0 B7R0.6 C[C@H](N)CCC(=O)O D75535 [0,0,0,0,0,0|1,0,2]=3 1 B7R0.6 O=C(O)CCC(F)F P19183 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.6 O=C(O)CSC(F)F AC9774 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.6 O=C(O)\C=C\C(F)F AT12711 [0,0,0,0,0,0|2,0,0]=2 4 B7R0.6 O=C(O)\C=C\C(F)F D74796 [0,0,0,0,0,0|2,0,0]=2 5 B6R0.4 N#C\C=C\C(=O)O AC9289 [1,0,0,0,0,0|1,0,1]=3 6 B6R0.4 NCC#CC(=O)O AT20731 [1,0,0,0,0,0|1,0,2]=4 7 B6R0.4 NC\C=C/C(=O)O AT20734 [1,0,0,0,0,0|1,0,0]=2 8 B6R0.4 NC\C=C\C(=O)O AT20733 [1,0,0,0,0,0|1,0,0]=2 9 B6R0.4 O=C(O)C#CCCl D85992 [1,0,0,0,0,0|1,0,2]=4 10 B8R0.9 COC(=O)CC[C@H](C)Br AT23331 [0,1,0,0,0,0|1,0,2]=4 11 B8R0.9 COC(=O)\C=C\C(C)C D77192 [0,1,0,0,0,0|0,0,0]=1 12 B8R0.9 NC[C@@H](N)CCC(=O)O AT25327 [0,1,0,0,0,0|1,0,2]=4 13 B8R0.23 CC(C)C[C@H](Br)C(=O)O AT22422 [0,1,0,0,0,0|0,0,2]=3 14 B8R0.29 CC(F)(F)CCC(=O)O D86382 [0,1,0,0,0,0|1,0,2]=4 15 B8R0.29 [2H]C([2H])(C)CCC(=O)O D97943 [0,1,0,0,0,0|1,0,2]=4 16 B8R1.3 CN1C=CC(=O)CC1 D73438 [0,0,0,1,0,0|2,0,0]=3 17 B8R1.3 O=C1CC[C@H](O)CO1 AT23772 [0,0,0,1,0,0|1,0,2]=4 18 B8R1.3 O=C1CC[C@H](O)CO1 AT23773 [0,0,0,1,0,0|1,0,2]=4 19 B8R1.20 CC1CC1CC(=O)O E72880 [0,0,0,1,0,0|0,0,2]=3 20 B8R1.23 C[C@H]1C[C@H](C(=O)O)C1 37682 [0,0,0,1,0,0|0,0,2]=3 21 B8R1.35 O=C(O)COC1CC1 AT13750 [0,0,0,1,0,0|1,0,1]=3 22 B8R1.51 CC1(C)CC(=O)NO1 D73554 [0,0,0,1,0,0|3,0,0]=4 23 B8R1.51 CC1(C)CSC(=O)N1 AT20223 [0,0,0,1,0,0|2,0,1]=4 24 B8R1.51 CC1(C)NCC(=O)N1 F31287 [0,0,0,1,0,0|2,0,1]=4 25 B8R0.28 CC(C)\C=C\CC(C)C T70700 [0,0,0,0,0,1|2,0,1]=4 26 B5R0.2 CCOCC=O AT18655 [2,0,0,0,0,0|1,0,1]=4 27 B7R0.3 CCONC(=O)CO AT24923 [1,1,0,0,0,0|2,0,0]=4 28 B7R0.4 CCCCC[13C](=O)O 41454 [1,1,0,0,0,0|0,0,2]=4 29 B7R0.4 COC\C=C\B(O)O A51279 [1,1,0,0,0,0|1,0,1]=4 30 B7R0.4 O=C(O)COCCBr C70239 [1,1,0,0,0,0|1,0,1]=4 31 B7R0.4 O=C(O)COCCF AT25496 [1,1,0,0,0,0|1,0,1]=4 32 B7R0.5 C\C=C\[C@H](C)C(=O)O AC9353 [1,1,0,0,0,0|0,0,2]=4 33 B7R0.9 CC(F)(F)CC(=O)O H11192 [0,1,0,0,1,0|1,0,1]=4 34 B7R0.9 CP(C)(=O)CC(=O)O D76431 [0,1,0,0,1,0|1,0,1]=4 35 B7R0.16 C[C@@H](O)[C@H](O)C(=O)O AT23378 [0,1,0,0,1,0|1,0,1]=4 36 B7R0.16 C[C@@H](O)[C@H]([15NH2])C(=O)O 41455 [0,1,0,0,1,0|1,0,1]=4 37 B7R0.16 C[C@H](F)[C@H](N)C(=O)O E73061 [0,1,0,0,1,0|1,0,1]=4 38 B7R0.16 C[C@H](N)[C@@H](C)C(=O)O 75053 [0,1,0,0,1,0|1,0,1]=4 39 B9R0.1 CCN(C)C\C=C\C(N)=O D73394 [0,1,0,0,0,1|2,0,0]=4 40 B9R0.7 C[C@H](S)C(=O)NCC(=O)O AC9095 [0,1,0,0,0,1|1,0,1]=4 41 B9R0.56 C[N+](C)(C)C\C=C\C(N)=O E72561 [0,1,0,0,0,1|2,0,0]=4 42 B9R0.11 [2H][C@](N)(CC(C)C)C(=O)O D99373 [0,2,0,0,0,0|0,0,2]=4 43 B9R0.39 CC(=O)\C(C#N)=C\N(C)C AT21662 [0,2,0,0,0,0|2,0,0]=4 44 B9R0.57 CC(=O)C(=O)OC(C)(C)C AT12821 [0,2,0,0,0,0|2,0,0]=4 45 B9R0.57 CC(C)(F)C[C@H](N)C(=O)O 81474 [0,2,0,0,0,0|0,0,2]=4 46 B7R1.2 C[C@H]1CC(=O)CN1 AT25616 [1,0,0,1,0,0|1,0,1]=4 47 B7R1.2 C[C@H]1CC(=O)CN1 AT25617 [1,0,0,1,0,0|1,0,1]=4 48 B7R1.2 C[C@H]1CC(=O)CN1 AT25618 [1,0,0,1,0,0|1,0,1]=4 49 B7R1.2 C[C@H]1CC(=O)CN1 C92326 [1,0,0,1,0,0|1,0,1]=4 50 B7R1.2 C[C@H]1CC(=O)CN1 C92327 [1,0,0,1,0,0|1,0,1]=4 51 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12316 [1,0,0,1,0,0|0,0,2]=4 52 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12373 [1,0,0,1,0,0|0,0,2]=4 53 B7R1.14 CC1(C)C=CCC1 AC8462 [1,0,0,1,0,0|1,0,1]=4 54 B7R1.17 CC1(C)CCC1=O P17178 [1,0,0,1,0,0|0,0,2]=4 55 B7R1.17 CC1(C)CNC1=O D72852 [1,0,0,1,0,0|1,0,1]=4 56 B7R1.17 CC1(C)OCC1=O P17179 [1,0,0,1,0,0|1,0,1]=4 57 B7R1.20 O=C(O)C=C1CC1 AT21198 [1,0,0,1,0,0|0,0,0]=2 58 B9R1.35 CC(C)C1=NN=C(Br)O1 AT16453 [0,0,0,1,0,1|2,0,0]=4 59 B9R1.35 CC1=CC(C(=O)O)=CO1 AT17486 [0,0,0,1,0,1|0,0,2]=4 60 B9R1.35 CC1=CC=C([C@H](C)N)O1 D96335 [0,0,0,1,0,1|2,0,0]=4 61 B9R1.35 CC1=CC=C([C@H](C)N)O1 D96391 [0,0,0,1,0,1|2,0,0]=4 62 B9R1.35 CC1=CC=C([C@H](C)N)O1 Y12181 [0,0,0,1,0,1|2,0,0]=4 63 B9R1.35 CC1=COC(C(=O)O)=C1 P12603 [0,0,0,1,0,1|0,0,2]=4 64 B9R1.35 CC1=COC(C(=O)O)=N1 94252 [0,0,0,1,0,1|1,0,1]=4 65 B9R1.35 CC1CC(C(=O)O)CN1 AT24890 [0,0,0,1,0,1|0,0,2]=4 66 B9R1.35 CC1CCC(C(=O)O)C1 72652 [0,0,0,1,0,1|0,0,2]=4 67 B9R1.35 CN1N=CC(C(=O)O)=N1 AT25233 [0,0,0,1,0,1|2,0,0]=4 68 B9R1.35 C[C@@H]1C[C@H](C(=O)O)CN1 AT24897 [0,0,0,1,0,1|0,0,2]=4 69 B9R1.35 C[C@@H]1C[C@H](C(=O)O)CN1 AT24899 [0,0,0,1,0,1|0,0,2]=4 70 B9R1.35 C[C@H](N)C1=CC=C(Br)O1 E72737 [0,0,0,1,0,1|2,0,0]=4 71 B9R1.35 C[C@H](N)C1=CC=C(Br)O1 Y11514 [0,0,0,1,0,1|2,0,0]=4 72 B9R1.35 C[C@H](N)C1=CC=C(Br)O1 Y11522 [0,0,0,1,0,1|2,0,0]=4 73 B9R1.35 C[C@H]1CN[C@H](C(=O)O)C1 AT21805 [0,0,0,1,0,1|0,0,2]=4 74 B9R1.35 C[C@H]1CN[C@H](C(=O)O)C1 AT21807 [0,0,0,1,0,1|0,0,2]=4 75 B9R1.35 C[C@H]1C[C@H](C(=O)O)CN1 AT24892 [0,0,0,1,0,1|0,0,2]=4 76 B9R1.35 C[C@H]1C[C@H](C(=O)O)CN1 AT24894 [0,0,0,1,0,1|0,0,2]=4 77 B9R1.35 N[C@H]1CC=C(C(=O)O)C1 AT12406 [0,0,0,1,0,1|1,0,0]=3 78 B9R1.161 CC(C)[C@H]1C[C@@H]1C(=O)O AT11293 [0,0,0,1,0,1|0,0,2]=4 79 B9R1.161 CC(C)[C@H]1C[C@@H]1C(=O)O AT11295 [0,0,0,1,0,1|0,0,2]=4 80 B9R1.166 CC1(C)CO[C@@H]1C(=O)O E72851 [0,0,0,1,0,1|0,0,2]=4 81 B9R1.1 CC[C@@H]1C=CC(=O)CC1 AT12677 [0,1,0,1,0,0|1,0,0]=3 82 B9R1.69 O=C1OC[C@H](Br)C=C1Br AC4040 [0,1,0,1,0,0|1,0,0]=3 83 B9R1.84 O=C(O)CCC1CNC1 AT26044 [0,1,0,1,0,0|0,0,2]=4 84 B9R1.84 O=C(O)CCC1COC1 52191 [0,1,0,1,0,0|0,0,2]=4 85 B9R1.84 O=C(O)COC1CNC1 AT23441 [0,1,0,1,0,0|1,0,1]=4 86 B9R1.95 NCC1CC(C(=O)O)C1 P13732 [0,1,0,1,0,0|0,0,2]=4 87 B9R1.95 O=C(O)[C@H]1C[C@@H](CO)C1 P18552 [0,1,0,1,0,0|0,0,2]=4 88 B9R1.95 O=C(O)[C@H]1C[C@H](CO)C1 P18553 [0,1,0,1,0,0|0,0,2]=4 89 B9R1.38 CC1(C)SC(=O)NC1=O D73418 [0,1,0,1,0,0|1,1,0]=4 90 B9R1.112 C[C@H](SC1CC1)C(=O)O AC8726 [0,1,0,1,0,0|1,0,1]=4 91 B9R1.112 O=C(O)[C@@H](O)CC1CC1 AT24786 [0,1,0,1,0,0|0,0,2]=4 92 B9R1.137 N[C@@H](CC(=O)O)C1CC1 F53443 [0,1,0,1,0,0|0,0,2]=4 93 B9R1.137 N[C@@H](CC(=O)O)C1CC1 F53536 [0,1,0,1,0,0|0,0,2]=4 94 B9R1.137 N[C@@H](CC(=O)O)C1CC1 F53574 [0,1,0,1,0,0|0,0,2]=4 95 B9R1.137 N[C@@H](CC(=O)O)C1CC1 F53768 [0,1,0,1,0,0|0,0,2]=4 96 B9R1.152 CC1CC(N)(C(=O)O)C1 AT19782 [0,1,0,1,0,0|0,0,2]=4 97 B9R1.164 CC1(C)C[C@@H](C(=O)O)N1 AT23789 [0,1,0,1,0,0|0,0,2]=4 98 B9R1.164 C[C@]1(F)C[C@@H](C(=O)O)C1 91897 [0,1,0,1,0,0|0,0,2]=4 99 B9R1.169 CC1(C)C[C@@]1(N)C(=O)O AT12985 [0,1,0,1,0,0|0,0,2]=4 100 B9R1.169 CC1(C)C[C@@]1(O)C(=O)O AT22983 [0,1,0,1,0,0|0,0,2]=4 101 B5R0.5 CC(=O)[C@H](C)N 91521 [0,0,0,0,2,0|2,0,0]=4 102 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [0,0,0,0,2,0|1,0,0]=3