0 B6R0.2 C=C(I)CC(=O)O E73427 [0,0,0,0,0,0|1,0,2]=3 1 B7R0.2 CN[C@@H](C)CC(=O)O D72538 [0,1,0,0,0,0|0,0,2]=3 2 B7R0.2 NC[C@@H](F)CC(=O)O AT24734 [0,1,0,0,0,0|1,0,2]=4 3 B7R0.2 N[C@H](CF)CC(=O)O AT24444 [0,1,0,0,0,0|1,0,2]=4 4 B7R0.2 N[C@H](CF)CC(=O)O AT24502 [0,1,0,0,0,0|1,0,2]=4 5 B7R0.2 N[C@H](CF)CC(=O)O AT24503 [0,1,0,0,0,0|1,0,2]=4 6 B7R0.9 CC(F)(F)CC(=O)O H11192 [0,1,0,0,0,0|1,0,2]=4 7 B7R0.9 CP(C)(=O)CC(=O)O D76431 [0,1,0,0,0,0|1,0,1]=3 8 B7R0.16 C[C@@H](O)[C@H](O)C(=O)O AT23378 [0,1,0,0,0,0|1,0,2]=4 9 B7R0.16 C[C@@H](O)[C@H]([15NH2])C(=O)O 41455 [0,1,0,0,0,0|1,0,2]=4 10 B7R0.16 C[C@H](F)[C@H](N)C(=O)O E73061 [0,1,0,0,0,0|1,0,2]=4 11 B7R0.16 C[C@H](N)[C@@H](C)C(=O)O 75053 [0,1,0,0,0,0|1,0,2]=4 12 B7R1.2 CC1=COC(Cl)=N1 AT18557 [0,0,0,1,0,0|2,0,1]=4 13 B7R1.2 CC1=NOC(Br)=C1 AT19745 [0,0,0,1,0,0|2,0,0]=3 14 B7R1.2 NC1=CC(Br)=NO1 D72556 [0,0,0,1,0,0|3,0,0]=4 15 B7R1.2 O=C1CSC(=O)C1 AT24293 [0,0,0,1,0,0|1,1,1]=4 16 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12316 [0,0,0,1,0,0|0,0,2]=3 17 B7R1.12 C[C@H]1C[C@@H]1C(=O)O AT12373 [0,0,0,1,0,0|0,0,2]=3 18 B7R1.12 O=C(O)[C@@H]1C[C@@H]1Br E73137 [0,0,0,1,0,0|1,0,2]=4 19 B7R1.12 O=C(O)[C@H]1C[C@@H]1I CS3435 [0,0,0,1,0,0|1,0,2]=4 20 B7R1.20 NC(=O)CC1CC1 D72924 [0,0,0,1,0,0|1,0,2]=4 21 B7R1.20 O=C(Cl)OC1CC1 C77415 [0,0,0,1,0,0|2,0,1]=4 22 B7R1.20 O=C(O)C=C1CC1 AT21198 [0,0,0,1,0,0|0,0,0]=1 23 B5R0.5 CC(=O)[C@H](C)N 91521 [0,0,0,0,1,0|2,0,1]=4 24 B5R0.5 [13CH3][13C@H]([15NH2])[13C](=O)O D98095 [0,0,0,0,1,0|1,0,1]=3 25 B7R0.6 C[C@H](N)CCC(=O)O D75535 [0,0,0,0,0,1|1,0,2]=4 26 B7R0.6 O=C(O)\C=C\C(F)F AT12711 [0,0,0,0,0,1|2,0,1]=4 27 B7R0.6 O=C(O)\C=C\C(F)F D74796 [0,0,0,0,0,1|2,0,1]=4 28 B4R0.1 CN(N)C=O D74578 [2,0,0,0,0,0|2,0,0]=4 29 B6R0.4 N#C\C=C\C(=O)O AC9289 [1,1,0,0,0,0|0,0,1]=3 30 B6R0.4 NCC#CC(=O)O AT20731 [1,1,0,0,0,0|0,0,2]=4 31 B6R0.4 NC\C=C/C(=O)O AT20734 [1,1,0,0,0,0|0,0,0]=2 32 B6R0.4 NC\C=C\C(=O)O AT20733 [1,1,0,0,0,0|0,0,0]=2 33 B6R0.4 O=C(O)C#CCCl D85992 [1,1,0,0,0,0|0,0,2]=4 34 B6R0.5 C[N+](C)(C)CC=O C77425 [1,1,0,0,0,0|1,0,1]=4 35 B6R0.7 [2H][C@@](C)(N)C(=O)O D98482 [0,1,0,0,1,0|1,0,1]=4 36 B6R0.7 [2H][C@@](C)(N)C(=O)O D99309 [0,1,0,0,1,0|1,0,1]=4 37 B8R0.9 COC(=O)\C=C\C(C)C D77192 [0,1,0,0,0,1|0,0,1]=3 38 B8R0.23 CC(C)C[C@H](Br)C(=O)O AT22422 [0,1,0,0,0,1|0,0,2]=4 39 B8R0.23 [13CH2]=[13C]([13CH2][13C](=O)O)[13C](=O)O C90148 [0,1,0,0,0,1|2,0,0]=4 40 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O D76826 [0,2,0,0,0,0|0,0,2]=4 41 B8R0.2 CC[C@H](C)[C@H]([15NH2])C(=O)O 41457 [0,2,0,0,0,0|0,0,2]=4 42 B8R0.2 CO[C@@H](C)[C@H](N)C(=O)O AT10680 [0,2,0,0,0,0|0,0,2]=4 43 B8R0.2 [2H]OC(=O)C([2H])=C([2H])[2H] D97900 [0,2,0,0,0,0|2,0,0]=4 44 B8R0.19 COC(=O)CC(=O)CF AT24447 [0,2,0,0,0,0|1,0,1]=4 45 B8R0.19 COC(=O)C[C@H](C)CBr AT23326 [0,2,0,0,0,0|0,0,2]=4 46 B8R0.19 COC(=O)C[C@H](C)CBr AT23327 [0,2,0,0,0,0|0,0,2]=4 47 B8R0.37 [2H][C@@](N)(C(=O)O)C(C)C D99110 [0,2,0,0,0,0|0,0,2]=4 48 B6R1.2 NC1=COC=C1 AC9528 [1,0,0,1,0,0|1,0,1]=4 49 B6R1.2 O=C1C=COC1 D75288 [1,0,0,1,0,0|1,0,0]=3 50 B6R1.2 O=C1NC=CO1 C74434 [1,0,0,1,0,0|1,0,1]=4 51 B6R1.2 OC1=CC=CS1 AC4704 [1,0,0,1,0,0|0,1,1]=4 52 B6R1.5 OC1=C[C@@H](F)C1 F18634 [1,0,0,1,0,0|1,0,1]=4 53 B6R1.8 C[C@H]1C[C@@H]1C=O AT23548 [1,0,0,1,0,0|0,0,2]=4 54 B8R1.3 CN1C=CC(=O)CC1 D73438 [0,0,0,1,0,1|2,0,0]=4 55 B8R1.20 CC1CC1CC(=O)O E72880 [0,0,0,1,0,1|0,0,2]=4 56 B8R1.23 C[C@H]1C[C@H](C(=O)O)C1 37682 [0,0,0,1,0,1|0,0,2]=4 57 B8R1.23 O=C1C[C@@H](C(=O)O)O1 P17181 [0,0,0,1,0,1|1,0,1]=4 58 B8R1.35 O=C(O)COC1CC1 AT13750 [0,0,0,1,0,1|0,0,2]=4 59 B8R1.1 CC1=CC(C=O)=NS1 F14135 [0,1,0,1,0,0|2,0,0]=4 60 B8R1.1 CC1=COC(C=O)=C1 P11782 [0,1,0,1,0,0|0,0,1]=3 61 B8R1.1 CC1=COC(CN)=C1 P11789 [0,1,0,1,0,0|1,0,1]=4 62 B8R1.1 CC1=NSC(CO)=C1 AT21143 [0,1,0,1,0,0|1,1,0]=4 63 B8R1.1 CCC1=NOC(Br)=C1 AT19746 [0,1,0,1,0,0|2,0,0]=4 64 B8R1.1 CCC1=NOC(O)=C1 AT19691 [0,1,0,1,0,0|1,0,1]=4 65 B8R1.1 COC1=NOC(Br)=C1 AT19613 [0,1,0,1,0,0|2,0,0]=4 66 B8R1.1 COC1=NOC(O)=C1 AT19567 [0,1,0,1,0,0|1,0,1]=4 67 B8R1.1 COC1=NOC(S)=C1 AT19574 [0,1,0,1,0,0|1,1,0]=4 68 B8R1.1 NCC1=CC(O)=NO1 D86836 [0,1,0,1,0,0|2,0,0]=4 69 B8R1.1 NC[C@H]1COC(=O)N1 P14076 [0,1,0,1,0,0|1,0,1]=4 70 B8R1.1 O=C1C=C(CBr)ON1 D73595 [0,1,0,1,0,0|2,0,0]=4 71 B8R1.1 OCC1=COC(Br)=C1 AT23870 [0,1,0,1,0,0|1,0,1]=4 72 B8R1.4 O=C1C=C(Br)C=CO1 A10539 [0,1,0,1,0,0|1,0,1]=4 73 B8R1.4 O=C1C=C(O)C=CO1 AT26917 [0,1,0,1,0,0|1,0,1]=4 74 B8R1.18 CN1N=C(O)C=C1Cl AT14035 [0,1,0,1,0,0|2,0,0]=4 75 B8R1.18 CN1OC(=O)C=C1N AT19693 [0,1,0,1,0,0|1,0,0]=3 76 B8R1.18 C[C@@H]1C[C@H](O)C(=O)N1 AT26252 [0,1,0,1,0,0|1,0,1]=4 77 B8R1.31 O=C(O)[C@@H]1CCC1=O 54673 [0,1,0,1,0,0|1,0,1]=4 78 B8R1.31 O=C(O)[C@@H]1CNC1=O D72827 [0,1,0,1,0,0|1,0,1]=4 79 B8R1.34 O=C(O)CN1CCC1 D96863 [0,1,0,1,0,0|1,0,1]=4 80 B8R1.34 O=C(O)C[C@H]1CCN1 P19180 [0,1,0,1,0,0|0,0,2]=4 81 B8R1.40 COC(=O)C=C1CC1 AT21192 [0,1,0,1,0,0|0,0,0]=2 82 B8R1.42 CC1(CC(=O)O)CC1 D86405 [0,1,0,1,0,0|0,0,2]=4 83 B8R1.42 NC1(CC(=O)O)CC1 F30393 [0,1,0,1,0,0|0,0,2]=4 84 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT12376 [0,1,0,1,0,0|0,0,2]=4 85 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT12377 [0,1,0,1,0,0|0,0,2]=4 86 B8R1.43 CC[C@H]1C[C@@H]1C(=O)O AT23983 [0,1,0,1,0,0|0,0,2]=4 87 B8R1.43 COC1CC1C(=O)O C77471 [0,1,0,1,0,0|0,0,2]=4 88 B8R1.43 NCC1CC1C(=O)O P17932 [0,1,0,1,0,0|0,0,2]=4 89 B8R1.43 NC[C@@H]1C[C@@H]1C(=O)O AT20753 [0,1,0,1,0,0|0,0,2]=4 90 B8R1.43 NC[C@H]1C[C@@H]1C(=O)O AT20752 [0,1,0,1,0,0|0,0,2]=4 91 B8R1.43 O=C(O)C1CC1CO D75978 [0,1,0,1,0,0|0,0,2]=4 92 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23907 [0,1,0,1,0,0|0,0,2]=4 93 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23914 [0,1,0,1,0,0|0,0,2]=4 94 B8R1.43 O=C(O)[C@H]1C[C@@H]1CF AT23915 [0,1,0,1,0,0|0,0,2]=4 95 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23906 [0,1,0,1,0,0|0,0,2]=4 96 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23912 [0,1,0,1,0,0|0,0,2]=4 97 B8R1.43 O=C(O)[C@H]1C[C@H]1CF AT23913 [0,1,0,1,0,0|0,0,2]=4 98 B8R1.30 CC1CC1(C)C(=O)O W16204 [0,1,0,1,0,0|0,0,2]=4 99 B8R1.50 CC1=NOC(Br)=C1C AT19747 [0,1,0,1,0,0|2,0,0]=4 100 B8R1.50 CN1CCC(=O)C1=O C77472 [0,1,0,1,0,0|2,0,0]=4 101 B8R1.54 O=C(O)[C@@H](O)C1CC1 AT24777 [0,1,0,1,0,0|0,0,2]=4 102 B8R1.54 O=C(O)[C@@H](O)C1CC1 E73379 [0,1,0,1,0,0|0,0,2]=4 103 B8R2.38 O=C1OC[C@@H]2C[C@H]12 AT22533 [0,0,0,2,0,0|0,0,2]=4