0 B4R0.1 CC(=O)C=O T19536 [0,0,0,0,0,0|1,0,3]=4 1 B4R0.1 CC(=O)NO T1592 [0,0,0,0,0,0|2,0,2]=4 2 B4R0.1 CC(O)CO T5619 [0,0,0,0,0,0|1,0,0]=1 3 B4R0.1 CNC(=N)N T21215 [0,0,0,0,0,0|3,0,1]=4 4 B4R0.1 CNC(=N)N T4904 [0,0,0,0,0,0|3,0,1]=4 5 B4R0.1 COC(N)=O T2151 [0,0,0,0,0,0|2,0,2]=4 6 B4R0.1 CSC(=N)N T22419 [0,0,0,0,0,0|3,0,1]=4 7 B4R0.1 C\N=[N+](\C)[O-] T13565 [0,0,0,0,0,0|2,0,1]=3 8 B4R0.1 NCC(=O)O T2O2728 [0,0,0,0,0,0|2,0,1]=3 9 B4R0.1 NCC(=O)[O-] T4505 [0,0,0,0,0,0|2,0,2]=4 10 B4R0.1 NCC(=O)[O-] T4512 [0,0,0,0,0,0|2,0,2]=4 11 B4R0.1 NCC(N)=O T3127 [0,0,0,0,0,0|2,0,2]=4 12 B4R0.1 O=C(O)CO T5985 [0,0,0,0,0,0|2,0,1]=3 13 B4R0.1 O=C([O-])CS T8530 [0,0,0,0,0,0|2,0,2]=4 14 B4R0.1 O=C([O-])C[O-] T2410 [0,0,0,0,0,0|2,0,2]=4 15 B4R0.1 O=CC(=O)O T16356 [0,0,0,0,0,0|2,0,2]=4 16 B4R0.1 O=CC(=O)O T4843 [0,0,0,0,0,0|2,0,2]=4 17 B3R0.1 NCCO T22327 [1,0,0,0,0,0|1,0,0]=2 18 B3R0.1 NCCS T1080 [1,0,0,0,0,0|1,1,0]=3 19 B3R0.1 NCCS T6460 [1,0,0,0,0,0|1,1,0]=3 20 B3R0.2 CC(=O)[O-] T8129 [1,0,0,0,0,0|1,0,2]=4 21 B3R0.2 CC(=O)[S-] T22402 [1,0,0,0,0,0|1,0,2]=4 22 B3R0.2 CC(N)=O T7445 [1,0,0,0,0,0|1,0,2]=4 23 B3R0.2 CN(C)C T4827 [1,0,0,0,0,0|2,0,0]=3 24 B3R0.2 CS(C)=O T0341 [1,0,0,0,0,0|1,0,1]=3 25 B3R0.2 O[AlH3](O)O T13545 [1,0,0,0,0,0|3,0,0]=4 26 B5R0.1 CC(C)=CCO T4747 [0,1,0,0,0,0|1,0,2]=4 27 B5R0.1 CC(C)\C=N\O T4930 [0,1,0,0,0,0|2,0,1]=4 28 B5R0.1 CCCC(=O)[O-] T1393 [0,1,0,0,0,0|1,0,2]=4 29 B5R0.1 CCOC(N)=O T0051 [0,1,0,0,0,0|1,0,2]=4 30 B5R0.1 CCSC(=N)N T22761 [0,1,0,0,0,0|2,0,1]=4 31 B5R0.1 CNCC(=O)O T6975 [0,1,0,0,0,0|1,0,1]=3 32 B5R0.1 C[C@@H](O)CCO T19538 [0,1,0,0,0,0|0,0,0]=1 33 B5R0.1 C\C=C\C(=O)O T5301 [0,1,0,0,0,0|1,0,2]=4 34 B5R0.1 NCCC(=O)O T0627 [0,1,0,0,0,0|1,0,1]=3 35 B5R0.1 NCCS(=O)O T5225 [0,1,0,0,0,0|2,0,0]=3 36 B5R0.1 NOCC(=O)O T5880 [0,1,0,0,0,0|2,0,1]=4 37 B5R0.3 CCC(C)C=O T5090 [0,1,0,0,0,0|0,0,1]=2 38 B5R0.3 O=CC(O)CO T4918 [0,1,0,0,0,0|1,0,1]=3 39 B5R0.3 OCC(O)CO T4776 [0,1,0,0,0,0|1,0,0]=2 40 B5R0.3 OCC(S)CS T0781 [0,1,0,0,0,0|1,1,0]=3 41 B5R0.4 OCC(Br)(Br)Br T0807 [0,1,0,0,0,0|3,0,0]=4 42 B5R0.5 CC(=O)C(=O)O T4804 [0,1,0,0,0,0|1,0,2]=4 43 B5R0.5 C[C@@H](N)C(=O)O T4811 [0,1,0,0,0,0|1,0,1]=3 44 B5R0.5 C[C@@H](O)C(=O)O T10943 [0,1,0,0,0,0|1,0,1]=3 45 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [0,1,0,0,0,0|1,0,1]=3 46 B5R0.5 C[C@@H](O)[C@@H](C)O T4751 [0,1,0,0,0,0|0,0,0]=1 47 B5R0.5 C[C@H](N)C(=O)O TJO2729 [0,1,0,0,0,0|1,0,1]=3 48 B5R0.5 C[C@H](N)C(=O)O TN1003 [0,1,0,0,0,0|1,0,1]=3 49 B5R0.5 C[C@H](O)C(=O)O T4845 [0,1,0,0,0,0|1,0,1]=3 50 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [0,1,0,0,0,0|1,0,1]=3 51 B5R1.3 ClCC1CO1 T6344 [0,0,0,1,0,0|1,0,0]=2 52 B5R1.3 ClCC1CO1 T6666 [0,0,0,1,0,0|1,0,0]=2 53 B5R1.3 N#CC1CC1 T0536 [0,0,0,1,0,0|2,0,1]=4 54 B2R0.1 CNC T5309 [2,0,0,0,0,0|1,0,0]=3 55 B2R0.1 CON T21320 [2,0,0,0,0,0|2,0,0]=4 56 B4R0.2 CSSSC T8034 [1,1,0,0,0,0|2,0,0]=4 57 B4R0.3 C[N+](C)(C)[O-] T5247 [1,1,0,0,0,0|1,0,1]=4 58 B6R0.1 COC(=O)CCN T8097 [0,2,0,0,0,0|0,0,2]=4 59 B6R0.2 CC(C)CC(=O)O T5609 [0,2,0,0,0,0|1,0,1]=4 60 B6R0.2 CC(C)CC(N)=O T0361 [0,2,0,0,0,0|1,0,1]=4 61 B6R0.2 CC(O)CC(=O)O T4947 [0,2,0,0,0,0|0,0,1]=3 62 B6R0.2 CN(C)CC(=O)O T4120 [0,2,0,0,0,0|1,0,1]=4 63 B6R0.2 C[C@@H](O)CC(=O)O T5248 [0,2,0,0,0,0|0,0,1]=3 64 B6R0.2 C[C@H](O)CC(=O)O T13979 [0,2,0,0,0,0|0,0,1]=3 65 B6R0.3 CC(=O)\C(C)=N\O T2176 [0,2,0,0,0,0|0,0,2]=4 66 B6R0.3 CC(CN)C(=O)O T4887 [0,2,0,0,0,0|1,0,0]=3 67 B6R0.3 CC(CO)C(=O)O T19619 [0,2,0,0,0,0|1,0,0]=3 68 B6R0.3 CCC(=O)C(=O)O T5060 [0,2,0,0,0,0|1,0,1]=4 69 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,2,0,0,0,0|0,0,1]=3 70 B6R0.3 CC[C@@H](N)C(=O)O T19302 [0,2,0,0,0,0|1,0,0]=3 71 B6R0.3 CC[C@H](N)C(=O)O T5306 [0,2,0,0,0,0|1,0,0]=3 72 B6R0.3 C[C@@H](CN)C(=O)O T7357 [0,2,0,0,0,0|1,0,0]=3 73 B6R0.3 C\C=C(/C)C(=O)O T5542 [0,2,0,0,0,0|0,0,2]=4 74 B6R0.3 C\C=C(\C)C(=O)O T3328 [0,2,0,0,0,0|0,0,2]=4 75 B6R0.3 NC(CO)C(=O)O T8363 [0,2,0,0,0,0|1,0,1]=4 76 B6R0.3 NC(CS)C(=O)O T8141 [0,2,0,0,0,0|1,0,1]=4 77 B6R0.3 NCC(N)C(=O)O T4755 [0,2,0,0,0,0|1,0,1]=4 78 B6R0.3 NC[C@H](N)C(=O)O T5978 [0,2,0,0,0,0|1,0,1]=4 79 B6R0.3 NC[C@H](N)C(=O)O T7335 [0,2,0,0,0,0|1,0,1]=4 80 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [0,2,0,0,0,0|1,0,1]=4 81 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,2,0,0,0,0|1,0,1]=4 82 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,2,0,0,0,0|1,0,1]=4 83 B6R0.3 N[C@H](CO)C(=O)O T8394 [0,2,0,0,0,0|1,0,1]=4 84 B6R0.4 C#CCCC(=O)O T0580 [0,2,0,0,0,0|1,0,1]=4 85 B6R0.4 CSCCC(=O)O T5285 [0,2,0,0,0,0|1,0,1]=4 86 B6R0.4 NCCCC(=O)O T0508 [0,2,0,0,0,0|1,0,1]=4 87 B6R0.5 C[N+](C)(C)CCO T1039 [0,2,0,0,0,0|2,0,0]=4 88 B6R0.5 C[N+](C)(C)CCO T14341 [0,2,0,0,0,0|2,0,0]=4 89 B6R0.5 NCCP(=O)(O)O T4703 [0,2,0,0,0,0|2,0,0]=4 90 B6R0.5 NCCS(=O)(=O)O T0022 [0,2,0,0,0,0|2,0,0]=4 91 B6R0.7 CC(C)(N)C(=O)O T4831 [0,2,0,0,0,0|1,0,1]=4 92 B6R0.7 CC(C)(O)C(=O)O T4787 [0,2,0,0,0,0|1,0,1]=4