0 B8R0.23 CC(C)C[C@H](Br)C(=O)O AT22422 [0,0,0,0,0,0|3,0,1]=4 1 B8R0.23 N[C@@H](CB(O)O)C(=O)O AT22237 [0,0,0,0,0,0|2,0,1]=3 2 B8R0.23 N[C@@H](CC(=O)O)C(F)F AT24419 [0,0,0,0,0,0|3,0,1]=4 3 B8R0.23 N[C@@H](CC(=O)O)C(F)F AT24420 [0,0,0,0,0,0|3,0,1]=4 4 B8R0.23 N[C@@H](CC(=O)O)C(F)F AT24421 [0,0,0,0,0,0|3,0,1]=4 5 B8R0.23 N[C@@H](CC(F)F)C(=O)O AT19559 [0,0,0,0,0,0|2,0,1]=3 6 B8R0.23 N[C@@H](CC(F)F)C(=O)O AT19560 [0,0,0,0,0,0|2,0,1]=3 7 B8R0.23 O=C(O)C[C@H](S)C(=O)O I11663 [0,0,0,0,0,0|2,0,0]=2 8 B8R0.23 O=C(O)[C@@H](O)C[N+](=O)[O-] 50048 [0,0,0,0,0,0|3,0,0]=3 9 B8R0.23 [13CH2]=[13C]([13CH2][13C](=O)O)[13C](=O)O C90148 [0,0,0,0,0,0|2,0,1]=3 10 B7R0.2 N[C@H](CF)CC(=O)O AT24444 [1,0,0,0,0,0|2,0,1]=4 11 B7R0.2 N[C@H](CF)CC(=O)O AT24502 [1,0,0,0,0,0|2,0,1]=4 12 B7R0.2 N[C@H](CF)CC(=O)O AT24503 [1,0,0,0,0,0|2,0,1]=4 13 B7R0.5 C\C=C\[C@H](C)C(=O)O AC9353 [1,0,0,0,0,0|2,0,1]=4 14 B7R0.5 NCC[C@H](F)C(=O)O AT24736 [1,0,0,0,0,0|1,0,1]=3 15 B7R0.5 NCC[C@H](O)C(=O)O AT18032 [1,0,0,0,0,0|1,0,1]=3 16 B7R0.6 C[C@H](N)CCC(=O)O D75535 [1,0,0,0,0,0|1,0,1]=3 17 B7R0.6 O=C(O)CCB(O)O E72861 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.6 O=C(O)CCC(F)F P19183 [1,0,0,0,0,0|2,0,1]=4 19 B9R0.11 CN(C)C[C@](C)(N)C(=O)O AT25501 [0,1,0,0,0,0|3,0,0]=4 20 B9R0.11 C[C@](N)(CC(N)=O)C(=O)O F15993 [0,1,0,0,0,0|0,0,0]=1 21 B9R0.11 [2H][C@](N)(CC(C)C)C(=O)O D99373 [0,1,0,0,0,0|2,0,1]=4 22 B9R0.42 CNC(=O)N[C@@H](C)C(=O)O AT23078 [0,1,0,0,0,0|2,0,0]=3 23 B9R0.42 CNC(=O)N[C@@H](C)C(=O)O AT23079 [0,1,0,0,0,0|2,0,0]=3 24 B9R0.42 COC(=O)C[C@H](C)C(=O)Cl AC8994 [0,1,0,0,0,0|3,0,0]=4 25 B9R0.57 CC(C)(F)C[C@H](N)C(=O)O 81474 [0,1,0,0,0,0|2,0,1]=4 26 B9R0.57 C[Si](C)(C)C[C@H](N)C(=O)O AT26520 [0,1,0,0,0,0|2,1,0]=4 27 B9R0.57 C[Si](C)(C)C[C@H](N)C(=O)O AT26523 [0,1,0,0,0,0|2,1,0]=4 28 B9R0.79 N[C@H](C(=O)O)[C@@H](O)C(F)F 90910 [0,1,0,0,0,0|2,0,1]=4 29 B9R0.79 N[C@H](C(=O)O)[C@H](O)C(=O)O P14828 [0,1,0,0,0,0|1,0,0]=2 30 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(=O)O C90323 [0,1,0,0,0,0|2,0,0]=3 31 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53422 [0,0,0,1,0,0|3,0,0]=4 32 B9R1.35 CC(=O)[C@H]1CCC(=O)C1 F53666 [0,0,0,1,0,0|3,0,0]=4 33 B9R1.35 CC1CC(C(=O)O)CN1 AT24890 [0,0,0,1,0,0|2,0,1]=4 34 B9R1.35 C[C@@H]1C[C@H](C(=O)O)CN1 AT24897 [0,0,0,1,0,0|2,0,1]=4 35 B9R1.35 C[C@@H]1C[C@H](C(=O)O)CN1 AT24899 [0,0,0,1,0,0|2,0,1]=4 36 B9R1.35 C[C@H]1CN[C@H](C(=O)O)C1 AT21805 [0,0,0,1,0,0|2,0,1]=4 37 B9R1.35 C[C@H]1CN[C@H](C(=O)O)C1 AT21807 [0,0,0,1,0,0|2,0,1]=4 38 B9R1.35 C[C@H]1C[C@H](C(=O)O)CN1 AT24892 [0,0,0,1,0,0|2,0,1]=4 39 B9R1.35 C[C@H]1C[C@H](C(=O)O)CN1 AT24894 [0,0,0,1,0,0|2,0,1]=4 40 B9R1.35 O=C(O)[C@@H]1CC(Br)=NO1 C14199 [0,0,0,1,0,0|2,0,1]=4 41 B9R1.35 O=C1N=C(C(=O)O)NO1 D73603 [0,0,0,1,0,0|2,0,1]=4 42 B9R1.35 O=C1NC[C@@H](C(=O)O)O1 AT13973 [0,0,0,1,0,0|2,0,0]=3 43 B9R1.35 O=C1N[C@H](C(=O)O)CS1 AT21690 [0,0,0,1,0,0|3,0,0]=4 44 B9R1.69 O=C1C[C@@H](O)[C@@H](O)CN1 81441 [0,0,0,1,0,0|2,0,1]=4 45 B9R1.152 CC1CC(N)(C(=O)O)C1 AT19782 [0,0,0,1,0,0|2,0,1]=4 46 B9R1.152 C[C@]1(C(=O)O)C[C@@H](N)C1 P13492 [0,0,0,1,0,0|2,0,1]=4 47 B9R1.152 C[C@]1(C(=O)O)C[C@H](N)C1 38151 [0,0,0,1,0,0|2,0,1]=4 48 B9R1.152 NC1(C(=O)O)CC(=O)C1 AT23624 [0,0,0,1,0,0|1,0,0]=2 49 B9R1.152 NC1CC(O)(C(=O)O)C1 AT22154 [0,0,0,1,0,0|2,0,1]=4 50 B9R1.152 N[C@]1(C(=O)O)C[C@@H](F)C1 E73116 [0,0,0,1,0,0|2,0,1]=4 51 B9R1.164 CC1(C)C[C@@H](C(=O)O)N1 AT23789 [0,0,0,1,0,0|2,0,1]=4 52 B9R1.169 CC1(C)C[C@@]1(N)C(=O)O AT12985 [0,0,0,1,0,0|2,0,1]=4 53 B9R1.169 N[C@@]1(C(=O)O)CC1(F)F P13957 [0,0,0,1,0,0|2,0,1]=4 54 B7R0.16 C[C@@H](O)[C@H]([15NH2])C(=O)O 41455 [0,0,0,0,1,0|1,0,2]=4 55 B7R0.16 C[C@H](F)[C@H](N)C(=O)O E73061 [0,0,0,0,1,0|2,0,1]=4 56 B7R0.16 C[C@H](N)[C@@H](C)C(=O)O 75053 [0,0,0,0,1,0|2,0,1]=4 57 B7R0.16 N=C(N)[C@H](N)C(N)=O C90281 [0,0,0,0,1,0|2,0,0]=3 58 B9R0.53 C\C(=C/C(=O)O)CC(=O)O AT26596 [0,0,0,0,0,1|2,0,1]=4 59 B6R0.4 CC(=O)CCCN C77428 [2,0,0,0,0,0|1,0,1]=4 60 B6R0.3 C#C[C@@H](N)C(=O)O F30985 [2,0,0,0,0,0|0,0,2]=4 61 B6R0.3 C#C[C@@H](N)C(=O)O F30986 [2,0,0,0,0,0|0,0,2]=4 62 B6R0.3 C#C[C@@H](N)C(=O)O F30987 [2,0,0,0,0,0|0,0,2]=4 63 B6R0.3 NC[C@H](F)C(=O)O 94834 [2,0,0,0,0,0|1,0,0]=3 64 B6R0.3 NC[C@H](F)C(=O)O 94835 [2,0,0,0,0,0|1,0,0]=3 65 B6R0.3 N[C@@H](CF)C(=O)O AT23058 [2,0,0,0,0,0|1,0,0]=3 66 B6R0.3 N[C@@H](CF)C(=O)O AT23059 [2,0,0,0,0,0|1,0,0]=3 67 B6R0.3 N[C@@H](CF)C(=O)O FD21128 [2,0,0,0,0,0|1,0,0]=3 68 B8R0.3 C#CC[C@H](N)C(=O)OC AT23617 [1,1,0,0,0,0|1,0,1]=4 69 B8R0.8 C#CCC[C@H](N)C(=O)O C70033 [1,1,0,0,0,0|1,0,1]=4 70 B8R0.8 NCCC[C@H](O)C(=O)O D76509 [1,1,0,0,0,0|1,0,1]=4 71 B8R0.12 CCC[C@](C)(N)C(=O)O AT19790 [1,1,0,0,0,0|1,0,1]=4 72 B8R0.9 C=C[C@@H](N)CCC(=O)O F51879 [1,1,0,0,0,0|1,0,1]=4 73 B8R0.9 NC[C@@H](N)CCC(=O)O AT25327 [1,1,0,0,0,0|1,0,1]=4 74 B8R0.29 NS(=O)(=O)NCC(=O)O AT20316 [1,1,0,0,0,0|2,0,0]=4 75 B8R0.29 [2H]C([2H])(N)CCC(=O)O D98894 [1,1,0,0,0,0|1,0,1]=4 76 B8R0.37 CC(O)(C(=O)O)C(=O)O AT23393 [0,1,0,0,1,0|2,0,0]=4 77 B10R0.43 C[C@](N)(CCC(=O)O)C(=O)O AT19340 [0,1,0,0,0,1|1,0,0]=3 78 B10R0.43 C[C@](N)(CCC(=O)O)C(=O)O AT19343 [0,1,0,0,0,1|1,0,0]=3 79 B10R0.92 N[C@@H](CCP(=O)(O)O)C(=O)O 28974 [0,1,0,0,0,1|2,0,0]=4 80 B10R0.44 COC(=O)C[C@@H](N)CC(=O)O AT22241 [0,1,0,0,0,1|1,0,0]=3 81 B10R0.141 COC(=O)C(C)(C)CC(C)=O AC9822 [0,2,0,0,0,0|2,0,0]=4 82 B10R0.163 CC(C)(CS(N)(=O)=O)C(=O)O AT20616 [0,2,0,0,0,0|2,0,0]=4 83 B10R0.26 CCNC(=O)N[C@@H](C)C(=O)O E72360 [0,2,0,0,0,0|2,0,0]=4 84 B8R1.18 NN1[13CH2]C(=O)NC1=O 41473 [1,0,0,1,0,0|1,0,0]=3 85 B8R1.18 N[C@H]1CC(=O)NC1=O AT18961 [1,0,0,1,0,0|0,0,0]=2 86 B8R1.18 N[C@H]1CC(=O)NC1=O AT18962 [1,0,0,1,0,0|0,0,0]=2 87 B8R1.18 N[C@H]1CC(=O)NC1=O AT18963 [1,0,0,1,0,0|0,0,0]=2 88 B8R1.18 N[C@H]1CC(=O)OC1=O AT25837 [1,0,0,1,0,0|1,0,0]=3 89 B8R1.31 N[C@@H]1CO[C@@H]1C(=O)O 94393 [1,0,0,1,0,0|1,0,1]=4 90 B8R1.31 N[C@@H]1CO[C@@H]1C(=O)O 94399 [1,0,0,1,0,0|1,0,1]=4 91 B8R1.31 N[C@@H]1CO[C@@H]1C(=O)O 94401 [1,0,0,1,0,0|1,0,1]=4 92 B8R1.31 N[C@H]1CO[C@@H]1C(=O)O 94392 [1,0,0,1,0,0|1,0,1]=4 93 B8R1.31 N[C@H]1CO[C@@H]1C(=O)O 94395 [1,0,0,1,0,0|1,0,1]=4 94 B8R1.31 N[C@H]1CO[C@@H]1C(=O)O 94397 [1,0,0,1,0,0|1,0,1]=4 95 B8R1.7 O=C(O)[C@@H]1CCNN1 AT21725 [1,0,0,1,0,0|0,0,1]=3 96 B8R1.7 O=C(O)[C@@H]1CCON1 D75847 [1,0,0,1,0,0|0,0,2]=4 97 B8R1.23 O=C1C[C@@H](C(=O)O)O1 P17181 [1,0,0,1,0,0|1,0,0]=3 98 B8R1.50 N[C@@H]1C(=O)NC[C@@H]1O AT23609 [0,0,0,1,1,0|1,0,1]=4 99 B8R1.50 N[C@@H]1C(=O)NC[C@@H]1O AT26183 [0,0,0,1,1,0|1,0,1]=4 100 B8R1.50 N[C@@H]1C(=O)NC[C@H]1O AT23610 [0,0,0,1,1,0|1,0,1]=4 101 B8R1.50 N[C@@H]1C(=O)NC[C@H]1O AT26184 [0,0,0,1,1,0|1,0,1]=4 102 B10R1.13 O=C1CC[C@@H](C(=O)O)NC1 55713 [0,0,0,1,0,1|1,0,0]=3 103 B10R1.13 O=C1CC[C@@H](C(=O)O)NC1 55715 [0,0,0,1,0,1|1,0,0]=3 104 B10R1.359 O=C(O)[C@@H]1CCS(=O)(=O)N1 52423 [0,0,0,1,0,1|2,0,0]=4 105 B10R1.470 C[C@@]1(C(=O)O)CCC(=O)N1 AT26434 [0,0,0,1,0,1|1,0,0]=3 106 B10R1.54 O=C(O)C[C@@H]1CNC(=O)C1 AC5906 [0,0,0,1,0,1|1,0,0]=3 107 B10R1.54 O=C(O)C[C@@H]1CNC(=O)C1 AT19060 [0,0,0,1,0,1|1,0,0]=3 108 B10R1.54 O=C(O)C[C@@H]1CNC(=O)C1 AT19061 [0,0,0,1,0,1|1,0,0]=3 109 B10R1.14 COC(=O)[C@@H]1CNC(=O)O1 94947 [0,1,0,1,0,0|2,0,0]=4 110 B10R1.424 COC(=O)C1(N)CC(=O)C1 AT23628 [0,1,0,1,0,0|1,0,0]=3 111 B10R1.113 CC(=O)[C@H]1CCNC(=O)C1 AC9648 [0,1,0,1,0,0|2,0,0]=4 112 B10R1.113 O=C(O)C1CS(=O)CCN1 E72832 [0,1,0,1,0,0|2,0,0]=4 113 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 AT10792 [0,1,0,1,0,0|1,0,0]=3 114 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 FD7137 [0,1,0,1,0,0|1,0,0]=3 115 B10R1.113 O=C1CCO[C@H](C(=O)O)C1 AT12462 [0,1,0,1,0,0|2,0,0]=4 116 B10R1.361 NC(=O)C1CCC1C(=O)O E72885 [0,1,0,1,0,0|1,0,0]=3 117 B10R0.98 N=C(N)NCC[C@H](N)C(=O)O I11722 [0,0,0,0,0,2|1,0,0]=3