0 B10R0.65 C#CC(C)(O)CCC=C(C)C CDS009913 [0,0,0,0,0,0|0,0,4]=4 1 B9R0.1 CCC(C)CCCC(C)C S765406 [1,0,0,0,0,0|0,0,0]=1 2 B9R0.1 [C@@H](O)(CO)CCC=C(C)C T232688 [1,0,0,0,0,0|1,0,2]=4 3 B9R0.56 CC(C)CCCC(C)(C)O CDS001576 [1,0,0,0,0,0|0,0,0]=1 4 B9R0.56 CN(C)CCCC(C)(C)O PH012656 [1,0,0,0,0,0|1,0,0]=2 5 B11R0.320 COC(C)(C)CCCC(C)CO R396249 [0,1,0,0,0,0|2,0,0]=3 6 B11R1.417 CC(C)C1=C[C@@](CC1)(C)CO T218367 [0,0,0,1,0,0|2,0,1]=4 7 B11R1.727 C[C@@H](O)C1CCC(CC1)(C)C CDS024512 [0,0,0,1,0,0|2,0,0]=3 8 B11R1.1322 CC1(CCCC(C1=O)(C)C)C S97706 [0,0,0,1,0,0|2,0,1]=4 9 B9R0.64 CCC(C)(O)CCC(C)C S504955 [0,0,0,0,1,0|0,0,0]=1 10 B8R0.6 CCC(C)CNCCO S393967 [2,0,0,0,0,0|2,0,0]=4 11 B8R0.6 CCCCSC(C)CC S570613 [2,0,0,0,0,0|1,0,0]=3 12 B8R0.6 CCOCCC(O)CC S347981 [2,0,0,0,0,0|1,0,0]=3 13 B8R0.7 CC(C)CCCCCN CDS001505 [2,0,0,0,0,0|1,0,0]=3 14 B8R0.7 CC(C)CCNCCO S393983 [2,0,0,0,0,0|2,0,0]=4 15 B8R0.7 CCCCCCC(C)C S430935 [2,0,0,0,0,0|0,0,0]=2 16 B8R0.7 CCCCCCC(C)Cl S564516 [2,0,0,0,0,0|1,0,0]=3 17 B8R0.7 CCCCSCC(C)C S570567 [2,0,0,0,0,0|1,0,0]=3 18 B8R0.7 CN(C)CCCCCN CDS002923 [2,0,0,0,0,0|2,0,0]=4 19 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [2,0,0,0,0,0|0,0,2]=4 20 B8R0.28 CC(=O)CCCC(C)C CDS000306 [2,0,0,0,0,0|0,0,2]=4 21 B8R0.28 CC(C)CCCC(=O)O CDS003381 [2,0,0,0,0,0|1,0,1]=4 22 B8R0.28 CC(C)CNCC(C)C S835676 [2,0,0,0,0,0|1,0,0]=3 23 B8R0.28 CC(C)COCC(C)O CDS018532 [2,0,0,0,0,0|1,0,0]=3 24 B8R0.28 CC(O)COCC(C)O PH011069 [2,0,0,0,0,0|2,0,0]=4 25 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [2,0,0,0,0,0|0,0,2]=4 26 B8R0.21 CCCCCC(C)(C)O S431567 [2,0,0,0,0,0|0,0,0]=2 27 B8R0.21 CCCCSC(C)(C)C S570575 [2,0,0,0,0,0|2,0,0]=4 28 B8R0.25 CCCCC(C)(O)CC S433217 [2,0,0,0,0,0|0,0,0]=2 29 B10R0.3 CC(C)CCCC(C)CC=O CDS014268 [1,1,0,0,0,0|0,0,1]=3 30 B10R0.77 CCN(CC)CCCC(C)O R750255 [1,1,0,0,0,0|2,0,0]=4 31 B10R0.115 CC(CO)CCC(C)(O)CO S432962 [1,1,0,0,0,0|2,0,0]=4 32 B10R0.115 CCC(C)CCC(C)(O)CC S563048 [1,1,0,0,0,0|0,0,0]=2 33 B10R0.156 CCCCCC(C)(O)CCC S417459 [1,1,0,0,0,0|0,0,0]=2 34 B12R0.520 C#CC(C)(O)CCCC(C)(C)OC R396230 [0,2,0,0,0,0|0,0,2]=4 35 B12R0.573 COC(C)(C)CCCC(C)CC=O PH018180 [0,2,0,0,0,0|2,0,0]=4 36 B10R1.13 CC(C)N1CCC(CC1)N CDS007349 [1,0,0,1,0,0|2,0,0]=4 37 B10R1.13 CC(C)N1CCC(CC1)N L480754 [1,0,0,1,0,0|2,0,0]=4 38 B10R1.13 CC1CCC(CC1)C(C)O PH000605 [1,0,0,1,0,0|1,0,0]=3 39 B10R1.13 CN(C)C1CCC(CC1)N CDS010169 [1,0,0,1,0,0|2,0,0]=4 40 B10R1.31 CC(C)N1CCC(C1)CBr CBR01437 [1,0,0,1,0,0|2,0,0]=4 41 B10R1.31 CC(C)N1CCC(C1)CN CDS009296 [1,0,0,1,0,0|2,0,0]=4 42 B10R1.31 CC(C)N1CCC(C1)CO CBR00264 [1,0,0,1,0,0|2,0,0]=4 43 B10R1.485 CC1CCCC(O1)(C)CO PH018430 [1,0,0,1,0,0|2,0,0]=4 44 B10R1.485 CN1CCCC(C1)(C)CO CBR00480 [1,0,0,1,0,0|2,0,0]=4 45 B10R1.307 CC1(COCC(N1)(C)C)C TMT00005 [1,0,0,1,0,0|2,0,0]=4 46 B10R1.473 CN1CCC(CC1)(O)CN CBR00701 [0,0,0,1,1,0|2,0,0]=4 47 B12R1.1809 CC(=CCCC1(OCCO1)C)C S83969 [0,1,0,1,0,0|0,0,2]=4 48 B12R1.1809 CC(=CCCC1(OCCO1)C)C S945757 [0,1,0,1,0,0|0,0,2]=4 49 B12R1.9 CCC(C)(C)C1CCC(CC1)O S643483 [0,1,0,1,0,0|2,0,0]=4 50 B12R1.1274 CC(C)[C@H]1CCC(C(C1)O)(C)O T218375 [0,1,0,1,0,0|0,0,0]=2 51 B12R1.3825 CC(C)N1CCC(CC1)(C)CN PH015962 [0,1,0,1,0,0|2,0,0]=4 52 B12R1.3866 C=C1[C@H](CC[C@]1(C)CO)C(C)C T224944 [0,1,0,1,0,0|0,0,2]=4 53 B12R1.3866 CC(C)[C@@H]1CC[C@](C1=O)(C)CO T218464 [0,1,0,1,0,0|1,0,1]=4 54 B12R1.3866 CC(C)[C@H]1CC[C@](C1=O)(C)CO T224987 [0,1,0,1,0,0|1,0,1]=4 55 B12R1.510 CN1C(CC(CC1(C)C)O)(C)C S304433 [0,1,0,1,0,0|2,0,0]=4 56 B12R1.4126 CC1(CC(CC(C1)(C)CN)O)C R260460 [0,1,0,1,0,0|2,0,0]=4 57 B12R1.1038 CC1CCCC(CCC1=O)(C)C T191744 [0,1,0,1,0,0|1,0,1]=4 58 B12R2.509 [C@@H]12CC[C@@](C1)([C@@H](C2(C)C)O)C CDS012478 [0,0,0,2,0,0|2,0,0]=4 59 B12R2.5336 CC1(CC[C@H]2O[C@]2([C@@H]1O)C)C T245038 [0,0,0,2,0,0|1,0,0]=3 60 B8R0.9 CC(C)OCC(O)CCl S553190 [1,0,0,0,1,0|2,0,0]=4 61 B8R0.9 CCC(O)CCC(C)C CDS000278 [1,0,0,0,1,0|0,0,0]=2 62 B8R0.29 CC(C)NCC(C)(C)O S509078 [1,0,0,0,1,0|1,0,0]=3 63 B8R0.34 C=C(C)CC(C)(O)CC S433195 [0,0,0,0,2,0|0,0,2]=4 64 B8R0.34 C=CC(C)(O)CC(C)C PH007072 [0,0,0,0,2,0|0,0,2]=4 65 B8R0.34 CC(C)CC(C)(C)CO S444049 [0,0,0,0,2,0|2,0,0]=4 66 B8R0.34 CCC(C)(O)CC(C)C S411906 [0,0,0,0,2,0|0,0,0]=2 67 B10R0.55 CC[C@H](O)CCCCC(=O)C T263230 [1,0,0,0,0,1|1,0,1]=4