0 B5R0.1 CC(C)=CCO T4747 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.1 CC(C)\C=N\O T4930 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.1 CCCC(=O)[O-] T1393 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.1 CNCC(=O)O T6975 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.1 C[C@@H](O)CCO T19538 [0,0,0,0,0,0|0,0,0]=0 5 B5R0.1 NCCC(=O)O T0627 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.1 NCCS(=O)O T5225 [0,0,0,0,0,0|3,0,0]=3 7 B5R0.1 NOCC(=O)O T5880 [0,0,0,0,0,0|3,0,1]=4 8 B4R0.1 CC(=O)NO T1592 [1,0,0,0,0,0|1,0,2]=4 9 B4R0.1 CC(O)CO T5619 [1,0,0,0,0,0|0,0,0]=1 10 B4R0.1 C\N=[N+](\C)[O-] T13565 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 NCC(=O)O T2O2728 [1,0,0,0,0,0|2,0,1]=4 12 B4R0.1 O=C(O)CO T5985 [1,0,0,0,0,0|1,0,1]=3 13 B6R0.1 COC(=O)CCN T8097 [0,1,0,0,0,0|1,0,2]=4 14 B6R0.2 CC(C)CC(=O)O T5609 [0,1,0,0,0,0|1,0,1]=3 15 B6R0.2 CC(C)CC(N)=O T0361 [0,1,0,0,0,0|1,0,2]=4 16 B6R0.2 CC(O)CC(=O)O T4947 [0,1,0,0,0,0|0,0,1]=2 17 B6R0.2 CN(C)CC(=O)O T4120 [0,1,0,0,0,0|2,0,1]=4 18 B6R0.2 C[C@@H](O)CC(=O)O T5248 [0,1,0,0,0,0|0,0,1]=2 19 B6R0.2 C[C@H](O)CC(=O)O T13979 [0,1,0,0,0,0|0,0,1]=2 20 B6R0.2 O=C(O)CC(=O)O T5291 [0,1,0,0,0,0|1,0,2]=4 21 B6R0.3 CC(CN)C(=O)O T4887 [0,1,0,0,0,0|2,0,1]=4 22 B6R0.3 CC(CO)C(=O)O T19619 [0,1,0,0,0,0|1,0,1]=3 23 B6R0.3 CC[C@@H](N)C(=O)O T19302 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.3 CC[C@H](N)C(=O)O T5306 [0,1,0,0,0,0|2,0,1]=4 25 B6R0.3 C[C@@H](CN)C(=O)O T7357 [0,1,0,0,0,0|2,0,1]=4 26 B6R0.3 NC(CO)C(=O)O T8363 [0,1,0,0,0,0|1,0,1]=3 27 B6R0.3 NC(CS)C(=O)O T8141 [0,1,0,0,0,0|1,1,1]=4 28 B6R0.3 NCC(N)C(=O)O T4755 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.3 NC[C@H](N)C(=O)O T5978 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.3 NC[C@H](N)C(=O)O T7335 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,1,0,0,0,0|1,0,1]=3 33 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,1,0,0,0,0|1,1,1]=4 34 B6R0.3 N[C@H](CO)C(=O)O T8394 [0,1,0,0,0,0|1,0,1]=3 35 B6R0.4 C#CCCC(=O)O T0580 [0,1,0,0,0,0|2,0,1]=4 36 B6R0.4 CSCCC(=O)O T5285 [0,1,0,0,0,0|1,1,1]=4 37 B6R0.4 NCCCC(=O)O T0508 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.4 O=C(O)\C=C\CO T23473 [0,1,0,0,0,0|1,0,2]=4 39 B6R0.5 C[N+](C)(C)CCO T1039 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.5 C[N+](C)(C)CCO T14341 [0,1,0,0,0,0|2,0,0]=3 41 B6R0.5 NCCP(=O)(O)O T4703 [0,1,0,0,0,0|3,0,0]=4 42 B6R0.5 NCCS(=O)(=O)O T0022 [0,1,0,0,0,0|3,0,0]=4 43 B6R0.5 O=S(=O)([O-])CCO T5303 [0,1,0,0,0,0|2,0,1]=4 44 B3R0.1 NCCO T22327 [2,0,0,0,0,0|1,0,0]=3 45 B3R0.1 NCCS T1080 [2,0,0,0,0,0|1,1,0]=4 46 B3R0.1 NCCS T6460 [2,0,0,0,0,0|1,1,0]=4 47 B3R0.2 CN(C)C T4827 [2,0,0,0,0,0|2,0,0]=4 48 B3R0.2 CS(C)=O T0341 [2,0,0,0,0,0|1,0,1]=4 49 B3R0.2 O[AlH3](O)O T13545 [2,0,0,0,0,0|2,0,0]=4 50 B5R0.3 CCC(C)C=O T5090 [1,1,0,0,0,0|0,0,1]=3 51 B5R0.3 O=CC(O)CO T4918 [1,1,0,0,0,0|0,0,1]=3 52 B5R0.3 OCC(O)CO T4776 [1,1,0,0,0,0|0,0,0]=2 53 B5R0.3 OCC(S)CS T0781 [1,1,0,0,0,0|0,1,0]=3 54 B5R0.4 OCC(Br)(Br)Br T0807 [1,1,0,0,0,0|2,0,0]=4 55 B5R0.5 C[C@@H](N)C(=O)O T4811 [1,1,0,0,0,0|1,0,1]=4 56 B5R0.5 C[C@@H](O)C(=O)O T10943 [1,1,0,0,0,0|0,0,1]=3 57 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [1,1,0,0,0,0|0,0,2]=4 58 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [1,1,0,0,0,0|0,0,0]=2 59 B5R0.5 C[C@H](N)C(=O)O TJO2729 [1,1,0,0,0,0|1,0,1]=4 60 B5R0.5 C[C@H](N)C(=O)O TN1003 [1,1,0,0,0,0|1,0,1]=4 61 B5R0.5 C[C@H](O)C(=O)O T4845 [1,1,0,0,0,0|0,0,1]=3 62 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [1,1,0,0,0,0|0,0,2]=4 63 B5R0.2 NCCCCN T22213 [1,1,0,0,0,0|1,0,0]=3 64 B7R0.2 CC(C)C[C@H](N)CO T5652 [0,2,0,0,0,0|1,0,0]=3 65 B7R0.2 NCC(O)CC(=O)O T0028 [0,2,0,0,0,0|0,0,1]=3 66 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,2,0,0,0,0|0,0,1]=3 67 B7R0.5 CCCC(C)C(=O)O T5685 [0,2,0,0,0,0|1,0,0]=3 68 B7R0.5 CCCC(N)C(=O)O T11054 [0,2,0,0,0,0|2,0,0]=4 69 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,2,0,0,0,0|2,0,0]=4 70 B7R0.5 NC(CCS)C(=O)O T4863 [0,2,0,0,0,0|1,1,0]=4 71 B7R0.5 NCC[C@H](N)C(=O)O T7595 [0,2,0,0,0,0|2,0,0]=4 72 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,2,0,0,0,0|1,0,0]=3 73 B7R0.10 OC[C@@H](O)[C@H](O)CO T5218 [0,2,0,0,0,0|0,0,0]=2 74 B7R0.10 OC[C@H](O)[C@H](O)CO T0583 [0,2,0,0,0,0|0,0,0]=2 75 B7R0.10 O[C@@H](CS)[C@@H](O)CS T5370 [0,2,0,0,0,0|0,1,0]=3 76 B7R0.10 O[C@H](CS)[C@@H](O)CS T19299 [0,2,0,0,0,0|0,1,0]=3 77 B7R0.9 CC(C)(O)CC(=O)O T0613 [0,2,0,0,0,0|0,0,1]=3 78 B7R0.9 CC(O)CC(C)(C)O T0763 [0,2,0,0,0,0|0,0,0]=2 79 B7R0.16 CC(C)C(O)C(=O)O T5273 [0,2,0,0,0,0|1,0,1]=4 80 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,2,0,0,0,0|1,0,1]=4 81 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,2,0,0,0,0|0,0,1]=3 82 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T21248 [0,2,0,0,0,0|0,0,1]=3 83 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T5076 [0,2,0,0,0,0|0,0,1]=3 84 B7R0.4 CCCCCC(C)N T0359 [0,2,0,0,0,0|2,0,0]=4 85 B7R0.6 CC(=O)CCC(=O)O T5551 [0,2,0,0,0,0|0,0,2]=4 86 B7R0.6 O=C(O)CCC(=O)O T2719 [0,2,0,0,0,0|1,0,1]=4 87 B7R0.8 C[P@@](=O)(O)CCCN T23368 [0,2,0,0,0,0|2,0,0]=4 88 B5R1.3 ClCC1CO1 T6344 [1,0,0,1,0,0|1,0,0]=3 89 B5R1.3 ClCC1CO1 T6666 [1,0,0,1,0,0|1,0,0]=3