0 B7R0.5 CCCC(=O)C(=O)O T13484 [0,0,0,0,0,0|1,0,1]=2 1 B7R0.5 CCCC(C)C(=O)O T5685 [0,0,0,0,0,0|0,0,0]=0 2 B7R0.5 CCCC(N)C(=O)O T11054 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.5 CCC[C@H](N)C(=O)O T4788 [0,0,0,0,0,0|1,0,0]=1 4 B7R0.5 CNC[C@H](N)C(=O)O T22911 [0,0,0,0,0,0|2,0,0]=2 5 B7R0.5 CSC[C@H](N)C(=O)O T8072 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.5 NC(CCS)C(=O)O T4863 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.5 NCC[C@H](N)C(=O)O T7595 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.5 N[C@@H](CCO)C(=O)O T4757 [0,0,0,0,0,0|2,0,0]=2 9 B6R0.3 CC(CN)C(=O)O T4887 [1,0,0,0,0,0|1,0,0]=2 10 B6R0.3 CC(CO)C(=O)O T19619 [1,0,0,0,0,0|1,0,0]=2 11 B6R0.3 CCC(=O)C(=O)O T5060 [1,0,0,0,0,0|1,0,1]=3 12 B6R0.3 CCC(O)C(=O)[O-] T4738 [1,0,0,0,0,0|1,0,1]=3 13 B6R0.3 CC[C@@H](N)C(=O)O T19302 [1,0,0,0,0,0|1,0,0]=2 14 B6R0.3 CC[C@H](N)C(=O)O T5306 [1,0,0,0,0,0|1,0,0]=2 15 B6R0.3 C[C@@H](CN)C(=O)O T7357 [1,0,0,0,0,0|1,0,0]=2 16 B6R0.3 C\C=C(/C)C(=O)O T5542 [1,0,0,0,0,0|0,0,2]=3 17 B6R0.3 C\C=C(\C)C(=O)O T3328 [1,0,0,0,0,0|0,0,2]=3 18 B6R0.3 NC(CO)C(=O)O T8363 [1,0,0,0,0,0|2,0,0]=3 19 B6R0.3 NC(CS)C(=O)O T8141 [1,0,0,0,0,0|2,0,0]=3 20 B6R0.3 NCC(N)C(=O)O T4755 [1,0,0,0,0,0|2,0,0]=3 21 B6R0.3 NC[C@H](N)C(=O)O T5978 [1,0,0,0,0,0|2,0,0]=3 22 B6R0.3 NC[C@H](N)C(=O)O T7335 [1,0,0,0,0,0|2,0,0]=3 23 B6R0.3 N[C@@H](CCl)C(=O)O T6987 [1,0,0,0,0,0|2,0,0]=3 24 B6R0.3 N[C@@H](CO)C(=O)O T2O2730 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.3 N[C@@H](CS)C(=O)O T2O2721 [1,0,0,0,0,0|2,0,0]=3 26 B6R0.3 N[C@H](CO)C(=O)O T8394 [1,0,0,0,0,0|2,0,0]=3 27 B6R0.3 O=C(O)C(=O)CBr T5882 [1,0,0,0,0,0|2,0,1]=4 28 B6R0.4 C#CCCC(=O)O T0580 [1,0,0,0,0,0|0,0,2]=3 29 B6R0.4 C#CCCC(=O)[O-] T13893 [1,0,0,0,0,0|0,0,3]=4 30 B6R0.4 CSCCC(=O)O T5285 [1,0,0,0,0,0|1,0,0]=2 31 B6R0.4 NCCCC(=O)O T0508 [1,0,0,0,0,0|1,0,0]=2 32 B6R0.4 NC\C=C\C(=O)O T23414 [1,0,0,0,0,0|1,0,2]=4 33 B6R0.4 O=C(O)\C=C\CO T23473 [1,0,0,0,0,0|1,0,2]=4 34 B6R0.4 O=CNCC(=O)O T4741 [1,0,0,0,0,0|2,0,1]=4 35 B8R0.2 CCC(C)C(=O)C(=O)O T8264 [0,1,0,0,0,0|1,0,1]=3 36 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O T5219 [0,1,0,0,0,0|1,0,0]=2 37 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O T0063 [0,1,0,0,0,0|1,0,0]=2 38 B8R0.2 O=C([O-])[C@H](O)[C@@H](O)CO T5216 [0,1,0,0,0,0|2,0,1]=4 39 B8R0.8 CCCCC(O)C(=O)O T5224 [0,1,0,0,0,0|1,0,0]=2 40 B8R0.8 CCCC[C@H](N)C(=O)O T4765 [0,1,0,0,0,0|1,0,0]=2 41 B8R0.8 CSCCC(N)C(=O)O TJO2742 [0,1,0,0,0,0|1,0,0]=2 42 B8R0.8 CSCCC(O)C(=O)[O-] T5082 [0,1,0,0,0,0|1,0,1]=3 43 B8R0.8 CSCC[C@H](N)C(=O)O T4844 [0,1,0,0,0,0|1,0,0]=2 44 B8R0.8 C[Se]CCC(N)C(=O)O T1658 [0,1,0,0,0,0|1,0,0]=2 45 B8R0.8 C[Se]CC[C@H](N)C(=O)O T5372 [0,1,0,0,0,0|1,0,0]=2 46 B8R0.8 NCCC[C@@H](N)C(=O)O T0551 [0,1,0,0,0,0|1,0,0]=2 47 B8R0.8 NCCC[C@H](N)C(=O)O T0737 [0,1,0,0,0,0|1,0,0]=2 48 B8R0.8 NCCC[C@H](N)C(=O)O T2O2701 [0,1,0,0,0,0|1,0,0]=2 49 B8R0.23 CC(=O)N[C@@H](C)C(=O)O T4839 [0,1,0,0,0,0|1,0,1]=3 50 B8R0.23 CC(C)CC(=O)C(=O)O T5071 [0,1,0,0,0,0|1,0,1]=3 51 B8R0.23 CC(C)CC(N)C(=O)O T4772 [0,1,0,0,0,0|1,0,0]=2 52 B8R0.23 CC(C)C[C@H](N)C(=O)O T3O2749 [0,1,0,0,0,0|1,0,0]=2 53 B8R0.23 CC(C)C[C@H](O)C(=O)O T5294 [0,1,0,0,0,0|1,0,0]=2 54 B8R0.23 CC(CC(=O)O)C(=O)O T5231 [0,1,0,0,0,0|1,0,1]=3 55 B8R0.23 NC(=O)C[C@H](N)C(=O)O T2O2774 [0,1,0,0,0,0|2,0,1]=4 56 B8R0.23 NC(=O)C[C@H](N)C(=O)O T8392 [0,1,0,0,0,0|2,0,1]=4 57 B8R0.23 N[C@@H](CC(=O)O)C(=O)O T2O2731 [0,1,0,0,0,0|2,0,1]=4 58 B8R0.23 N[C@H](CC(=O)O)C(=O)O T4885 [0,1,0,0,0,0|2,0,1]=4 59 B8R0.23 O=C(O)CC(O)C(=O)O T2S0850 [0,1,0,0,0,0|2,0,1]=4 60 B8R0.23 O=C(O)C[C@H](O)C(=O)O T4838 [0,1,0,0,0,0|2,0,1]=4 61 B8R1.5 O[C@@H]1CCCC[C@H]1O T4763 [0,0,0,1,0,0|2,0,1]=4 62 B8R1.7 O=C(O)C1CSCN1 T0221 [0,0,0,1,0,0|2,0,0]=3 63 B8R1.7 O=C(O)C1CSSC1 T10388 [0,0,0,1,0,0|2,0,0]=3 64 B8R1.7 O=C(O)[C@@H]1CCCN1 T2O2683 [0,0,0,1,0,0|1,0,0]=2 65 B8R1.7 O=C(O)[C@@H]1CCCN1 TN1593 [0,0,0,1,0,0|1,0,0]=2 66 B8R1.7 O=C(O)[C@@H]1CSCN1 T4292 [0,0,0,1,0,0|2,0,0]=3 67 B8R1.7 O=C(O)[C@H]1CCCN1 T5302 [0,0,0,1,0,0|1,0,0]=2 68 B8R1.7 S=C([S-])N1CCCC1 T3147 [0,0,0,1,0,0|1,2,0]=4 69 B8R1.18 CC1=CC(=O)C(C)O1 T22309 [0,0,0,1,0,0|2,0,1]=4 70 B8R1.78 NC1(C(=O)O)CCC1 T22542 [0,0,0,1,0,0|1,0,0]=2 71 B8R0.5 CCOC(=O)CC(=O)O T4773 [0,0,0,0,0,1|2,0,1]=4 72 B5R0.1 CCCC(=O)[O-] T1393 [2,0,0,0,0,0|0,0,1]=3 73 B5R0.1 CCOC(N)=O T0051 [2,0,0,0,0,0|2,0,0]=4 74 B5R0.1 CNCC(=O)O T6975 [2,0,0,0,0,0|1,0,0]=3 75 B5R0.1 C[C@@H](O)CCO T19538 [2,0,0,0,0,0|1,0,0]=3 76 B5R0.1 C\C=C\C(=O)O T5301 [2,0,0,0,0,0|0,0,2]=4 77 B5R0.1 NCCC(=O)O T0627 [2,0,0,0,0,0|1,0,0]=3 78 B5R0.1 NCCS(=O)O T5225 [2,0,0,0,0,0|2,0,0]=4 79 B5R0.1 NOCC(=O)O T5880 [2,0,0,0,0,0|2,0,0]=4 80 B5R0.3 CCC(C)C=O T5090 [2,0,0,0,0,0|0,0,0]=2 81 B5R0.3 O=CC(O)CO T4918 [2,0,0,0,0,0|2,0,0]=4 82 B5R0.5 CC(=O)C(=O)O T4804 [2,0,0,0,0,0|1,0,1]=4 83 B5R0.5 C[C@@H](N)C(=O)O T4811 [2,0,0,0,0,0|1,0,0]=3 84 B5R0.5 C[C@@H](O)C(=O)O T10943 [2,0,0,0,0,0|1,0,0]=3 85 B5R0.5 C[C@@H](O)C(=O)[O-] T5220 [2,0,0,0,0,0|1,0,1]=4 86 B5R0.5 C[C@H](N)C(=O)O TJO2729 [2,0,0,0,0,0|1,0,0]=3 87 B5R0.5 C[C@H](N)C(=O)O TN1003 [2,0,0,0,0,0|1,0,0]=3 88 B5R0.5 C[C@H](O)C(=O)O T4845 [2,0,0,0,0,0|1,0,0]=3 89 B5R0.5 C[C@H](O)C(=O)[O-] T4103 [2,0,0,0,0,0|1,0,1]=4 90 B7R0.2 CC(C)C[C@H](N)CO T5652 [1,1,0,0,0,0|1,0,1]=4 91 B7R0.13 CCC(C)(O)C(=O)O T5550 [1,1,0,0,0,0|0,0,0]=2 92 B7R0.16 CC(C(=O)O)C(=O)O T4817 [1,1,0,0,0,0|1,0,1]=4 93 B7R0.16 CC(C)C(=O)C(=O)O T5232 [1,1,0,0,0,0|1,0,1]=4 94 B7R0.16 CC(C)C(O)C(=O)O T5273 [1,1,0,0,0,0|1,0,0]=3 95 B7R0.16 CC(C)[C@H](N)C(=O)O T2O2776 [1,1,0,0,0,0|1,0,0]=3 96 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T2O2777 [1,1,0,0,0,0|1,0,0]=3 97 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T21248 [1,1,0,0,0,0|1,0,0]=3 98 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T5076 [1,1,0,0,0,0|1,0,0]=3 99 B7R0.4 NCCCCC(=O)O T5089 [1,1,0,0,0,0|0,0,0]=2 100 B7R0.6 CC(=O)CCC(=O)O T5551 [1,1,0,0,0,0|0,0,1]=3 101 B7R0.6 CC(=O)NCC(=O)O T4822 [1,1,0,0,0,0|1,0,1]=4 102 B7R0.6 O=C(O)CCC(=O)O T2719 [1,1,0,0,0,0|1,0,1]=4 103 B7R0.6 O=C(O)CC[N+](=O)[O-] T3009 [1,1,0,0,0,0|2,0,0]=4 104 B7R0.8 C[P@@](=O)(O)CCCN T23368 [1,1,0,0,0,0|2,0,0]=4 105 B7R0.8 NCCCS(=O)(=O)O T0883 [1,1,0,0,0,0|2,0,0]=4 106 B9R0.53 CC(CC(=O)O)CC(=O)O T4766 [0,1,0,0,0,1|1,0,1]=4 107 B9R0.58 CC(O)(CCO)CC(=O)O T19426 [0,1,0,0,0,1|1,0,0]=3 108 B9R0.27 O=C(CO)[C@@H](O)[C@H](O)CO TQ0190 [0,2,0,0,0,0|2,0,0]=4 109 B9R0.29 CCC(C)C(CC)C(N)=O T17215 [0,2,0,0,0,0|1,0,0]=3 110 B9R0.79 CC(O)[C@H](C)[C@H](N)C(=O)O T7448 [0,2,0,0,0,0|1,0,0]=3 111 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O T2P2919 [0,2,0,0,0,0|1,0,0]=3 112 B9R0.7 CC(=O)OC[C@H](N)C(=O)O T4722 [0,2,0,0,0,0|1,0,1]=4 113 B9R0.7 CC(=O)OC[C@H](N)C(=O)O T8095 [0,2,0,0,0,0|1,0,1]=4 114 B9R0.7 CC(CCC(=O)O)C(=O)O T5063 [0,2,0,0,0,0|0,0,1]=3 115 B9R0.7 CC(CCC(=O)O)C(=O)O T5260 [0,2,0,0,0,0|0,0,1]=3 116 B9R0.7 CS(=O)CCC(N)C(=O)O T19418 [0,2,0,0,0,0|1,0,0]=3 117 B9R0.7 CS(=O)CC[C@@H](N)C(=O)O T19264 [0,2,0,0,0,0|1,0,0]=3 118 B9R0.7 CS(=O)CC[C@H](N)C(=O)O T19397 [0,2,0,0,0,0|1,0,0]=3 119 B9R0.7 C[S+](C)CCC(N)C(=O)O T7908 [0,2,0,0,0,0|1,0,0]=3 120 B9R0.7 NC(=O)CCC(N)C(=O)O T0326 [0,2,0,0,0,0|1,0,1]=4 121 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O T6468 [0,2,0,0,0,0|1,0,1]=4 122 B9R0.7 NC(=O)CC[C@H](N)C(=O)O T0326L [0,2,0,0,0,0|1,0,1]=4 123 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O T2A2497 [0,2,0,0,0,0|1,0,1]=4 124 B9R0.7 N[C@H](CCC(=O)O)C(=O)O T10935 [0,2,0,0,0,0|1,0,1]=4 125 B9R0.42 OCC(=O)OC(C)C(=O)O T19521 [0,2,0,0,0,0|1,0,1]=4 126 B9R0.47 C=CCSC[C@H](N)C(=O)O T2772 [0,2,0,0,0,0|1,0,1]=4 127 B9R0.47 NCCCCC(N)C(=O)O T19290 [0,2,0,0,0,0|1,0,0]=3 128 B9R0.47 NCCCC[C@H](N)C(=O)O T2A2498 [0,2,0,0,0,0|1,0,0]=3 129 B9R0.47 NCCCC[C@H](N)C(=O)O T8071 [0,2,0,0,0,0|1,0,0]=3 130 B9R0.47 NCCOC[C@H](N)C(=O)O T11795 [0,2,0,0,0,0|1,0,0]=3 131 B9R0.15 CCCC(CCC)C(=O)O T6474 [0,2,0,0,0,0|0,0,0]=2 132 B9R0.15 CCCC(CCC)C(=O)O T7064 [0,2,0,0,0,0|0,0,0]=2 133 B9R0.15 CCCC(CCC)C(=O)[O-] T1602 [0,2,0,0,0,0|0,0,1]=3 134 B9R0.15 CCCC(CCC)C(N)=O T0355 [0,2,0,0,0,0|1,0,0]=3 135 B9R0.39 CC(=O)N[C@@H](CS)C(=O)O T0875 [0,2,0,0,0,0|1,0,1]=4 136 B9R0.39 CN[C@H](CC(=O)O)C(=O)O T6608 [0,2,0,0,0,0|1,0,1]=4 137 B7R1.4 NC1CCSC1=O T5968 [1,0,0,1,0,0|2,0,0]=4 138 B7R1.4 N[C@H]1CCSC1=O T19393 [1,0,0,1,0,0|2,0,0]=4 139 B7R1.18 O=C(O)C1CCN1 T8100 [1,0,0,1,0,0|1,0,0]=3 140 B7R1.19 NC1(C(=O)O)CC1 T4752 [1,0,0,1,0,0|1,0,0]=3 141 B9R1.37 CC1=C(O)C(=O)C(C)O1 T5547 [0,1,0,1,0,0|1,0,1]=4 142 B9R1.6 O=C(O)C1=CCCNC1 T7557 [0,1,0,1,0,0|0,0,2]=4 143 B9R1.6 O=C(O)C1=CCCNC1 TN1717 [0,1,0,1,0,0|0,0,2]=4 144 B9R1.6 O=C(O)C1=CCNCC1 T11684 [0,1,0,1,0,0|0,0,2]=4 145 B9R1.6 O=C(O)C1CCCCC1 T5563 [0,1,0,1,0,0|0,0,0]=2 146 B9R1.6 O=C(O)C1CCCCN1 T4819 [0,1,0,1,0,0|0,0,0]=2 147 B9R1.6 O=C(O)C1CCNCC1 T22348 [0,1,0,1,0,0|0,0,0]=2 148 B9R1.6 O=C(O)[C@@H]1CCCCN1 T4762 [0,1,0,1,0,0|0,0,0]=2 149 B9R1.6 O=C(O)[C@@H]1CCCNC1 T22482 [0,1,0,1,0,0|0,0,0]=2 150 B9R1.6 O=C(O)[C@H]1CCCCN1 T13634 [0,1,0,1,0,0|0,0,0]=2 151 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 T2A2476 [0,1,0,1,0,0|1,0,0]=3 152 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 T4712 [0,1,0,1,0,0|1,0,0]=3 153 B9R1.35 O=C1CC[C@@H](C(=O)O)N1 T0507 [0,1,0,1,0,0|1,0,1]=4 154 B9R1.35 O=C1CC[C@H](C(=O)O)N1 T4814 [0,1,0,1,0,0|1,0,1]=4