0 B9R0.55 O=C(O)CCCCC(C)=O M10051384P [0,0,0,0,0,0|1,0,0]=1 1 B9R0.55 O=C(O)\C=C\C=C\C(O)=O M10190197P [0,0,0,0,0,0|0,0,4]=4 2 B9R0.55 O=C([O-])CCCCC([O-])=O M10158972P [0,0,0,0,0,0|0,0,2]=2 3 B8R0.7 C#CCCCCC(O)=O M10212111P [1,0,0,0,0,0|1,0,1]=3 4 B8R0.7 C=CCCCCC(O)=O M10027121P [1,0,0,0,0,0|1,0,0]=2 5 B8R0.7 O=C(Cl)CCCCCBr M10176911P [1,0,0,0,0,0|2,0,1]=4 6 B8R0.7 O=C(O)CCCCCN M10196151P [1,0,0,0,0,0|1,0,1]=3 7 B8R0.7 O=C(O)COCCCC M10044886P [1,0,0,0,0,0|2,0,1]=4 8 B8R0.7 O=C(O)COCCOC M10140131P [1,0,0,0,0,0|3,0,0]=4 9 B10R0.98 CC(OCCC(Cl)C(C)=O)=O M10120172P [0,1,0,0,0,0|3,0,0]=4 10 B10R0.98 N[C@@H](CSCC(O)=O)C(O)=O M10185445P [0,1,0,0,0,0|1,0,0]=2 11 B10R0.98 O=C(O)[C@@H](N)CSCC(O)=O M10252786P [0,1,0,0,0,0|1,0,0]=2 12 B10R1.113 O=C(C1CC(NCC1)=O)O M10185359P [0,0,0,1,0,0|2,0,0]=3 13 B10R1.113 O=C(C1CN(C)CCC1)O M10163850P [0,0,0,1,0,0|3,0,0]=4 14 B10R1.128 C[N+]1(C)[C@H](C(O)=O)CCC1 M11191474P [0,0,0,1,0,0|3,0,0]=4 15 B8R0.28 O=C(N)CCCC(N)=O M10036487P [0,0,0,0,1,0|2,0,0]=3 16 B8R0.28 O=C(O)CCCN(C)C M10436635P [0,0,0,0,1,0|3,0,0]=4 17 B8R0.28 O=C(O)COCC(O)=O M10003764P [0,0,0,0,1,0|1,0,0]=2 18 B8R0.28 O=C([O-])CNCC([O-])=O M10023295P [0,0,0,0,1,0|1,0,2]=4 19 B8R0.28 [NH2+]=C(N)SCCC(O)=O M10073898P [0,0,0,0,1,0|3,0,0]=4 20 B10R0.97 CC(C)CCCCCC(O)=O M10195776P [0,0,0,0,0,1|2,0,1]=4 21 B7R0.4 CC(CCCCBr)=O M10113189P [2,0,0,0,0,0|2,0,0]=4 22 B7R0.4 CCCCCC(Cl)=O M10005436P [2,0,0,0,0,0|1,0,1]=4 23 B7R0.4 O=C(O)CCCC#N M10239045P [2,0,0,0,0,0|1,0,1]=4 24 B7R0.4 O=C(O)CCCCO M10123275P [2,0,0,0,0,0|0,0,0]=2 25 B7R0.4 O=C(O)CCOCC M10062024P [2,0,0,0,0,0|1,0,1]=4 26 B7R0.4 O=C(O)CNCCN M10183221P [2,0,0,0,0,0|2,0,0]=4 27 B7R0.4 O=C(O)COCCC M10276951P [2,0,0,0,0,0|1,0,1]=4 28 B7R0.4 O=C([O-])CCCCO M10233260P [2,0,0,0,0,0|0,0,1]=3 29 B9R0.2 C=CCCCCCC(O)=O M10156973P [1,1,0,0,0,0|1,0,0]=3 30 B9R0.2 O=C(O)CCCCCCN M10378899P [1,1,0,0,0,0|1,0,1]=4 31 B9R0.2 O=C(O)CCCCCCO M10056977P [1,1,0,0,0,0|0,0,1]=3 32 B9R0.2 O=C(O)CCCCCOC M10246469P [1,1,0,0,0,0|0,0,1]=3 33 B9R0.46 O=C(OC)CCCCCBr M10129964P [1,1,0,0,0,0|1,0,1]=4 34 B9R0.46 O=C(OC)CCCCCO M10064340P [1,1,0,0,0,0|0,0,1]=3 35 B9R0.47 O=C(O)[C@@H](N)CCCCN M10073031P [1,1,0,0,0,0|1,0,1]=4 36 B9R0.47 O=C(O)[C@@H](N)CCCCN M10197723P [1,1,0,0,0,0|1,0,1]=4 37 B9R0.7 N[C@@H](CCC(N)=O)C(O)=O M10014819P [0,1,0,0,1,0|1,0,0]=3 38 B9R0.7 N[C@H](CCC(O)=O)C(O)=O M10005213P [0,1,0,0,1,0|0,0,0]=2 39 B9R0.7 O=C(O)CC[C@H](N)C(N)=O M10017277P [0,1,0,0,1,0|1,0,0]=3 40 B9R0.56 O=C(CCCS(=O)(N)=O)O M10804559P [0,1,0,0,1,0|1,0,1]=4 41 B11R0.29 N[C@@H](CCCNC(N)=N)C(O)=O M10441835P [0,1,0,0,0,1|2,0,0]=4 42 B11R0.29 N[C@@H](CCCNC(N)=N)C(O)=O M10445904P [0,1,0,0,0,1|2,0,0]=4 43 B11R0.29 N[C@@H](CCCNC(N)=O)C(O)=O M10279557P [0,1,0,0,0,1|1,0,0]=3 44 B11R0.199 O=S(CCCCS(=O)(O)=O)(O)=O M10199081P [0,2,0,0,0,0|2,0,0]=4 45 B11R0.150 O=C(O)[C@@H](N)CNC(C(O)=O)=O M10070553P [0,2,0,0,0,0|1,0,1]=4 46 B9R1.6 O=C(C1CCCCC1)O M10002681P [1,0,0,1,0,0|1,0,1]=4 47 B9R1.6 O=C(C1CCCCO1)O M10261099P [1,0,0,1,0,0|0,0,1]=3 48 B9R1.6 O=C(C1COCCC1)O M10012480P [1,0,0,1,0,0|2,0,0]=4 49 B9R1.6 O=C([C@H]1CNCCC1)O M11020814P [1,0,0,1,0,0|2,0,0]=4 50 B9R1.13 O=C(O)CC1COCC1 M10746626P [1,0,0,1,0,0|2,0,0]=4 51 B9R1.13 O=C(O)CC1OCCC1 M10043869P [1,0,0,1,0,0|0,0,1]=3 52 B9R1.13 O=C(O)C[C@@H]1NCCC1 M10330790P [1,0,0,1,0,0|1,0,1]=4 53 B9R1.13 O=C(O)C[C@@H]1NCCC1 M10879019P [1,0,0,1,0,0|1,0,1]=4 54 B9R1.13 O=C(O)C[C@H]1CNCC1 M10715094P [1,0,0,1,0,0|2,0,0]=4 55 B9R1.41 O=C([C@H]1N(C)CCC1)O M10011652P [1,0,0,1,0,0|2,0,0]=4 56 B9R1.35 O=C(C1CC(CC1)=O)O M10002671P [0,0,0,1,1,0|1,0,0]=3 57 B9R1.35 O=C([C@@H]1CCC(O1)=O)O M10170449P [0,0,0,1,1,0|0,0,0]=2 58 B9R1.35 O=C([C@H]1CCC(O1)=O)O M10271394P [0,0,0,1,1,0|0,0,0]=2 59 B11R1.178 O=C(C1=C(C(O)=O)CCC1)O M10051385P [0,0,0,1,0,1|0,0,1]=3 60 B11R1.178 O=C(C1N(C(C)=O)CSC1)O M10068128P [0,0,0,1,0,1|2,0,0]=4 61 B11R1.178 O=C([C@H]1N(C(C)=O)CSC1)O M10275997P [0,0,0,1,0,1|2,0,0]=4 62 B11R1.178 O=C([C@H]1[C@H](C(O)=O)CCC1)O M10031137P [0,0,0,1,0,1|0,0,0]=2 63 B11R1.175 O=C(C1CC(C(O)=O)CC1)O M10059634P [0,1,0,1,0,0|0,0,0]=2 64 B7R0.6 CC(CCC([O-])=O)=O M10183682P [0,0,0,0,2,0|1,0,1]=4 65 B7R0.6 O=C(C)CCC([O-])=O M10015062P [0,0,0,0,2,0|1,0,1]=4 66 B7R0.6 O=C([O-])CCC([O-])=O M10041518P [0,0,0,0,2,0|0,0,2]=4 67 B7R0.6 O=C([O-])CCC([O-])=O M10384426P [0,0,0,0,2,0|0,0,2]=4 68 B11R0.30 O=C(O)CCCCCNC(N)=N M10095274P [0,0,0,0,0,2|2,0,0]=4 69 B11R0.30 O=C(O)CC\C=C\CCC(O)=O M10252304P [0,0,0,0,0,2|0,0,0]=2 70 B11R0.30 O=C(O)COCCOCC(O)=O M10179034P [0,0,0,0,0,2|0,0,0]=2