0 B5R0.1 CC(C)=CCO T4747 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.1 CCCC(=O)[O-] T1393 [0,0,0,0,0,0|0,0,3]=3 2 B5R0.1 CCOC(N)=O T0051 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.1 CCSC(=N)N T22761 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.1 CNCC(=O)O T6975 [0,0,0,0,0,0|1,0,1]=2 5 B5R0.1 C\C=C\C(=O)O T5301 [0,0,0,0,0,0|0,0,0]=0 6 B5R0.1 NCCC(=O)O T0627 [0,0,0,0,0,0|1,0,2]=3 7 B5R0.1 NCCS(=O)O T5225 [0,0,0,0,0,0|2,0,2]=4 8 B5R0.1 NOCC(=O)O T5880 [0,0,0,0,0,0|2,0,1]=3 9 B4R0.1 CC(=O)C=O T19536 [1,0,0,0,0,0|2,0,0]=3 10 B4R0.1 CC(=O)NO T1592 [1,0,0,0,0,0|3,0,0]=4 11 B4R0.1 CNC(=N)N T21215 [1,0,0,0,0,0|3,0,0]=4 12 B4R0.1 CNC(=N)N T4904 [1,0,0,0,0,0|3,0,0]=4 13 B4R0.1 COC(N)=O T2151 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.1 CSC(=N)N T22419 [1,0,0,0,0,0|3,0,0]=4 15 B4R0.1 NC(=O)NO T0676 [1,0,0,0,0,0|3,0,0]=4 16 B4R0.1 NCC(=O)O T2O2728 [1,0,0,0,0,0|1,0,1]=3 17 B4R0.1 NCC(=O)[O-] T4505 [1,0,0,0,0,0|1,0,2]=4 18 B4R0.1 NCC(=O)[O-] T4512 [1,0,0,0,0,0|1,0,2]=4 19 B4R0.1 NCC(N)=O T3127 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 NNC(N)=O T1732 [1,0,0,0,0,0|3,0,0]=4 21 B4R0.1 O=C(O)CO T5985 [1,0,0,0,0,0|1,0,1]=3 22 B4R0.1 O=C([O-])CS T8530 [1,0,0,0,0,0|1,0,2]=4 23 B4R0.1 O=C([O-])C[O-] T2410 [1,0,0,0,0,0|1,0,2]=4 24 B4R0.1 O=CC(=O)O T16356 [1,0,0,0,0,0|1,0,0]=2 25 B4R0.1 O=CC(=O)O T4843 [1,0,0,0,0,0|1,0,0]=2 26 B6R0.1 COC(=O)CCN T8097 [0,1,0,0,0,0|1,0,2]=4 27 B6R0.2 CC(=O)CC(=O)[O-] T4854 [0,1,0,0,0,0|0,0,2]=3 28 B6R0.2 CC(C)=CC(=O)O T5305 [0,1,0,0,0,0|0,0,0]=1 29 B6R0.2 CC(C)CC(=O)O T5609 [0,1,0,0,0,0|0,0,2]=3 30 B6R0.2 CC(C)CC(N)=O T0361 [0,1,0,0,0,0|1,0,2]=4 31 B6R0.2 CC(O)CC(=O)O T4947 [0,1,0,0,0,0|0,0,2]=3 32 B6R0.2 CN(C)CC(=O)O T4120 [0,1,0,0,0,0|1,0,1]=3 33 B6R0.2 C[C@@H](O)CC(=O)O T5248 [0,1,0,0,0,0|0,0,2]=3 34 B6R0.2 C[C@H](O)CC(=O)O T13979 [0,1,0,0,0,0|0,0,2]=3 35 B6R0.2 O=C(O)CC(=O)O T5291 [0,1,0,0,0,0|1,0,1]=3 36 B6R0.3 CC(=O)\C(C)=N\O T2176 [0,1,0,0,0,0|3,0,0]=4 37 B6R0.3 CC(CN)C(=O)O T4887 [0,1,0,0,0,0|1,0,2]=4 38 B6R0.3 CC(CO)C(=O)O T19619 [0,1,0,0,0,0|1,0,2]=4 39 B6R0.3 CCC(=O)C(=O)O T5060 [0,1,0,0,0,0|0,0,1]=2 40 B6R0.3 CCC(O)C(=O)[O-] T4738 [0,1,0,0,0,0|0,0,3]=4 41 B6R0.3 CC[C@@H](N)C(=O)O T19302 [0,1,0,0,0,0|0,0,2]=3 42 B6R0.3 CC[C@H](N)C(=O)O T5306 [0,1,0,0,0,0|0,0,2]=3 43 B6R0.3 C[C@@H](CN)C(=O)O T7357 [0,1,0,0,0,0|1,0,2]=4 44 B6R0.3 C\C=C(/C)C(=O)O T5542 [0,1,0,0,0,0|0,0,0]=1 45 B6R0.3 C\C=C(\C)C(=O)O T3328 [0,1,0,0,0,0|0,0,0]=1 46 B6R0.3 NC(CO)C(=O)O T8363 [0,1,0,0,0,0|1,0,2]=4 47 B6R0.3 NC(CS)C(=O)O T8141 [0,1,0,0,0,0|1,0,2]=4 48 B6R0.3 NCC(N)C(=O)O T4755 [0,1,0,0,0,0|1,0,2]=4 49 B6R0.3 NC[C@H](N)C(=O)O T5978 [0,1,0,0,0,0|1,0,2]=4 50 B6R0.3 NC[C@H](N)C(=O)O T7335 [0,1,0,0,0,0|1,0,2]=4 51 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [0,1,0,0,0,0|1,0,2]=4 52 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [0,1,0,0,0,0|1,0,2]=4 53 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [0,1,0,0,0,0|1,0,2]=4 54 B6R0.3 N[C@H](CO)C(=O)O T8394 [0,1,0,0,0,0|1,0,2]=4 55 B6R0.3 O=C(O)C(=O)CBr T5882 [0,1,0,0,0,0|1,0,1]=3 56 B6R0.4 C#CCCC(=O)O T0580 [0,1,0,0,0,0|0,0,3]=4 57 B6R0.4 CSCCC(=O)O T5285 [0,1,0,0,0,0|0,0,2]=3 58 B6R0.4 NCCCC(=O)O T0508 [0,1,0,0,0,0|0,0,2]=3 59 B6R0.4 NC\C=C\C(=O)O T23414 [0,1,0,0,0,0|0,0,0]=1 60 B6R0.4 O=C(O)\C=C\CO T23473 [0,1,0,0,0,0|0,0,0]=1 61 B6R0.4 O=CNCC(=O)O T4741 [0,1,0,0,0,0|1,0,1]=3 62 B6R1.2 O=C1NCCN1 T0630 [0,0,0,1,0,0|2,0,1]=4 63 B3R0.2 CC(=O)[O-] T8129 [2,0,0,0,0,0|0,0,1]=3 64 B3R0.2 CC(=O)[S-] T22402 [2,0,0,0,0,0|0,1,0]=3 65 B3R0.2 CC(N)=O T7445 [2,0,0,0,0,0|1,0,0]=3 66 B3R0.2 CS(C)=O T0341 [2,0,0,0,0,0|2,0,0]=4 67 B3R0.2 NC(N)=O T0738 [2,0,0,0,0,0|2,0,0]=4 68 B3R0.2 O=C([O-])[O-] T3249 [2,0,0,0,0,0|1,0,1]=4 69 B3R0.2 O=C([O-])[O-] T8131 [2,0,0,0,0,0|1,0,1]=4 70 B5R0.3 O=C(O[Na])O[Na] T22426 [1,1,0,0,0,0|2,0,0]=4 71 B5R0.5 CC(=O)C(=O)O T4804 [1,1,0,0,0,0|0,0,0]=2 72 B5R0.5 CC(=O)C(=O)[O-] T7717 [1,1,0,0,0,0|0,0,1]=3 73 B5R0.5 C[C@@H](N)C(=O)O T4811 [1,1,0,0,0,0|0,0,1]=3 74 B5R0.5 C[C@@H](O)C(=O)O T10943 [1,1,0,0,0,0|0,0,1]=3 75 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [1,1,0,0,0,0|0,0,2]=4 76 B5R0.5 C[C@H](N)C(=O)O TJO2729 [1,1,0,0,0,0|0,0,1]=3 77 B5R0.5 C[C@H](N)C(=O)O TN1003 [1,1,0,0,0,0|0,0,1]=3 78 B5R0.5 C[C@H](O)C(=O)O T4845 [1,1,0,0,0,0|0,0,1]=3 79 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [1,1,0,0,0,0|0,0,2]=4 80 B5R0.5 O=C(O)C(=O)O T2O2680 [1,1,0,0,0,0|1,0,0]=3 81 B5R0.5 O=C(O)C(=O)O T5064 [1,1,0,0,0,0|1,0,0]=3 82 B7R0.2 CC(=O)CC(=O)O[Na] T13528 [0,2,0,0,0,0|0,0,1]=3 83 B7R0.2 COC(=O)CC(C)=O T4851 [0,2,0,0,0,0|0,0,1]=3 84 B7R0.2 NCC(O)CC(=O)O T0028 [0,2,0,0,0,0|0,0,2]=4 85 B7R0.2 NC[C@@H](O)CC(=O)O T21409 [0,2,0,0,0,0|0,0,2]=4 86 B7R0.3 COC(=O)CCCN T22364 [0,2,0,0,0,0|0,0,2]=4 87 B7R0.5 CCCC(=O)C(=O)O T13484 [0,2,0,0,0,0|0,0,1]=3 88 B7R0.5 CCCC(C)C(=O)O T5685 [0,2,0,0,0,0|0,0,2]=4 89 B7R0.5 CCCC(N)C(=O)O T11054 [0,2,0,0,0,0|0,0,2]=4 90 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,2,0,0,0,0|0,0,2]=4 91 B7R0.5 CNC[C@H](N)C(=O)O T22911 [0,2,0,0,0,0|0,0,2]=4 92 B7R0.5 CSC[C@H](N)C(=O)O T8072 [0,2,0,0,0,0|0,0,2]=4 93 B7R0.5 NC(CCS)C(=O)O T4863 [0,2,0,0,0,0|0,0,2]=4 94 B7R0.5 NCC[C@H](N)C(=O)O T7595 [0,2,0,0,0,0|0,0,2]=4 95 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,2,0,0,0,0|0,0,2]=4 96 B7R0.9 CC(C)(O)CC(=O)O T0613 [0,2,0,0,0,0|0,0,2]=4 97 B7R0.9 C[N+](C)(C)CC(=O)O T0019 [0,2,0,0,0,0|1,0,1]=4 98 B7R0.16 CC(C(=O)O)C(=O)O T4817 [0,2,0,0,0,0|1,0,1]=4 99 B7R0.16 CC(C)C(=O)C(=O)O T5232 [0,2,0,0,0,0|0,0,1]=3 100 B7R0.16 CC(C)C(O)C(=O)O T5273 [0,2,0,0,0,0|0,0,2]=4 101 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [0,2,0,0,0,0|0,0,2]=4 102 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [0,2,0,0,0,0|0,0,2]=4 103 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T21248 [0,2,0,0,0,0|0,0,2]=4 104 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T5076 [0,2,0,0,0,0|0,0,2]=4 105 B7R0.16 NC(C(=O)O)C(=O)O T5244 [0,2,0,0,0,0|1,0,1]=4 106 B7R0.13 CCC(C)(O)C(=O)O T5550 [0,2,0,0,0,0|0,0,2]=4 107 B7R0.4 C\C=C\C=C\C(=O)O T8019 [0,2,0,0,0,0|0,0,0]=2 108 B7R0.4 C\C=C\C=C\C(=O)[O-] T4807 [0,2,0,0,0,0|0,0,1]=3 109 B7R0.4 NCCCCC(=O)O T5089 [0,2,0,0,0,0|0,0,2]=4 110 B7R0.6 CC(=O)CCC(=O)O T5551 [0,2,0,0,0,0|0,0,1]=3 111 B7R0.6 CC(=O)NCC(=O)O T4822 [0,2,0,0,0,0|0,0,1]=3 112 B7R0.6 N=C(N)NCC(=O)O T4238 [0,2,0,0,0,0|1,0,1]=4 113 B7R0.6 NC(=O)\C=C/C(=O)O T4905 [0,2,0,0,0,0|0,0,1]=3 114 B7R0.6 O=C(O)CCC(=O)O T2719 [0,2,0,0,0,0|1,0,1]=4 115 B7R0.6 O=C(O)\C=C/C(=O)O T4913 [0,2,0,0,0,0|0,0,1]=3 116 B7R0.6 O=C(O)\C=C\C(=O)O T2769 [0,2,0,0,0,0|0,0,1]=3 117 B7R0.6 O=C(O)\C=C\C(=O)O T3763 [0,2,0,0,0,0|0,0,1]=3 118 B7R0.6 O=C([O-])\C=C\C(=O)[O-] T0001 [0,2,0,0,0,0|0,0,2]=4 119 B5R1.1 C1=CON=C1 T7500 [1,0,0,1,0,0|1,0,0]=3 120 B5R1.1 C1=C[CH-]C=C1 T20786 [1,0,0,1,0,0|1,0,1]=4 121 B7R1.2 Cc1cc(N)no1 T0644 [0,1,0,1,0,0|1,0,0]=3 122 B7R1.2 Cn1ccc(N)n1 T3295 [0,1,0,1,0,0|2,0,0]=4 123 B7R1.2 O=C1C=CC(=O)N1 T4820 [0,1,0,1,0,0|1,0,1]=4 124 B7R1.3 O=C1CCCCO1 T4821 [0,1,0,1,0,0|0,0,2]=4 125 B7R1.4 C=C1CCOC1=O T5320 [0,1,0,1,0,0|0,0,1]=3 126 B7R1.15 O=C1C=C([O-])C1=O T13777 [0,1,0,1,0,0|1,0,1]=4 127 B7R1.18 O=C(O)C1CCN1 T8100 [0,1,0,1,0,0|0,0,2]=4 128 B7R1.19 NC1(C(=O)O)CC1 T4752 [0,1,0,1,0,0|0,0,2]=4