0 B5R0.1 CCCC(=O)O B18853 [0,0,0,0,0,0|2,0,0]=2 1 B5R0.1 CCC[C@H](C)O P4807 [0,0,0,0,0,0|1,0,2]=3 2 B5R0.1 CNCC(=O)O S18803 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.1 COCC(=N)N M13846 [0,0,0,0,0,0|4,0,0]=4 4 B5R0.1 COC[C@@H](C)O M5850 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.1 COC[C@H](C)O M5856 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.1 CSCC(=N)N M13847 [0,0,0,0,0,0|4,0,0]=4 7 B5R0.1 C\C(I)=C\CI D16723 [0,0,0,0,0,0|3,0,0]=3 8 B5R0.1 N#CCC(N)=O C0404 [0,0,0,0,0,0|3,0,1]=4 9 B4R0.1 CC(=O)NO A3293 [1,0,0,0,0,0|2,0,0]=3 10 B4R0.1 CC(N)=NN A13105 [1,0,0,0,0,0|3,0,0]=4 11 B4R0.1 CCC(=N)N P12993 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.1 CC[C@@H](C)O B4806 [1,0,0,0,0,0|0,0,2]=3 13 B4R0.1 CC[C@H](C)O B4805 [1,0,0,0,0,0|0,0,2]=3 14 B4R0.1 CSC(=N)N M13864 [1,0,0,0,0,0|2,0,0]=3 15 B4R0.1 C[C@@H](Cl)CO C4812 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 C[C@@H](N)CN D1041 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 C[C@@H](N)CN D7317 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 C[C@@H](N)CO A1425 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 C[C@@H](O)CCl C4810 [1,0,0,0,0,0|1,0,2]=4 20 B4R0.1 C[C@@H](O)CCl C4810 [1,0,0,0,0,0|1,0,2]=4 21 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|1,0,2]=4 22 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|1,0,2]=4 23 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|1,0,2]=4 24 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.1 C[C@H](Cl)CO C4811 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|2,0,1]=4 27 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.1 C[C@H](O)CCl C4809 [1,0,0,0,0,0|1,0,2]=4 29 B4R0.1 C[C@H](O)CCl C4809 [1,0,0,0,0,0|1,0,2]=4 30 B4R0.1 C[C@H](O)CN A5854 [1,0,0,0,0,0|1,0,2]=4 31 B4R0.1 C[C@H](O)CO P6701 [1,0,0,0,0,0|1,0,2]=4 32 B4R0.1 C\C(N)=N\O H13104 [1,0,0,0,0,0|3,0,0]=4 33 B4R0.1 N=C(N)CF F14053 [1,0,0,0,0,0|3,0,0]=4 34 B4R0.1 N=C(N)CN A17678 [1,0,0,0,0,0|3,0,0]=4 35 B4R0.1 NC(=O)NO H13275 [1,0,0,0,0,0|3,0,0]=4 36 B6R0.1 C=CC(=O)CCC H17062 [0,1,0,0,0,0|1,0,1]=3 37 B6R0.1 CCCC(N)CO A18883 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.1 CCC\C(N)=N/O H14022 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.1 CCOC(=O)CN A14488 [0,1,0,0,0,0|0,1,0]=2 40 B6R0.1 CCO\C(C)=N/O H17707 [0,1,0,0,0,0|0,1,1]=3 41 B6R0.1 CNCC(=O)OC M5408 [0,1,0,0,0,0|2,0,0]=3 42 B6R0.1 [C-]#[N+]CC(=O)OC M14376 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.2 C(C(=O)O)N(C)C D18801 [0,1,0,0,0,0|3,0,0]=4 44 B6R0.2 CC(C)=CC(=O)O D18784 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.2 CC(C)CC(=N)N M13844 [0,1,0,0,0,0|3,0,0]=4 46 B6R0.3 CCC(C)C(=N)N M13845 [0,1,0,0,0,0|3,0,0]=4 47 B6R0.3 CCC(N)C(=O)O A2780 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.3 CC[C@H](N)C(=O)O H17729 [0,1,0,0,0,0|2,0,0]=3 49 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,1,0,0,0,0|2,0,0]=3 50 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,1,0,0,0,0|2,0,0]=3 51 B6R0.3 NCC(N)C(=O)O D14331 [0,1,0,0,0,0|3,0,0]=4 52 B6R0.3 NCC(N)C(=O)O D14332 [0,1,0,0,0,0|3,0,0]=4 53 B6R0.3 NC[C@H](N)C(=O)O A18206 [0,1,0,0,0,0|3,0,0]=4 54 B6R0.3 NC[C@H](O)C(=O)O I4023 [0,1,0,0,0,0|3,0,0]=4 55 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,1,0,0,0,0|3,0,0]=4 56 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,1,0,0,0,0|3,0,0]=4 57 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,1,0,0,0,0|3,0,0]=4 58 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,1,0,0,0,0|3,0,0]=4 59 B6R0.3 N[C@H](CO)C(=O)O S5985 [0,1,0,0,0,0|3,0,0]=4 60 B6R0.3 N[C@H](CS)C(=O)O C6089 [0,1,0,0,0,0|3,0,0]=4 61 B6R0.4 CCC#CC(C)O H5925 [0,1,0,0,0,0|1,0,2]=4 62 B6R0.4 CC\C=C\C(=N)N P16911 [0,1,0,0,0,0|3,0,0]=4 63 B6R0.4 CN(C)CCCN D2364 [0,1,0,0,0,0|3,0,0]=4 64 B6R0.4 COCCC(=N)N M13848 [0,1,0,0,0,0|3,0,0]=4 65 B6R0.4 N=C(N)NCCS M17502 [0,1,0,0,0,0|3,0,0]=4 66 B6R0.4 NCCCC(=O)O A19243 [0,1,0,0,0,0|2,0,0]=3 67 B6R0.4 O=C(Cl)CCCCl C18875 [0,1,0,0,0,0|2,0,0]=3 68 B6R0.4 O=C([O-])CNCO S17161 [0,1,0,0,0,0|3,0,0]=4 69 B6R1.2 CC1=NC=CS1 M17737 [0,0,0,1,0,0|1,0,2]=4 70 B6R1.2 C[C@@H]1CCCN1 M7218 [0,0,0,1,0,0|2,0,1]=4 71 B6R1.2 C[C@H]1CCCN1 M3036 [0,0,0,1,0,0|2,0,1]=4 72 B6R1.2 NC1=NCCS1 A5327 [0,0,0,1,0,0|2,0,0]=3 73 B6R1.2 NC1=NCCS1 E5676 [0,0,0,1,0,0|2,0,0]=3 74 B6R1.2 O=C1C=CCC1 C18886 [0,0,0,1,0,0|1,0,1]=3 75 B6R1.2 O=C1CCSC1 T11319 [0,0,0,1,0,0|2,0,0]=3 76 B6R1.2 O=C1CC[NH2+]N1 P12961 [0,0,0,1,0,0|2,0,0]=3 77 B6R1.2 O=C1NCCO1 O11604 [0,0,0,1,0,0|1,1,0]=3 78 B6R1.11 CC(=O)C1CC1 C0960 [0,0,0,1,0,0|1,0,0]=2 79 B6R1.11 O=C(O)C1CC1 C1203 [0,0,0,1,0,0|2,0,0]=3 80 B3R0.2 CC(=N)N A12781 [2,0,0,0,0,0|2,0,0]=4 81 B5R0.3 C=C(CCl)CCl C19303 [1,1,0,0,0,0|2,0,0]=4 82 B5R0.3 COC(=O)CN G18901 [1,1,0,0,0,0|0,1,0]=3 83 B5R0.5 CC(=O)C(C)O A1243 [1,1,0,0,0,0|0,0,0]=2 84 B5R0.5 CC(Br)C(=O)O B18872 [1,1,0,0,0,0|1,0,0]=3 85 B5R0.5 CC(C)C(=N)N M12995 [1,1,0,0,0,0|2,0,0]=4 86 B5R0.5 CC(C)C(N)=O I11048 [1,1,0,0,0,0|1,0,0]=3 87 B5R0.5 CC(Cl)C(=O)Cl C18873 [1,1,0,0,0,0|1,0,0]=3 88 B5R0.5 CC(O)C(=N)N H13779 [1,1,0,0,0,0|2,0,0]=4 89 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [1,1,0,0,0,0|1,0,0]=3 90 B5R0.5 C[C@@H](N)C(=O)O A6086 [1,1,0,0,0,0|1,0,0]=3 91 B5R0.5 C[C@@H](O)C(=N)N H16733 [1,1,0,0,0,0|2,0,0]=4 92 B5R0.5 C[C@H](Cl)C(=O)O C4804 [1,1,0,0,0,0|1,0,0]=3 93 B5R0.5 C[C@H](N)C(N)=O A6327 [1,1,0,0,0,0|1,0,0]=3 94 B5R0.5 O=C([O-])C(Cl)Cl S19114 [1,1,0,0,0,0|2,0,0]=4 95 B5R0.2 CNCCCN M14932 [1,1,0,0,0,0|2,0,0]=4 96 B7R0.2 CCC(N)CC(=O)O A14449 [0,2,0,0,0,0|2,0,0]=4 97 B7R0.2 CCC(N)CC(=O)O A18198 [0,2,0,0,0,0|2,0,0]=4 98 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,2,0,0,0,0|2,0,0]=4 99 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,2,0,0,0,0|2,0,0]=4 100 B7R0.2 COC(=O)\C=C(\C)N A18843 [0,2,0,0,0,0|1,0,1]=4 101 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,2,0,0,0,0|2,0,0]=4 102 B7R0.2 N[C@H](CO)CC(=O)O A12916 [0,2,0,0,0,0|2,0,0]=4 103 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,2,0,0,0,0|2,0,0]=4 104 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,2,0,0,0,0|2,0,0]=4 105 B7R0.3 COC(=O)\C=C\CBr M1565 [0,2,0,0,0,0|1,0,1]=4 106 B7R0.5 CCCC(N)C(=O)O N4933 [0,2,0,0,0,0|2,0,0]=4 107 B7R0.5 CCC[C@@H](N)C(=O)O N11127 [0,2,0,0,0,0|2,0,0]=4 108 B7R0.5 CCC[C@H](N)C(=O)O N11126 [0,2,0,0,0,0|2,0,0]=4 109 B7R0.5 CCC[C@H](N)C(=O)O N11126 [0,2,0,0,0,0|2,0,0]=4 110 B7R0.5 CCOC(=O)C(F)Br E1920 [0,2,0,0,0,0|0,1,0]=3 111 B7R0.5 CCOC(=O)C(F)F E5215 [0,2,0,0,0,0|0,1,0]=3 112 B7R0.5 NCCC(N)C(=O)O D14772 [0,2,0,0,0,0|2,0,0]=4 113 B7R0.5 NCCC(O)C(=O)O H6206 [0,2,0,0,0,0|2,0,0]=4 114 B7R0.5 NCCC(O)C(=O)O H6206 [0,2,0,0,0,0|2,0,0]=4 115 B7R0.5 NCC[C@H](O)C(=O)O A7207 [0,2,0,0,0,0|2,0,0]=4 116 B7R0.5 N[C@@H](CCO)C(=O)O H5147 [0,2,0,0,0,0|2,0,0]=4 117 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,2,0,0,0,0|2,0,0]=4 118 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,2,0,0,0,0|2,0,0]=4 119 B7R0.5 [NH3+]C(CCBr)C(=O)O A12763 [0,2,0,0,0,0|2,0,0]=4 120 B7R0.7 COCC(=O)COC D12730 [0,2,0,0,0,0|2,0,0]=4 121 B7R0.7 [C-]#[N+]CC(=O)OCC E14341 [0,2,0,0,0,0|0,1,0]=3 122 B7R0.10 COC(=O)[C@@H](N)CS C7887 [0,2,0,0,0,0|2,0,0]=4 123 B7R0.9 CC(C)(C)CC(=O)O B0283 [0,2,0,0,0,0|2,0,0]=4 124 B7R0.9 CC(C)(C)OC(N)=O B14424 [0,2,0,0,0,0|1,1,0]=4 125 B7R0.9 CC(C)(N)CC(=O)O A17650 [0,2,0,0,0,0|2,0,0]=4 126 B7R0.16 CC(C)[C@@H](Br)C(=O)O B8237 [0,2,0,0,0,0|2,0,0]=4 127 B7R0.16 CC(C)[C@@H](N)C(=O)O V6098 [0,2,0,0,0,0|2,0,0]=4 128 B7R0.16 CC(C)[C@H](Br)C(=O)O B8238 [0,2,0,0,0,0|2,0,0]=4 129 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [0,2,0,0,0,0|2,0,0]=4 130 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,2,0,0,0,0|2,0,0]=4 131 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,2,0,0,0,0|2,0,0]=4 132 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,2,0,0,0,0|2,0,0]=4 133 B7R0.13 CCC(C)(O)C(=O)O H0152 [0,2,0,0,0,0|2,0,0]=4 134 B7R0.13 CC[C@@](C)(N)C(=O)O A16690 [0,2,0,0,0,0|2,0,0]=4 135 B7R0.4 CC(=O)CCCCCl C18888 [0,2,0,0,0,0|1,0,0]=3 136 B7R0.4 O=C(Cl)CCCCBr B9001 [0,2,0,0,0,0|2,0,0]=4 137 B7R0.6 C(NC(C)=O)C(=O)O A1250 [0,2,0,0,0,0|1,0,1]=4 138 B7R0.6 CC(=O)CNC(C)=O O12675 [0,2,0,0,0,0|1,0,0]=3 139 B7R0.8 CC(C)(C)SCCN B7817 [0,2,0,0,0,0|1,0,1]=4 140 B5R1.2 ClC1CCC1 C18781 [1,0,0,1,0,0|1,0,1]=4 141 B5R1.2 NC1CCC1 A18148 [1,0,0,1,0,0|1,0,1]=4 142 B5R1.2 O=C1CCC1 C17719 [1,0,0,1,0,0|0,0,0]=2 143 B5R1.2 O=C1CCN1 A18280 [1,0,0,1,0,0|1,0,0]=3 144 B5R1.2 O=C1COC1 O19064 [1,0,0,1,0,0|1,0,0]=3 145 B5R1.4 CC1OC1C E1498 [1,0,0,1,0,0|0,0,2]=4 146 B5R1.1 C1=CCNC1 P12964 [1,0,0,1,0,0|2,0,0]=4 147 B7R1.2 CC1=CC=C(C)S1 P14109 [0,1,0,1,0,0|1,0,1]=4 148 B7R1.2 O=C1CCC(=O)C1 C13983 [0,1,0,1,0,0|1,0,1]=4 149 B7R1.2 O=C1CSC(=O)N1 T0472 [0,1,0,1,0,0|1,0,1]=4 150 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [0,1,0,1,0,0|0,1,0]=3 151 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,1,0,0|1,0,0]=3 152 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,1,0,0|1,0,0]=3 153 B7R1.2 O=C1C[C@H](O)CO1 H2611 [0,1,0,1,0,0|0,1,0]=3 154 B7R1.3 O=C1C=CCCC1 C17765 [0,1,0,1,0,0|1,0,0]=3 155 B7R1.3 O=C1CCNCC1 P3649 [0,1,0,1,0,0|1,0,0]=3 156 B7R1.3 O=C1CCNCC1 P7276 [0,1,0,1,0,0|1,0,0]=3 157 B7R1.3 O=C1CCOCC1 T11055 [0,1,0,1,0,0|1,0,0]=3 158 B7R1.3 O=C1CNCCN1 P12440 [0,1,0,1,0,0|1,0,0]=3 159 B7R1.4 C=C1CCOC1=O M11697 [0,1,0,1,0,0|0,1,1]=4 160 B7R1.4 CC1OCCC1=O M5424 [0,1,0,1,0,0|0,1,1]=4 161 B7R1.4 CN1CCN=C1S M3268 [0,1,0,1,0,0|1,1,0]=4 162 B7R1.4 N[C@@H]1CONC1=O C5656 [0,1,0,1,0,0|2,0,0]=4 163 B7R1.4 O=C1OCCC1Br B11067 [0,1,0,1,0,0|0,1,0]=3 164 B7R1.20 O=C(O)CC1CC1 C2235 [0,1,0,1,0,0|2,0,0]=4 165 B7R1.18 O=C(O)C1CCN1 A19377 [0,1,0,1,0,0|2,0,0]=4 166 B7R1.18 O=C(O)C1CNC1 A18761 [0,1,0,1,0,0|2,0,0]=4 167 B7R1.18 O=C(O)C1CNC1 A3585 [0,1,0,1,0,0|2,0,0]=4 168 B7R1.18 O=C(O)C1CNC1 A3585 [0,1,0,1,0,0|2,0,0]=4 169 B7R1.18 O=C(O)[C@@H]1CCN1 A17680 [0,1,0,1,0,0|2,0,0]=4 170 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [0,1,0,1,0,0|2,0,0]=4 171 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [0,1,0,1,0,0|2,0,0]=4 172 B7R1.18 O=C(O)[C@H]1CCN1 A7252 [0,1,0,1,0,0|2,0,0]=4 173 B7R1.19 NC(=O)C1(N)CC1 A19227 [0,1,0,1,0,0|2,0,0]=4 174 B7R1.19 NC1(C(=O)O)CC1 A12552 [0,1,0,1,0,0|2,0,0]=4