0 B17R0.43 CCCCCCCCCCCCC/C=C/C(=O)O CDS000103 [0,0,0,0,0,0|0,0,2]=2 1 B17R0.43 CCCCCCCCCCCCCCCC(=O)C S762911 [0,0,0,0,0,0|1,0,0]=1 2 B17R0.43 CCCCCCCCCCCCCCCC(=O)O S833266 [0,0,0,0,0,0|0,0,0]=0 3 B17R0.43 CCCCCCCCCCCCCCNC(=O)N S811866 [0,0,0,0,0,0|2,0,0]=2 4 B17R0.43 CCCCCCCCCCCCSCCC(=O)N S28291 [0,0,0,0,0,0|2,0,0]=2 5 B17R0.43 CCCCCCCCCCCCSCCC(=O)N S43193 [0,0,0,0,0,0|2,0,0]=2 6 B17R0.43 CCCCCCCCCCCCSCCC(=O)O S537306 [0,0,0,0,0,0|1,0,0]=1 7 B17R0.43 CCCCCCCCSCCCCCCC(=O)O R395536 [0,0,0,0,0,0|1,0,0]=1 8 B17R0.43 CCCCSCCCCCCCCCCC(=O)O S537659 [0,0,0,0,0,0|1,0,0]=1 9 B16R0.274 CCCCCCCCCCCCCCB(O)O S831565 [1,0,0,0,0,0|1,0,1]=3 10 B16R0.274 CCCCCCCCCCCCCCC(=N)N PH012197 [1,0,0,0,0,0|2,0,0]=3 11 B16R0.274 CCCCCCCCCCCCOCC(=O)O S233773 [1,0,0,0,0,0|1,0,0]=2 12 B16R0.274 CCCCCCCCCCCCSCC(=O)O S233471 [1,0,0,0,0,0|1,0,0]=2 13 B16R0.303 CCCCCCCCCCCCCC#CCO PH007957 [1,0,0,0,0,0|0,0,3]=4 14 B16R0.303 CCCCCCCCCCCCNCCCC PH008445 [1,0,0,0,0,0|2,0,1]=4 15 B16R0.303 CCCCCCCCCCCCNCCCN PH000051 [1,0,0,0,0,0|2,0,1]=4 16 B16R0.303 CCCCCCCCCCCCOCCC#N S383473 [1,0,0,0,0,0|2,0,1]=4 17 B16R0.303 CCCCCCCCCCCCOCCCN S392081 [1,0,0,0,0,0|2,0,1]=4 18 B16R0.303 CCCCCCCCCCCCSCCC#N PH006177 [1,0,0,0,0,0|2,0,1]=4 19 B16R0.303 CCCCCCCCCCCCSCCCC S840947 [1,0,0,0,0,0|2,0,1]=4 20 B16R0.303 CCCCCCCCCCCCSCCCCl S840939 [1,0,0,0,0,0|2,0,1]=4 21 B16R0.303 CCCCCCCCCCCCSCCCN S403563 [1,0,0,0,0,0|2,0,1]=4 22 B16R0.303 CCCCCCCCCCCCSCCCO S572314 [1,0,0,0,0,0|1,0,1]=3 23 B18R0.171 CCCCCCCCCCCCCCCC(=O)CC S540188 [0,1,0,0,0,0|1,0,0]=2 24 B18R0.171 CCCCCCCCCCCCCCCC(=O)NN S628476 [0,1,0,0,0,0|1,0,0]=2 25 B18R0.171 CCCCCCCCCCCCCCNC(=O)CCl S383708 [0,1,0,0,0,0|2,0,0]=3 26 B18R0.171 CCCCCCCCCCCCNCCC(=O)OC PH005282 [0,1,0,0,0,0|1,0,0]=2 27 B18R0.174 CCCCCCCCCCCCCCC(C)C(=O)O PH010298 [0,1,0,0,0,0|0,0,0]=1 28 B18R0.176 CCCCCCCCCCCCCCCCC(=O)[O-] R580686 [0,1,0,0,0,0|0,0,1]=2 29 B18R0.176 CCCCCCCCCCCCSCCCC(=O)O S233501 [0,1,0,0,0,0|0,0,0]=1 30 B18R0.176 CCCCCCCCCCCCSCCCC(=O)O S605379 [0,1,0,0,0,0|0,0,0]=1 31 B18R0.182 CCCCCCCCCCCCCCOS(=O)(=O)C S672580 [0,1,0,0,0,0|2,0,1]=4 32 B18R0.220 CCCCCCCCCCCCCC(=O)NC(=O)N S821071 [0,1,0,0,0,0|2,0,1]=4 33 B18R0.17430 C=CCCCCCCCCC(=O)CCCCC(=O)O S870471 [0,1,0,0,0,0|0,0,3]=4 34 B18R1.13791 O=C1CCCCCCCCCCOCCCCO1 CDS009933 [0,0,0,1,0,0|1,0,0]=2 35 B15R0.70 C=CCOCCCCCCCCCCCC PH008626 [2,0,0,0,0,0|1,0,1]=4 36 B15R0.70 CCCCCCCCCCCCCC[Hg]Br S835137 [2,0,0,0,0,0|2,0,0]=4 37 B15R0.70 CCCCCCCCCCCCCC[Hg]Cl S572527 [2,0,0,0,0,0|2,0,0]=4 38 B15R0.164 CCCCCCCCCCCCOC(=O)N PH007036 [2,0,0,0,0,0|2,0,0]=4 39 B15R0.164 CCCCCCCCCCSCCC(=O)O R397288 [2,0,0,0,0,0|1,0,0]=3 40 B17R0.195 C=CC(=O)OCCCCCCCCCCCCC CDS010544 [1,1,0,0,0,0|2,0,0]=4 41 B17R0.195 CCCCCCCCCCCCCCC(N)CO R737488 [1,1,0,0,0,0|1,0,1]=4 42 B17R0.195 CCCCCCCCCCCCCNC(=O)CCl S383457 [1,1,0,0,0,0|2,0,0]=4 43 B17R0.14363 CCC(=O)CCCCCCCCCCCC(=O)O S875120 [1,1,0,0,0,0|0,0,1]=3 44 B17R0.117 CCCCCCCCCCCCCCCCNC S595799 [1,1,0,0,0,0|1,0,1]=4 45 B17R0.117 CCCCCCCCCCCCCCCC[Hg]Br S835145 [1,1,0,0,0,0|1,0,1]=4 46 B17R0.117 CCCCCCCCCCCCCCNCCN PH000759 [1,1,0,0,0,0|1,0,1]=4 47 B19R0.38259 CCCC[N+](C)(C)CCCCCCCCCCC(=O)O R226548 [0,2,0,0,0,0|1,0,0]=3 48 B19R0.182 CCCCCCCCCCCCNCCC(=O)OCC S553638 [0,2,0,0,0,0|1,0,0]=3 49 B19R0.25812 CCCCCCCCCCCCCCC(C)(C)C(=O)O PH001487 [0,2,0,0,0,0|0,0,0]=2 50 B19R0.35 CCCCCCCCCCCCCCC(C)NC(=O)C S27155 [0,2,0,0,0,0|1,0,0]=3 51 B19R0.149 CCCCC/C=C/C/C=C/CCCCCCCC(=O)O S573027 [0,2,0,0,0,0|0,0,2]=4 52 B19R0.149 CCCCCCCC/C=C\CCCCCCCC(=O)O CDS003411 [0,2,0,0,0,0|0,0,0]=2 53 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)O CDS003412 [0,2,0,0,0,0|0,0,0]=2 54 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)O S825972 [0,2,0,0,0,0|0,0,0]=2 55 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)O S825980 [0,2,0,0,0,0|0,0,0]=2 56 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] CDS003888 [0,2,0,0,0,0|0,0,1]=3 57 B19R0.149 CCCCCCCCCCCCCCCCCC(=O)[O-] S836826 [0,2,0,0,0,0|0,0,1]=3 58 B19R0.149 CCCCCCCCCCCCCCCCCC(=S)N S553670 [0,2,0,0,0,0|1,1,0]=4 59 B19R0.149 CCCCCCCCCCCCCCCCCC(C)O S454699 [0,2,0,0,0,0|1,0,1]=4 60 B19R0.149 CCCCCCCCCCCCCCCCNC(=O)N S810681 [0,2,0,0,0,0|1,0,0]=3 61 B19R0.149 CCCCCCCCCCCCCCCCSC(=O)C S387207 [0,2,0,0,0,0|1,0,0]=3 62 B19R0.157 CCCCCCCCCCCCCC(=O)NCC(=O)O CDS007442 [0,2,0,0,0,0|0,0,1]=3 63 B19R0.157 CCCCCCCCCCCCOC(=O)CCC(=O)O S568503 [0,2,0,0,0,0|0,0,1]=3 64 B19R0.3102 CCCCCCCCCCCCCCCCP(=O)(C)C S254150 [0,2,0,0,0,0|2,0,0]=4 65 B19R0.3102 CCCCCCCCCCCCCCCCS(=O)(=O)[O-] S605018 [0,2,0,0,0,0|1,0,1]=4 66 B19R0.23236 C=CCCCCCCCCC(=O)CCCCCC(=O)O S870706 [0,2,0,0,0,0|0,0,2]=4 67 B19R0.18064 CCCCCCCCCCCCS(=O)(=O)CCC(=O)O S233439 [0,2,0,0,0,0|1,0,0]=3 68 B17R1.444 O=C1CCCCCCCCCCCCCC1O S566039 [1,0,0,1,0,0|1,0,0]=3