0 B9R0.56 CC(C)CCCC(C)(C)O CDS001576 [0,0,0,0,0,0|1,0,0]=1 1 B9R0.56 CN(C)CCCC(C)(C)O PH012656 [0,0,0,0,0,0|2,0,0]=2 2 B8R0.21 C(=C/C(C)(C)C)\CCC S411981 [1,0,0,0,0,0|1,0,2]=4 3 B8R0.21 CC(C)(C)NCCCCl PH013728 [1,0,0,0,0,0|3,0,0]=4 4 B8R0.21 CC(C)(C)NCCCN CDS003052 [1,0,0,0,0,0|2,0,0]=3 5 B8R0.21 CC(C)(C)NCCCO PH012685 [1,0,0,0,0,0|3,0,0]=4 6 B8R0.21 CC(C)(C)OCCCCl S261300 [1,0,0,0,0,0|3,0,0]=4 7 B8R0.21 CC(C)(N)CNCCO S350753 [1,0,0,0,0,0|3,0,0]=4 8 B8R0.21 CCCCCC(C)(C)O S431567 [1,0,0,0,0,0|0,0,0]=1 9 B8R0.21 CCCCCS(=O)(=O)O PH018433 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.21 CCCCC[Si](C)(Cl)Cl S584622 [1,0,0,0,0,0|2,1,0]=4 11 B8R0.21 CCCCSC(C)(C)C S570575 [1,0,0,0,0,0|2,0,0]=3 12 B8R0.21 C[Si](C)(C)CCCCO S827878 [1,0,0,0,0,0|2,1,0]=4 13 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [1,0,0,0,0,0|1,0,2]=4 14 B8R0.28 CC(=O)CCCC(C)C CDS000306 [1,0,0,0,0,0|1,0,1]=3 15 B8R0.28 CC(=O)CCCN(C)C PH014778 [1,0,0,0,0,0|2,0,1]=4 16 B8R0.28 CC(=O)CSCC(C)C EME00074 [1,0,0,0,0,0|2,0,1]=4 17 B8R0.28 CC(C)CCCC(=O)O CDS003381 [1,0,0,0,0,0|2,0,1]=4 18 B8R0.28 CC(C)CNCC(C)C S835676 [1,0,0,0,0,0|2,0,0]=3 19 B8R0.28 CC(C)COCC(C)O CDS018532 [1,0,0,0,0,0|2,0,0]=3 20 B8R0.28 CC(C)NCCC(=O)N CDS021106 [1,0,0,0,0,0|2,0,1]=4 21 B8R0.28 CC(O)COCC(C)O PH011069 [1,0,0,0,0,0|2,0,0]=3 22 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [1,0,0,0,0,0|1,0,2]=4 23 B10R0.31 C[C@@H](N)CC(=O)OC(C)(C)C CDS021564 [0,1,0,0,0,0|2,0,1]=4 24 B10R1.55 CC(C)(C)N1CCC(C1)N CBR01754 [0,0,0,1,0,0|2,0,0]=3 25 B10R1.307 CC1(COCC(N1)(C)C)C TMT00005 [0,0,0,1,0,0|3,0,0]=4 26 B8R0.29 CC(C)NCC(C)(C)O S509078 [0,0,0,0,1,0|2,0,0]=3 27 B7R0.4 CC(C)CNCCO CBR01428 [2,0,0,0,0,0|2,0,0]=4 28 B7R0.4 CC(C)CSCCO PH017930 [2,0,0,0,0,0|2,0,0]=4 29 B7R0.4 CC(C)OCCCO CBR02059 [2,0,0,0,0,0|2,0,0]=4 30 B7R0.4 CC(C)OCCNN PH019433 [2,0,0,0,0,0|2,0,0]=4 31 B7R0.4 CC(O)CNCCN S438324 [2,0,0,0,0,0|1,0,0]=3 32 B7R0.4 CC(O)CNCCO S361372 [2,0,0,0,0,0|2,0,0]=4 33 B7R0.4 CC/C=C/CC(C)C R289604 [2,0,0,0,0,0|0,0,2]=4 34 B7R0.4 CCC/C=C/C(C)C R289590 [2,0,0,0,0,0|0,0,2]=4 35 B7R0.4 CCC/C=C/C(C)C S369713 [2,0,0,0,0,0|0,0,2]=4 36 B7R0.4 CCCCCC(=N)N CBR01197 [2,0,0,0,0,0|1,0,1]=4 37 B7R0.4 CCCCCC(C)Cl CDS000285 [2,0,0,0,0,0|1,0,0]=3 38 B7R0.4 CCCCSC(C)C S570605 [2,0,0,0,0,0|1,0,0]=3 39 B7R0.4 CCCNC[C@@H](C)O PH016360 [2,0,0,0,0,0|1,0,0]=3 40 B7R0.4 CCCSCC(C)C S547131 [2,0,0,0,0,0|1,0,0]=3 41 B7R0.4 CN(C)CCCCN CDS013751 [2,0,0,0,0,0|1,0,0]=3 42 B7R0.4 COCCCC(C)O S671169 [2,0,0,0,0,0|1,0,0]=3 43 B7R0.4 COCCNC(C)C CDS000174 [2,0,0,0,0,0|2,0,0]=4 44 B7R0.4 NC(=O)CCCCO S441481 [2,0,0,0,0,0|1,0,1]=4 45 B7R0.8 CCCC[N+](C)(C)C S949825 [2,0,0,0,0,0|2,0,0]=4 46 B7R0.8 CCNCC(C)(C)O S373400 [2,0,0,0,0,0|1,0,0]=3 47 B7R0.8 CNCCC(C)(C)O CBR00149 [2,0,0,0,0,0|1,0,0]=3 48 B9R0.3 CCCCC(O)C(C)(C)C S416975 [1,1,0,0,0,0|1,0,0]=3 49 B9R0.38 CC(C)(C)NCCCCN PH001116 [1,1,0,0,0,0|1,0,0]=3 50 B9R0.38 CC(C)(C)NCCCCO PH010144 [1,1,0,0,0,0|2,0,0]=4 51 B9R0.1 CCC(C)CCCC(C)C S765406 [1,1,0,0,0,0|1,0,0]=3 52 B9R0.7 CC(C)CCC(=O)C(C)C S450499 [1,1,0,0,0,0|1,0,1]=4 53 B9R0.53 CC(C)CS(=O)CC(C)C S767905 [1,1,0,0,0,0|2,0,0]=4 54 B9R0.10 CC(C)CC(O)C(C)(C)C S876585 [0,1,0,0,1,0|2,0,0]=4 55 B9R0.64 CCC(C)(O)CCC(C)C S504955 [0,1,0,0,1,0|1,0,0]=3 56 B11R0.199 CC(C)(O)CCCCC(C)(C)O S603740 [0,1,0,0,0,1|1,0,0]=3 57 B11R0.359 CC(C)(O)CC(=O)CC(C)(C)O S679038 [0,2,0,0,0,0|1,0,1]=4 58 B11R0.320 COC(C)(C)CCCC(C)CO R396249 [0,2,0,0,0,0|1,0,0]=3 59 B9R1.66 CC1(CC(CCO1)N)C CDS009920 [1,0,0,1,0,0|2,0,0]=4 60 B9R1.66 CC1(CCCC(C1)O)C S480940 [1,0,0,1,0,0|2,0,0]=4 61 B9R1.133 CC1(OCC(O1)CI)C PH002948 [1,0,0,1,0,0|2,0,0]=4 62 B9R1.133 CC1(OC[C@@H](O1)CN)C CDS008851 [1,0,0,1,0,0|1,0,0]=3 63 B9R1.136 NCCC1CC(C1)(F)F OMC00052 [1,0,0,1,0,0|2,0,0]=4 64 B9R1.148 CC1(CCCCCC1)O S411949 [1,0,0,1,0,0|0,0,0]=2 65 B9R1.35 N[C@@H]1CC[C@@H](C1)C(=O)O CDS009904 [1,0,0,1,0,0|1,0,1]=4 66 B9R1.49 C=C1CCCC(CC1)C T170666 [1,0,0,1,0,0|1,0,1]=4 67 B9R1.49 ClC1CCCC(CC1)Cl T170011 [1,0,0,1,0,0|2,0,0]=4 68 B9R1.10 CN1CCC(CC1)(C)O CDS020686 [0,0,0,1,1,0|2,0,0]=4 69 B11R1.19 CC(C)(C)C1CCC(CC1)O S953636 [0,1,0,1,0,0|2,0,0]=4 70 B11R1.1362 CC1(CC(CC(C1)(C)C)N)C PH015354 [0,1,0,1,0,0|2,0,0]=4 71 B11R1.1362 CC1(CC(CC(C1)(C)C)O)C R750905 [0,1,0,1,0,0|2,0,0]=4 72 B11R1.1362 CC1(CC(CC(N1)(C)C)N)C L161489 [0,1,0,1,0,0|2,0,0]=4 73 B11R1.1362 N1C(CC(CC1(C)C)O)(C)C S319686 [0,1,0,1,0,0|2,0,0]=4 74 B11R1.316 CC1C(CCC1C(C)(C)C)O S793078 [0,1,0,1,0,0|2,0,0]=4 75 B11R1.561 CC1CCCC(CC1=O)(C)C T187402 [0,1,0,1,0,0|2,0,0]=4 76 B11R1.727 C[C@@H](O)C1CCC(CC1)(C)C CDS024512 [0,1,0,1,0,0|2,0,0]=4 77 B11R1.1322 CC1(CCCC(C1=O)(C)C)C S97706 [0,1,0,1,0,0|1,0,1]=4 78 B11R2.391 CC1(C=CC2CCC1C2)O T187828 [0,0,0,2,0,0|1,0,1]=4 79 B7R0.6 CC(C)CCC(=N)N CBR00806 [1,0,0,0,1,0|1,0,1]=4 80 B7R0.6 CC(C)CCC(=N)N PH014985 [1,0,0,0,1,0|1,0,1]=4 81 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [1,0,0,0,1,0|0,0,0]=2 82 B7R0.6 CC(C)CC[C@@H](C)N S408158 [1,0,0,0,1,0|0,0,0]=2 83 B7R0.6 CC(C)CNC(C)C CBR01340 [1,0,0,0,1,0|2,0,0]=4 84 B7R0.6 CC(C)CSC(C)C S547204 [1,0,0,0,1,0|2,0,0]=4 85 B7R0.9 CC(C)CC(C)(C)N CBR01536 [0,0,0,0,2,0|2,0,0]=4 86 B7R0.9 CC(C)CC(C)(C)O S679178 [0,0,0,0,2,0|1,0,0]=3 87 B7R0.9 CC(O)CC(C)(C)S CDS012171 [0,0,0,0,2,0|1,1,0]=4