0 B5R0.5 CC(=O)C(C)O A1243 [0,0,0,0,0,0|1,0,1]=2 1 B5R0.5 CC(Br)C(=O)O B18872 [0,0,0,0,0,0|1,0,1]=2 2 B5R0.5 CC(C)C(=N)N M12995 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.5 CC(C)C(N)=O I11048 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.5 CC(Cl)C(=O)Cl C18873 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.5 CC(O)C(=N)N H13779 [0,0,0,0,0,0|2,0,2]=4 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|1,0,1]=2 8 B5R0.5 C[C@@H](N)C(=O)O A6086 [0,0,0,0,0,0|1,0,1]=2 9 B5R0.5 C[C@@H](O)C(=N)N H16733 [0,0,0,0,0,0|2,0,2]=4 10 B5R0.5 C[C@H](Cl)C(=O)O C4804 [0,0,0,0,0,0|1,0,1]=2 11 B5R0.5 C[C@H](N)C(N)=O A6327 [0,0,0,0,0,0|2,0,1]=3 12 B5R0.5 O=C([O-])C(Cl)Cl S19114 [0,0,0,0,0,0|2,0,2]=4 13 B4R0.1 CC(=O)NO A3293 [1,0,0,0,0,0|1,0,0]=2 14 B4R0.1 CC(N)=NN A13105 [1,0,0,0,0,0|3,0,0]=4 15 B4R0.1 CCC(=N)N P12993 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 CC[C@@H](C)O B4806 [1,0,0,0,0,0|1,0,2]=4 17 B4R0.1 CC[C@H](C)O B4805 [1,0,0,0,0,0|1,0,2]=4 18 B4R0.1 CSC(=N)N M13864 [1,0,0,0,0,0|3,0,0]=4 19 B4R0.1 C[C@@H](Cl)CO C4812 [1,0,0,0,0,0|1,0,2]=4 20 B4R0.1 C[C@@H](N)CO A1425 [1,0,0,0,0,0|1,0,2]=4 21 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|0,0,3]=4 22 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|0,0,3]=4 23 B4R0.1 C[C@H](Cl)CO C4811 [1,0,0,0,0,0|1,0,2]=4 24 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|1,0,2]=4 26 B4R0.1 C[C@H](O)CO P6701 [1,0,0,0,0,0|0,0,3]=4 27 B4R0.1 C\C(N)=N\O H13104 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.1 NC(=O)NO H13275 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.3 CC(C)\C(N)=N\O H12994 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.3 CC(O)\C(N)=N/O D13759 [0,1,0,0,0,0|1,0,2]=4 31 B6R0.3 CCC(N)C(=O)O A2780 [0,1,0,0,0,0|1,0,1]=3 32 B6R0.3 CC[C@H](N)C(=O)O H17729 [0,1,0,0,0,0|1,0,1]=3 33 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,1,0,0,0,0|2,0,1]=4 34 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.3 CN(C)\C(N)=N/O A12817 [0,1,0,0,0,0|3,0,0]=4 36 B6R0.3 COC(=O)[C@H](C)Cl M7191 [0,1,0,0,0,0|1,0,1]=3 37 B6R0.3 NCC(N)C(=O)O D14331 [0,1,0,0,0,0|1,0,1]=3 38 B6R0.3 NCC(N)C(=O)O D14332 [0,1,0,0,0,0|1,0,1]=3 39 B6R0.3 NC[C@H](N)C(=O)O A18206 [0,1,0,0,0,0|1,0,1]=3 40 B6R0.3 NC[C@H](O)C(=O)O I4023 [0,1,0,0,0,0|0,0,2]=3 41 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,1,0,0,0,0|1,0,1]=3 42 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,1,0,0,0,0|1,0,1]=3 43 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,1,0,0,0,0|1,0,1]=3 44 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,1,0,0,0,0|1,0,1]=3 45 B6R0.3 N[C@H](CO)C(=O)O S5985 [0,1,0,0,0,0|1,0,1]=3 46 B6R0.3 N[C@H](CS)C(=O)O C6089 [0,1,0,0,0,0|1,0,1]=3 47 B6R0.7 CC(=O)C(F)(F)F T19014 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.7 CC(C)(C)C(=O)Cl P18804 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.7 O=C([O-])P(=O)([O-])[O-] F11498 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.7 O=C([O-])P(=O)([O-])[O-] F11498 [0,1,0,0,0,0|2,0,1]=4 51 B6R1.11 CC(=O)C1CC1 C0960 [0,0,0,1,0,0|2,0,1]=4 52 B6R1.11 O=C(O)C1CC1 C1203 [0,0,0,1,0,0|1,0,1]=3 53 B6R0.2 C(C(=O)O)N(C)C D18801 [0,0,0,0,0,1|2,0,0]=3 54 B6R0.2 CC(C)=CC(=O)O D18784 [0,0,0,0,0,1|1,0,0]=2 55 B6R0.2 C\C(N)=C/C(N)=S A18256 [0,0,0,0,0,1|2,1,0]=4 56 B3R0.2 CC(=N)N A12781 [2,0,0,0,0,0|2,0,0]=4 57 B5R0.1 CCCC(=O)O B18853 [1,1,0,0,0,0|0,0,1]=3 58 B5R0.1 CNCC(=O)O S18803 [1,1,0,0,0,0|0,0,1]=3 59 B5R0.1 C\C(I)=C\CI D16723 [1,1,0,0,0,0|2,0,0]=4 60 B5R0.3 COC(=O)CN G18901 [1,1,0,0,0,0|1,0,1]=4 61 B5R0.3 N\C(CF)=N\O F14052 [1,1,0,0,0,0|2,0,0]=4 62 B7R0.2 CCC(N)CC(=O)O A14449 [0,1,0,0,0,1|1,0,1]=4 63 B7R0.2 CCC(N)CC(=O)O A18198 [0,1,0,0,0,1|1,0,1]=4 64 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,1,0,0,0,1|1,0,1]=4 65 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,1,0,0,0,1|1,0,1]=4 66 B7R0.2 COC(=O)C[N+](=O)[O-] M18810 [0,1,0,0,0,1|1,0,1]=4 67 B7R0.2 COC(=O)\C=C(\C)N A18843 [0,1,0,0,0,1|1,0,0]=3 68 B7R0.2 NCC(=O)O[AlH3](O)O A1184 [0,1,0,0,0,1|1,0,1]=4 69 B7R0.2 NCC(=O)O[AlH3](O)O A1184 [0,1,0,0,0,1|1,0,1]=4 70 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,1,0,0,0,1|0,0,2]=4 71 B7R0.2 N[C@H](CO)CC(=O)O A12916 [0,1,0,0,0,1|1,0,1]=4 72 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,1,0,0,0,1|1,0,1]=4 73 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,1,0,0,0,1|1,0,1]=4 74 B7R0.9 CC(C)(C)CC(=O)O B0283 [0,1,0,0,0,1|1,0,1]=4 75 B7R0.9 CC(C)(N)CC(=O)O A17650 [0,1,0,0,0,1|1,0,1]=4 76 B7R0.16 CC(C)[C@@H](Br)C(=O)O B8237 [0,1,0,0,0,1|1,0,1]=4 77 B7R0.16 CC(C)[C@@H](N)C(=O)O V6098 [0,1,0,0,0,1|1,0,1]=4 78 B7R0.16 CC(C)[C@H](Br)C(=O)O B8238 [0,1,0,0,0,1|1,0,1]=4 79 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [0,1,0,0,0,1|1,0,1]=4 80 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,1,0,0,0,1|0,0,2]=4 81 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,1,0,0,0,1|0,0,2]=4 82 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,1,0,0,0,1|0,0,2]=4 83 B7R0.5 C=CC[C@H](N)C(=O)O A15402 [0,2,0,0,0,0|1,0,1]=4 84 B7R0.5 CCCC(N)C(=O)O N4933 [0,2,0,0,0,0|1,0,1]=4 85 B7R0.5 CCC[C@@H](N)C(=O)O N11127 [0,2,0,0,0,0|1,0,1]=4 86 B7R0.5 CCC[C@H](N)C(=O)O N11126 [0,2,0,0,0,0|1,0,1]=4 87 B7R0.5 CCC[C@H](N)C(=O)O N11126 [0,2,0,0,0,0|1,0,1]=4 88 B7R0.5 NCCC(N)C(=O)O D14772 [0,2,0,0,0,0|1,0,1]=4 89 B7R0.5 NCCC(O)C(=O)O H6206 [0,2,0,0,0,0|0,0,2]=4 90 B7R0.5 NCCC(O)C(=O)O H6206 [0,2,0,0,0,0|0,0,2]=4 91 B7R0.5 NCC[C@H](O)C(=O)O A7207 [0,2,0,0,0,0|0,0,2]=4 92 B7R0.5 N[C@@H](CCO)C(=O)O H5147 [0,2,0,0,0,0|1,0,1]=4 93 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,2,0,0,0,0|1,0,1]=4 94 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,2,0,0,0,0|1,0,1]=4 95 B7R0.5 [NH3+]C(CCBr)C(=O)O A12763 [0,2,0,0,0,0|1,0,1]=4 96 B7R0.10 COC(=O)[C@@H](N)CS C7887 [0,2,0,0,0,0|1,0,1]=4 97 B7R0.13 CCC(C)(O)C(=O)O H0152 [0,2,0,0,0,0|0,0,2]=4 98 B7R0.13 CC[C@@](C)(N)C(=O)O A16690 [0,2,0,0,0,0|1,0,1]=4 99 B5R1.2 O=C1CCC1 C17719 [1,0,0,1,0,0|1,0,1]=4 100 B5R1.2 O=C1CCN1 A18280 [1,0,0,1,0,0|1,0,1]=4 101 B5R1.2 O=C1COC1 O19064 [1,0,0,1,0,0|0,0,1]=3 102 B7R1.2 CC1=CC(=O)NN1 M2903 [0,0,0,1,0,1|2,0,0]=4 103 B7R1.2 O=C1C=CC(=O)N1 M17760 [0,0,0,1,0,1|1,0,1]=4 104 B7R1.2 O=C1CCC(=O)C1 C13983 [0,0,0,1,0,1|1,0,0]=3 105 B7R1.2 O=C1CNC(=O)O1 O13300 [0,0,0,1,0,1|1,0,0]=3 106 B7R1.2 O=C1CSC(=O)N1 T0472 [0,0,0,1,0,1|0,1,0]=3 107 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [0,0,0,1,0,1|0,0,2]=4 108 B7R1.2 O=C1C[C@H](O)CO1 H2611 [0,0,0,1,0,1|0,0,2]=4 109 B7R1.20 O=C(O)CC1CC1 C2235 [0,0,0,1,0,1|1,0,1]=4 110 B7R1.4 C=C1CCOC1=O M11697 [0,1,0,1,0,0|1,0,0]=3 111 B7R1.4 CC1OCCC1=O M5424 [0,1,0,1,0,0|1,0,1]=4 112 B7R1.4 N[C@@H]1CONC1=O C5656 [0,1,0,1,0,0|1,0,1]=4 113 B7R1.4 O=C1OCCC1Br B11067 [0,1,0,1,0,0|1,0,1]=4 114 B7R1.18 O=C(O)C1CCN1 A19377 [0,1,0,1,0,0|1,0,1]=4 115 B7R1.18 O=C(O)C1CNC1 A18761 [0,1,0,1,0,0|1,0,1]=4 116 B7R1.18 O=C(O)C1CNC1 A3585 [0,1,0,1,0,0|1,0,1]=4 117 B7R1.18 O=C(O)C1CNC1 A3585 [0,1,0,1,0,0|1,0,1]=4 118 B7R1.18 O=C(O)[C@@H]1CCN1 A17680 [0,1,0,1,0,0|1,0,1]=4 119 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [0,1,0,1,0,0|1,0,1]=4 120 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [0,1,0,1,0,0|1,0,1]=4 121 B7R1.18 O=C(O)[C@H]1CCN1 A7252 [0,1,0,1,0,0|1,0,1]=4 122 B7R1.19 NC1(C(=O)O)CC1 A12552 [0,1,0,1,0,0|1,0,1]=4 123 B7R0.6 C(NC(C)=O)C(=O)O A1250 [0,0,0,0,0,2|0,0,0]=2 124 B7R0.6 CC(=O)CNC(C)=O O12675 [0,0,0,0,0,2|1,0,0]=3 125 B7R0.6 NC(=O)N=NC(N)=O A16684 [0,0,0,0,0,2|2,0,0]=4