0 B11R0.6 CC(=CCCC(C)CC(=O)N)C S798355 [0,0,0,0,0,0|1,0,0]=1 1 B11R0.6 CC(=CCCC(C)CC(C)O)C S311332 [0,0,0,0,0,0|1,0,1]=2 2 B11R0.6 CC(=O)OCCC(C)OC(=O)C S507261 [0,0,0,0,0,0|4,0,0]=4 3 B11R0.6 CC(=O)O[C@@H](C)CCC=C(C)C T291226 [0,0,0,0,0,0|2,0,0]=2 4 B10R0.3 CC(C)CCCC(C)CC=O CDS014268 [1,0,0,0,0,0|0,0,2]=3 5 B10R0.97 CC(=O)NCSCCC(=O)O CDS005207 [1,0,0,0,0,0|3,0,0]=4 6 B12R0.240 C(=C(C)C)CC[C@H](C)OC(=O)CCl T242683 [0,1,0,0,0,0|2,0,0]=3 7 B12R0.240 COC(=O)/C=C(\C)/CCC=C(C)C CDS001198 [0,1,0,0,0,0|0,0,2]=3 8 B12R0.240 COC(=O)CC(=O)CCC=C(C)C T218545 [0,1,0,0,0,0|1,0,1]=3 9 B12R0.241 C(=C(\C)/CO)\CCC(C)OC(=O)C T242632 [0,1,0,0,0,0|2,0,0]=3 10 B12R0.241 C(=C(\C)/CO)\CC[C@H](C)OC(=O)C T242640 [0,1,0,0,0,0|2,0,0]=3 11 B12R1.498 CC(=C1CC[C@H]([C@@H]1C(=O)O)C)C T202657 [0,0,0,1,0,0|0,0,0]=1 12 B12R1.498 CC1CCC(=C1C(=O)O)C(=O)O R261629 [0,0,0,1,0,0|2,0,1]=4 13 B12R1.1020 CN1CCCN(CC1)CC(=O)O CBR00721 [0,0,0,1,0,0|2,0,1]=4 14 B12R1.1020 CN1CCCN(CC1)CC(=O)O PH017382 [0,0,0,1,0,0|2,0,1]=4 15 B12R1.1218 CC1CCC(NC(=O)C1)C(C)C T176168 [0,0,0,1,0,0|1,0,2]=4 16 B12R1.1257 CC1(CCCC(=O)C1)CC(=O)O T235539 [0,0,0,1,0,0|1,0,1]=3 17 B12R1.1257 C[C@]1(CCCC(=O)C1)CC(=O)O T291870 [0,0,0,1,0,0|1,0,1]=3 18 B10R0.98 CC(CCCC(=O)O)C(=O)O T271314 [0,0,0,0,1,0|2,0,1]=4 19 B9R0.1 [C@@H](O)(CO)CCC=C(C)C T232688 [2,0,0,0,0,0|1,0,0]=3 20 B9R0.2 COCCCCCC(=O)O CBR00492 [2,0,0,0,0,0|1,0,1]=4 21 B9R0.4 CCCCC(N)CC(=O)O CBR00513 [2,0,0,0,0,0|1,0,1]=4 22 B11R0.147 C(=N/O)\C=C(/C)\CCC=C(C)C S940992 [1,1,0,0,0,0|0,0,2]=4 23 B11R0.174 C/C(=C/CC[C@H](C)CCO)/CO T239585 [1,1,0,0,0,0|0,0,1]=3 24 B11R0.2 CCCCCCC(C)CC(=O)O CDS011550 [1,1,0,0,0,0|0,0,2]=4 25 B11R0.31 CC(C)(C)CCCCCC(=O)O CDS003253 [1,1,0,0,0,0|0,0,2]=4 26 B11R0.85 CC(=O)OCC(C)CCC(=O)O PH015210 [1,1,0,0,0,0|2,0,0]=4 27 B11R0.143 COC(CCC(=O)O)CC(=O)O S964581 [0,1,0,0,1,0|2,0,0]=4 28 B11R0.232 CC(C)(CCC(=O)O)CC(=O)O T205397 [0,1,0,0,1,0|2,0,0]=4 29 B11R1.166 CC(C)C1=CC[C@H](CC1=O)C T203688 [1,0,0,1,0,0|0,0,2]=4 30 B11R1.742 CC(=O)OC1CCC=CCC1 T166618 [1,0,0,1,0,0|2,0,0]=4 31 B11R1.178 CC(=O)N1CCCC1C(=O)O S777706 [1,0,0,1,0,0|2,0,0]=4 32 B11R1.80 CC(=O)CC1CC(C(=O)O1)C T161233 [0,0,0,1,1,0|1,0,1]=4 33 B11R1.1386 CC1(CCCC1(C)C(=O)O)C T278106 [0,0,0,1,1,0|0,0,2]=4 34 B13R1.585 CC(C)N1CCC(CC1)CC(=O)O CBR01257 [0,1,0,1,0,0|1,0,1]=4 35 B13R2.3748 [C@@H]12C(=O)OC([C@@H]1CC[C@H]2C)(C)C T202630 [0,0,0,2,0,0|0,0,2]=4 36 B9R0.7 CC(=NOC(C)C(=O)O)C PH010956 [0,0,0,0,2,0|2,0,0]=4 37 B9R0.7 C[S+](C)CCC(N)C(=O)O S582026 [0,0,0,0,2,0|2,0,0]=4 38 B9R0.7 C[S+](C)CCC(N)C(=O)O S859427 [0,0,0,0,2,0|2,0,0]=4 39 B9R0.53 CC(=O)SC(C)CC(=O)O S357278 [0,0,0,0,2,0|2,0,0]=4 40 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [0,0,0,0,2,0|1,0,1]=4 41 B11R0.30 CC(=O)NCCCCCC(=O)O PH010928 [1,0,0,0,0,1|1,0,1]=4 42 B13R0.1398 C(=C(C)C)CC[C@@H](C)CCOC(=O)C T243663 [0,0,0,0,0,2|1,0,0]=3