0 B5R0.3 CCC(C)C=O T5090 [0,0,0,0,0,0|0,0,0]=0 1 B5R0.3 O=CC(O)CO T4918 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.3 OCC(O)CO T4776 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.3 OCC(S)CS T0781 [0,0,0,0,0,0|2,0,2]=4 4 B4R0.1 CC(=O)C=O T19536 [1,0,0,0,0,0|1,0,1]=3 5 B4R0.1 CC(=O)NO T1592 [1,0,0,0,0,0|2,0,1]=4 6 B4R0.1 CC(O)CO T5619 [1,0,0,0,0,0|1,0,1]=3 7 B4R0.1 COC(N)=O T2151 [1,0,0,0,0,0|2,0,1]=4 8 B4R0.1 C\N=[N+](\C)[O-] T13565 [1,0,0,0,0,0|2,0,1]=4 9 B4R0.1 NCC(=O)O T2O2728 [1,0,0,0,0,0|2,0,1]=4 10 B4R0.1 NCC(=O)[O-] T4505 [1,0,0,0,0,0|2,0,1]=4 11 B4R0.1 NCC(=O)[O-] T4512 [1,0,0,0,0,0|2,0,1]=4 12 B4R0.1 NCC(N)=O T3127 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.1 O=C(O)CO T5985 [1,0,0,0,0,0|2,0,1]=4 14 B4R0.1 O=C([O-])CS T8530 [1,0,0,0,0,0|2,0,1]=4 15 B4R0.1 O=C([O-])C[O-] T2410 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 O=CC(=O)O T16356 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 O=CC(=O)O T4843 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.3 CC(=O)\C(C)=N\O T2176 [0,1,0,0,0,0|2,0,1]=4 19 B6R0.3 CC(CN)C(=O)O T4887 [0,1,0,0,0,0|1,0,0]=2 20 B6R0.3 CC(CO)C(=O)O T19619 [0,1,0,0,0,0|1,0,0]=2 21 B6R0.3 CCC(=O)C(=O)O T5060 [0,1,0,0,0,0|1,0,1]=3 22 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,1,0,0,0,0|1,0,0]=2 23 B6R0.3 CC[C@@H](N)C(=O)O T19302 [0,1,0,0,0,0|1,0,0]=2 24 B6R0.3 CC[C@H](N)C(=O)O T5306 [0,1,0,0,0,0|1,0,0]=2 25 B6R0.3 CN(N=O)C(N)=O T4169 [0,1,0,0,0,0|3,0,0]=4 26 B6R0.3 C[C@@H](CN)C(=O)O T7357 [0,1,0,0,0,0|1,0,0]=2 27 B6R0.3 C\C=C(/C)C(=O)O T5542 [0,1,0,0,0,0|0,0,2]=3 28 B6R0.3 C\C=C(\C)C(=O)O T3328 [0,1,0,0,0,0|0,0,2]=3 29 B6R0.3 NC(CO)C(=O)O T8363 [0,1,0,0,0,0|2,0,0]=3 30 B6R0.3 NC(CS)C(=O)O T8141 [0,1,0,0,0,0|2,0,0]=3 31 B6R0.3 NCC(N)C(=O)O T4755 [0,1,0,0,0,0|2,0,0]=3 32 B6R0.3 NC[C@H](N)C(=O)O T5978 [0,1,0,0,0,0|2,0,0]=3 33 B6R0.3 NC[C@H](N)C(=O)O T7335 [0,1,0,0,0,0|2,0,0]=3 34 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [0,1,0,0,0,0|2,0,0]=3 35 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,1,0,0,0,0|2,0,0]=3 36 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,1,0,0,0,0|2,0,0]=3 37 B6R0.3 N[C@H](CO)C(=O)O T8394 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.3 O=C(O)C(=O)CBr T5882 [0,1,0,0,0,0|2,0,1]=4 39 B3R0.1 NCCO T22327 [2,0,0,0,0,0|1,0,1]=4 40 B3R0.1 NCCS T1080 [2,0,0,0,0,0|1,1,0]=4 41 B3R0.1 NCCS T6460 [2,0,0,0,0,0|1,1,0]=4 42 B3R0.2 CC(=O)[O-] T8129 [2,0,0,0,0,0|1,0,1]=4 43 B3R0.2 CC(=O)[S-] T22402 [2,0,0,0,0,0|1,0,1]=4 44 B3R0.2 CC(N)=O T7445 [2,0,0,0,0,0|1,0,1]=4 45 B3R0.2 CN(C)C T4827 [2,0,0,0,0,0|1,0,1]=4 46 B3R0.2 CS(C)=O T0341 [2,0,0,0,0,0|1,0,0]=3 47 B5R0.1 CC(C)=CCO T4747 [1,1,0,0,0,0|0,0,2]=4 48 B5R0.1 CC(C)\C=N\O T4930 [1,1,0,0,0,0|0,0,1]=3 49 B5R0.1 CCCC(=O)[O-] T1393 [1,1,0,0,0,0|1,0,1]=4 50 B5R0.1 CCOC(N)=O T0051 [1,1,0,0,0,0|1,0,1]=4 51 B5R0.1 CNCC(=O)O T6975 [1,1,0,0,0,0|1,0,1]=4 52 B5R0.1 C[C@@H](O)CCO T19538 [1,1,0,0,0,0|0,0,1]=3 53 B5R0.1 NCCC(=O)O T0627 [1,1,0,0,0,0|1,0,1]=4 54 B5R0.1 NCCS(=O)O T5225 [1,1,0,0,0,0|2,0,0]=4 55 B5R0.5 CC(=O)C(=O)O T4804 [1,1,0,0,0,0|1,0,1]=4 56 B5R0.5 CC(=O)C(=O)[O-] T7717 [1,1,0,0,0,0|1,0,1]=4 57 B5R0.5 C[C@@H](N)C(=O)O T4811 [1,1,0,0,0,0|1,0,0]=3 58 B5R0.5 C[C@@H](O)C(=O)O T10943 [1,1,0,0,0,0|1,0,0]=3 59 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [1,1,0,0,0,0|1,0,0]=3 60 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [1,1,0,0,0,0|0,0,1]=3 61 B5R0.5 C[C@H](N)C(=O)O TJO2729 [1,1,0,0,0,0|1,0,0]=3 62 B5R0.5 C[C@H](N)C(=O)O TN1003 [1,1,0,0,0,0|1,0,0]=3 63 B5R0.5 C[C@H](O)C(=O)O T4845 [1,1,0,0,0,0|1,0,0]=3 64 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [1,1,0,0,0,0|1,0,0]=3 65 B5R0.5 O=C([O-])C(Cl)Cl T3604 [1,1,0,0,0,0|2,0,0]=4 66 B5R0.2 NCCCCN T22213 [1,1,0,0,0,0|1,0,1]=4 67 B7R0.2 NCC(O)CC(=O)O T0028 [0,2,0,0,0,0|2,0,0]=4 68 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,2,0,0,0,0|2,0,0]=4 69 B7R0.5 CCCC(=O)C(=O)O T13484 [0,2,0,0,0,0|1,0,1]=4 70 B7R0.5 CCCC(C)C(=O)O T5685 [0,2,0,0,0,0|0,0,0]=2 71 B7R0.5 CCCC(N)C(=O)O T11054 [0,2,0,0,0,0|1,0,0]=3 72 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,2,0,0,0,0|1,0,0]=3 73 B7R0.5 CNC[C@H](N)C(=O)O T22911 [0,2,0,0,0,0|1,0,0]=3 74 B7R0.5 CSC[C@H](N)C(=O)O T8072 [0,2,0,0,0,0|1,0,0]=3 75 B7R0.5 NC(CCS)C(=O)O T4863 [0,2,0,0,0,0|1,0,0]=3 76 B7R0.5 NCC[C@H](N)C(=O)O T7595 [0,2,0,0,0,0|1,0,0]=3 77 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,2,0,0,0,0|1,0,0]=3 78 B7R0.10 COC(=O)[C@@H](N)CS T1547 [0,2,0,0,0,0|2,0,0]=4 79 B7R0.13 CCC(C)(O)C(=O)O T5550 [0,2,0,0,0,0|0,0,0]=2 80 B7R0.15 CCN(CC)C(=S)[S-] T5965 [0,2,0,0,0,0|1,1,0]=4 81 B7R0.16 CC(C(=O)O)C(=O)O T4817 [0,2,0,0,0,0|1,0,1]=4 82 B7R0.16 CC(C)C(=O)C(=O)O T5232 [0,2,0,0,0,0|1,0,1]=4 83 B7R0.16 CC(C)C(O)C(=O)O T5273 [0,2,0,0,0,0|1,0,0]=3 84 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,2,0,0,0,0|1,0,0]=3 85 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,2,0,0,0,0|1,0,0]=3 86 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T21248 [0,2,0,0,0,0|1,0,0]=3 87 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T5076 [0,2,0,0,0,0|1,0,0]=3 88 B5R1.3 ClCC1CO1 T6344 [1,0,0,1,0,0|1,0,1]=4 89 B5R1.3 ClCC1CO1 T6666 [1,0,0,1,0,0|1,0,1]=4 90 B5R1.3 N#CC1CC1 T0536 [1,0,0,1,0,0|1,0,1]=4 91 B7R1.4 C=C1CCOC1=O T5320 [0,1,0,1,0,0|0,0,2]=4 92 B7R1.4 NC1CCSC1=O T5968 [0,1,0,1,0,0|1,0,0]=3 93 B7R1.4 N[C@@H]1CONC1=O T1589 [0,1,0,1,0,0|2,0,0]=4 94 B7R1.4 N[C@H]1CCSC1=O T19393 [0,1,0,1,0,0|1,0,0]=3 95 B7R1.4 N[C@H]1CONC1=O T0710 [0,1,0,1,0,0|2,0,0]=4 96 B7R1.18 O=C(O)C1CCN1 T8100 [0,1,0,1,0,0|1,0,0]=3 97 B7R1.19 NC1(C(=O)O)CC1 T4752 [0,1,0,1,0,0|1,0,0]=3