0 B7R0.6 C[C@H](N)CCC(=O)O D75535 [0,0,0,0,0,0|3,0,0]=3 1 B7R0.6 C[C@H](N)COC(F)F AT11802 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.6 C[C@H](N)COC(F)F AT11804 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.6 C[C@H](N)COC(F)F AT14502 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.6 C[C@H](N)COC(F)F AT14505 [0,0,0,0,0,0|3,0,1]=4 5 B7R0.6 C[C@H](N)COC(F)F AT14898 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.6 O=C(O)CCC(F)F P19183 [0,0,0,0,0,0|4,0,0]=4 7 B6R0.4 CC#CC[C@H](C)N AT21841 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.4 CC(=O)CCCN C77428 [1,0,0,0,0,0|2,0,0]=3 9 B8R0.9 COC(=O)CC[C@H](C)Br AT23331 [0,1,0,0,0,0|2,0,0]=3 10 B8R0.9 COC(=O)\C=C\C(C)C D77192 [0,1,0,0,0,0|1,0,1]=3 11 B8R0.9 NC[C@@H](N)CCC(=O)O AT25327 [0,1,0,0,0,0|3,0,0]=4 12 B8R0.23 CC(C)C[C@H](Br)C(=O)O AT22422 [0,1,0,0,0,0|2,0,0]=3 13 B8R0.29 CC(F)(F)CCC(=O)O D86382 [0,1,0,0,0,0|3,0,0]=4 14 B8R0.29 [2H]C([2H])(C)CCC(=O)O D97943 [0,1,0,0,0,0|3,0,0]=4 15 B8R1.3 C=C1CCC(O)CC1 AT15311 [0,0,0,1,0,0|3,0,0]=4 16 B8R1.3 CN1C=CC(=O)CC1 D73438 [0,0,0,1,0,0|2,0,1]=4 17 B8R1.3 C[C@H]1CC[C@H](C)CC1 F10496 [0,0,0,1,0,0|2,0,1]=4 18 B8R1.3 C[C@H]1CO[C@@H](C)CN1 AC8572 [0,0,0,1,0,0|2,0,1]=4 19 B8R1.3 O=C1CC[C@H](O)CO1 AT23772 [0,0,0,1,0,0|1,0,0]=2 20 B8R1.3 O=C1CC[C@H](O)CO1 AT23773 [0,0,0,1,0,0|1,0,0]=2 21 B8R1.20 CC1CC1CC(=O)O E72880 [0,0,0,1,0,0|2,0,0]=3 22 B8R1.23 CC(C)C1CC(N)C1 AT13079 [0,0,0,1,0,0|2,0,1]=4 23 B8R1.23 C[C@H]1C[C@H](C(=O)O)C1 37682 [0,0,0,1,0,0|2,0,0]=3 24 B8R1.23 NC(=O)N1CC(N)C1 AT23063 [0,0,0,1,0,0|3,0,0]=4 25 B8R1.23 NC(=O)N1CC(O)C1 AT23068 [0,0,0,1,0,0|3,0,0]=4 26 B8R1.23 NC(=O)[C@H]1C[C@@H](N)C1 W15876 [0,0,0,1,0,0|3,0,0]=4 27 B8R1.23 O=C1C[C@@H](C(=O)O)O1 P17181 [0,0,0,1,0,0|2,0,1]=4 28 B8R1.35 O=C(O)COC1CC1 AT13750 [0,0,0,1,0,0|3,0,0]=4 29 B8R1.51 CC1(C)CC(=O)NO1 D73554 [0,0,0,1,0,0|2,0,0]=3 30 B8R1.51 CC1(C)CN=C(N)N1 AT25105 [0,0,0,1,0,0|3,0,0]=4 31 B8R1.51 CC1(C)CSC(=O)N1 AT20223 [0,0,0,1,0,0|1,1,0]=3 32 B8R1.51 CC1(C)NCC(=O)N1 F31287 [0,0,0,1,0,0|3,0,0]=4 33 B8R1.51 C[C@@H]1CNC(C)(C)C1 D75540 [0,0,0,1,0,0|2,0,1]=4 34 B8R1.51 C[C@H]1CC(C)(C)CN1 E72926 [0,0,0,1,0,0|2,0,1]=4 35 B8R1.51 C[C@H]1CNS(=O)(=O)C1 AT12411 [0,0,0,1,0,0|3,0,0]=4 36 B8R1.51 O=C1CCC(F)(F)C1 C90742 [0,0,0,1,0,0|3,0,0]=4 37 B8R1.77 CC(=O)[C@H]1CC1(F)F AT23960 [0,0,0,1,0,0|3,0,0]=4 38 B6R0.2 CC(N)CC(C)O AT23544 [0,0,0,0,1,0|1,0,2]=4 39 B6R0.2 C[C@H](N)CN(C)C AT11416 [0,0,0,0,1,0|2,0,1]=4 40 B8R0.28 CC(C)\C=C\CC(C)C T70700 [0,0,0,0,0,1|2,0,1]=4 41 B8R0.28 O=C(O)COCC(F)F AT25472 [0,0,0,0,0,1|3,0,0]=4 42 B5R0.1 CNC[C@H](C)O C77457 [2,0,0,0,0,0|2,0,0]=4 43 B5R0.1 C[S@](=O)CCN AT24515 [2,0,0,0,0,0|2,0,0]=4 44 B5R0.2 CCOCC=O AT18655 [2,0,0,0,0,0|2,0,0]=4 45 B5R0.2 O=CCCCBr AT24507 [2,0,0,0,0,0|2,0,0]=4 46 B7R0.3 CCONC(=O)CO AT24923 [1,1,0,0,0,0|2,0,0]=4 47 B7R0.3 C\C=C(/C)CCCC T72329 [1,1,0,0,0,0|2,0,0]=4 48 B7R0.3 O=C(CO)NCCO D86391 [1,1,0,0,0,0|2,0,0]=4 49 B7R0.4 CCCCC[13C](=O)O 41454 [1,1,0,0,0,0|2,0,0]=4 50 B7R0.4 C[S@](=O)CCCCN AT23964 [1,1,0,0,0,0|2,0,0]=4 51 B7R0.4 NCCCCC(N)=O D77059 [1,1,0,0,0,0|2,0,0]=4 52 B7R0.4 O=C(O)COCCBr C70239 [1,1,0,0,0,0|2,0,0]=4 53 B7R0.4 O=C(O)COCCF AT25496 [1,1,0,0,0,0|2,0,0]=4 54 B7R0.9 CC(F)(F)CC(=O)O H11192 [0,1,0,0,1,0|2,0,0]=4 55 B7R0.9 CP(C)(=O)CC(=O)O D76431 [0,1,0,0,1,0|2,0,0]=4 56 B7R0.16 C[C@@H](O)[C@H](O)C(=O)O AT23378 [0,1,0,0,1,0|2,0,0]=4 57 B7R0.16 C[C@@H](O)[C@H]([15NH2])C(=O)O 41455 [0,1,0,0,1,0|2,0,0]=4 58 B7R0.16 C[C@H](F)[C@H](N)C(=O)O E73061 [0,1,0,0,1,0|2,0,0]=4 59 B7R0.16 C[C@H](N)[C@@H](C)C(=O)O 75053 [0,1,0,0,1,0|2,0,0]=4 60 B9R0.11 [2H][C@](N)(CC(C)C)C(=O)O D99373 [0,2,0,0,0,0|2,0,0]=4 61 B9R0.57 CC(=O)C(=O)OC(C)(C)C AT12821 [0,2,0,0,0,0|2,0,0]=4 62 B9R0.57 CC(C)(F)C[C@H](N)C(=O)O 81474 [0,2,0,0,0,0|2,0,0]=4 63 B9R0.77 CC(C)(F)COS(C)(=O)=O AT15735 [0,2,0,0,0,0|1,0,0]=3 64 B9R0.77 CC(C)(N)COS(=O)(=O)O AC8420 [0,2,0,0,0,0|2,0,0]=4 65 B9R0.77 CC(F)(F)COS(C)(=O)=O AT26843 [0,2,0,0,0,0|2,0,0]=4 66 B7R1.2 C[C@H]1CC(=O)CN1 AT25616 [1,0,0,1,0,0|2,0,0]=4 67 B7R1.2 C[C@H]1CC(=O)CN1 AT25617 [1,0,0,1,0,0|2,0,0]=4 68 B7R1.2 C[C@H]1CC(=O)CN1 AT25618 [1,0,0,1,0,0|2,0,0]=4 69 B7R1.2 C[C@H]1CC(=O)CN1 C92326 [1,0,0,1,0,0|2,0,0]=4 70 B7R1.2 C[C@H]1CC(=O)CN1 C92327 [1,0,0,1,0,0|2,0,0]=4 71 B7R1.2 C[C@H]1C[C@@H](C)CN1 87739 [1,0,0,1,0,0|1,0,1]=4 72 B7R1.2 C[C@H]1C[C@@H](C)CN1 87744 [1,0,0,1,0,0|1,0,1]=4 73 B7R1.2 N[C@@H]1CNC(=O)C1 D72849 [1,0,0,1,0,0|2,0,0]=4 74 B7R1.3 N[C@@H]1CC=CCC1 AT10535 [1,0,0,1,0,0|2,0,0]=4 75 B7R1.3 N[C@@H]1CC=CCC1 AT10537 [1,0,0,1,0,0|2,0,0]=4 76 B7R1.5 CCO[C@H]1C[C@@H]1N AT11448 [1,0,0,1,0,0|1,0,1]=4 77 B7R1.10 CO[C@H]1CC(=O)N1 D72811 [1,0,0,1,0,0|2,0,0]=4 78 B7R1.10 CSC1CC(=O)C1 AT20150 [1,0,0,1,0,0|2,0,0]=4 79 B7R1.10 O=C1C[C@H](CBr)O1 AC5920 [1,0,0,1,0,0|1,0,0]=3 80 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12316 [1,0,0,1,0,0|2,0,0]=4 81 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12373 [1,0,0,1,0,0|2,0,0]=4 82 B7R1.14 CC1(C)C=CCC1 AC8462 [1,0,0,1,0,0|1,0,1]=4 83 B7R1.17 CC1(C)CCC1=O P17178 [1,0,0,1,0,0|1,0,0]=3 84 B7R1.17 CC1(C)CNC1=O D72852 [1,0,0,1,0,0|1,0,0]=3 85 B7R1.17 CC1(C)OCC1=O P17179 [1,0,0,1,0,0|2,0,0]=4 86 B7R1.18 CC(=O)C1CNC1 C14559 [1,0,0,1,0,0|2,0,0]=4 87 B7R1.18 NC(=O)N1CCC1 D77052 [1,0,0,1,0,0|2,0,0]=4 88 B7R1.20 NC(=O)CC1CC1 D72924 [1,0,0,1,0,0|2,0,0]=4 89 B7R1.20 O=C(Cl)OC1CC1 C77415 [1,0,0,1,0,0|1,0,0]=3 90 B7R1.16 CC1(O)CC(=O)C1 AT22537 [0,0,0,1,1,0|1,0,0]=3 91 B7R1.16 C[C@H]1CC(C)(C)N1 D86024 [0,0,0,1,1,0|1,0,1]=4 92 B9R1.35 CC(=O)N1CC[C@H](N)C1 C77695 [0,0,0,1,0,1|2,0,0]=4 93 B9R1.35 CC(C)[C@@H]1CCC(=O)N1 D72845 [0,0,0,1,0,1|2,0,0]=4 94 B9R1.35 CC1CC(C(=O)O)CN1 AT24890 [0,0,0,1,0,1|2,0,0]=4 95 B9R1.35 CC1CCC(C(=O)O)C1 72652 [0,0,0,1,0,1|2,0,0]=4 96 B9R1.35 C[C@@H](F)[C@@H]1COC(=O)N1 AT25014 [0,0,0,1,0,1|2,0,0]=4 97 B9R1.35 C[C@@H]1C[C@H](C(=O)O)CN1 AT24897 [0,0,0,1,0,1|2,0,0]=4 98 B9R1.35 C[C@@H]1C[C@H](C(=O)O)CN1 AT24899 [0,0,0,1,0,1|2,0,0]=4 99 B9R1.35 C[C@H]1CN[C@H](C(=O)O)C1 AT21805 [0,0,0,1,0,1|2,0,0]=4 100 B9R1.35 C[C@H]1CN[C@H](C(=O)O)C1 AT21807 [0,0,0,1,0,1|2,0,0]=4 101 B9R1.35 C[C@H]1C[C@H](C(=O)O)CN1 AT24892 [0,0,0,1,0,1|2,0,0]=4 102 B9R1.35 C[C@H]1C[C@H](C(=O)O)CN1 AT24894 [0,0,0,1,0,1|2,0,0]=4 103 B9R1.161 CC(C)[C@H]1C[C@@H]1C(=O)O AT11293 [0,0,0,1,0,1|2,0,0]=4 104 B9R1.161 CC(C)[C@H]1C[C@@H]1C(=O)O AT11295 [0,0,0,1,0,1|2,0,0]=4 105 B9R1.166 CC1(C)CO[C@@H]1C(=O)O E72851 [0,0,0,1,0,1|1,0,0]=3 106 B9R1.1 CC[C@@H]1C=CC(=O)CC1 AT12677 [0,1,0,1,0,0|1,0,1]=4 107 B9R1.1 NC[C@H]1CNC(=O)CO1 AT21307 [0,1,0,1,0,0|2,0,0]=4 108 B9R1.1 NC[C@H]1CNC(=O)CO1 AT21313 [0,1,0,1,0,0|2,0,0]=4 109 B9R1.69 C[C@H]1CN(C)CCC1=O AT24784 [0,1,0,1,0,0|2,0,0]=4 110 B9R1.69 C[C@H]1CN(C)CCC1=O AT24785 [0,1,0,1,0,0|2,0,0]=4 111 B9R1.69 N[C@H]1C[C@@H](O)CNC1=O AT24178 [0,1,0,1,0,0|2,0,0]=4 112 B9R1.69 O=C1C[C@@H](O)[C@@H](O)CN1 81441 [0,1,0,1,0,0|2,0,0]=4 113 B9R1.82 COC(=O)[C@H]1C[C@@H](Br)C1 P14334 [0,1,0,1,0,0|2,0,0]=4 114 B9R1.84 O=C(O)CCC1CNC1 AT26044 [0,1,0,1,0,0|2,0,0]=4 115 B9R1.84 O=C(O)CCC1COC1 52191 [0,1,0,1,0,0|2,0,0]=4 116 B9R1.95 NCC1CC(C(=O)O)C1 P13732 [0,1,0,1,0,0|2,0,0]=4 117 B9R1.95 O=C(O)[C@H]1C[C@@H](CO)C1 P18552 [0,1,0,1,0,0|2,0,0]=4 118 B9R1.95 O=C(O)[C@H]1C[C@H](CO)C1 P18553 [0,1,0,1,0,0|2,0,0]=4 119 B9R1.125 C[C@@]1(CO)CNC(=O)C1 AT19124 [0,1,0,1,0,0|1,0,0]=3 120 B9R1.125 C[C@]1(CI)COC(=O)N1 E72090 [0,1,0,1,0,0|1,0,0]=3 121 B9R1.133 CC1(C)CO[C@@H](CN)C1 E73203 [0,1,0,1,0,0|1,0,1]=4 122 B9R1.147 CC(=O)CCC1(O)CC1 AT24658 [0,1,0,1,0,0|1,0,0]=3 123 B9R1.36 CC1(C)C[C@H](N)C(=O)N1 AT23524 [0,1,0,1,0,0|2,0,0]=4 124 B9R1.36 C[C@H]1CC(C)(C)NC1=O D75541 [0,1,0,1,0,0|2,0,0]=4 125 B9R1.112 O=C(O)[C@@H](O)CC1CC1 AT24786 [0,1,0,1,0,0|2,0,0]=4 126 B9R1.137 N[C@@H](CC(=O)O)C1CC1 F53443 [0,1,0,1,0,0|2,0,0]=4 127 B9R1.137 N[C@@H](CC(=O)O)C1CC1 F53536 [0,1,0,1,0,0|2,0,0]=4 128 B9R1.137 N[C@@H](CC(=O)O)C1CC1 F53574 [0,1,0,1,0,0|2,0,0]=4 129 B9R1.137 N[C@@H](CC(=O)O)C1CC1 F53768 [0,1,0,1,0,0|2,0,0]=4 130 B9R1.152 CC1CC(N)(C(=O)O)C1 AT19782 [0,1,0,1,0,0|2,0,0]=4 131 B9R1.164 CC1(C)C[C@@H](C(=O)O)N1 AT23789 [0,1,0,1,0,0|2,0,0]=4 132 B9R1.164 C[C@]1(F)C[C@@H](C(=O)O)C1 91897 [0,1,0,1,0,0|2,0,0]=4 133 B9R1.169 CC1(C)C[C@@]1(N)C(=O)O AT12985 [0,1,0,1,0,0|2,0,0]=4 134 B9R1.169 CC1(C)C[C@@]1(O)C(=O)O AT22983 [0,1,0,1,0,0|2,0,0]=4 135 B9R2.19 O=C1CCC2CC1C2 P12658 [0,0,0,2,0,0|1,0,0]=3 136 B9R2.19 O=C1NCC2CC1N2 P12451 [0,0,0,2,0,0|2,0,0]=4 137 B9R2.21 O=C1CC2CC2CN1 P19558 [0,0,0,2,0,0|1,0,0]=3 138 B9R2.145 CC(=O)C12CC(C1)C2 P20318 [0,0,0,2,0,0|1,0,0]=3 139 B5R0.5 CC(=O)[C@H](C)N 91521 [0,0,0,0,2,0|1,0,0]=3 140 B5R0.5 CC(C)[C@H](C)N AC5874 [0,0,0,0,2,0|1,0,1]=4 141 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [0,0,0,0,2,0|2,0,0]=4