0 B9R0.53 C=C(C)CC(O)CC(=C)C S504793 [0,0,0,0,0,0|0,0,4]=4 1 B9R0.53 CC(C)CS(=O)CC(C)C S767905 [0,0,0,0,0,0|1,0,1]=2 2 B9R0.53 CC(C)C[C@@H](N)CC(=O)O CDS008875 [0,0,0,0,0,0|3,0,1]=4 3 B8R0.5 C(=C/[C@H](O)C[C@H](C)O)\C T262730 [1,0,0,0,0,0|1,0,2]=4 4 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [1,0,0,0,0,0|1,0,2]=4 5 B8R0.28 CC(=O)CCCC(C)C CDS000306 [1,0,0,0,0,0|1,0,1]=3 6 B8R0.28 CC(=O)CCCN(C)C PH014778 [1,0,0,0,0,0|2,0,1]=4 7 B8R0.28 CC(=O)CSCC(C)C EME00074 [1,0,0,0,0,0|2,0,1]=4 8 B8R0.28 CC(C)CCCC(=O)O CDS003381 [1,0,0,0,0,0|2,0,1]=4 9 B8R0.28 CC(C)CNCC(C)C S835676 [1,0,0,0,0,0|1,0,0]=2 10 B8R0.28 CC(C)COCC(C)O CDS018532 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.28 CC(O)COCC(C)O PH011069 [1,0,0,0,0,0|3,0,0]=4 12 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [1,0,0,0,0,0|1,0,2]=4 13 B10R0.165 CC(C)OP(=O)(O)OC(C)C CDS000371 [0,1,0,0,0,0|3,0,0]=4 14 B10R1.329 CC1CC(CC(C1)(C)C)N PH009940 [0,0,0,1,0,0|1,0,0]=2 15 B10R1.329 CC1CC(CC(C1)(C)C)O S419001 [0,0,0,1,0,0|0,0,0]=1 16 B10R1.329 CC1CC(NC(C1)(C)C)C PH012624 [0,0,0,1,0,0|2,0,0]=3 17 B8R0.23 CC(C)CC(O)C(C)C S437425 [0,0,0,0,1,0|0,0,0]=1 18 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,0,0,0,1,0|2,0,1]=4 19 B8R0.23 CC(O)CC(O)C(C)C PH010921 [0,0,0,0,1,0|1,0,0]=2 20 B7R0.2 C=CC(O)CC(C)C PH008414 [2,0,0,0,0,0|0,0,2]=4 21 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [2,0,0,0,0,0|2,0,0]=4 22 B7R0.2 CCC(O)CC(C)C S447455 [2,0,0,0,0,0|0,0,0]=2 23 B7R0.2 CCC(O)CC(C)O PH001987 [2,0,0,0,0,0|1,0,0]=3 24 B7R0.2 CN(C)CC(O)CN CBR02389 [2,0,0,0,0,0|2,0,0]=4 25 B7R0.4 CC(C)CNCCO CBR01428 [2,0,0,0,0,0|2,0,0]=4 26 B7R0.4 CC(C)CSCCO PH017930 [2,0,0,0,0,0|2,0,0]=4 27 B7R0.4 CC(C)OCCCO CBR02059 [2,0,0,0,0,0|2,0,0]=4 28 B7R0.4 CC/C=C/CC(C)C R289604 [2,0,0,0,0,0|0,0,2]=4 29 B7R0.4 CCC/C=C/C(C)C R289590 [2,0,0,0,0,0|0,0,2]=4 30 B7R0.4 CCC/C=C/C(C)C S369713 [2,0,0,0,0,0|0,0,2]=4 31 B7R0.4 CCCCCC(C)Cl CDS000285 [2,0,0,0,0,0|1,0,0]=3 32 B7R0.4 CCCCSC(C)C S570605 [2,0,0,0,0,0|1,0,0]=3 33 B7R0.4 CCCNC[C@@H](C)O PH016360 [2,0,0,0,0,0|2,0,0]=4 34 B7R0.4 CCCSCC(C)C S547131 [2,0,0,0,0,0|1,0,0]=3 35 B7R0.4 CN(C)CCCCN CDS013751 [2,0,0,0,0,0|2,0,0]=4 36 B7R0.4 COCCCC(C)O S671169 [2,0,0,0,0,0|2,0,0]=4 37 B7R0.4 COCCNC(C)C CDS000174 [2,0,0,0,0,0|2,0,0]=4 38 B7R0.7 C/C=C/C(O)CCC S417386 [2,0,0,0,0,0|0,0,2]=4 39 B7R0.7 C=CCC(O)CCC S350389 [2,0,0,0,0,0|0,0,2]=4 40 B7R0.7 CCCC(Cl)CCC S563323 [2,0,0,0,0,0|1,0,0]=3 41 B7R0.7 CCCC(S)CCO CDS001520 [2,0,0,0,0,0|1,1,0]=4 42 B7R0.7 CCCS(=O)CCC S440973 [2,0,0,0,0,0|1,0,1]=4 43 B7R0.7 CSCC(O)CSC R227919 [2,0,0,0,0,0|2,0,0]=4 44 B9R0.6 CCCC(C)C(=O)C(C)C S433179 [1,1,0,0,0,0|1,0,1]=4 45 B9R0.6 CCCC(O)C(C)C(C)O S405051 [1,1,0,0,0,0|1,0,0]=3 46 B9R0.1 CCC(C)CCCC(C)C S765406 [1,1,0,0,0,0|0,0,0]=2 47 B9R0.7 CC(C)CCC(=O)C(C)C S450499 [1,1,0,0,0,0|0,0,1]=3 48 B9R0.56 CC(C)CCCC(C)(C)O CDS001576 [1,1,0,0,0,0|0,0,0]=2 49 B9R0.56 CN(C)CCCC(C)(C)O PH012656 [1,1,0,0,0,0|1,0,0]=3 50 B9R0.10 CC(C)CC(O)C(C)(C)C S876585 [0,1,0,0,1,0|0,0,0]=2 51 B9R0.11 CC(=O)C(C)(O)CC(C)C PH007073 [0,1,0,0,1,0|1,0,1]=4 52 B11R0.359 C=C(CC(C)(C)C)CC(C)(C)C S415421 [0,2,0,0,0,0|1,0,1]=4 53 B11R0.359 CC(C)(O)CC(=O)CC(C)(C)O S679038 [0,2,0,0,0,0|0,0,2]=4 54 B11R0.35 CC(C)CN(CC#N)CC(C)C S433802 [0,2,0,0,0,0|2,0,0]=4 55 B11R0.35 CC(C)CN(CCN)CC(C)C PH011106 [0,2,0,0,0,0|2,0,0]=4 56 B11R0.210 C#CC(O)(CC(C)C)CC(C)C CDS001248 [0,2,0,0,0,0|0,0,0]=2 57 B9R1.13 CC(C)CC1CCCN1 CDS005695 [1,0,0,1,0,0|1,0,0]=3 58 B9R1.34 CC1CC(=O)CC(C1)C S419052 [1,0,0,1,0,0|0,0,2]=4 59 B9R1.34 C[C@@H]1C[C@@H](C[C@@H](C1)C)O PH019597 [1,0,0,1,0,0|0,0,0]=2 60 B9R1.41 CC(C)C1CCCC1=O CDS023294 [1,0,0,1,0,0|0,0,2]=4 61 B9R1.41 CN(C)[C@H]1CNC[C@@H]1O CBR02392 [1,0,0,1,0,0|2,0,0]=4 62 B9R1.66 CC1(CC(CCO1)N)C CDS009920 [1,0,0,1,0,0|2,0,0]=4 63 B9R1.66 CC1(CCCC(C1)O)C S480940 [1,0,0,1,0,0|0,0,0]=2 64 B9R1.49 C=C1CCCC(CC1)C T170666 [1,0,0,1,0,0|0,0,2]=4 65 B9R1.49 CN1CCCN(CC1)C S347000 [1,0,0,1,0,0|2,0,0]=4 66 B9R1.49 ClC1CCCC(CC1)Cl T170011 [1,0,0,1,0,0|2,0,0]=4 67 B9R1.36 CC1(CC(=O)C(C1)O)C T239054 [0,0,0,1,1,0|1,0,1]=4 68 B9R1.36 CC1(CC(C(C1)Br)Br)C T239070 [0,0,0,1,1,0|2,0,0]=4 69 B9R1.36 CC1(CC(C(C1)O)O)C T239062 [0,0,0,1,1,0|1,0,0]=3 70 B9R1.69 CC1CCC(C(C1)C)O S436828 [0,0,0,1,1,0|2,0,0]=4 71 B11R1.166 CC(C)[C@@H]1CC[C@H](C[C@H]1N)C PH015551 [0,1,0,1,0,0|1,0,0]=3 72 B11R1.325 CC1CC(N(C(C1)(C)C)C)C PH012628 [0,1,0,1,0,0|1,0,0]=3 73 B11R1.488 CC(=C1CC(CC1O)(C)C)C T274291 [0,1,0,1,0,0|0,0,2]=4 74 B11R1.1362 CC1(CC(CC(C1)(C)C)N)C PH015354 [0,1,0,1,0,0|1,0,0]=3 75 B11R1.1362 CC1(CC(CC(C1)(C)C)O)C R750905 [0,1,0,1,0,0|0,0,0]=2 76 B11R1.1362 CC1(CC(CC(N1)(C)C)N)C L161489 [0,1,0,1,0,0|1,0,0]=3 77 B11R1.1362 N1C(CC(CC1(C)C)O)(C)C S319686 [0,1,0,1,0,0|0,0,0]=2 78 B11R1.43 CC(C)CN1CCC(C1)CN CBR01867 [0,1,0,1,0,0|2,0,0]=4 79 B11R2.739 C1(CC2CC1C(C2)(C)C)O T258679 [0,0,0,2,0,0|0,0,0]=2 80 B11R2.739 CC1(CC2CC(=O)C1C2)C T245739 [0,0,0,2,0,0|0,0,2]=4 81 B11R2.845 CC(N)C1CC2CCC1C2 S179515 [0,0,0,2,0,0|2,0,0]=4 82 B11R2.411 CC(C)[C@@]12CC1C[C@@H](C2)O T276049 [0,0,0,2,0,0|2,0,0]=4 83 B7R0.5 C=C(CCC)C(C)C R289221 [1,0,0,0,1,0|1,0,1]=4 84 B7R0.5 CC(C)C(N)CCO BBO000682 [1,0,0,0,1,0|2,0,0]=4 85 B7R0.5 CCCC(C)C(C)O S433373 [1,0,0,0,1,0|2,0,0]=4 86 B7R0.6 CC(C)/C=C/C(C)C R289566 [1,0,0,0,1,0|0,0,2]=4 87 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [1,0,0,0,1,0|1,0,0]=3 88 B7R0.6 CC(C)CC[C@@H](C)N S408158 [1,0,0,0,1,0|1,0,0]=3 89 B7R0.6 CC(C)CNC(C)C CBR01340 [1,0,0,0,1,0|1,0,0]=3 90 B7R0.6 CC(C)CSC(C)C S547204 [1,0,0,0,1,0|1,0,0]=3 91 B7R0.6 CC(C)NNC(C)C S764884 [1,0,0,0,1,0|2,0,0]=4 92 B7R0.6 CN(C)CCN(C)C S745758 [1,0,0,0,1,0|2,0,0]=4 93 B9R0.48 CCOC(C)OCC(C)C CDS018832 [1,0,0,0,0,1|2,0,0]=4 94 B11R0.6 CC(C)CCCC(C)NC(C)C S654957 [0,0,0,0,0,2|2,0,0]=4 95 B11R0.85 CC(C)CCC(=O)CCC(C)C S704180 [0,0,0,0,0,2|0,0,2]=4 96 B11R0.85 CC(C)CCS(=O)CCC(C)C S369284 [0,0,0,0,0,2|1,0,1]=4 97 B11R0.85 CC(C)CC[Sn](=O)CCC(C)C S395730 [0,0,0,0,0,2|1,0,1]=4 98 B11R0.85 CC(C)COC(C)OCC(C)C CDS018833 [0,0,0,0,0,2|1,0,0]=3 99 B11R0.85 CC(C)OCC(O)COC(C)C S553220 [0,0,0,0,0,2|0,0,0]=2