0 B9R0.1 CCC(C)CCCC(C)C S765406 [0,0,0,0,0,0|1,0,3]=4 1 B9R0.1 COC(C)CCOC(=O)C CDS000509 [0,0,0,0,0,0|4,0,0]=4 2 B9R0.1 [C@@H](O)(CO)CCC=C(C)C T232688 [0,0,0,0,0,0|1,0,2]=3 3 B8R0.6 O=CCCCC(O)C=O PH009970 [1,0,0,0,0,0|2,0,1]=4 4 B8R0.7 C(=O)NCCCN(C)C S360856 [1,0,0,0,0,0|2,0,1]=4 5 B8R0.7 C(=O)OCCCC(=O)C R396036 [1,0,0,0,0,0|2,0,1]=4 6 B8R0.7 CC(=CCCCCBr)C PH009497 [1,0,0,0,0,0|1,0,1]=3 7 B8R0.28 C=C(C)CCOC(=O)C S881171 [1,0,0,0,0,0|2,0,1]=4 8 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [1,0,0,0,0,0|0,0,1]=2 9 B8R0.28 CC(=O)/C=C/C=C(C)C CDS001465 [1,0,0,0,0,0|0,0,3]=4 10 B8R0.28 CC(=O)CCCC(C)C CDS000306 [1,0,0,0,0,0|0,0,3]=4 11 B8R0.28 CC(=O)CCCN(C)C PH014778 [1,0,0,0,0,0|1,0,2]=4 12 B8R0.28 CC(=O)CCOC(=O)C PH003361 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [1,0,0,0,0,0|0,0,1]=2 14 B10R0.3 CC(C)CCCC(C)CC=O CDS014268 [0,1,0,0,0,0|0,0,2]=3 15 B10R0.65 C#CC(C)(O)CCC=C(C)C CDS009913 [0,1,0,0,0,0|1,0,1]=3 16 B10R0.98 CC(CCCC(=O)O)C(=O)O T271314 [0,1,0,0,0,0|2,0,1]=4 17 B10R1.79 CC1=CCCC(=CCC1)C R750018 [0,0,0,1,0,0|1,0,1]=3 18 B10R1.171 C(=O)C1CCOC(C1)(C)C CDS021747 [0,0,0,1,0,0|1,0,1]=3 19 B10R1.277 CC1=CC=CC(C(=O)N1)C T161365 [0,0,0,1,0,0|1,0,2]=4 20 B10R1.277 CC1CCCC(=O)CC1=O T271306 [0,0,0,1,0,0|1,0,1]=3 21 B10R1.485 C=CC1(CCCC(=O)C1)C T294519 [0,0,0,1,0,0|2,0,1]=4 22 B7R0.1 C/C=C\CCCCO S310700 [2,0,0,0,0,0|0,0,2]=4 23 B7R0.3 C=CC(O)C/C=C\C T241768 [2,0,0,0,0,0|2,0,0]=4 24 B7R0.3 C=CCOC(C)C=C T284599 [2,0,0,0,0,0|2,0,0]=4 25 B7R0.4 C/C(=C\CCCBr)/Br S877557 [2,0,0,0,0,0|2,0,0]=4 26 B7R0.4 CCC/C=C/C(=O)C CDS001219 [2,0,0,0,0,0|1,0,1]=4 27 B7R0.4 CCC/C=C/C(C)C R289590 [2,0,0,0,0,0|0,0,2]=4 28 B7R0.4 CCC/C=C/C(C)C S369713 [2,0,0,0,0,0|0,0,2]=4 29 B7R0.4 CCCCNC(=O)C CDS013581 [2,0,0,0,0,0|2,0,0]=4 30 B7R0.4 CCCCSC(C)C S570605 [2,0,0,0,0,0|1,0,1]=4 31 B9R0.7 CC(C)CCC(=O)C(C)C S450499 [1,1,0,0,0,0|0,0,2]=4 32 B11R0.6 CC(=CCCC(C)CC(=O)N)C S798355 [0,2,0,0,0,0|0,0,0]=2 33 B11R0.6 CC(=CCCC(C)CC(C)O)C S311332 [0,2,0,0,0,0|0,0,2]=4 34 B11R0.6 CC(=O)OCCC(C)OC(=O)C S507261 [0,2,0,0,0,0|2,0,0]=4 35 B11R0.6 CC(=O)O[C@@H](C)CCC=C(C)C T291226 [0,2,0,0,0,0|0,0,0]=2 36 B11R0.147 C(=N/O)\C=C(/C)\CCC=C(C)C S940992 [0,2,0,0,0,0|0,0,2]=4 37 B11R0.174 C/C(=C/CC[C@H](C)CCO)/CO T239585 [0,2,0,0,0,0|0,0,2]=4 38 B11R0.320 C#CC(C)(O)CC/C=C(\C)/CO S134112 [0,2,0,0,0,0|1,0,1]=4 39 B9R1.3 CC1=CCCC(C1=O)C T297577 [1,0,0,1,0,0|0,0,0]=2 40 B9R1.89 O=CC1CCCCCC1 PH015086 [1,0,0,1,0,0|0,0,2]=4 41 B9R1.118 CC1(CC=CCC1)CO S375322 [1,0,0,1,0,0|0,0,2]=4 42 B9R1.41 CC(=O)C1=C(CCC1)C R426032 [1,0,0,1,0,0|2,0,0]=4 43 B9R1.41 CC(C)C1CCCC1=O CDS023294 [1,0,0,1,0,0|0,0,2]=4 44 B9R1.48 CC1=CCCCC(=C1)C T180785 [1,0,0,1,0,0|1,0,1]=4 45 B11R1.313 CC(=O)CC1CCC(C1=O)C T214094 [0,0,0,1,0,1|1,0,1]=4 46 B11R1.166 CC(C)C1=CC[C@H](CC1=O)C T203688 [0,1,0,1,0,0|0,0,2]=4 47 B11R1.80 CC(=O)CC1CC(C(=O)O1)C T161233 [0,1,0,1,0,0|1,0,1]=4 48 B11R1.21 CC1CC[C@H](CC1=O)C(C)C T218626 [0,1,0,1,0,0|0,0,2]=4 49 B11R1.22 [C@@H]1(CC=C(CC1)C)[C@@H](C)CO PH011482 [0,1,0,1,0,0|0,0,2]=4 50 B11R1.561 CC1CCCC(CC1=O)(C)C T187402 [0,1,0,1,0,0|0,0,2]=4 51 B11R1.1322 CC1(CCCC(C1=O)(C)C)C S97706 [0,1,0,1,0,0|0,0,2]=4 52 B11R1.3 C(=O)C1CCN(CC1)C(C)C CBR01031 [0,1,0,1,0,0|1,0,1]=4 53 B11R1.511 CC1CCC(C(C1=O)(C)C)C S942162 [0,1,0,1,0,0|0,0,2]=4 54 B11R1.1073 C(=O)[C@]1(CCC(=C(C1)C)C)C T256501 [0,1,0,1,0,0|0,0,0]=2 55 B11R1.1386 CC1(CCCC1(C)C(=O)O)C T278106 [0,1,0,1,0,0|0,0,2]=4 56 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [1,0,0,0,1,0|1,0,1]=4 57 B7R0.6 CC(C)CC[C@@H](C)N S408158 [1,0,0,0,1,0|1,0,1]=4 58 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,0,0,0,2,0|2,0,0]=4