0 B7R0.6 C[C@H](N)CCC(=O)O D75535 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.6 O=C(O)CCB(O)O E72861 [0,0,0,0,0,0|1,0,1]=2 2 B7R0.6 O=C(O)CCC(F)F P19183 [0,0,0,0,0,0|2,0,1]=3 3 B7R0.6 O=C(O)CSC(F)F AC9774 [0,0,0,0,0,0|3,0,1]=4 4 B6R0.4 CC(=O)CCCN C77428 [1,0,0,0,0,0|2,0,1]=4 5 B8R0.9 C=C[C@@H](N)CCC(=O)O F51879 [0,1,0,0,0,0|2,0,1]=4 6 B8R0.9 COC(=O)CC[C@H](C)Br AT23331 [0,1,0,0,0,0|2,0,1]=4 7 B8R0.9 NC[C@@H](N)CCC(=O)O AT25327 [0,1,0,0,0,0|2,0,1]=4 8 B8R0.23 CC(C)C[C@H](Br)C(=O)O AT22422 [0,1,0,0,0,0|2,0,1]=4 9 B8R0.23 N[C@@H](CB(O)O)C(=O)O AT22237 [0,1,0,0,0,0|1,0,1]=3 10 B8R0.23 N[C@@H](CC(=O)O)C(F)F AT24419 [0,1,0,0,0,0|2,0,1]=4 11 B8R0.23 N[C@@H](CC(=O)O)C(F)F AT24420 [0,1,0,0,0,0|2,0,1]=4 12 B8R0.23 N[C@@H](CC(=O)O)C(F)F AT24421 [0,1,0,0,0,0|2,0,1]=4 13 B8R0.23 N[C@@H](CC(F)F)C(=O)O AT19559 [0,1,0,0,0,0|2,0,1]=4 14 B8R0.23 N[C@@H](CC(F)F)C(=O)O AT19560 [0,1,0,0,0,0|2,0,1]=4 15 B8R0.23 O=C(O)C[C@H](S)C(=O)O I11663 [0,1,0,0,0,0|0,0,0]=1 16 B8R0.23 O=C(O)[C@@H](O)C[N+](=O)[O-] 50048 [0,1,0,0,0,0|1,0,1]=3 17 B8R0.23 [13CH2]=[13C]([13CH2][13C](=O)O)[13C](=O)O C90148 [0,1,0,0,0,0|0,0,1]=2 18 B8R0.29 CC(F)(F)CCC(=O)O D86382 [0,1,0,0,0,0|2,0,1]=4 19 B8R0.29 CS(=O)(=O)SCC(=O)O AT19140 [0,1,0,0,0,0|2,0,1]=4 20 B8R0.29 NS(=O)(=O)NCC(=O)O AT20316 [0,1,0,0,0,0|2,0,1]=4 21 B8R0.29 [2H]C([2H])(C)CCC(=O)O D97943 [0,1,0,0,0,0|2,0,1]=4 22 B8R0.29 [2H]C([2H])(N)CCC(=O)O D98894 [0,1,0,0,0,0|2,0,1]=4 23 B8R0.29 [2H]C([2H])([2H])CCC(=O)O D98938 [0,1,0,0,0,0|2,0,1]=4 24 B8R1.3 O=C1CC[C@H](O)CO1 AT23772 [0,0,0,1,0,0|1,0,1]=3 25 B8R1.3 O=C1CC[C@H](O)CO1 AT23773 [0,0,0,1,0,0|1,0,1]=3 26 B8R1.20 CC1CC1CC(=O)O E72880 [0,0,0,1,0,0|2,0,1]=4 27 B8R1.23 C[C@H]1C[C@H](C(=O)O)C1 37682 [0,0,0,1,0,0|2,0,1]=4 28 B8R1.23 O=C1C[C@@H](C(=O)O)O1 P17181 [0,0,0,1,0,0|0,0,0]=1 29 B6R0.2 C=C(I)CC(=O)O E73427 [0,0,0,0,1,0|2,0,0]=3 30 B8R0.28 O=C(O)COCC(F)F AT25472 [0,0,0,0,0,1|2,0,1]=4 31 B5R0.2 O=CCCCBr AT24507 [2,0,0,0,0,0|1,0,1]=4 32 B7R0.2 CN[C@@H](C)CC(=O)O D72538 [1,1,0,0,0,0|2,0,0]=4 33 B7R0.2 NC[C@@H](F)CC(=O)O AT24734 [1,1,0,0,0,0|1,0,1]=4 34 B7R0.2 N[C@H](CF)CC(=O)O AT24444 [1,1,0,0,0,0|1,0,1]=4 35 B7R0.2 N[C@H](CF)CC(=O)O AT24502 [1,1,0,0,0,0|1,0,1]=4 36 B7R0.2 N[C@H](CF)CC(=O)O AT24503 [1,1,0,0,0,0|1,0,1]=4 37 B7R0.3 O=C(CO)NCCO D86391 [1,1,0,0,0,0|1,0,1]=4 38 B7R0.4 CCCCC[13C](=O)O 41454 [1,1,0,0,0,0|1,0,1]=4 39 B7R0.4 O=C(O)COCCBr C70239 [1,1,0,0,0,0|1,0,1]=4 40 B7R0.4 O=C(O)COCCF AT25496 [1,1,0,0,0,0|1,0,1]=4 41 B7R0.5 C\C=C\[C@H](C)C(=O)O AC9353 [1,1,0,0,0,0|1,0,1]=4 42 B7R0.5 NCC[C@H](F)C(=O)O AT24736 [1,1,0,0,0,0|1,0,1]=4 43 B7R0.5 NCC[C@H](O)C(=O)O AT18032 [1,1,0,0,0,0|1,0,1]=4 44 B7R0.9 CP(C)(=O)CC(=O)O D76431 [0,1,0,0,1,0|2,0,0]=4 45 B7R0.16 C[C@@H](O)[C@H](O)C(=O)O AT23378 [0,1,0,0,1,0|1,0,1]=4 46 B7R0.16 C[C@@H](O)[C@H]([15NH2])C(=O)O 41455 [0,1,0,0,1,0|1,0,1]=4 47 B9R0.1 O=C(O)CCNC(=O)CBr C70445 [0,1,0,0,0,1|1,0,0]=3 48 B9R0.53 C\C(=C/C(=O)O)CC(=O)O AT26596 [0,1,0,0,0,1|0,0,1]=3 49 B9R0.42 CNC(=O)N[C@@H](C)C(=O)O AT23078 [0,2,0,0,0,0|2,0,0]=4 50 B9R0.42 CNC(=O)N[C@@H](C)C(=O)O AT23079 [0,2,0,0,0,0|2,0,0]=4 51 B9R0.42 COC(=O)C[C@H](C)C(=O)Cl AC8994 [0,2,0,0,0,0|1,0,0]=3 52 B9R0.11 C[C@](N)(CC(N)=O)C(=O)O F15993 [0,2,0,0,0,0|1,0,0]=3 53 B9R0.79 N[C@H](C(=O)O)[C@H](O)C(=O)O P14828 [0,2,0,0,0,0|0,0,0]=2 54 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O C90323 [0,2,0,0,0,0|0,0,0]=2 55 B7R1.2 O=C1CSC(=O)C1 AT24293 [1,0,0,1,0,0|2,0,0]=4 56 B7R1.10 O=C1C[C@H](CBr)O1 AC5920 [1,0,0,1,0,0|1,0,1]=4 57 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12316 [1,0,0,1,0,0|1,0,1]=4 58 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12373 [1,0,0,1,0,0|1,0,1]=4 59 B7R1.12 O=C(O)[C@@H]1C[C@@H]1Br E73137 [1,0,0,1,0,0|1,0,1]=4 60 B7R1.12 O=C(O)[C@H]1C[C@@H]1I CS3435 [1,0,0,1,0,0|1,0,1]=4 61 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53422 [0,0,0,1,0,1|2,0,0]=4 62 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53666 [0,0,0,1,0,1|2,0,0]=4 63 B9R1.35 O=C(O)[C@H]1CC[C@H](O)C1 83546 [0,0,0,1,0,1|1,0,1]=4 64 B9R1.35 O=C1CC[C@@H](C(=O)Cl)O1 AT19707 [0,0,0,1,0,1|1,0,0]=3 65 B9R1.35 O=C1CC[C@@H](C(=O)Cl)O1 AT19708 [0,0,0,1,0,1|1,0,0]=3 66 B9R1.35 O=C1CC[C@@H](C(=O)Cl)O1 AT19709 [0,0,0,1,0,1|1,0,0]=3 67 B9R1.35 O=C1NC[C@@H](C(=O)O)O1 AT13973 [0,0,0,1,0,1|0,0,0]=2 68 B9R1.35 O=C1N[C@H](C(=O)O)CS1 AT21690 [0,0,0,1,0,1|1,0,0]=3 69 B9R1.53 CC(=O)C[C@H]1CC(=O)N1 E73222 [0,0,0,1,0,1|2,0,0]=4 70 B9R1.53 O=C(O)C[C@H]1C[C@@H](O)C1 AT10150 [0,0,0,1,0,1|1,0,1]=4 71 B9R1.53 O=C(O)C[C@H]1C[C@H](O)C1 AT10149 [0,0,0,1,0,1|1,0,1]=4 72 B9R1.82 COC(=O)[C@@H]1CC(=O)N1 AT19216 [0,1,0,1,0,0|1,0,0]=3 73 B9R1.84 O=C(O)CCC1COC1 52191 [0,1,0,1,0,0|1,0,1]=4 74 B9R1.95 O=C(O)[C@H]1C[C@@H](CO)C1 P18552 [0,1,0,1,0,0|1,0,1]=4 75 B9R1.95 O=C(O)[C@H]1C[C@H](CO)C1 P18553 [0,1,0,1,0,0|1,0,1]=4 76 B9R1.152 NC1(C(=O)O)CC(=O)C1 AT23624 [0,1,0,1,0,0|1,0,0]=3 77 B9R1.152 O=C(O)[C@]1(F)C[C@@H](O)C1 P18144 [0,1,0,1,0,0|1,0,1]=4 78 B9R1.152 O=C(O)[C@]1(F)C[C@H](O)C1 P18145 [0,1,0,1,0,0|1,0,1]=4 79 B9R1.152 O=C(O)[C@]1(O)C[C@H](O)C1 P18178 [0,1,0,1,0,0|1,0,1]=4