0 B5R0.5 CC(=O)C(C)O A1243 [0,0,0,0,0,0|1,0,0]=1 1 B5R0.5 CC(Br)C(=O)O B18872 [0,0,0,0,0,0|1,0,0]=1 2 B5R0.5 CC(C)C(=N)N M12995 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.5 CC(C)C(N)=O I11048 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.5 CC(Cl)C(=O)Cl C18873 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.5 CC(O)C(=N)N H13779 [0,0,0,0,0,0|2,0,0]=2 6 B5R0.5 CN(C)C(=N)N D13765 [0,0,0,0,0,0|4,0,0]=4 7 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [0,0,0,0,0,0|1,0,0]=1 8 B5R0.5 C[C@@H](N)C(=O)O A6086 [0,0,0,0,0,0|1,0,0]=1 9 B5R0.5 C[C@@H](O)C(=N)N H16733 [0,0,0,0,0,0|2,0,0]=2 10 B5R0.5 C[C@H](Cl)C(=O)O C4804 [0,0,0,0,0,0|1,0,0]=1 11 B5R0.5 C[C@H](N)C(N)=O A6327 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.5 O=C([O-])C(Cl)Cl S19114 [0,0,0,0,0,0|2,0,1]=3 13 B4R0.1 CC(=O)NO A3293 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.1 CCC(=N)N P12993 [1,0,0,0,0,0|2,0,0]=3 15 B4R0.1 CC[C@@H](C)O B4806 [1,0,0,0,0,0|1,0,1]=3 16 B4R0.1 CC[C@H](C)O B4805 [1,0,0,0,0,0|1,0,1]=3 17 B4R0.1 CSC(=N)N M13864 [1,0,0,0,0,0|3,0,0]=4 18 B4R0.1 C[C@@H](Cl)CO C4812 [1,0,0,0,0,0|1,0,1]=3 19 B4R0.1 C[C@@H](N)CN D1041 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 C[C@@H](N)CN D7317 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.1 C[C@@H](N)CO A1425 [1,0,0,0,0,0|1,0,1]=3 22 B4R0.1 C[C@@H](O)CCl C4810 [1,0,0,0,0,0|1,0,1]=3 23 B4R0.1 C[C@@H](O)CCl C4810 [1,0,0,0,0,0|1,0,1]=3 24 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|1,0,1]=3 26 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|0,0,1]=2 27 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|0,0,1]=2 28 B4R0.1 C[C@H](Cl)CO C4811 [1,0,0,0,0,0|1,0,1]=3 29 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|1,0,1]=3 30 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|1,0,1]=3 31 B4R0.1 C[C@H](O)CCl C4809 [1,0,0,0,0,0|1,0,1]=3 32 B4R0.1 C[C@H](O)CCl C4809 [1,0,0,0,0,0|1,0,1]=3 33 B4R0.1 C[C@H](O)CN A5854 [1,0,0,0,0,0|1,0,1]=3 34 B4R0.1 C[C@H](O)CO P6701 [1,0,0,0,0,0|0,0,1]=2 35 B4R0.1 C\C(N)=N\O H13104 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.1 N=C(N)CF F14053 [1,0,0,0,0,0|3,0,0]=4 37 B4R0.1 N=C(N)CN A17678 [1,0,0,0,0,0|3,0,0]=4 38 B4R0.1 NC(=O)NO H13275 [1,0,0,0,0,0|2,0,0]=3 39 B6R0.3 CC(C)[C@@H](N)CO A5893 [0,1,0,0,0,0|2,0,1]=4 40 B6R0.3 CC(C)[C@H](N)CO V2118 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.3 CC(C)[C@H](N)CO V2118 [0,1,0,0,0,0|2,0,1]=4 42 B6R0.3 CC(C)\C(N)=N\O H12994 [0,1,0,0,0,0|2,0,0]=3 43 B6R0.3 CC(O)\C(N)=N/O D13759 [0,1,0,0,0,0|1,0,0]=2 44 B6R0.3 CCC(C)C(=N)N M13845 [0,1,0,0,0,0|3,0,0]=4 45 B6R0.3 CCC(N)C(=O)O A2780 [0,1,0,0,0,0|1,0,0]=2 46 B6R0.3 CC[C@H](N)C(=O)O H17729 [0,1,0,0,0,0|1,0,0]=2 47 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,1,0,0,0,0|2,0,0]=3 49 B6R0.3 CN(C)\C(N)=N/O A12817 [0,1,0,0,0,0|3,0,0]=4 50 B6R0.3 COC(=O)[C@H](C)Cl M7191 [0,1,0,0,0,0|1,0,0]=2 51 B6R0.3 NCC(N)C(=O)O D14331 [0,1,0,0,0,0|1,0,0]=2 52 B6R0.3 NCC(N)C(=O)O D14332 [0,1,0,0,0,0|1,0,0]=2 53 B6R0.3 NC[C@H](N)C(=O)O A18206 [0,1,0,0,0,0|1,0,0]=2 54 B6R0.3 NC[C@H](O)C(=O)O I4023 [0,1,0,0,0,0|0,0,0]=1 55 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,1,0,0,0,0|1,0,0]=2 56 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,1,0,0,0,0|1,0,0]=2 57 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,1,0,0,0,0|1,0,0]=2 58 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,1,0,0,0,0|1,0,0]=2 59 B6R0.3 N[C@H](CO)C(=O)O S5985 [0,1,0,0,0,0|1,0,0]=2 60 B6R0.3 N[C@H](CS)C(=O)O C6089 [0,1,0,0,0,0|1,0,0]=2 61 B6R0.7 CC(=O)C(F)(F)F T19014 [0,1,0,0,0,0|3,0,0]=4 62 B6R0.7 CC(C)(C)C(=N)N D12998 [0,1,0,0,0,0|3,0,0]=4 63 B6R0.7 CC(C)(C)C(=O)Cl P18804 [0,1,0,0,0,0|2,0,0]=3 64 B6R0.7 CC(C)(C)[S@@](N)=O M7186 [0,1,0,0,0,0|3,0,0]=4 65 B6R0.7 CC(C)(C)[S@](N)=O M7185 [0,1,0,0,0,0|3,0,0]=4 66 B6R0.7 CC(C)(C)[S@](N)=O M7185 [0,1,0,0,0,0|3,0,0]=4 67 B6R1.11 CC(=O)C1CC1 C0960 [0,0,0,1,0,0|2,0,0]=3 68 B6R1.11 O=C(O)C1CC1 C1203 [0,0,0,1,0,0|1,0,0]=2 69 B6R0.2 C(C(=O)O)N(C)C D18801 [0,0,0,0,0,1|2,0,0]=3 70 B6R0.2 CC(C)=CC(=O)O D18784 [0,0,0,0,0,1|1,0,1]=3 71 B6R0.2 CC(C)CC(=N)N M13844 [0,0,0,0,0,1|3,0,0]=4 72 B3R0.2 CC(=N)N A12781 [2,0,0,0,0,0|2,0,0]=4 73 B5R0.1 CCCC(=O)O B18853 [1,1,0,0,0,0|0,0,0]=2 74 B5R0.1 CCC[C@H](C)O P4807 [1,1,0,0,0,0|1,0,1]=4 75 B5R0.1 CNCC(=O)O S18803 [1,1,0,0,0,0|0,0,0]=2 76 B5R0.1 COCC(=N)N M13846 [1,1,0,0,0,0|2,0,0]=4 77 B5R0.1 COC[C@@H](C)O M5850 [1,1,0,0,0,0|0,0,1]=3 78 B5R0.1 COC[C@H](C)O M5856 [1,1,0,0,0,0|0,0,1]=3 79 B5R0.1 CSCC(=N)N M13847 [1,1,0,0,0,0|2,0,0]=4 80 B5R0.1 N#CCC(N)=O C0404 [1,1,0,0,0,0|1,0,1]=4 81 B5R0.3 C=C[C@H](N)CO A18275 [1,1,0,0,0,0|2,0,0]=4 82 B5R0.3 CC(CN)CO A15437 [1,1,0,0,0,0|1,0,1]=4 83 B5R0.3 COC(=O)CN G18901 [1,1,0,0,0,0|1,0,0]=3 84 B5R0.3 NC[C@@H](O)CO A4797 [1,1,0,0,0,0|0,0,1]=3 85 B5R0.3 NC[C@H](O)CO P6783 [1,1,0,0,0,0|0,0,1]=3 86 B5R0.3 NC[C@H](O)CO P6783 [1,1,0,0,0,0|0,0,1]=3 87 B5R0.3 N\C(CF)=N\O F14052 [1,1,0,0,0,0|2,0,0]=4 88 B5R0.3 OC[C@@H](O)CCl C4763 [1,1,0,0,0,0|0,0,1]=3 89 B5R0.3 OC[C@@H](O)CCl C4763 [1,1,0,0,0,0|0,0,1]=3 90 B5R0.3 OC[C@H](O)CCl C4762 [1,1,0,0,0,0|0,0,1]=3 91 B5R0.3 OC[C@H](O)CCl C4762 [1,1,0,0,0,0|0,0,1]=3 92 B7R0.2 CCC(N)CC(=O)O A14449 [0,1,0,0,0,1|1,0,0]=3 93 B7R0.2 CCC(N)CC(=O)O A18198 [0,1,0,0,0,1|1,0,0]=3 94 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,1,0,0,0,1|1,0,0]=3 95 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,1,0,0,0,1|1,0,0]=3 96 B7R0.2 COC(=O)\C=C(\C)N A18843 [0,1,0,0,0,1|1,0,1]=4 97 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,1,0,0,0,1|0,0,0]=2 98 B7R0.2 N[C@H](CO)CC(=O)O A12916 [0,1,0,0,0,1|1,0,0]=3 99 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,1,0,0,0,1|1,0,0]=3 100 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,1,0,0,0,1|1,0,0]=3 101 B7R0.9 CC(C)(C)CC(=O)O B0283 [0,1,0,0,0,1|1,0,0]=3 102 B7R0.9 CC(C)(C)OC(N)=O B14424 [0,1,0,0,0,1|2,0,0]=4 103 B7R0.9 CC(C)(N)CC(=O)O A17650 [0,1,0,0,0,1|1,0,0]=3 104 B7R0.16 CC(C)[C@@H](Br)C(=O)O B8237 [0,1,0,0,0,1|1,0,0]=3 105 B7R0.16 CC(C)[C@@H](N)C(=O)O V6098 [0,1,0,0,0,1|1,0,0]=3 106 B7R0.16 CC(C)[C@H](Br)C(=O)O B8238 [0,1,0,0,0,1|1,0,0]=3 107 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [0,1,0,0,0,1|1,0,0]=3 108 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,1,0,0,0,1|0,0,0]=2 109 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,1,0,0,0,1|0,0,0]=2 110 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,1,0,0,0,1|0,0,0]=2 111 B7R0.5 C=CC[C@H](N)C(=O)O A15402 [0,2,0,0,0,0|1,0,0]=3 112 B7R0.5 CCCC(N)C(=O)O N4933 [0,2,0,0,0,0|1,0,0]=3 113 B7R0.5 CCC[C@@H](N)C(=O)O N11127 [0,2,0,0,0,0|1,0,0]=3 114 B7R0.5 CCC[C@H](N)C(=O)O N11126 [0,2,0,0,0,0|1,0,0]=3 115 B7R0.5 CCC[C@H](N)C(=O)O N11126 [0,2,0,0,0,0|1,0,0]=3 116 B7R0.5 CCOC(=O)C(F)Br E1920 [0,2,0,0,0,0|2,0,0]=4 117 B7R0.5 CCOC(=O)C(F)F E5215 [0,2,0,0,0,0|2,0,0]=4 118 B7R0.5 NCCC(N)C(=O)O D14772 [0,2,0,0,0,0|1,0,0]=3 119 B7R0.5 NCCC(O)C(=O)O H6206 [0,2,0,0,0,0|0,0,0]=2 120 B7R0.5 NCCC(O)C(=O)O H6206 [0,2,0,0,0,0|0,0,0]=2 121 B7R0.5 NCC[C@H](O)C(=O)O A7207 [0,2,0,0,0,0|0,0,0]=2 122 B7R0.5 N[C@@H](CCO)C(=O)O H5147 [0,2,0,0,0,0|1,0,0]=3 123 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,2,0,0,0,0|1,0,0]=3 124 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,2,0,0,0,0|1,0,0]=3 125 B7R0.5 [NH3+]C(CCBr)C(=O)O A12763 [0,2,0,0,0,0|1,0,0]=3 126 B7R0.10 CC(CCl)\C(N)=N/O C13725 [0,2,0,0,0,0|2,0,0]=4 127 B7R0.10 COC(=O)[C@@H](N)CS C7887 [0,2,0,0,0,0|1,0,0]=3 128 B7R0.10 OC[C@H](O)[C@H](O)CO E19244 [0,2,0,0,0,0|0,0,2]=4 129 B7R0.13 CCC(C)(O)C(=O)O H0152 [0,2,0,0,0,0|0,0,0]=2 130 B7R0.13 CC[C@@](C)(N)C(=O)O A16690 [0,2,0,0,0,0|1,0,0]=3 131 B7R0.14 CC(C)(C)\C(N)=N\O H12996 [0,2,0,0,0,0|2,0,0]=4 132 B7R0.17 CC(C)(O)C(C)(C)O P18792 [0,2,0,0,0,0|1,0,1]=4 133 B5R1.2 O=C1CCC1 C17719 [1,0,0,1,0,0|1,0,0]=3 134 B5R1.2 O=C1CCN1 A18280 [1,0,0,1,0,0|1,0,0]=3 135 B5R1.2 O=C1COC1 O19064 [1,0,0,1,0,0|1,0,0]=3 136 B5R1.2 OC1CNC1 H11075 [1,0,0,1,0,0|1,0,1]=4 137 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|1,0,1]=4 138 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|1,0,1]=4 139 B5R1.3 ClC[C@H]1CO1 E4754 [1,0,0,1,0,0|1,0,1]=4 140 B5R1.3 OC[C@@H]1CO1 G4757 [1,0,0,1,0,0|0,0,1]=3 141 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|0,0,1]=3 142 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|0,0,1]=3 143 B5R1.4 CC1OC1C E1498 [1,0,0,1,0,0|1,0,1]=4 144 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [0,0,0,1,0,1|0,0,0]=2 145 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,0,0,1,0,1|1,0,0]=3 146 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,0,0,1,0,1|1,0,0]=3 147 B7R1.2 O=C1C[C@H](O)CO1 H2611 [0,0,0,1,0,1|0,0,0]=2 148 B7R1.2 OC1CCC(O)C1 C18885 [0,0,0,1,0,1|1,0,1]=4 149 B7R1.20 O=C(O)CC1CC1 C2235 [0,0,0,1,0,1|1,0,0]=3 150 B7R1.4 C=C1CCOC1=O M11697 [0,1,0,1,0,0|1,0,1]=4 151 B7R1.4 CC1OCCC1=O M5424 [0,1,0,1,0,0|1,0,0]=3 152 B7R1.4 N[C@@H]1CONC1=O C5656 [0,1,0,1,0,0|1,0,0]=3 153 B7R1.4 N[C@H]1COC[C@@H]1O A15394 [0,1,0,1,0,0|1,0,1]=4 154 B7R1.4 O=C1OCCC1Br B11067 [0,1,0,1,0,0|1,0,0]=3 155 B7R1.18 O=C(O)C1CCN1 A19377 [0,1,0,1,0,0|1,0,0]=3 156 B7R1.18 O=C(O)C1CNC1 A18761 [0,1,0,1,0,0|1,0,0]=3 157 B7R1.18 O=C(O)C1CNC1 A3585 [0,1,0,1,0,0|1,0,0]=3 158 B7R1.18 O=C(O)C1CNC1 A3585 [0,1,0,1,0,0|1,0,0]=3 159 B7R1.18 O=C(O)[C@@H]1CCN1 A17680 [0,1,0,1,0,0|1,0,0]=3 160 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [0,1,0,1,0,0|1,0,0]=3 161 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [0,1,0,1,0,0|1,0,0]=3 162 B7R1.18 O=C(O)[C@H]1CCN1 A7252 [0,1,0,1,0,0|1,0,0]=3 163 B7R1.19 NC(=O)C1(N)CC1 A19227 [0,1,0,1,0,0|2,0,0]=4 164 B7R1.19 NC1(C(=O)O)CC1 A12552 [0,1,0,1,0,0|1,0,0]=3 165 B7R1.22 N\C(=N/O)C1CC1 H13012 [0,1,0,1,0,0|2,0,0]=4 166 B7R0.6 C(NC(C)=O)C(=O)O A1250 [0,0,0,0,0,2|0,0,2]=4 167 B7R0.6 C[C@H](O)CC[C@H](C)O H5146 [0,0,0,0,0,2|1,0,1]=4