0 B8R0.9 C=C[C@@H](N)CCC(=O)O F51879 [0,0,0,0,0,0|0,0,0]=0 1 B8R0.9 NC[C@@H](N)CCC(=O)O AT25327 [0,0,0,0,0,0|1,0,1]=2 2 B7R0.3 C=CCC[C@H](N)CO D75109 [1,0,0,0,0,0|2,0,1]=4 3 B7R0.4 CCCCC[13C](=O)O 41454 [1,0,0,0,0,0|0,0,2]=3 4 B7R0.4 NCCCCC(N)=O D77059 [1,0,0,0,0,0|2,0,1]=4 5 B7R0.4 O=C(O)COCCBr C70239 [1,0,0,0,0,0|2,0,1]=4 6 B7R0.4 O=C(O)COCCF AT25496 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.6 C[C@H](N)CCC(=O)O D75535 [1,0,0,0,0,0|0,0,1]=2 8 B7R0.6 O=C(O)CCB(O)O E72861 [1,0,0,0,0,0|3,0,0]=4 9 B7R0.6 O=C(O)CCC(F)F P19183 [1,0,0,0,0,0|2,0,0]=3 10 B7R0.6 O=C(O)CSC(F)F AC9774 [1,0,0,0,0,0|3,0,0]=4 11 B9R1.35 CC1CC(C(=O)O)CN1 AT24890 [0,0,0,1,0,0|2,0,1]=4 12 B9R1.35 CC1CCC(C(=O)O)C1 72652 [0,0,0,1,0,0|1,0,2]=4 13 B9R1.35 C[C@@H]1C[C@H](C(=O)O)CN1 AT24897 [0,0,0,1,0,0|2,0,1]=4 14 B9R1.35 C[C@@H]1C[C@H](C(=O)O)CN1 AT24899 [0,0,0,1,0,0|2,0,1]=4 15 B9R1.35 C[C@H]1CN[C@H](C(=O)O)C1 AT21805 [0,0,0,1,0,0|2,0,1]=4 16 B9R1.35 C[C@H]1CN[C@H](C(=O)O)C1 AT21807 [0,0,0,1,0,0|2,0,1]=4 17 B9R1.35 C[C@H]1C[C@H](C(=O)O)CN1 AT24892 [0,0,0,1,0,0|2,0,1]=4 18 B9R1.35 C[C@H]1C[C@H](C(=O)O)CN1 AT24894 [0,0,0,1,0,0|2,0,1]=4 19 B9R1.35 N[C@H]1CC=C(C(=O)O)C1 AT12406 [0,0,0,1,0,0|0,0,2]=3 20 B9R1.35 O=C(O)C1CCC(F)C1 73187 [0,0,0,1,0,0|1,0,2]=4 21 B9R1.35 O=C(O)[C@@H]1CC[C@H](F)C1 AT22252 [0,0,0,1,0,0|1,0,2]=4 22 B9R1.35 O=C(O)[C@@H]1CC[C@H](F)C1 AT22255 [0,0,0,1,0,0|1,0,2]=4 23 B9R1.35 O=C(O)[C@@H]1CC[C@H](F)C1 AT22257 [0,0,0,1,0,0|1,0,2]=4 24 B9R1.35 O=C(O)[C@H]1CC[C@H](F)C1 AT22251 [0,0,0,1,0,0|1,0,2]=4 25 B9R1.35 O=C(O)[C@H]1CC[C@H](F)C1 AT22256 [0,0,0,1,0,0|1,0,2]=4 26 B9R1.35 O=C(O)[C@H]1CC[C@H](F)C1 AT22258 [0,0,0,1,0,0|1,0,2]=4 27 B9R1.35 O=C(O)[C@H]1CC[C@H](O)C1 83546 [0,0,0,1,0,0|1,0,2]=4 28 B9R1.84 O=C(O)CCC1CNC1 AT26044 [0,0,0,1,0,0|2,0,1]=4 29 B9R1.84 O=C(O)CCC1COC1 52191 [0,0,0,1,0,0|2,0,1]=4 30 B9R1.95 NCC1CC(C(=O)O)C1 P13732 [0,0,0,1,0,0|2,0,1]=4 31 B9R1.95 O=C(O)[C@H]1C[C@@H](CO)C1 P18552 [0,0,0,1,0,0|2,0,1]=4 32 B9R1.95 O=C(O)[C@H]1C[C@H](CO)C1 P18553 [0,0,0,1,0,0|2,0,1]=4 33 B7R0.2 CN[C@@H](C)CC(=O)O D72538 [0,0,0,0,1,0|2,0,1]=4 34 B7R0.2 NC[C@@H](F)CC(=O)O AT24734 [0,0,0,0,1,0|2,0,1]=4 35 B7R0.2 N[C@H](CF)CC(=O)O AT24444 [0,0,0,0,1,0|1,0,1]=3 36 B7R0.2 N[C@H](CF)CC(=O)O AT24502 [0,0,0,0,1,0|1,0,1]=3 37 B7R0.2 N[C@H](CF)CC(=O)O AT24503 [0,0,0,0,1,0|1,0,1]=3 38 B6R0.1 CC[C@H](N)CCO AT14304 [2,0,0,0,0,0|0,0,2]=4 39 B6R0.1 CC[C@H](N)CCO AT22343 [2,0,0,0,0,0|0,0,2]=4 40 B6R0.1 CC[C@H](N)CCO AT22346 [2,0,0,0,0,0|0,0,2]=4 41 B6R0.1 N[C@H](CF)CCO AT24448 [2,0,0,0,0,0|1,0,1]=4 42 B6R0.1 N[C@H](CO)CCO D75100 [2,0,0,0,0,0|1,0,1]=4 43 B6R0.4 CC(=O)CCCN C77428 [2,0,0,0,0,0|1,0,0]=3 44 B6R0.4 NCC#CC(=O)O AT20731 [2,0,0,0,0,0|0,0,2]=4 45 B6R0.4 NC\C=C/C(=O)O AT20734 [2,0,0,0,0,0|0,0,2]=4 46 B6R0.4 NC\C=C\C(=O)O AT20733 [2,0,0,0,0,0|0,0,2]=4 47 B8R0.5 NCC[C@H](O)CC(=O)O W16189 [1,1,0,0,0,0|1,0,1]=4 48 B8R0.23 CC(C)C[C@H](Br)C(=O)O AT22422 [1,1,0,0,0,0|1,0,1]=4 49 B8R0.23 N[C@@H](CC(=O)O)C(F)F AT24419 [1,1,0,0,0,0|2,0,0]=4 50 B8R0.23 N[C@@H](CC(=O)O)C(F)F AT24420 [1,1,0,0,0,0|2,0,0]=4 51 B8R0.23 N[C@@H](CC(=O)O)C(F)F AT24421 [1,1,0,0,0,0|2,0,0]=4 52 B8R0.23 N[C@@H](CC(F)F)C(=O)O AT19559 [1,1,0,0,0,0|2,0,0]=4 53 B8R0.23 N[C@@H](CC(F)F)C(=O)O AT19560 [1,1,0,0,0,0|2,0,0]=4 54 B8R0.29 CC(F)(F)CCC(=O)O D86382 [1,1,0,0,0,0|1,0,1]=4 55 B8R0.29 [2H]C([2H])(C)CCC(=O)O D97943 [1,1,0,0,0,0|1,0,1]=4 56 B8R0.29 [2H]C([2H])(N)CCC(=O)O D98894 [1,1,0,0,0,0|1,0,0]=3 57 B8R0.29 [2H]C([2H])([2H])CCC(=O)O D98938 [1,1,0,0,0,0|2,0,0]=4 58 B10R0.12 N[C@@H](CCC(=O)O)C(F)(F)F E72971 [0,2,0,0,0,0|1,0,1]=4 59 B10R0.43 C[C@](N)(CCC(=O)O)C(=O)O AT19340 [0,2,0,0,0,0|1,0,0]=3 60 B10R0.43 C[C@](N)(CCC(=O)O)C(=O)O AT19343 [0,2,0,0,0,0|1,0,0]=3 61 B10R0.92 N[C@@H](CCP(=O)(O)O)C(=O)O 28974 [0,2,0,0,0,0|2,0,0]=4 62 B8R1.1 N#C[C@@H]1CCC(=O)N1 D72817 [1,0,0,1,0,0|1,0,1]=4 63 B8R1.1 O=C1CC[C@H](CBr)N1 W15281 [1,0,0,1,0,0|1,0,1]=4 64 B8R1.3 CN1C=CC(=O)CC1 D73438 [1,0,0,1,0,0|2,0,0]=4 65 B8R1.6 C=CO[C@H]1CC(=O)N1 D72812 [1,0,0,1,0,0|2,0,0]=4 66 B8R1.7 O=C(O)[C@@H]1C=CCC1 E72837 [1,0,0,1,0,0|0,0,0]=2 67 B8R1.7 O=C(O)[C@@H]1CCNN1 AT21725 [1,0,0,1,0,0|2,0,0]=4 68 B8R1.7 O=C(O)[C@@H]1CCON1 D75847 [1,0,0,1,0,0|2,0,0]=4 69 B8R1.20 CC1CC1CC(=O)O E72880 [1,0,0,1,0,0|0,0,2]=4 70 B8R1.31 N[C@H]1CC[C@@H]1C(=O)O P12531 [1,0,0,1,0,0|1,0,1]=4 71 B8R1.31 N[C@H]1CC[C@@H]1C(=O)O P14183 [1,0,0,1,0,0|1,0,1]=4 72 B8R1.31 N[C@H]1CC[C@H]1C(=O)O P12530 [1,0,0,1,0,0|1,0,1]=4 73 B8R1.31 N[C@H]1CC[C@H]1C(=O)O P14693 [1,0,0,1,0,0|1,0,1]=4 74 B8R1.31 O=C(O)C1CCC1O D74978 [1,0,0,1,0,0|1,0,1]=4 75 B8R1.31 O=C(O)[C@@H]1CCC1=O 54673 [1,0,0,1,0,0|1,0,0]=3 76 B8R1.31 O=C(O)[C@@H]1CNC1=O D72827 [1,0,0,1,0,0|2,0,0]=4 77 B8R1.34 O=C(O)C[C@H]1CCN1 P19180 [1,0,0,1,0,0|1,0,1]=4 78 B8R1.43 C#CC1CC1C(=O)O D73586 [1,0,0,1,0,0|0,0,2]=4 79 B8R1.43 C#C[C@H]1C[C@H]1C(=O)O AT22711 [1,0,0,1,0,0|0,0,2]=4 80 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT12376 [1,0,0,1,0,0|0,0,2]=4 81 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT12377 [1,0,0,1,0,0|0,0,2]=4 82 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT23983 [1,0,0,1,0,0|0,0,2]=4 83 B8R1.43 COC1CC1C(=O)O C77471 [1,0,0,1,0,0|1,0,1]=4 84 B8R1.43 NCC1CC1C(=O)O P17932 [1,0,0,1,0,0|1,0,1]=4 85 B8R1.43 NC[C@@H]1C[C@@H]1C(=O)O AT20753 [1,0,0,1,0,0|1,0,1]=4 86 B8R1.43 NC[C@H]1C[C@@H]1C(=O)O AT20752 [1,0,0,1,0,0|1,0,1]=4 87 B8R1.43 O=C(O)C1CC1CO D75978 [1,0,0,1,0,0|1,0,1]=4 88 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23907 [1,0,0,1,0,0|1,0,1]=4 89 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23914 [1,0,0,1,0,0|1,0,1]=4 90 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23915 [1,0,0,1,0,0|1,0,1]=4 91 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23906 [1,0,0,1,0,0|1,0,1]=4 92 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23912 [1,0,0,1,0,0|1,0,1]=4 93 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23913 [1,0,0,1,0,0|1,0,1]=4 94 B8R1.23 C[C@H]1C[C@H](C(=O)O)C1 37682 [1,0,0,1,0,0|1,0,1]=4 95 B8R1.23 NC(=O)[C@H]1C[C@@H](N)C1 W15876 [1,0,0,1,0,0|1,0,1]=4 96 B8R1.18 N[C@H]1CC(=O)NC1=O AT18961 [0,0,0,1,1,0|2,0,0]=4 97 B8R1.18 N[C@H]1CC(=O)NC1=O AT18962 [0,0,0,1,1,0|2,0,0]=4 98 B8R1.18 N[C@H]1CC(=O)NC1=O AT18963 [0,0,0,1,1,0|2,0,0]=4 99 B8R1.18 N[C@H]1CC(=O)OC1=O AT25837 [0,0,0,1,1,0|1,0,0]=3 100 B8R1.42 NC1(CC(=O)O)CC1 F30393 [0,0,0,1,1,0|0,0,2]=4 101 B10R1.54 CC(=O)O[C@@H]1C=C[C@@H](O)C1 F18068 [0,0,0,1,0,1|2,0,0]=4 102 B10R1.58 O=C1N[C@H](C(=O)O)C[C@@H]1F P18887 [0,1,0,1,0,0|2,0,0]=4 103 B10R1.58 O=C1N[C@H](C(=O)O)C[C@@H]1F P21046 [0,1,0,1,0,0|2,0,0]=4 104 B10R1.83 CC1(C)C(N)CC1C(=O)O P13654 [0,1,0,1,0,0|0,0,2]=4 105 B10R1.83 CC1(C)[C@@H](N)C[C@@H]1C(=O)O P13655 [0,1,0,1,0,0|0,0,2]=4 106 B10R1.83 CC1(C)[C@@H](N)C[C@H]1C(=O)O 38976 [0,1,0,1,0,0|0,0,2]=4 107 B10R1.83 CC1(C)[C@@H](N)C[C@H]1C(=O)O P15684 [0,1,0,1,0,0|0,0,2]=4 108 B10R1.63 [2H][C@]1(N)CCC(=O)NC1=O D99046 [0,1,0,1,0,0|2,0,0]=4 109 B10R1.63 [2H][C@]1(N)CCC(=O)NC1=O D99291 [0,1,0,1,0,0|2,0,0]=4 110 B10R1.113 N[C@H]1CCC[C@H](C(=O)O)C1 P11799 [0,1,0,1,0,0|0,0,2]=4 111 B10R1.66 O=C(O)CCC1=NNC=C1 AT25833 [0,1,0,1,0,0|0,0,1]=3 112 B10R1.66 O=C(O)CCC1=NOC=C1 E72890 [0,1,0,1,0,0|0,0,2]=4 113 B6R0.2 C=C(I)CC(=O)O E73427 [1,0,0,0,1,0|1,0,1]=4 114 B6R0.3 C#C[C@@H](N)C(=O)O F30985 [0,0,0,0,2,0|0,0,2]=4 115 B6R0.3 C#C[C@@H](N)C(=O)O F30986 [0,0,0,0,2,0|0,0,2]=4 116 B6R0.3 C#C[C@@H](N)C(=O)O F30987 [0,0,0,0,2,0|0,0,2]=4 117 B6R0.3 N[C@@H](CF)C(=O)O AT23058 [0,0,0,0,2,0|1,0,1]=4 118 B6R0.3 N[C@@H](CF)C(=O)O AT23059 [0,0,0,0,2,0|1,0,1]=4 119 B6R0.3 N[C@@H](CF)C(=O)O FD21128 [0,0,0,0,2,0|1,0,1]=4