0 B15R0.164 CCCC/C=C\CCCCCCOC(=O)C R751197 [0,0,0,0,0,0|2,0,2]=4 1 B15R0.164 CCCCCCCCCCC/C=C/C(=O)C PH008562 [0,0,0,0,0,0|1,0,2]=3 2 B15R0.164 CCCCCCCCCCCCOC(=O)N PH007036 [0,0,0,0,0,0|2,0,0]=2 3 B15R0.164 CCCCCCCCCCCNCC(C)O L305669 [0,0,0,0,0,0|2,0,1]=3 4 B15R0.164 CCCCCCCCCCSCCC(=O)O R397288 [0,0,0,0,0,0|1,0,0]=1 5 B14R0.392 CCCCCCCCCCCCCC#N S566004 [1,0,0,0,0,0|1,0,1]=3 6 B14R0.392 CCCCCCCCCCCCSC#N S517496 [1,0,0,0,0,0|2,0,1]=4 7 B14R0.392 CCCCCCCCCCCOCCO CDS018221 [1,0,0,0,0,0|1,0,1]=3 8 B14R0.392 CCCCCCCCCCOCCC#N PH003688 [1,0,0,0,0,0|2,0,1]=4 9 B14R0.392 CCCCCCCOCCCCCCC S565717 [1,0,0,0,0,0|2,0,1]=4 10 B14R0.392 CCCCCCCSCCCCCCC S413135 [1,0,0,0,0,0|2,0,1]=4 11 B14R0.394 CC(=O)NCCCCCCCCCCN S236241 [1,0,0,0,0,0|3,0,0]=4 12 B14R0.394 CCCCCCCCCCCCC(=N)N PH011812 [1,0,0,0,0,0|2,0,0]=3 13 B14R0.394 CCCCCCCCCCCCC(=O)N S563005 [1,0,0,0,0,0|1,0,0]=2 14 B14R0.394 CCCCCCCCCCCSC(=N)N PH011950 [1,0,0,0,0,0|3,0,0]=4 15 B14R0.394 N#CCCCCCCCCCCC(=O)O R277878 [1,0,0,0,0,0|1,0,1]=3 16 B16R0.221 CCCCCCCCCCCCCC(=O)NN PH003665 [0,1,0,0,0,0|1,0,0]=2 17 B16R0.221 CCCCCCCCCCCCCC(N)CO R738093 [0,1,0,0,0,0|1,0,1]=3 18 B16R0.221 CCCCCCCCCCCCNC(=O)CC R343285 [0,1,0,0,0,0|2,0,0]=3 19 B16R0.221 CCCCCCCCCCCCNC(=O)CCl S383287 [0,1,0,0,0,0|2,0,0]=3 20 B16R0.221 CCCCCCCCCCCCOC(=O)CBr PH003659 [0,1,0,0,0,0|2,0,0]=3 21 B16R0.221 CCCCCCCCCCCCOC(=O)CN PH014175 [0,1,0,0,0,0|2,0,0]=3 22 B16R0.221 CCCCCCCCCCCCOC(=O)CS S559288 [0,1,0,0,0,0|1,1,0]=3 23 B16R0.274 CCCCCCCC/C=C/CCCOC(=O)C CDS011407 [0,1,0,0,0,0|1,0,2]=4 24 B16R0.274 CCCCCCCCCCCC=NNC(=O)C S903272 [0,1,0,0,0,0|2,0,1]=4 25 B16R0.274 CCCCCCCCCCCCCCB(O)O S831565 [0,1,0,0,0,0|1,0,1]=3 26 B16R0.274 CCCCCCCCCCCCCCC(=N)N PH012197 [0,1,0,0,0,0|2,0,0]=3 27 B16R0.274 CCCCCCCCCCCCOCC(=O)O S233773 [0,1,0,0,0,0|0,0,0]=1 28 B16R0.274 CCCCCCCCCCCCSCC(=O)O S233471 [0,1,0,0,0,0|0,0,0]=1 29 B16R0.302 CCCCCCCCCCCC(=O)NC(=O)N S821063 [0,1,0,0,0,0|2,0,1]=4 30 B16R0.1188 CCCCCCCCCCCCNP(=O)(O)O PH012137 [0,1,0,0,0,0|2,0,0]=3 31 B16R0.1188 CCCCCCCCCCCCOP(=O)(O)O CDS001542 [0,1,0,0,0,0|2,0,0]=3 32 B16R0.1188 CCCCCCCCCCCCOP(=O)([O-])[O-] CDS000572 [0,1,0,0,0,0|2,0,1]=4 33 B16R0.1188 CCCCCCCCCCCCOS(=O)(=O)C S672564 [0,1,0,0,0,0|2,0,1]=4 34 B16R0.3183 CCCCCCCCCOC(=S)SCC(=O)O PH005438 [0,1,0,0,0,0|2,0,1]=4 35 B16R0.3288 N=C(N)SCCCCCCCCCCC(=O)O S510556 [0,1,0,0,0,0|2,0,1]=4 36 B16R0.3288 NC(=O)CCCCCCCCCCC[N+](=O)[O-] T152382 [0,1,0,0,0,0|3,0,0]=4 37 B16R1.18167 CC(=O)CC1CCCCCCCCCCC1 R395730 [0,0,0,1,0,0|1,0,0]=2 38 B13R0.336 CCCCCCCCCCCCC#N S450065 [2,0,0,0,0,0|1,0,1]=4 39 B13R0.336 CCCCCCCCCCNCCN PH000736 [2,0,0,0,0,0|2,0,0]=4 40 B13R0.336 OCCCCCCCCCCCCCl PH008321 [2,0,0,0,0,0|1,0,0]=3 41 B13R0.54 CCCCCCCCCCOC(=O)C S359947 [2,0,0,0,0,0|2,0,0]=4 42 B13R0.54 CCCCCCCCCNCC(=O)O PH014167 [2,0,0,0,0,0|1,0,0]=3 43 B13R0.54 CCCCCCCCOCCC(=O)O S530719 [2,0,0,0,0,0|1,0,0]=3 44 B13R0.54 CCCCCCCCSCCC(=O)O S233579 [2,0,0,0,0,0|1,0,0]=3 45 B13R0.54 CCCCSCCCCCCC(=O)O R397334 [2,0,0,0,0,0|1,0,0]=3 46 B15R0.70 C=CCOCCCCCCCCCCCC PH008626 [1,1,0,0,0,0|1,0,0]=3 47 B15R0.70 CCCCCCCCCCCCCC[Hg]Br S835137 [1,1,0,0,0,0|1,0,1]=4 48 B15R0.70 CCCCCCCCCCCCCC[Hg]Cl S572527 [1,1,0,0,0,0|1,0,1]=4 49 B15R0.133 CCCCCCCC(N)CCCCCCC S540234 [1,1,0,0,0,0|1,0,1]=4 50 B15R0.111 CCOC(=O)CCCCCCCCC(=O)O S516155 [1,1,0,0,0,0|1,0,1]=4 51 B15R0.193 NCCCCCC(=O)CCCCCC(=O)O S869929 [1,1,0,0,0,0|1,0,1]=4 52 B15R0.193 NCCCCCC(=O)CCCCCC(=O)O S872393 [1,1,0,0,0,0|1,0,1]=4 53 B15R0.252 CCCCCCCCCCCCS(=O)(=O)Cl CDS001450 [1,1,0,0,0,0|1,0,1]=4 54 B17R0.195 C=CC(=O)OCCCCCCCCCCCCC CDS010544 [0,2,0,0,0,0|1,0,0]=3 55 B17R0.195 CCCCCCCCCCCCCCC(N)CO R737488 [0,2,0,0,0,0|1,0,1]=4 56 B17R0.195 CCCCCCCCCCCCCNC(=O)CCl S383457 [0,2,0,0,0,0|1,0,0]=3 57 B17R0.250 CCCCCCCCCCCCCC(=O)CCC S543926 [0,2,0,0,0,0|1,0,0]=3 58 B17R0.250 CCCCCCCCCCCCCC(=O)NCC R425567 [0,2,0,0,0,0|1,0,0]=3 59 B17R0.250 CCCCCCCCCCCCNC(=O)CCC R343277 [0,2,0,0,0,0|2,0,0]=4 60 B17R0.250 CCCCCCCCCCCCOC(=O)CCS S600423 [0,2,0,0,0,0|1,1,0]=4 61 B17R0.14245 CCCCCCCCCCCCCC(=O)N(C)C S347388 [0,2,0,0,0,0|1,0,0]=3 62 B17R0.14245 CCCCCCCCCCCCNC(=O)C(C)C R343676 [0,2,0,0,0,0|2,0,0]=4 63 B17R0.14363 CCC(=O)CCCCCCCCCCCC(=O)O S875120 [0,2,0,0,0,0|0,0,0]=2 64 B17R0.14367 CCCCCCCCCCCCCS(=O)(=O)OC R582530 [0,2,0,0,0,0|1,0,0]=3 65 B17R0.43 CCCCCCCCCCCCC/C=C/C(=O)O CDS000103 [0,2,0,0,0,0|0,0,0]=2 66 B17R0.43 CCCCCCCCCCCCCCCC(=O)C S762911 [0,2,0,0,0,0|1,0,0]=3 67 B17R0.43 CCCCCCCCCCCCCCCC(=O)O S833266 [0,2,0,0,0,0|0,0,0]=2 68 B17R0.43 CCCCCCCCCCCCCCNC(=O)N S811866 [0,2,0,0,0,0|1,0,0]=3 69 B17R0.43 CCCCCCCCCCCCSCCC(=O)N S28291 [0,2,0,0,0,0|1,0,0]=3 70 B17R0.43 CCCCCCCCCCCCSCCC(=O)N S43193 [0,2,0,0,0,0|1,0,0]=3 71 B17R0.43 CCCCCCCCCCCCSCCC(=O)O S537306 [0,2,0,0,0,0|0,0,0]=2 72 B17R0.43 CCCCCCCCSCCCCCCC(=O)O R395536 [0,2,0,0,0,0|0,0,0]=2 73 B17R0.43 CCCCSCCCCCCCCCCC(=O)O S537659 [0,2,0,0,0,0|0,0,0]=2 74 B17R0.197 CCCCCCCCCCCCSCC(C)(C)O S568163 [0,2,0,0,0,0|1,0,1]=4 75 B17R0.1713 NC(=O)CCCCCCCCCCCCC(=O)N PH005511 [0,2,0,0,0,0|1,0,1]=4 76 B15R1.9036 CC(=O)C1CCCCCCCCCCC1 R395722 [1,0,0,1,0,0|1,0,0]=3 77 B15R1.9036 O=C(O)C1=CCCCCCCCCCC1 T254339 [1,0,0,1,0,0|0,0,2]=4 78 B17R1.444 O=C1CCCCCCCCCCCCCC1O S566039 [0,1,0,1,0,0|0,0,0]=2 79 B17R1.11298 O=C1CCCC=CCCCCCCCCCC1 CDS000484 [0,1,0,1,0,0|1,0,1]=4 80 B17R1.23822 COC(=O)C1CCCCCCCCCCC1O T288837 [0,1,0,1,0,0|1,0,0]=3 81 B17R1.29093 CCCCCCCCCCCCOCC1CO1 S413658 [0,1,0,1,0,0|1,0,1]=4 82 B17R2.38932 O=C1C=C2CCCCCCCCCC(C1)C2 T276448 [0,0,0,2,0,0|1,0,1]=4 83 B17R2.38932 [C@@H]12CCCCCCCCC[C@H](C1)CC(=O)C2 T296716 [0,0,0,2,0,0|1,0,0]=3 84 B17R2.38932 [C@H]12CCCCCCCCC[C@H](C1)CC(=C)C2 T244988 [0,0,0,2,0,0|2,0,0]=4 85 B17R2.38932 [C@H]12CCCCCCCCC[C@H](C1)CC(=O)C2 T292419 [0,0,0,2,0,0|1,0,0]=3 86 B17R2.38932 [C@H]12CCCCCCCCC[C@H](C1)CC(C2)O T293156 [0,0,0,2,0,0|1,0,1]=4 87 B17R2.248 CC(=O)OC1CCCCC1C2CCCCC2 S947229 [0,0,0,2,0,0|2,0,0]=4