0 B9R0.79 CC(=O)C(C)C(C)C(=O)C S35395 [0,0,0,0,0,0|4,0,0]=4 1 B9R0.79 CC(C(=O)Cl)C(C)C(=O)Cl S852945 [0,0,0,0,0,0|4,0,0]=4 2 B9R0.79 NC(=O)C(O)C(O)C(=O)N S168580 [0,0,0,0,0,0|2,2,0]=4 3 B9R0.79 O=C(O)C(O)C(O)C(=O)O PH001767 [0,0,0,0,0,0|0,2,0]=2 4 B9R0.79 O=C(O)C(O)C(O)C(=O)O R580627 [0,0,0,0,0,0|0,2,0]=2 5 B9R0.79 O=C(O)C(O)C(O)C(=O)O S573264 [0,0,0,0,0,0|0,2,0]=2 6 B8R0.2 C(=O)C(Br)C(Br)C(=O)O R462519 [1,0,0,0,0,0|2,0,0]=3 7 B8R0.23 C(=C(/Br)\C(=O)O)\C(=O)O S455768 [1,0,0,0,0,0|1,0,2]=4 8 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [1,0,0,0,0,0|2,0,0]=3 9 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [1,0,0,0,0,0|3,0,0]=4 10 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [1,0,0,0,0,0|2,0,0]=3 11 B8R0.23 NC(CC(=O)[O-])C(=O)[O-] S518085 [1,0,0,0,0,0|1,0,2]=4 12 B8R0.23 N[C@@H](CC(=O)[O-])C(=O)[O-] S600768 [1,0,0,0,0,0|1,0,2]=4 13 B8R0.23 O=C(O)/C=C(\Cl)/C(=O)O S864625 [1,0,0,0,0,0|1,0,2]=4 14 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [1,0,0,0,0,0|1,1,0]=3 15 B10R0.56 COC(=O)[C@@H](O)[C@H](O)C(=O)O PH008037 [0,1,0,0,0,0|0,2,0]=3 16 B10R0.56 COC(=O)[C@H](O)[C@@H](O)C(=O)O PH008150 [0,1,0,0,0,0|0,2,0]=3 17 B10R0.117 CC(C(=O)O)C(C)(C)C(=O)O PH008862 [0,1,0,0,0,0|2,0,0]=3 18 B10R1.194 CC1C(=O)CCC1C(=O)O PH018686 [0,0,0,1,0,0|3,0,0]=4 19 B10R0.13 CC(CC(=O)O)C(C)C(=O)O S408042 [0,0,0,0,0,1|2,0,0]=3 20 B10R0.93 CC(CC(C)C(=O)O)C(=O)O R179523 [0,0,0,0,0,1|2,0,0]=3 21 B10R0.93 C[C@@H](C[C@@H](C)C(=O)O)C(=O)O T257133 [0,0,0,0,0,1|2,0,0]=3 22 B10R0.93 NC(CC(F)C(=O)O)C(=O)O R261505 [0,0,0,0,0,1|2,0,0]=3 23 B10R0.93 NC(CC(N)C(=O)O)C(=O)O S112348 [0,0,0,0,0,1|2,0,0]=3 24 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [2,0,0,0,0,0|1,0,1]=4 25 B7R0.5 C(=O)NC(C)C(=O)O L159670 [2,0,0,0,0,0|2,0,0]=4 26 B7R0.5 CC(OC=O)C(=O)O PH007044 [2,0,0,0,0,0|2,0,0]=4 27 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [2,0,0,0,0,0|2,0,0]=4 28 B7R0.6 NC(=O)NCC(=O)O L100056 [2,0,0,0,0,0|2,0,0]=4 29 B7R0.6 O=C(O)CCC(=O)O S427594 [2,0,0,0,0,0|0,0,0]=2 30 B9R0.11 CC(=O)C(C)(C)CC(=O)O S950106 [1,1,0,0,0,0|2,0,0]=4 31 B9R0.11 CC(=O)CC(C)(C)C(=O)O PH002522 [1,1,0,0,0,0|2,0,0]=4 32 B9R0.11 O=C(O)CC(F)(F)C(=O)O CDS002643 [1,1,0,0,0,0|1,0,0]=3 33 B9R0.23 C=C(CC(=O)O)C(=O)OC R434264 [1,1,0,0,0,0|1,0,1]=4 34 B9R0.23 COC(=O)C(N)CC(=O)O CDS006063 [1,1,0,0,0,0|1,0,0]=3 35 B9R0.23 COC(=O)C(O)CC(=O)O CDS005345 [1,1,0,0,0,0|0,1,0]=3 36 B9R0.23 O=C(O)CC(Br)C(=O)CBr S563242 [1,1,0,0,0,0|2,0,0]=4 37 B9R0.39 NC(=O)N[C@@H](CS)C(=O)O CDS006442 [1,1,0,0,0,0|2,0,0]=4 38 B9R0.39 O=C(O)CC(CS)C(=O)O PH008619 [1,1,0,0,0,0|0,0,0]=2 39 B9R0.39 [C@H](CC(=O)O)(NC)C(=O)O R426059 [1,1,0,0,0,0|1,0,0]=3 40 B9R0.42 C=C(CC(=O)OC)C(=O)O S295248 [1,1,0,0,0,0|1,0,1]=4 41 B9R0.42 C=C(CC(=O)OC)C(=O)O S950076 [1,1,0,0,0,0|1,0,1]=4 42 B11R0.275 CCC(CC(N)C(=O)O)C(=O)O S805807 [0,1,0,0,0,1|2,0,0]=4 43 B11R0.66 COC(=O)C(Cl)C(Cl)C(=O)OC PH016108 [0,2,0,0,0,0|2,0,0]=4 44 B9R1.37 O=C1OC(=O)C(C1Br)Br L132004 [1,0,0,1,0,0|2,0,0]=4 45 B9R1.161 O=C(O)C1OC1C(=O)O S17109 [1,0,0,1,0,0|0,1,0]=3 46 B9R1.161 [C@@H]1(C[C@H]1C(=O)O)C(=O)O T177067 [1,0,0,1,0,0|1,0,0]=3 47 B11R1.175 O=C(O)C1CSC(N1)C(=O)O CDS000186 [0,0,0,1,0,1|1,0,0]=3 48 B9R0.7 CC(=O)OC[C@H](N)C(=O)O CDS020792 [1,0,0,0,0,1|2,0,0]=4 49 B9R0.7 NC(=O)OCC(N)C(=O)O PH008887 [1,0,0,0,0,1|2,0,0]=4 50 B9R0.7 NC(CCC(=O)O)C(=O)[O-] R464414 [1,0,0,0,0,1|1,0,1]=4 51 B9R0.7 [C@@H](N)(CCC(=O)N)C(=O)O S452084 [1,0,0,0,0,1|2,0,0]=4 52 B9R0.7 [C@H](N)(CCC(=O)[O-])C(=O)O S372226 [1,0,0,0,0,1|1,0,1]=4 53 B9R0.53 C=C(CC(=O)O)CC(=O)O PH009650 [1,0,0,0,0,1|1,0,1]=4 54 B9R0.53 CC(=O)SC(C)CC(=O)O S357278 [1,0,0,0,0,1|2,0,0]=4 55 B11R0.150 O=C(O)C(Br)CCC(Br)C(=O)O S631221 [0,0,0,0,0,2|2,0,0]=4