0 B8R0.23 C=C(NC(C)=O)C(O)=O M10074141P [0,0,0,0,0,0|3,0,1]=4 1 B8R0.23 CC(C)CC(O)C(O)=O M10012348P [0,0,0,0,0,0|3,0,1]=4 2 B8R0.23 CC(C)C[C@H](O)C(O)=O M10126214P [0,0,0,0,0,0|3,0,1]=4 3 B8R0.23 NC(CC([O-])=O)C([O-])=O M10131058P [0,0,0,0,0,0|1,0,1]=2 4 B8R0.23 N[C@@H](CC(O)=O)C([O-])=O M12276677P [0,0,0,0,0,0|1,0,1]=2 5 B8R0.23 O=C(O)C(S)CC(O)=O M10000758P [0,0,0,0,0,0|2,0,0]=2 6 B8R0.23 O=C(O)[C@@H](N)CS(C)=O M10096739P [0,0,0,0,0,0|2,0,0]=2 7 B8R0.23 O=C([O-])CC(N)C(O)=O M10023113P [0,0,0,0,0,0|1,0,0]=1 8 B8R0.23 O=C([O-])[C@@H](N)CC(O)=O M10238865P [0,0,0,0,0,0|1,0,1]=2 9 B8R0.23 O=C([O-])[C@@H](N)CC([O-])=O M10026968P [0,0,0,0,0,0|1,0,1]=2 10 B8R0.23 O=C([O-])[C@@H](N)CC([O-])=O M10057709P [0,0,0,0,0,0|1,0,1]=2 11 B7R0.5 C#CC[C@H](N)C(O)=O M10179000P [1,0,0,0,0,0|1,0,1]=3 12 B7R0.5 C=CC[C@@H](N)C(O)=O M10668722P [1,0,0,0,0,0|1,0,0]=2 13 B7R0.5 C=CC[C@H](N)C(O)=O M10826425P [1,0,0,0,0,0|1,0,0]=2 14 B7R0.5 CCCC(Br)C(O)=O M10014810P [1,0,0,0,0,0|2,0,1]=4 15 B7R0.5 CCCC(C)C(O)=O M10209692P [1,0,0,0,0,0|2,0,1]=4 16 B7R0.5 O=C(O)C(Cl)COC M10045189P [1,0,0,0,0,0|3,0,0]=4 17 B7R0.5 O=C(O)C(F)CCN M10193859P [1,0,0,0,0,0|1,0,1]=3 18 B7R0.5 O=C(O)C(N)CCN M10024859P [1,0,0,0,0,0|0,0,1]=2 19 B7R0.5 O=C(O)[C@@H](N)COC M10217767P [1,0,0,0,0,0|2,0,0]=3 20 B7R0.5 O=C(O)[C@@H](N)COC M10861260P [1,0,0,0,0,0|2,0,0]=3 21 B7R0.5 O=C(O)[C@H](N)COC M10505436P [1,0,0,0,0,0|2,0,0]=3 22 B7R0.5 O=C(O)[C@H](N)COC M10505437P [1,0,0,0,0,0|2,0,0]=3 23 B7R0.6 CC(CCC([O-])=O)=O M10183682P [1,0,0,0,0,0|1,0,1]=3 24 B7R0.6 C[S+](CCC(O)=O)C M10062116P [1,0,0,0,0,0|3,0,0]=4 25 B7R0.6 O=C(C)CCC([O-])=O M10015062P [1,0,0,0,0,0|1,0,1]=3 26 B7R0.6 O=C(O)CCN(C)C M10133339P [1,0,0,0,0,0|3,0,0]=4 27 B7R0.6 O=C(O)\C=C/C(N)=O M10014102P [1,0,0,0,0,0|0,0,2]=3 28 B7R0.6 O=C(O)\C=C/C([O-])=O M10251006P [1,0,0,0,0,0|1,0,2]=4 29 B7R0.6 O=C([O-])CCC([O-])=O M10041518P [1,0,0,0,0,0|1,0,1]=3 30 B7R0.6 O=C([O-])CCC([O-])=O M10384426P [1,0,0,0,0,0|1,0,1]=3 31 B7R0.6 O=C([O-])\C=C/C(O)=O M10018448P [1,0,0,0,0,0|1,0,2]=4 32 B9R0.39 O=C(O)[C@@H](NC(C)=O)CS M10016257P [0,1,0,0,0,0|3,0,0]=4 33 B9R0.42 O=C(O)C(CC(OC)=O)=C M10103997P [0,1,0,0,0,0|2,0,1]=4 34 B9R0.79 CC(C)[C@@H](O)[C@H](N)C(O)=O M10112428P [0,1,0,0,0,0|2,0,1]=4 35 B9R0.79 CC(C)[C@H](O)[C@@H](N)C(O)=O M10512441P [0,1,0,0,0,0|2,0,1]=4 36 B9R0.79 CC(O)[C@H](C)[C@H](N)C(O)=O M10955521P [0,1,0,0,0,0|1,0,2]=4 37 B9R0.79 N[C@@H]([C@@H](C)C(O)C)C(O)=O M10282294P [0,1,0,0,0,0|1,0,2]=4 38 B9R0.79 O=C(O)[C@@H](Br)[C@@H](Br)C(O)=O M10015757P [0,1,0,0,0,0|2,0,0]=3 39 B9R0.79 O=C(O)[C@@H](S)[C@@H](S)C(O)=O M11185553P [0,1,0,0,0,0|2,0,0]=3 40 B9R0.79 O[C@@H]([C@@H](C(O)=O)O)C(O)=O M10424657P [0,1,0,0,0,0|2,0,0]=3 41 B9R0.79 O[C@H]([C@H](C(O)=O)O)C(O)=O M10723561P [0,1,0,0,0,0|2,0,0]=3 42 B9R1.35 N[C@@H]1C=C[C@H](C(O)=O)C1 M10732338P [0,0,0,1,0,0|2,0,1]=4 43 B9R1.35 N[C@H]1C=C[C@@H](C(O)=O)C1 M10732337P [0,0,0,1,0,0|2,0,1]=4 44 B9R1.35 N[C@H]1C=C[C@@H](C(O)=O)C1 M10737963P [0,0,0,1,0,0|2,0,1]=4 45 B9R1.35 O=C(C1CC(CC1)=O)O M10002671P [0,0,0,1,0,0|2,0,0]=3 46 B9R1.35 O=C([C@@H]1CCC(O1)=O)O M10170449P [0,0,0,1,0,0|3,0,0]=4 47 B9R1.35 O=C([C@@H]1NC[C@@H](O)C1)O M10758337P [0,0,0,1,0,0|1,0,2]=4 48 B9R1.35 O=C([C@@H]1NC[C@H](O)C1)O M10467856P [0,0,0,1,0,0|1,0,2]=4 49 B9R1.35 O=C([C@H]1CCC(O1)=O)O M10271394P [0,0,0,1,0,0|3,0,0]=4 50 B9R1.35 O=C([C@H]1N=C(N)SC1)O M10145903P [0,0,0,1,0,0|2,1,0]=4 51 B7R0.16 CC(C(N)C(O)=O)=O M10092972P [0,0,0,0,1,0|1,0,0]=2 52 B7R0.16 CC(C)[C@@H](N)C(N)=O M10736332P [0,0,0,0,1,0|2,0,1]=4 53 B7R0.16 O=C(O)C(C)C(O)=O M10012870P [0,0,0,0,1,0|2,0,0]=3 54 B7R0.16 O=C(O)C(O)C(O)=O M10001299P [0,0,0,0,1,0|2,0,0]=3 55 B9R0.7 CC(C)CC[C@@H](N)C(O)=O M10747756P [0,0,0,0,0,1|2,0,1]=4 56 B9R0.7 CC(C)CC[C@H](N)C(O)=O M10215341P [0,0,0,0,0,1|2,0,1]=4 57 B9R0.7 N[C@@H](CCC(N)=O)C(O)=O M10014819P [0,0,0,0,0,1|0,0,0]=1 58 B9R0.7 N[C@H](CCC(O)=O)C(O)=O M10005213P [0,0,0,0,0,1|1,0,0]=2 59 B9R0.7 O=C(O)CC[C@H](N)C(N)=O M10017277P [0,0,0,0,0,1|2,0,0]=3 60 B9R0.53 CC(C)CC(N)CC(O)=O M10056453P [0,0,0,0,0,1|2,0,1]=4 61 B6R0.2 CC(N)CC(O)=O M10187780P [2,0,0,0,0,0|1,0,1]=4 62 B6R0.2 CC(O)CC([O-])=O M10005658P [2,0,0,0,0,0|2,0,0]=4 63 B6R0.2 C[C@@H](O)CC(O)=O M10016803P [2,0,0,0,0,0|2,0,0]=4 64 B6R0.2 C[C@@H](O)CC([O-])=O M10125260P [2,0,0,0,0,0|2,0,0]=4 65 B6R0.2 C[C@H](N)CC(O)=O M10057573P [2,0,0,0,0,0|1,0,1]=4 66 B6R0.2 C[C@H](N)CC(O)=O M10302309P [2,0,0,0,0,0|1,0,1]=4 67 B6R0.2 C[C@H](O)CC(O)=O M10084600P [2,0,0,0,0,0|2,0,0]=4 68 B6R0.2 O=C(N)CC(N)=N M10224228P [2,0,0,0,0,0|1,0,1]=4 69 B6R0.4 C#CCCC(O)=O M10083651P [2,0,0,0,0,0|1,0,1]=4 70 B6R0.4 C=CCCC(Cl)=O M10240332P [2,0,0,0,0,0|2,0,0]=4 71 B6R0.4 CC(CCC=C)=O M10003621P [2,0,0,0,0,0|2,0,0]=4 72 B6R0.4 O=C(N)NCCO M10039744P [2,0,0,0,0,0|1,0,1]=4 73 B6R0.4 O=C(O)CCC#N M10140304P [2,0,0,0,0,0|0,0,2]=4 74 B6R0.4 O=C(O)CCCCl M10016891P [2,0,0,0,0,0|1,0,1]=4 75 B6R0.4 O=C(O)CCOC M10045190P [2,0,0,0,0,0|2,0,0]=4 76 B6R0.4 O=C(O)CCSC M10017612P [2,0,0,0,0,0|2,0,0]=4 77 B6R0.4 O=CCC[N+]([O-])=O M10302523P [2,0,0,0,0,0|1,0,1]=4 78 B6R0.3 N[C@@H](CS)C(O)=O M10201100P [2,0,0,0,0,0|0,1,0]=3 79 B6R0.3 N[C@H](CS)C(O)=O M10832565P [2,0,0,0,0,0|0,1,0]=3 80 B6R0.3 O=C(O)C(N)CS M10631134P [2,0,0,0,0,0|0,1,0]=3 81 B6R0.3 O=C(O)C(O)CCl M10035208P [2,0,0,0,0,0|2,0,0]=4 82 B6R0.3 O=C(O)[C@@H](N)CCl M10187309P [2,0,0,0,0,0|1,0,0]=3 83 B8R0.3 CCC[C@H](N)C(OC)=O M10289219P [1,1,0,0,0,0|1,0,1]=4 84 B8R0.8 O=C(O)[C@@H](N)CCCN M10000749P [1,1,0,0,0,0|0,0,1]=3 85 B8R0.8 O=C(O)[C@@H](N)CCCN M10312953P [1,1,0,0,0,0|0,0,1]=3 86 B8R0.12 C=CC[C@@](C)(N)C(O)=O M10630880P [1,1,0,0,0,0|1,0,0]=3 87 B8R0.9 CC(CCC(OC)=O)=O M10016714P [1,1,0,0,0,0|1,0,0]=3 88 B8R0.9 O=C(O)CCC(CN)=O M10003359P [1,1,0,0,0,0|0,0,0]=2 89 B8R0.9 O=C(OC)CCC(Cl)=O M10031630P [1,1,0,0,0,0|1,0,0]=3 90 B8R0.29 O=C(O)CCS(=O)(C)=O M10017606P [1,1,0,0,0,0|2,0,0]=4 91 B8R0.29 O=C(O)CCS(=O)(N)=O M10136857P [1,1,0,0,0,0|1,0,0]=3 92 B10R0.43 O=C(O)C(C)(C)CCC(O)=O M10018273P [0,1,0,0,0,1|2,0,0]=4 93 B10R0.82 O=C(O)[C@@H](N)CC[C@@H](O)CN M12277882P [0,1,0,0,0,1|0,0,2]=4 94 B10R0.92 O=C(O)[C@@H](N)CCS(=N)(C)=O M10139835P [0,1,0,0,0,1|1,0,1]=4 95 B10R0.44 O=C(O)CC(C)CC(OC)=O M10196883P [0,1,0,0,0,1|2,0,0]=4 96 B10R0.141 O=C(O)CC(C)(C)C(OC)=O M10218825P [0,2,0,0,0,0|2,0,0]=4 97 B10R0.46 O=C(OC)[C@H](O)CC(OC)=O M10439509P [0,2,0,0,0,0|2,0,0]=4 98 B8R1.18 O=C1NC(CN1C)=O M10016204P [1,0,0,1,0,0|2,0,0]=4 99 B8R1.7 O=C(C1CNCC1)O M10088532P [1,0,0,1,0,0|1,0,1]=4 100 B8R1.7 O=C(C1CNCC1)O M10307067P [1,0,0,1,0,0|1,0,1]=4 101 B8R1.7 O=C([C@@H]1NCC=C1)O M10302447P [1,0,0,1,0,0|1,0,1]=4 102 B8R1.23 O=C(C1CC(N1)=O)O M10633721P [1,0,0,1,0,0|0,0,0]=2 103 B8R1.78 O=C(C1(N)CCC1)O M10174204P [1,0,0,1,0,0|1,0,1]=4 104 B8R1.78 O=C(C1(N)CCC1)O M10633940P [1,0,0,1,0,0|1,0,1]=4 105 B8R1.3 O=C1CCC(C)=NN1 M10069197P [1,0,0,1,0,0|2,0,0]=4 106 B8R1.3 O=C1CNC(CN1)=O M10003356P [1,0,0,1,0,0|2,0,0]=4 107 B10R1.349 O=C([C@H]1C[C@H](C(O)=O)C1)O M10105434P [0,0,0,1,0,1|2,0,0]=4 108 B10R1.14 O=C(C1CC(CC1)=O)OC M10218340P [0,1,0,1,0,0|2,0,0]=4 109 B10R1.113 O=C(C1CC(NCC1)=O)O M10185359P [0,1,0,1,0,0|1,0,0]=3 110 B8R0.28 O=C(N)CCCC(N)=O M10036487P [1,0,0,0,0,1|1,0,0]=3 111 B8R0.28 O=C(O)COCC(O)=O M10003764P [1,0,0,0,0,1|1,0,0]=3 112 B8R0.28 O=C([O-])CNCC([O-])=O M10023295P [1,0,0,0,0,1|1,0,1]=4 113 B8R0.28 [NH2+]=C(N)SCCC(O)=O M10073898P [1,0,0,0,0,1|1,0,0]=3 114 B10R0.98 N[C@@H](CSCC(O)=O)C(O)=O M10185445P [0,0,0,0,0,2|1,0,0]=3 115 B10R0.98 O=C(O)[C@@H](N)CSCC(O)=O M10252786P [0,0,0,0,0,2|1,0,0]=3