0 B5R0.1 CCCC(=O)O B18853 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.1 CCC[C@H](C)O P4807 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.1 COC[C@@H](C)O M5850 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.1 COC[C@H](C)O M5856 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.1 C\C(I)=C\CI D16723 [0,0,0,0,0,0|2,0,2]=4 5 B4R0.1 CC(=O)NO A3293 [1,0,0,0,0,0|2,0,1]=4 6 B4R0.1 CCC(=N)N P12993 [1,0,0,0,0,0|2,0,1]=4 7 B4R0.1 CC[C@@H](C)O B4806 [1,0,0,0,0,0|1,0,0]=2 8 B4R0.1 CC[C@H](C)O B4805 [1,0,0,0,0,0|1,0,0]=2 9 B4R0.1 C[C@@H](Cl)CO C4812 [1,0,0,0,0,0|1,0,0]=2 10 B4R0.1 C[C@@H](N)CN D1041 [1,0,0,0,0,0|2,0,0]=3 11 B4R0.1 C[C@@H](N)CN D7317 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.1 C[C@@H](N)CO A1425 [1,0,0,0,0,0|1,0,0]=2 13 B4R0.1 C[C@@H](O)CCl C4810 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.1 C[C@@H](O)CCl C4810 [1,0,0,0,0,0|2,0,0]=3 15 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|2,0,0]=3 16 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|1,0,0]=2 18 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|1,0,0]=2 19 B4R0.1 C[C@H](Cl)CO C4811 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|1,0,0]=2 21 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|1,0,0]=2 22 B4R0.1 C[C@H](O)CCl C4809 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.1 C[C@H](O)CCl C4809 [1,0,0,0,0,0|2,0,0]=3 24 B4R0.1 C[C@H](O)CN A5854 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.1 C[C@H](O)CO P6701 [1,0,0,0,0,0|1,0,0]=2 26 B4R0.1 C\C(N)=N\O H13104 [1,0,0,0,0,0|2,0,1]=4 27 B4R0.2 BrCCCBr D18864 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.2 NCCCCl C18780 [1,0,0,0,0,0|2,0,0]=3 29 B4R0.2 NCCCO A18882 [1,0,0,0,0,0|1,0,0]=2 30 B4R0.2 NNCCO H13045 [1,0,0,0,0,0|2,0,0]=3 31 B6R0.1 C=CC(O)CCN A15818 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.1 CCCC(N)CO A18883 [0,1,0,0,0,0|2,0,0]=3 33 B6R0.1 COCC(N)CO A15709 [0,1,0,0,0,0|3,0,0]=4 34 B6R0.1 COCC(O)CN A13295 [0,1,0,0,0,0|3,0,0]=4 35 B6R0.1 COC[C@H](O)CN A15357 [0,1,0,0,0,0|3,0,0]=4 36 B6R0.1 N#CC[C@@H](O)CCl C4765 [0,1,0,0,0,0|2,0,1]=4 37 B6R0.1 N#CC[C@H](O)CCl C4764 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.1 N\C(CCO)=N/O D13760 [0,1,0,0,0,0|2,0,1]=4 39 B6R0.1 OCC[C@@H](O)CO B7203 [0,1,0,0,0,0|1,0,0]=2 40 B6R0.2 C(C(=O)O)N(C)C D18801 [0,1,0,0,0,0|1,0,1]=3 41 B6R0.2 CC(C)=CC(=O)O D18784 [0,1,0,0,0,0|0,0,3]=4 42 B6R0.2 CC(C)CC(=N)N M13844 [0,1,0,0,0,0|1,0,1]=3 43 B6R0.3 CC(C)[C@@H](N)CO A5893 [0,1,0,0,0,0|0,0,0]=1 44 B6R0.3 CC(C)[C@H](N)CO V2118 [0,1,0,0,0,0|0,0,0]=1 45 B6R0.3 CC(C)[C@H](N)CO V2118 [0,1,0,0,0,0|0,0,0]=1 46 B6R0.3 CC(C)\C(N)=N\O H12994 [0,1,0,0,0,0|1,0,1]=3 47 B6R0.3 CC(O)\C(N)=N/O D13759 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.3 CN(C)\C(N)=N/O A12817 [0,1,0,0,0,0|2,0,1]=4 49 B6R0.3 N[C@H](CO)C(=O)O S5985 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.4 CCC#CC(C)O H5925 [0,1,0,0,0,0|2,0,1]=4 51 B6R0.4 CN(C)CCCN D2364 [0,1,0,0,0,0|2,0,0]=3 52 B6R0.4 COCCC(=N)N M13848 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.4 O=C([O-])CNCO S17161 [0,1,0,0,0,0|2,0,1]=4 54 B6R0.5 FC(F)(F)CCI I5274 [0,1,0,0,0,0|3,0,0]=4 55 B6R1.2 CC1CCNC1 M17094 [0,0,0,1,0,0|1,0,0]=2 56 B6R1.2 C[C@@H]1CCCN1 M7218 [0,0,0,1,0,0|2,0,0]=3 57 B6R1.2 C[C@H]1CCCN1 M3036 [0,0,0,1,0,0|2,0,0]=3 58 B6R1.2 F[C@H]1CCNC1 F12344 [0,0,0,1,0,0|2,0,0]=3 59 B6R1.2 N[C@@H]1CCNC1 A13883 [0,0,0,1,0,0|2,0,0]=3 60 B6R1.2 N[C@@H]1CCNC1 P6035 [0,0,0,1,0,0|2,0,0]=3 61 B6R1.2 N[C@H]1CCNC1 A6036 [0,0,0,1,0,0|2,0,0]=3 62 B6R1.2 N[C@H]1CCOC1 A19174 [0,0,0,1,0,0|1,0,0]=2 63 B6R1.2 O=C1CCSC1 T11319 [0,0,0,1,0,0|1,1,1]=4 64 B6R1.2 O[C@@H]1CCNC1 P4795 [0,0,0,1,0,0|2,0,0]=3 65 B6R1.2 O[C@@H]1CCNC1 P4796 [0,0,0,1,0,0|2,0,0]=3 66 B6R1.2 O[C@@H]1CCOC1 H7200 [0,0,0,1,0,0|1,0,0]=2 67 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,1,0,0|2,0,0]=3 68 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,1,0,0|2,0,0]=3 69 B6R1.2 O[C@H]1CCNC1 P6678 [0,0,0,1,0,0|2,0,0]=3 70 B6R1.2 O[C@H]1CCOC1 H2612 [0,0,0,1,0,0|1,0,0]=2 71 B6R1.3 NCCC1CC1 C14004 [0,0,0,1,0,0|1,0,0]=2 72 B6R1.3 NOCC1CC1 C2245 [0,0,0,1,0,0|2,0,0]=3 73 B6R1.10 CC1(C)COC1 D12729 [0,0,0,1,0,0|2,0,0]=3 74 B6R1.11 CC(=O)C1CC1 C0960 [0,0,0,1,0,0|2,0,1]=4 75 B5R0.3 C=C[C@H](N)CO A18275 [1,1,0,0,0,0|1,0,1]=4 76 B5R0.3 CC(CN)CO A15437 [1,1,0,0,0,0|0,0,0]=2 77 B5R0.3 ClCC(Br)CBr D10531 [1,1,0,0,0,0|2,0,0]=4 78 B5R0.3 NC[C@@H](O)CO A4797 [1,1,0,0,0,0|1,0,0]=3 79 B5R0.3 NC[C@H](O)CO P6783 [1,1,0,0,0,0|1,0,0]=3 80 B5R0.3 NC[C@H](O)CO P6783 [1,1,0,0,0,0|1,0,0]=3 81 B5R0.3 OC[C@@H](O)CCl C4763 [1,1,0,0,0,0|1,0,0]=3 82 B5R0.3 OC[C@@H](O)CCl C4763 [1,1,0,0,0,0|1,0,0]=3 83 B5R0.3 OC[C@H](O)CCl C4762 [1,1,0,0,0,0|1,0,0]=3 84 B5R0.3 OC[C@H](O)CCl C4762 [1,1,0,0,0,0|1,0,0]=3 85 B5R0.4 C[Si](C)(C)CCl C16837 [1,1,0,0,0,0|1,1,0]=4 86 B5R0.5 CC(=O)C(C)O A1243 [1,1,0,0,0,0|1,0,1]=4 87 B5R0.5 CC(Br)C(=O)O B18872 [1,1,0,0,0,0|1,0,1]=4 88 B5R0.5 CC(C)C(=N)N M12995 [1,1,0,0,0,0|1,0,1]=4 89 B5R0.5 CC(C)C(N)=O I11048 [1,1,0,0,0,0|0,0,2]=4 90 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [1,1,0,0,0,0|1,0,1]=4 91 B5R0.5 C[C@@H](N)C(=O)O A6086 [1,1,0,0,0,0|1,0,1]=4 92 B5R0.5 C[C@H](Cl)C(=O)O C4804 [1,1,0,0,0,0|1,0,1]=4 93 B5R0.2 CNCCCN M14932 [1,1,0,0,0,0|1,0,0]=3 94 B5R0.2 NCCCCO A18122 [1,1,0,0,0,0|0,0,0]=2 95 B5R0.2 OCCCCBr B18469 [1,1,0,0,0,0|0,0,0]=2 96 B7R0.2 CC(C)C[C@H](N)CO L2031 [0,2,0,0,0,0|0,0,0]=2 97 B7R0.2 CCC(N)CC(=O)O A14449 [0,2,0,0,0,0|1,0,1]=4 98 B7R0.2 CCC(N)CC(=O)O A18198 [0,2,0,0,0,0|1,0,1]=4 99 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,2,0,0,0,0|1,0,1]=4 100 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,2,0,0,0,0|0,0,1]=3 101 B7R0.2 CN(C)C\C(N)=N/O D13680 [0,2,0,0,0,0|1,0,1]=4 102 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,2,0,0,0,0|1,0,1]=4 103 B7R0.2 N[C@H](CO)CC(=O)O A12916 [0,2,0,0,0,0|1,0,1]=4 104 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,2,0,0,0,0|1,0,1]=4 105 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,2,0,0,0,0|1,0,1]=4 106 B7R0.3 C=CCCC(O)CN A13885 [0,2,0,0,0,0|2,0,0]=4 107 B7R0.3 CCCCC(O)CN A13447 [0,2,0,0,0,0|2,0,0]=4 108 B7R0.3 CCOCC(O)CN A15120 [0,2,0,0,0,0|2,0,0]=4 109 B7R0.3 CSCC[C@@H](N)CO M6155 [0,2,0,0,0,0|1,1,0]=4 110 B7R0.3 CSCC[C@H](N)CO M6160 [0,2,0,0,0,0|1,1,0]=4 111 B7R0.5 N[C@@H](CCO)C(=O)O H5147 [0,2,0,0,0,0|1,0,1]=4 112 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,2,0,0,0,0|1,0,1]=4 113 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,2,0,0,0,0|1,0,1]=4 114 B7R0.7 CN(CCCl)CCCl M19067 [0,2,0,0,0,0|2,0,0]=4 115 B7R0.10 CC(CCl)\C(N)=N/O C13725 [0,2,0,0,0,0|1,0,1]=4 116 B7R0.10 OCC(Br)C(Br)CO D1412 [0,2,0,0,0,0|1,0,0]=3 117 B7R0.10 OC[C@H](O)[C@H](O)CO E19244 [0,2,0,0,0,0|1,0,0]=3 118 B7R0.9 CC(C)(C)CC(=O)O B0283 [0,2,0,0,0,0|0,0,1]=3 119 B7R0.9 CC(C)(N)CC(=O)O A17650 [0,2,0,0,0,0|0,0,1]=3 120 B7R0.16 CC(C)[C@@H](Br)C(=O)O B8237 [0,2,0,0,0,0|0,0,1]=3 121 B7R0.16 CC(C)[C@@H](N)C(=O)O V6098 [0,2,0,0,0,0|0,0,1]=3 122 B7R0.16 CC(C)[C@H](Br)C(=O)O B8238 [0,2,0,0,0,0|0,0,1]=3 123 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [0,2,0,0,0,0|0,0,1]=3 124 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,2,0,0,0,0|1,0,1]=4 125 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,2,0,0,0,0|1,0,1]=4 126 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,2,0,0,0,0|1,0,1]=4 127 B7R0.14 CC(C)(C)C(O)CN A14344 [0,2,0,0,0,0|1,0,0]=3 128 B7R0.14 CC(C)(C)\C(N)=N\O H12996 [0,2,0,0,0,0|1,0,1]=4 129 B7R0.6 CN(C)CCC(=N)N D13681 [0,2,0,0,0,0|2,0,0]=4 130 B7R0.6 C[C@H](O)CC[C@H](C)O H5146 [0,2,0,0,0,0|1,0,0]=3 131 B7R0.8 CC(C)(C)SCCN B7817 [0,2,0,0,0,0|1,0,0]=3 132 B5R1.2 ClC1CCC1 C18781 [1,0,0,1,0,0|1,0,0]=3 133 B5R1.2 FC1CNC1 F12347 [1,0,0,1,0,0|2,0,0]=4 134 B5R1.2 FC1CNC1 F12347 [1,0,0,1,0,0|2,0,0]=4 135 B5R1.2 NC1CCC1 A18148 [1,0,0,1,0,0|1,0,0]=3 136 B5R1.2 NC1CNC1 A13816 [1,0,0,1,0,0|2,0,0]=4 137 B5R1.2 O=C1CCC1 C17719 [1,0,0,1,0,0|1,0,1]=4 138 B5R1.2 O=C1COC1 O19064 [1,0,0,1,0,0|1,0,1]=4 139 B5R1.2 OC1CNC1 H11075 [1,0,0,1,0,0|2,0,0]=4 140 B5R1.3 BrCC1CC1 C1292 [1,0,0,1,0,0|1,0,0]=3 141 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|2,0,0]=4 142 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|2,0,0]=4 143 B5R1.3 ClC[C@H]1CO1 E4754 [1,0,0,1,0,0|2,0,0]=4 144 B5R1.3 N#CC1CC1 C0232 [1,0,0,1,0,0|1,0,1]=4 145 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|1,0,0]=3 146 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|1,0,0]=3 147 B5R1.3 OC[C@@H]1CO1 G4757 [1,0,0,1,0,0|1,0,0]=3 148 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|1,0,0]=3 149 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|1,0,0]=3 150 B5R1.4 CC1OC1C E1498 [1,0,0,1,0,0|1,0,0]=3 151 B7R1.1 BrCC1CCCC1 B18461 [0,1,0,1,0,0|1,0,0]=3 152 B7R1.1 CCC1CCCN1 E15991 [0,1,0,1,0,0|2,0,0]=4 153 B7R1.1 NCC1CCNC1 P13897 [0,1,0,1,0,0|1,0,0]=3 154 B7R1.1 NC[C@H]1CCCO1 T11002 [0,1,0,1,0,0|2,0,0]=4 155 B7R1.1 OC[C@@H]1CCCN1 P2200 [0,1,0,1,0,0|2,0,0]=4 156 B7R1.1 OC[C@H]1CCCN1 P6137 [0,1,0,1,0,0|2,0,0]=4 157 B7R1.1 OC[C@H]1CCCN1 P6137 [0,1,0,1,0,0|2,0,0]=4 158 B7R1.2 CN1CCC(O)C1 P6737 [0,1,0,1,0,0|1,0,0]=3 159 B7R1.2 CN1CC[C@H](O)C1 M19385 [0,1,0,1,0,0|1,0,0]=3 160 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [0,1,0,1,0,0|1,0,1]=4 161 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,1,0,0|1,0,1]=4 162 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,1,0,0|1,0,1]=4 163 B7R1.2 O=C1C[C@H](O)CO1 H2611 [0,1,0,1,0,0|1,0,1]=4 164 B7R1.2 OC1CCC(O)C1 C18885 [0,1,0,1,0,0|1,0,0]=3 165 B7R1.3 BrC1CCCCN1 B7610 [0,1,0,1,0,0|2,0,0]=4 166 B7R1.3 BrC1CCCNC1 B7611 [0,1,0,1,0,0|2,0,0]=4 167 B7R1.3 CC1CCCCN1 M6451 [0,1,0,1,0,0|1,0,0]=3 168 B7R1.3 CC1CCCNC1 P3032 [0,1,0,1,0,0|1,0,0]=3 169 B7R1.3 CC1CCNCC1 M11273 [0,1,0,1,0,0|1,0,0]=3 170 B7R1.3 CN1CCCCC1 M3042 [0,1,0,1,0,0|2,0,0]=4 171 B7R1.3 CN1CCNCC1 M12431 [0,1,0,1,0,0|2,0,0]=4 172 B7R1.3 CN1CCOCC1 C2066 [0,1,0,1,0,0|1,0,0]=3 173 B7R1.3 C[C@@H]1CNCCN1 R6055 [0,1,0,1,0,0|1,0,0]=3 174 B7R1.3 C[C@H]1CCCCN1 M3041 [0,1,0,1,0,0|1,0,0]=3 175 B7R1.3 ClC1CCNCC1 C7399 [0,1,0,1,0,0|2,0,0]=4 176 B7R1.3 FC1CCNCC1 F12346 [0,1,0,1,0,0|2,0,0]=4 177 B7R1.3 NC1CCCNC1 A11018 [0,1,0,1,0,0|2,0,0]=4 178 B7R1.3 NC1CCCNC1 P19410 [0,1,0,1,0,0|2,0,0]=4 179 B7R1.3 NC1CCCNC1 P7273 [0,1,0,1,0,0|2,0,0]=4 180 B7R1.3 NC1CCNCC1 A2317 [0,1,0,1,0,0|2,0,0]=4 181 B7R1.3 NC1CCNCC1 A8187 [0,1,0,1,0,0|2,0,0]=4 182 B7R1.3 NC1CCOCC1 A16695 [0,1,0,1,0,0|1,0,0]=3 183 B7R1.3 NC1CCOCC1 T11516 [0,1,0,1,0,0|1,0,0]=3 184 B7R1.3 N[C@@H]1CCCNC1 A3658 [0,1,0,1,0,0|2,0,0]=4 185 B7R1.3 N[C@H]1CCCNC1 A11799 [0,1,0,1,0,0|2,0,0]=4 186 B7R1.3 O=C1CCOCC1 T11055 [0,1,0,1,0,0|1,0,1]=4 187 B7R1.3 OC1CCCNC1 H6045 [0,1,0,1,0,0|2,0,0]=4 188 B7R1.3 OC1CCCNC1 P11038 [0,1,0,1,0,0|2,0,0]=4 189 B7R1.3 OC1CCNCC1 H0402 [0,1,0,1,0,0|2,0,0]=4 190 B7R1.3 OC1CCNCC1 H0402 [0,1,0,1,0,0|2,0,0]=4 191 B7R1.3 OC1CCNCC1 H5175 [0,1,0,1,0,0|2,0,0]=4 192 B7R1.3 O[C@@H]1CCCNC1 R6046 [0,1,0,1,0,0|2,0,0]=4 193 B7R1.3 O[C@@H]1CCCNC1 R6046 [0,1,0,1,0,0|2,0,0]=4 194 B7R1.3 O[C@H]1CCCNC1 P3031 [0,1,0,1,0,0|2,0,0]=4 195 B7R1.4 CC1OCCC1=O M5424 [0,1,0,1,0,0|1,0,1]=4 196 B7R1.4 CC1OCCC1S T12619 [0,1,0,1,0,0|1,0,0]=3 197 B7R1.4 N[C@@H]1CCC[C@H]1O A4082 [0,1,0,1,0,0|2,0,0]=4 198 B7R1.4 N[C@@H]1CCC[C@H]1O A4082 [0,1,0,1,0,0|2,0,0]=4 199 B7R1.4 N[C@H]1CCC[C@@H]1O A13715 [0,1,0,1,0,0|2,0,0]=4 200 B7R1.4 N[C@H]1COC[C@@H]1O A15394 [0,1,0,1,0,0|1,0,0]=3 201 B7R1.4 O=C1OCCC1Br B11067 [0,1,0,1,0,0|1,0,1]=4 202 B7R1.22 N\C(=N/O)C1CC1 H13012 [0,1,0,1,0,0|1,0,1]=4 203 B7R1.25 NC1(CO)CCC1 A18988 [0,1,0,1,0,0|2,0,0]=4 204 B7R1.25 NCC1(O)CCC1 A18983 [0,1,0,1,0,0|2,0,0]=4 205 B7R1.25 NCC1(O)CCC1 A18983 [0,1,0,1,0,0|2,0,0]=4 206 B7R1.20 O=C(O)CC1CC1 C2235 [0,1,0,1,0,0|0,0,1]=3 207 B7R1.23 CC1(C)CC1C#N D2246 [0,1,0,1,0,0|1,0,0]=3 208 B7R1.23 CC1(C)OC1C#N D16861 [0,1,0,1,0,0|1,0,1]=4