0 B5R0.1 CC(C)=CCO T4747 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.1 CCCC(=O)O T3943 [0,0,0,0,0,0|0,0,2]=2 2 B5R0.1 NCCC(=O)O T0627 [0,0,0,0,0,0|1,0,2]=3 3 B4R0.1 CCC(=O)O T4908 [1,0,0,0,0,0|0,0,1]=2 4 B4R0.1 CNC(=N)N T4904 [1,0,0,0,0,0|3,0,0]=4 5 B4R0.1 NCC(=O)O T2O2728 [1,0,0,0,0,0|1,0,1]=3 6 B4R0.1 O=CC(=O)O T4843 [1,0,0,0,0,0|1,0,0]=2 7 B4R0.2 CCCCO T7023 [1,0,0,0,0,0|0,0,3]=4 8 B6R0.2 CC(C)=CC(=O)O BBP04714 [0,1,0,0,0,0|0,0,0]=1 9 B6R0.2 CC(C)CC(N)=O T0361 [0,1,0,0,0,0|1,0,2]=4 10 B6R0.2 CC(O)CC(=O)O T4947 [0,1,0,0,0,0|0,0,2]=3 11 B6R0.3 CC(CN)C(=O)O T4887 [0,1,0,0,0,0|1,0,2]=4 12 B6R0.3 CCC(=O)C(=O)O T5060 [0,1,0,0,0,0|0,0,1]=2 13 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,1,0,0,0,0|0,0,3]=4 14 B6R0.3 C\C=C(\C)C(=O)O T3328 [0,1,0,0,0,0|0,0,0]=1 15 B6R0.3 NCC(N)C(=O)O T4755 [0,1,0,0,0,0|1,0,2]=4 16 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,1,0,0,0,0|1,0,2]=4 17 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,1,0,0,0,0|1,0,2]=4 18 B6R0.4 CCCCC(=O)O T4792 [0,1,0,0,0,0|0,0,2]=3 19 B6R0.4 NCCCC(=O)O T0508 [0,1,0,0,0,0|0,0,2]=3 20 B6R1.2 O=C1CCCC1 T4800 [0,0,0,1,0,0|1,0,2]=4 21 B3R0.2 CC(N)=O BBP01223 [2,0,0,0,0,0|1,0,0]=3 22 B3R0.2 NC(N)=O T0738 [2,0,0,0,0,0|2,0,0]=4 23 B3R0.2 O=C([O-])[O-] T3249 [2,0,0,0,0,0|1,0,1]=4 24 B5R0.5 CC(=O)C(=O)O T4804 [1,1,0,0,0,0|0,0,0]=2 25 B5R0.5 CC(=O)C(C)=O T4774 [1,1,0,0,0,0|1,0,0]=3 26 B5R0.5 CC(C)C(=O)O T4769 [1,1,0,0,0,0|0,0,1]=3 27 B5R0.5 C[C@@H](N)C(=O)O T4811 [1,1,0,0,0,0|0,0,1]=3 28 B5R0.5 C[C@H](N)C(=O)O TJO2729 [1,1,0,0,0,0|0,0,1]=3 29 B5R0.5 C[C@H](O)C(=O)O T4845 [1,1,0,0,0,0|0,0,1]=3 30 B5R0.5 O=C(O)C(=O)O T2O2680 [1,1,0,0,0,0|1,0,0]=3 31 B5R0.5 O=C(O)C(=O)O T5064 [1,1,0,0,0,0|1,0,0]=3 32 B7R0.2 COC(=O)CC(C)=O T4851 [0,2,0,0,0,0|0,0,1]=3 33 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,2,0,0,0,0|0,0,2]=4 34 B7R0.5 NC(CCS)C(=O)O T4863 [0,2,0,0,0,0|0,0,2]=4 35 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,2,0,0,0,0|0,0,2]=4 36 B7R0.9 CC(C)(O)CC(=O)O T0613 [0,2,0,0,0,0|0,0,2]=4 37 B7R0.9 C[N+](C)(C)CC(=O)O T0019 [0,2,0,0,0,0|1,0,1]=4 38 B7R0.16 CC(C(=O)O)C(=O)O T4817 [0,2,0,0,0,0|1,0,1]=4 39 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,2,0,0,0,0|0,0,2]=4 40 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,2,0,0,0,0|0,0,2]=4 41 B7R0.4 CCCCCC(=O)O T3944 [0,2,0,0,0,0|0,0,2]=4 42 B7R0.4 C\C=C\C=C\C(=O)[O-] T4807 [0,2,0,0,0,0|0,0,1]=3 43 B7R0.4 NCCCCC(=O)O T5089 [0,2,0,0,0,0|0,0,2]=4 44 B7R0.6 CC(=O)NCC(=O)O T4822 [0,2,0,0,0,0|0,0,1]=3 45 B7R0.6 O=C(O)CCC(=O)O BBP02045 [0,2,0,0,0,0|1,0,1]=4 46 B7R0.6 O=C(O)CCC(=O)O T2719 [0,2,0,0,0,0|1,0,1]=4 47 B7R0.6 O=C(O)\C=C/C(=O)O T4913 [0,2,0,0,0,0|0,0,1]=3 48 B7R0.6 O=C(O)\C=C\C(=O)O BBP00430 [0,2,0,0,0,0|0,0,1]=3 49 B7R0.6 O=C(O)\C=C\C(=O)O T3763 [0,2,0,0,0,0|0,0,1]=3 50 B7R1.1 COC1=COC=C1 BBP00343 [0,1,0,1,0,0|2,0,0]=4 51 B7R1.3 O=C1C=CCCN1 BBP02874 [0,1,0,1,0,0|1,0,0]=3 52 B7R1.3 OC1=CC=CC=C1 TCS0927 [0,1,0,1,0,0|1,0,1]=4 53 B7R1.19 NC1(C(=O)O)CC1 T4752 [0,1,0,1,0,0|0,0,2]=4