0 B5R0.3 CCC(C)C=O T5090 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.3 O=CC(O)CO T4918 [0,0,0,0,0,0|0,2,1]=3 2 B5R0.3 OCC(O)CO T4776 [0,0,0,0,0,0|0,2,0]=2 3 B5R0.3 OCC(S)CS T0781 [0,0,0,0,0,0|0,0,0]=0 4 B4R0.1 CC(=O)NO T1592 [1,0,0,0,0,0|1,1,1]=4 5 B4R0.1 CC(O)CO T5619 [1,0,0,0,0,0|0,1,0]=2 6 B4R0.1 NCC(=O)O T2O2728 [1,0,0,0,0,0|1,1,1]=4 7 B4R0.1 O=C(O)CO T5985 [1,0,0,0,0,0|0,2,1]=4 8 B4R0.1 O=C([O-])CS T8530 [1,0,0,0,0,0|0,1,2]=4 9 B6R0.3 CC(CN)C(=O)O T4887 [0,1,0,0,0,0|2,0,1]=4 10 B6R0.3 CC(CO)C(=O)O T19619 [0,1,0,0,0,0|1,1,1]=4 11 B6R0.3 CC[C@@H](N)C(=O)O T19302 [0,1,0,0,0,0|2,0,1]=4 12 B6R0.3 CC[C@H](N)C(=O)O T5306 [0,1,0,0,0,0|2,0,1]=4 13 B6R0.3 C[C@@H](CN)C(=O)O T7357 [0,1,0,0,0,0|2,0,1]=4 14 B6R0.3 NC(CO)C(=O)O T8363 [0,1,0,0,0,0|1,1,1]=4 15 B6R0.3 NC(CS)C(=O)O T8141 [0,1,0,0,0,0|1,0,1]=3 16 B6R0.3 NCC(N)C(=O)O T4755 [0,1,0,0,0,0|2,0,1]=4 17 B6R0.3 NC[C@H](N)C(=O)O T5978 [0,1,0,0,0,0|2,0,1]=4 18 B6R0.3 NC[C@H](N)C(=O)O T7335 [0,1,0,0,0,0|2,0,1]=4 19 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [0,1,0,0,0,0|2,0,1]=4 20 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,1,0,0,0,0|1,1,1]=4 21 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,1,0,0,0,0|1,0,1]=3 22 B6R0.3 N[C@H](CO)C(=O)O T8394 [0,1,0,0,0,0|1,1,1]=4 23 B3R0.1 NCCO T22327 [2,0,0,0,0,0|1,0,0]=3 24 B3R0.1 NCCS T1080 [2,0,0,0,0,0|1,0,0]=3 25 B3R0.1 NCCS T6460 [2,0,0,0,0,0|1,0,0]=3 26 B3R0.2 CN(C)C T4827 [2,0,0,0,0,0|2,0,0]=4 27 B3R0.2 CS(C)=O T0341 [2,0,0,0,0,0|1,1,0]=4 28 B5R0.1 CC(C)=CCO T4747 [1,1,0,0,0,0|1,0,1]=4 29 B5R0.1 CC(C)\C=N\O T4930 [1,1,0,0,0,0|1,0,1]=4 30 B5R0.1 C[C@@H](O)CCO T19538 [1,1,0,0,0,0|0,1,0]=3 31 B5R0.4 OCC(Br)(Br)Br T0807 [1,1,0,0,0,0|2,0,0]=4 32 B5R0.5 C[C@@H](N)C(=O)O T4811 [1,1,0,0,0,0|1,0,1]=4 33 B5R0.5 C[C@@H](O)C(=O)O T10943 [1,1,0,0,0,0|0,1,1]=4 34 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [1,1,0,0,0,0|0,1,0]=3 35 B5R0.5 C[C@H](N)C(=O)O TJO2729 [1,1,0,0,0,0|1,0,1]=4 36 B5R0.5 C[C@H](N)C(=O)O TN1003 [1,1,0,0,0,0|1,0,1]=4 37 B5R0.5 C[C@H](O)C(=O)O T4845 [1,1,0,0,0,0|0,1,1]=4 38 B5R0.2 NCCCCN T22213 [1,1,0,0,0,0|2,0,0]=4 39 B7R0.2 CC(C)C[C@H](N)CO T5652 [0,2,0,0,0,0|2,0,0]=4 40 B7R0.2 NCC(O)CC(=O)O T0028 [0,2,0,0,0,0|1,1,0]=4 41 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,2,0,0,0,0|1,1,0]=4 42 B7R0.5 CSC[C@H](N)C(=O)O T8072 [0,2,0,0,0,0|1,0,1]=4 43 B7R0.5 NC(CCS)C(=O)O T4863 [0,2,0,0,0,0|1,0,1]=4 44 B7R0.10 COC(=O)[C@@H](N)CS T1547 [0,2,0,0,0,0|1,0,1]=4 45 B7R0.10 OC[C@@H](O)[C@H](O)CO T5218 [0,2,0,0,0,0|0,2,0]=4 46 B7R0.10 OC[C@H](O)[C@H](O)CO T0583 [0,2,0,0,0,0|0,2,0]=4 47 B7R0.10 O[C@@H](CS)[C@@H](O)CS T5370 [0,2,0,0,0,0|0,1,0]=3 48 B7R0.10 O[C@H](CS)[C@@H](O)CS T19299 [0,2,0,0,0,0|0,1,0]=3 49 B7R0.18 NC(CO)(CO)CO T0961 [0,2,0,0,0,0|0,2,0]=4 50 B5R1.3 ClCC1CO1 T6344 [1,0,0,1,0,0|1,1,0]=4 51 B5R1.3 ClCC1CO1 T6666 [1,0,0,1,0,0|1,1,0]=4