [0,1,1,0,0,0|2,0,0]=4 151 B6R0.3 C[C@@H](CO)C(O)=O HMDB0000023 [0,1,1,0,0,0|1,1,0]=4 152 B6R0.3 C[C@H](CN)C(O)=O HMDB0002299 [0,1,1,0,0,0|2,0,0]=4 153 B6R0.3 C[C@H](CO)C(O)=O HMDB0000336 [0,1,1,0,0,0|1,1,0]=4 154 B6R0.3 NC[C@H](N)C(O)=O HMDB0002006 [0,1,1,0,0,0|2,0,0]=4 155 B6R0.3 N[C@@H](CO)C(O)=O HMDB0000187 [0,1,1,0,0,0|1,1,0]=4 156 B6R0.3 N[C@@H](CS)C(O)=O HMDB0000574 [0,1,1,0,0,0|1,0,0]=3 157 B6R0.3 N[C@@H](C[SeH])C(O)=O HMDB0003288 [0,1,1,0,0,0|1,1,0]=4 158 B6R0.3 N[C@H](CO)C(O)=O HMDB0003406 [0,1,1,0,0,0|1,1,0]=4 159 B6R0.3 N[C@H](CS)C(O)=O HMDB0003417 [0,1,1,0,0,0|1,0,0]=3 160 B6R0.3 OC(=O)C(=O)CS HMDB0001368 [0,1,1,0,0,0|1,0,1]=4 161 B6R0.3 OC(CS)C(O)=O HMDB0002127 [0,1,1,0,0,0|1,0,0]=3 162 B6R0.3 OCC(O)C(O)=O HMDB0031818 [0,1,1,0,0,0|1,1,0]=4 163 B6R0.3 OC[C@@H](O)C(O)=O HMDB0000139 [0,1,1,0,0,0|1,1,0]=4 164 B6R0.3 OC[C@H](O)C(O)=O HMDB0006372 [0,1,1,0,0,0|1,1,0]=4 165 B6R0.4 CCCCC(C)=O HMDB0005842 [0,1,1,0,0,0|1,0,0]=3 166 B6R0.4 CCCCC(O)=O HMDB0000892 [0,1,1,0,0,0|2,0,0]=4 167 B6R0.4 CCNCC(O)=O HMDB0041945 [0,1,1,0,0,0|2,0,0]=4 168 B6R0.4 CCOCC(O)=O HMDB0031212 [0,1,1,0,0,0|1,1,0]=4 169 B6R0.4 CSCCC(C)=O HMDB0031316 [0,1,1,0,0,0|0,0,0]=2 170 B6R0.4 CSCCC(O)=O HMDB0001527 [0,1,1,0,0,0|1,0,0]=3 171 B6R0.4 NCCCC(O)=O HMDB0000112 [0,1,1,0,0,0|2,0,0]=4 172 B6R0.4 OC(=O)CCC=C HMDB0031602 [0,1,1,0,0,0|2,0,0]=4 173 B6R0.4 OC(=O)CCC=O HMDB0001259 [0,1,1,0,0,0|1,1,0]=4 174 B6R0.4 OCCCC(O)=O HMDB0000710 [0,1,1,0,0,0|1,1,0]=4 175 B6R0.5 OS(=O)(=O)CCS HMDB0003745 [0,1,1,0,0,0|2,0,0]=4 176 B6R0.6 CC/C=C\CC=O HMDB0031498 [0,1,1,0,0,0|1,0,0]=3 177 B6R0.6 CCC=CCC=O HMDB0031497 [0,1,1,0,0,0|1,0,0]=3 178 B6R0.6 CCCC=CC=O HMDB0031496 [0,1,1,0,0,0|1,0,1]=4 179 B6R0.6 CCCCCC=O HMDB0005994 [0,1,1,0,0,0|1,0,0]=3 180 B6R0.6 CCCCON=O HMDB0031329 [0,1,1,0,0,0|2,0,0]=4 181 B6R0.6 CCCSCCC HMDB0031431 [0,1,1,0,0,0|1,0,1]=4 182 B6R0.6 CSCSCSC HMDB0032547 [0,1,1,0,0,0|2,0,0]=4 183 B6R0.6 NCCCCC=O HMDB0012815 [0,1,1,0,0,0|1,0,0]=3 184 B6R0.6 O=CCCCC=O HMDB0029599 [0,1,1,0,0,0|1,0,1]=4 185 B6R0.6 OCCSCCO HMDB0042033 [0,1,1,0,0,0|0,0,2]=4 186 B6R0.9 CCC(CC)C=O HMDB0031220 [0,1,1,0,0,0|1,0,1]=4 187 B8R1.2 O=CN1CCCCC1 HMDB0031702 [0,1,0,0,0,1|2,0,0]=4 188 B8R1.3 CC1CCC(=O)CC1 HMDB0031540 [0,1,0,0,0,1|1,0,0]=3 189 B8R1.4 CC1=CC(=O)CCC1 HMDB0031541 [0,1,0,0,0,1|1,0,1]=4 190 B8R1.4 CC1CCCC(=O)O1 HMDB0000453 [0,1,0,0,0,1|1,0,0]=3 191 B8R1.4 O=C1CCNC(=O)N1 HMDB0000076 [0,1,0,0,0,1|1,0,1]=4 192 B8R1.5 CC1CCCCC1=O HMDB0031539 [0,1,0,0,0,1|1,0,0]=3 193 B8R1.5 NC1CCCNC1=O HMDB0000323 [0,1,0,0,0,1|1,0,0]=3 194 B8R1.5 O=C1CCCCC1=O HMDB0031344 [0,1,0,0,0,1|1,0,0]=3 195 B8R1.1 CCC1CCC(=O)O1 HMDB0003843 [0,2,0,0,0,0|2,0,0]=4 196 B8R1.7 CC(=O)C1=NCCC1 HMDB0031308 [0,2,0,0,0,0|2,0,0]=4 197 B8R1.7 OC(=O)C1CSSC1 HMDB0029611 [0,2,0,0,0,0|1,0,1]=4 198 B8R1.7 [O-]C(=O)C1=[NH+]CCC1 HMDB0006875 [0,2,0,0,0,0|2,0,0]=4 199 B8R1.50 CC1CCC(=O)C1=O HMDB0031543 [0,2,0,0,0,0|1,0,1]=4 200 B8R1.50 O[C@@H]1COC(=O)[C@@H]1O HMDB0000349 [0,2,0,0,0,0|2,0,0]=4 201 B8R1.50 O[C@H]1COC(=O)[C@@H]1O HMDB0000940 [0,2,0,0,0,0|2,0,0]=4 202 B6R1.1 C1CSCCS1 HMDB0031474 [0,0,1,1,0,0|0,1,1]=4 203 B6R1.1 C1CSCSC1 HMDB0031473 [0,0,1,1,0,0|0,1,1]=4