0 B8R0.2 O=C(O)[C@@H](O)[C@H](O)CO 70210 [0,0,0,0,0,0|2,0,2]=4 1 B7R0.2 CC[C@H](C)OC(=O)Cl F11295 [1,0,0,0,0,0|2,0,0]=3 2 B7R0.5 CCCC(=O)C(=O)O T71973 [1,0,0,0,0,0|0,0,0]=1 3 B7R0.5 CCCC(=O)N(C)C C13351 [1,0,0,0,0,0|3,0,0]=4 4 B7R0.5 CCC[C@H](C)C(C)=O T72174 [1,0,0,0,0,0|2,0,1]=4 5 B7R0.5 CCC[C@H](N)C(=O)O 69024 [1,0,0,0,0,0|1,0,1]=3 6 B7R0.5 CCO[C@@H](C)C(=O)O AC6305 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.5 NCC[C@H](N)C(=O)O W10603 [1,0,0,0,0,0|2,0,1]=4 8 B7R0.5 N[C@@H](CCS)C(=O)O D90809 [1,0,0,0,0,0|2,0,1]=4 9 B7R0.10 CCN(C)C(=O)CBr W10395 [1,0,0,0,0,0|2,0,1]=4 10 B7R0.10 CC[C@@H](C)[C@@H](N)CO 28877 [1,0,0,0,0,0|1,0,2]=4 11 B7R0.10 CC[C@H](N)C(=O)OC F19412 [1,0,0,0,0,0|3,0,0]=4 12 B7R0.10 CN[C@@H](C)C(=O)OC C10941 [1,0,0,0,0,0|3,0,0]=4 13 B7R0.16 CC(C)=C(C)C(C)C D92447 [1,0,0,0,0,0|3,0,0]=4 14 B7R0.16 CC(C)[C@H](Cl)C(=O)O C15445 [1,0,0,0,0,0|1,0,1]=3 15 B7R0.16 CC(C)[C@H]([15NH2])C(=O)O 41398 [1,0,0,0,0,0|1,0,1]=3 16 B9R0.29 CC[C@H](C)[C@H](NC)C(=O)O AT16720 [0,1,0,0,0,0|1,0,1]=3 17 B9R1.3 CC1CCCC(C)C1=O D89826 [0,0,0,1,0,0|2,0,1]=4 18 B9R1.37 C[C@H]1CN(O)C(=O)[C@H]1N F50142 [0,0,0,1,0,0|3,0,0]=4 19 B9R1.41 CN1CCC[C@H]1C(=O)O 89054 [0,0,0,1,0,0|2,0,1]=4 20 B9R1.110 N[C@H](C(=O)O)C1CCC1 F31113 [0,0,0,1,0,0|1,0,1]=3 21 B6R0.1 C=CC[C@@H](C)CC D91307 [2,0,0,0,0,0|1,0,1]=4 22 B6R0.1 CCC\C(N)=N\O F10437 [2,0,0,0,0,0|2,0,0]=4 23 B6R0.1 CCOC(=O)C=O D78103 [2,0,0,0,0,0|1,0,0]=3 24 B6R0.1 CCOC(=O)NO 74124 [2,0,0,0,0,0|2,0,0]=4 25 B6R0.1 CC[C@H](C)CCO D91364 [2,0,0,0,0,0|0,0,2]=4 26 B6R0.1 CC[C@H](C)CCO T72450 [2,0,0,0,0,0|0,0,2]=4 27 B6R0.1 CC\C=C(/C)C=O D91397 [2,0,0,0,0,0|1,0,1]=4 28 B6R0.1 C\C=C\[C@@H](C)CC D91310 [2,0,0,0,0,0|1,0,0]=3 29 B6R0.2 CC(C)=CC(C)C T71140 [2,0,0,0,0,0|2,0,0]=4 30 B6R0.2 CC(C)OC(=O)Cl D97724 [2,0,0,0,0,0|2,0,0]=4 31 B6R0.2 CC(I)=CC(=O)O E72300 [2,0,0,0,0,0|1,0,1]=4 32 B6R0.4 CCCC=C(C)C T72209 [2,0,0,0,0,0|2,0,0]=4 33 B6R0.4 CCCCC(=O)Br D92781 [2,0,0,0,0,0|1,0,1]=4 34 B6R0.3 C=C(C)[C@@H](C)CC T70795 [2,0,0,0,0,0|1,0,0]=3 35 B6R0.3 CCC(=O)C(C)C 29430 [2,0,0,0,0,0|1,0,1]=4 36 B6R0.3 CCC(C)C(C)O D91394 [2,0,0,0,0,0|1,0,1]=4 37 B6R0.3 CC[C@H](C)C(C)=O 29434 [2,0,0,0,0,0|0,0,1]=3 38 B6R0.3 CC[C@H](Cl)C(=O)O T70777 [2,0,0,0,0,0|1,0,0]=3 39 B6R0.3 CC[C@H](Cl)C(=O)O T71033 [2,0,0,0,0,0|1,0,0]=3 40 B6R0.3 CC[C@H](N)C(=O)O 25311 [2,0,0,0,0,0|1,0,0]=3 41 B6R0.3 CC[C@H](N)C(N)=O 51886 [2,0,0,0,0,0|2,0,0]=4 42 B6R0.3 CC[C@H](N)C(N)=O I10148 [2,0,0,0,0,0|2,0,0]=4 43 B6R0.3 CC[C@H](O)C(=O)[O-] D90908 [2,0,0,0,0,0|1,0,1]=4 44 B6R0.3 CC[C@H](S)C(C)=O D91570 [2,0,0,0,0,0|1,0,1]=4 45 B6R0.3 CN[C@@H](C)C(=O)O AT16587 [2,0,0,0,0,0|1,0,0]=3 46 B6R0.3 CN[C@@H](C)C(=O)O FD21048 [2,0,0,0,0,0|1,0,0]=3 47 B6R0.3 CS[C@@H](C)C(C)=O D91444 [2,0,0,0,0,0|1,0,1]=4 48 B6R0.3 C\C=C(/C)C(C)C T70959 [2,0,0,0,0,0|2,0,0]=4 49 B6R0.3 NC[C@H](N)C(=O)O 36687 [2,0,0,0,0,0|2,0,0]=4 50 B8R0.16 CCN(CC)CC(=O)O A50526 [1,1,0,0,0,0|1,0,1]=4 51 B8R0.23 CC(C)[C@@H](N)CC(=O)O F53429 [1,1,0,0,0,0|1,0,1]=4 52 B8R0.23 C[C@@H](CC(=O)O)N(C)C AT26641 [1,1,0,0,0,0|1,0,1]=4 53 B8R0.3 CCC[C@H](N)C(=O)OC C12608 [1,1,0,0,0,0|1,0,1]=4 54 B8R0.3 CCOC(=O)\C(N)=N\O 72421 [1,1,0,0,0,0|2,0,0]=4 55 B8R0.8 C=C(C)C(=O)OCCC F18287 [1,1,0,0,0,0|2,0,0]=4 56 B8R0.8 CCCCC(=O)C(C)=O D90861 [1,1,0,0,0,0|1,0,0]=3 57 B8R0.8 NCCC[C@H](N)C(=O)O A11694 [1,1,0,0,0,0|1,0,1]=4 58 B8R0.12 CCCC(C)(C)C(=O)O D90044 [1,1,0,0,0,0|1,0,1]=4 59 B10R0.26 C=C(C)C(=O)O[C@@H](C)OCC E72712 [0,1,0,0,0,1|2,0,0]=4 60 B8R1.4 C[C@H]1CCCC(=O)C1 94623 [1,0,0,1,0,0|1,0,1]=4 61 B8R1.54 N[C@H](C(=O)O)C1CC1 A50290 [1,0,0,1,0,0|1,0,1]=4 62 B8R1.38 CNC(=O)C1CCC1 D76479 [1,0,0,1,0,0|2,0,0]=4 63 B8R1.39 COC(=O)C1(C)CC1 F30145 [1,0,0,1,0,0|2,0,0]=4 64 B8R1.77 CC1(C)O[C@@H]1C(=O)O AC5964 [1,0,0,1,0,0|0,0,2]=4 65 B10R1.113 CN1CCC=C(C(=O)O)C1 C15864 [0,0,0,1,0,1|2,0,0]=4 66 B10R1.61 CC1CCCCC1C(=O)O 71078 [0,1,0,1,0,0|1,0,1]=4 67 B8R0.9 C\C=C(C)\C=C\C(=O)O 71024 [1,0,0,0,0,1|0,0,2]=4 68 B10R0.44 CC[C@H](C)OC(=O)CC(C)=O D88332 [0,0,0,0,0,2|1,0,0]=3