0 B5R0.1 CCCC(=O)O B18853 [0,0,0,0,0,0|1,1,1]=3 1 B5R0.1 CCC[C@H](C)O P4807 [0,0,0,0,0,0|0,1,0]=1 2 B5R0.1 CNCC(=O)O S18803 [0,0,0,0,0,0|2,1,1]=4 3 B5R0.1 COCC(=N)N M13846 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.1 COC[C@@H](C)O M5850 [0,0,0,0,0,0|1,1,0]=2 5 B5R0.1 COC[C@H](C)O M5856 [0,0,0,0,0,0|1,1,0]=2 6 B5R0.1 CSCC(=N)N M13847 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.1 C\C(I)=C\CI D16723 [0,0,0,0,0,0|2,0,2]=4 8 B4R0.1 CCC(=N)N P12993 [1,0,0,0,0,0|2,0,1]=4 9 B4R0.1 CC[C@@H](C)O B4806 [1,0,0,0,0,0|0,1,0]=2 10 B4R0.1 CC[C@H](C)O B4805 [1,0,0,0,0,0|0,1,0]=2 11 B4R0.1 C[C@@H](Cl)CO C4812 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.1 C[C@@H](N)CN D1041 [1,0,0,0,0,0|2,0,0]=3 13 B4R0.1 C[C@@H](N)CN D7317 [1,0,0,0,0,0|2,0,0]=3 14 B4R0.1 C[C@@H](N)CO A1425 [1,0,0,0,0,0|2,0,0]=3 15 B4R0.1 C[C@@H](O)CCl C4810 [1,0,0,0,0,0|1,1,0]=3 16 B4R0.1 C[C@@H](O)CCl C4810 [1,0,0,0,0,0|1,1,0]=3 17 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|1,1,0]=3 18 B4R0.1 C[C@@H](O)CN A6198 [1,0,0,0,0,0|1,1,0]=3 19 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|1,1,0]=3 20 B4R0.1 C[C@@H](O)CO P2644 [1,0,0,0,0,0|1,1,0]=3 21 B4R0.1 C[C@H](Cl)CO C4811 [1,0,0,0,0,0|2,0,0]=3 22 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.1 C[C@H](N)CO A5008 [1,0,0,0,0,0|2,0,0]=3 24 B4R0.1 C[C@H](O)CCl C4809 [1,0,0,0,0,0|1,1,0]=3 25 B4R0.1 C[C@H](O)CCl C4809 [1,0,0,0,0,0|1,1,0]=3 26 B4R0.1 C[C@H](O)CN A5854 [1,0,0,0,0,0|1,1,0]=3 27 B4R0.1 C[C@H](O)CO P6701 [1,0,0,0,0,0|1,1,0]=3 28 B4R0.2 BrCCCBr D18864 [1,0,0,0,0,0|2,0,0]=3 29 B4R0.2 NCCCCl C18780 [1,0,0,0,0,0|2,0,0]=3 30 B4R0.2 NCCCO A18882 [1,0,0,0,0,0|1,1,0]=3 31 B4R0.2 NNCCO H13045 [1,0,0,0,0,0|2,1,0]=4 32 B6R0.1 C=CC(=O)CCC H17062 [0,1,0,0,0,0|0,1,2]=4 33 B6R0.1 C=CC(O)CCN A15818 [0,1,0,0,0,0|1,1,1]=4 34 B6R0.1 CCCC(N)CO A18883 [0,1,0,0,0,0|1,0,0]=2 35 B6R0.1 CCC\C(N)=N/O H14022 [0,1,0,0,0,0|1,1,1]=4 36 B6R0.1 CCOC(=O)CN A14488 [0,1,0,0,0,0|1,1,1]=4 37 B6R0.1 CCO\C(C)=N/O H17707 [0,1,0,0,0,0|1,1,1]=4 38 B6R0.1 CNCC(=O)OC M5408 [0,1,0,0,0,0|1,1,1]=4 39 B6R0.1 COCC(N)CO A15709 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.1 COCC(O)CN A13295 [0,1,0,0,0,0|1,1,0]=3 41 B6R0.1 COC[C@H](O)CN A15357 [0,1,0,0,0,0|1,1,0]=3 42 B6R0.1 N#CC[C@@H](O)CCl C4765 [0,1,0,0,0,0|1,1,1]=4 43 B6R0.1 N#CC[C@H](O)CCl C4764 [0,1,0,0,0,0|1,1,1]=4 44 B6R0.1 OCC[C@@H](O)CO B7203 [0,1,0,0,0,0|1,1,0]=3 45 B6R0.2 CC(C)CC(=N)N M13844 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.3 CC(C)[C@@H](N)CO A5893 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.3 CC(C)[C@H](N)CO V2118 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.3 CC(C)[C@H](N)CO V2118 [0,1,0,0,0,0|2,0,0]=3 49 B6R0.3 CCC(C)C(=N)N M13845 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.3 CCC(N)C(=O)O A2780 [0,1,0,0,0,0|1,1,1]=4 51 B6R0.3 CC[C@H](N)C(=O)O H17729 [0,1,0,0,0,0|1,1,1]=4 52 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,1,0,0,0,0|1,1,1]=4 53 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,1,0,0,0,0|1,1,1]=4 54 B6R0.3 COC(=O)[C@H](C)Cl M7191 [0,1,0,0,0,0|2,0,1]=4 55 B6R0.4 CCC#CC(C)O H5925 [0,1,0,0,0,0|0,1,1]=3 56 B6R0.4 CCCCB(O)O B0514 [0,1,0,0,0,0|2,1,0]=4 57 B6R0.4 CN(C)CCCN D2364 [0,1,0,0,0,0|2,0,0]=3 58 B6R0.4 COCCC(=N)N M13848 [0,1,0,0,0,0|2,0,1]=4 59 B6R0.4 NCCCC(=O)O A19243 [0,1,0,0,0,0|1,1,1]=4 60 B6R0.4 O=C(Cl)CCCCl C18875 [0,1,0,0,0,0|1,1,1]=4 61 B6R0.5 FC(F)(F)CCI I5274 [0,1,0,0,0,0|3,0,0]=4 62 B6R1.2 CC1CCNC1 M17094 [0,0,0,1,0,0|2,0,0]=3 63 B6R1.2 C[C@@H]1CCCN1 M7218 [0,0,0,1,0,0|1,0,0]=2 64 B6R1.2 C[C@H]1CCCN1 M3036 [0,0,0,1,0,0|1,0,0]=2 65 B6R1.2 F[C@H]1CCNC1 F12344 [0,0,0,1,0,0|2,0,0]=3 66 B6R1.2 NC1=NCCS1 A5327 [0,0,0,1,0,0|2,0,1]=4 67 B6R1.2 NC1=NCCS1 E5676 [0,0,0,1,0,0|2,0,1]=4 68 B6R1.2 N[C@@H]1CCNC1 A13883 [0,0,0,1,0,0|2,0,0]=3 69 B6R1.2 N[C@@H]1CCNC1 P6035 [0,0,0,1,0,0|2,0,0]=3 70 B6R1.2 N[C@H]1CCNC1 A6036 [0,0,0,1,0,0|2,0,0]=3 71 B6R1.2 N[C@H]1CCOC1 A19174 [0,0,0,1,0,0|2,0,0]=3 72 B6R1.2 O=C1CCSC1 T11319 [0,0,0,1,0,0|1,1,1]=4 73 B6R1.2 O[C@@H]1CCNC1 P4795 [0,0,0,1,0,0|1,1,0]=3 74 B6R1.2 O[C@@H]1CCNC1 P4796 [0,0,0,1,0,0|1,1,0]=3 75 B6R1.2 O[C@@H]1CCOC1 H7200 [0,0,0,1,0,0|1,1,0]=3 76 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,1,0,0|1,1,0]=3 77 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,1,0,0|1,1,0]=3 78 B6R1.2 O[C@H]1CCNC1 P6678 [0,0,0,1,0,0|1,1,0]=3 79 B6R1.2 O[C@H]1CCOC1 H2612 [0,0,0,1,0,0|1,1,0]=3 80 B6R1.3 NCCC1CC1 C14004 [0,0,0,1,0,0|2,0,0]=3 81 B6R1.3 NOCC1CC1 C2245 [0,0,0,1,0,0|3,0,0]=4 82 B6R1.10 CC1(C)COC1 D12729 [0,0,0,1,0,0|2,0,0]=3 83 B6R1.11 CC(=O)C1CC1 C0960 [0,0,0,1,0,0|0,1,1]=3 84 B6R1.11 O=C(O)C1CC1 C1203 [0,0,0,1,0,0|1,1,1]=4 85 B5R0.3 CC(CN)CO A15437 [1,1,0,0,0,0|1,1,0]=4 86 B5R0.3 ClCC(Br)CBr D10531 [1,1,0,0,0,0|2,0,0]=4 87 B5R0.3 NC[C@@H](O)CO A4797 [1,1,0,0,0,0|1,1,0]=4 88 B5R0.3 NC[C@H](O)CO P6783 [1,1,0,0,0,0|1,1,0]=4 89 B5R0.3 NC[C@H](O)CO P6783 [1,1,0,0,0,0|1,1,0]=4 90 B5R0.3 OC[C@@H](O)CCl C4763 [1,1,0,0,0,0|1,1,0]=4 91 B5R0.3 OC[C@@H](O)CCl C4763 [1,1,0,0,0,0|1,1,0]=4 92 B5R0.3 OC[C@H](O)CCl C4762 [1,1,0,0,0,0|1,1,0]=4 93 B5R0.3 OC[C@H](O)CCl C4762 [1,1,0,0,0,0|1,1,0]=4 94 B5R0.5 CC(=O)C(C)O A1243 [1,1,0,0,0,0|0,1,1]=4 95 B5R0.2 CNCCCN M14932 [1,1,0,0,0,0|1,0,0]=3 96 B5R0.2 NCCCCO A18122 [1,1,0,0,0,0|0,1,0]=3 97 B5R0.2 OCCCCBr B18469 [1,1,0,0,0,0|0,1,0]=3 98 B7R0.2 CC(C)C[C@H](N)CO L2031 [0,2,0,0,0,0|1,0,0]=3 99 B7R0.3 C=CCCC(O)CN A13885 [0,2,0,0,0,0|0,1,1]=4 100 B7R0.3 CCCCC(O)CN A13447 [0,2,0,0,0,0|0,1,0]=3 101 B7R0.3 CCOCC(O)CN A15120 [0,2,0,0,0,0|0,1,0]=3 102 B7R0.3 CSCC[C@@H](N)CO M6155 [0,2,0,0,0,0|1,0,0]=3 103 B7R0.3 CSCC[C@H](N)CO M6160 [0,2,0,0,0,0|1,0,0]=3 104 B7R0.5 CCCC(N)C(=O)O N4933 [0,2,0,0,0,0|1,0,1]=4 105 B7R0.5 CCC[C@@H](N)C(=O)O N11127 [0,2,0,0,0,0|1,0,1]=4 106 B7R0.5 CCC[C@H](N)C(=O)O N11126 [0,2,0,0,0,0|1,0,1]=4 107 B7R0.5 CCC[C@H](N)C(=O)O N11126 [0,2,0,0,0,0|1,0,1]=4 108 B7R0.7 COCC(Cl)COC C16846 [0,2,0,0,0,0|2,0,0]=4 109 B7R0.7 COCC(N)COC A13333 [0,2,0,0,0,0|2,0,0]=4 110 B7R0.7 COCC(O)COC D12731 [0,2,0,0,0,0|1,1,0]=4 111 B7R0.10 OCC(Br)C(Br)CO D1412 [0,2,0,0,0,0|2,0,0]=4 112 B7R0.10 OC[C@H](O)[C@H](O)CO E19244 [0,2,0,0,0,0|1,1,0]=4 113 B7R0.14 CC(C)(C)C(O)CN A14344 [0,2,0,0,0,0|2,0,0]=4 114 B7R0.4 CC(=O)CCCCCl C18888 [0,2,0,0,0,0|0,1,1]=4 115 B7R0.6 C[C@H](O)CC[C@H](C)O H5146 [0,2,0,0,0,0|0,1,0]=3 116 B7R0.8 CC(C)(C)SCCN B7817 [0,2,0,0,0,0|2,0,0]=4 117 B5R1.2 ClC1CCC1 C18781 [1,0,0,1,0,0|1,0,0]=3 118 B5R1.2 FC1CNC1 F12347 [1,0,0,1,0,0|2,0,0]=4 119 B5R1.2 FC1CNC1 F12347 [1,0,0,1,0,0|2,0,0]=4 120 B5R1.2 NC1CCC1 A18148 [1,0,0,1,0,0|1,0,0]=3 121 B5R1.2 NC1CNC1 A13816 [1,0,0,1,0,0|2,0,0]=4 122 B5R1.2 O=C1CCC1 C17719 [1,0,0,1,0,0|0,1,1]=4 123 B5R1.2 OC1CNC1 H11075 [1,0,0,1,0,0|1,1,0]=4 124 B5R1.3 BrCC1CC1 C1292 [1,0,0,1,0,0|2,0,0]=4 125 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|1,1,0]=4 126 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|1,1,0]=4 127 B5R1.3 ClC[C@H]1CO1 E4754 [1,0,0,1,0,0|1,1,0]=4 128 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|2,0,0]=4 129 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|2,0,0]=4 130 B5R1.3 OC[C@@H]1CO1 G4757 [1,0,0,1,0,0|1,1,0]=4 131 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|1,1,0]=4 132 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|1,1,0]=4 133 B5R1.4 CC1OC1C E1498 [1,0,0,1,0,0|0,1,0]=3 134 B7R1.1 BrCC1CCCC1 B18461 [0,1,0,1,0,0|1,0,0]=3 135 B7R1.1 CCC1CCCN1 E15991 [0,1,0,1,0,0|1,0,0]=3 136 B7R1.1 NCC1CCNC1 P13897 [0,1,0,1,0,0|2,0,0]=4 137 B7R1.1 NC[C@H]1CCCO1 T11002 [0,1,0,1,0,0|0,1,0]=3 138 B7R1.1 OC[C@@H]1CCCN1 P2200 [0,1,0,1,0,0|1,0,0]=3 139 B7R1.1 OC[C@H]1CCCN1 P6137 [0,1,0,1,0,0|1,0,0]=3 140 B7R1.1 OC[C@H]1CCCN1 P6137 [0,1,0,1,0,0|1,0,0]=3 141 B7R1.2 CN1CCC(O)C1 P6737 [0,1,0,1,0,0|0,1,0]=3 142 B7R1.2 CN1CC[C@H](O)C1 M19385 [0,1,0,1,0,0|0,1,0]=3 143 B7R1.2 OC1CCC(O)C1 C18885 [0,1,0,1,0,0|0,1,0]=3 144 B7R1.3 BrC1CCCCN1 B7610 [0,1,0,1,0,0|1,0,0]=3 145 B7R1.3 BrC1CCCNC1 B7611 [0,1,0,1,0,0|1,0,0]=3 146 B7R1.3 CC1CCCCN1 M6451 [0,1,0,1,0,0|1,0,0]=3 147 B7R1.3 CC1CCCNC1 P3032 [0,1,0,1,0,0|1,0,0]=3 148 B7R1.3 CC1CCNCC1 M11273 [0,1,0,1,0,0|1,0,0]=3 149 B7R1.3 CN1CCCCC1 M3042 [0,1,0,1,0,0|2,0,0]=4 150 B7R1.3 CN1CCNCC1 M12431 [0,1,0,1,0,0|2,0,0]=4 151 B7R1.3 CN1CCOCC1 C2066 [0,1,0,1,0,0|2,0,0]=4 152 B7R1.3 C[C@@H]1CNCCN1 R6055 [0,1,0,1,0,0|1,0,0]=3 153 B7R1.3 C[C@H]1CCCCN1 M3041 [0,1,0,1,0,0|1,0,0]=3 154 B7R1.3 ClC1CCNCC1 C7399 [0,1,0,1,0,0|1,0,0]=3 155 B7R1.3 FC1CCNCC1 F12346 [0,1,0,1,0,0|1,0,0]=3 156 B7R1.3 NC1CCCNC1 A11018 [0,1,0,1,0,0|1,0,0]=3 157 B7R1.3 NC1CCCNC1 P19410 [0,1,0,1,0,0|1,0,0]=3 158 B7R1.3 NC1CCCNC1 P7273 [0,1,0,1,0,0|1,0,0]=3 159 B7R1.3 NC1CCNCC1 A2317 [0,1,0,1,0,0|1,0,0]=3 160 B7R1.3 NC1CCNCC1 A8187 [0,1,0,1,0,0|1,0,0]=3 161 B7R1.3 NC1CCOCC1 A16695 [0,1,0,1,0,0|1,0,0]=3 162 B7R1.3 NC1CCOCC1 T11516 [0,1,0,1,0,0|1,0,0]=3 163 B7R1.3 NN1CCCCC1 A3686 [0,1,0,1,0,0|2,0,0]=4 164 B7R1.3 N[C@@H]1CCCNC1 A3658 [0,1,0,1,0,0|1,0,0]=3 165 B7R1.3 N[C@H]1CCCNC1 A11799 [0,1,0,1,0,0|1,0,0]=3 166 B7R1.3 O=C1CCNCC1 P3649 [0,1,0,1,0,0|0,1,1]=4 167 B7R1.3 O=C1CCNCC1 P7276 [0,1,0,1,0,0|0,1,1]=4 168 B7R1.3 O=C1CCOCC1 T11055 [0,1,0,1,0,0|0,1,1]=4 169 B7R1.3 OC1CCCNC1 H6045 [0,1,0,1,0,0|0,1,0]=3 170 B7R1.3 OC1CCCNC1 P11038 [0,1,0,1,0,0|0,1,0]=3 171 B7R1.3 OC1CCNCC1 H0402 [0,1,0,1,0,0|0,1,0]=3 172 B7R1.3 OC1CCNCC1 H0402 [0,1,0,1,0,0|0,1,0]=3 173 B7R1.3 OC1CCNCC1 H5175 [0,1,0,1,0,0|0,1,0]=3 174 B7R1.3 O[C@@H]1CCCNC1 R6046 [0,1,0,1,0,0|0,1,0]=3 175 B7R1.3 O[C@@H]1CCCNC1 R6046 [0,1,0,1,0,0|0,1,0]=3 176 B7R1.3 O[C@H]1CCCNC1 P3031 [0,1,0,1,0,0|0,1,0]=3 177 B7R1.4 CC1OCCC1=O M5424 [0,1,0,1,0,0|0,1,1]=4 178 B7R1.4 CC1OCCC1S T12619 [0,1,0,1,0,0|0,1,0]=3 179 B7R1.4 CN1CCN=C1S M3268 [0,1,0,1,0,0|1,0,1]=4 180 B7R1.4 N[C@@H]1CCC[C@H]1O A4082 [0,1,0,1,0,0|0,1,0]=3 181 B7R1.4 N[C@@H]1CCC[C@H]1O A4082 [0,1,0,1,0,0|0,1,0]=3 182 B7R1.4 N[C@H]1CCC[C@@H]1O A13715 [0,1,0,1,0,0|0,1,0]=3 183 B7R1.4 N[C@H]1COC[C@@H]1O A15394 [0,1,0,1,0,0|1,1,0]=4 184 B7R1.25 NC1(CO)CCC1 A18988 [0,1,0,1,0,0|1,0,0]=3 185 B7R1.25 NCC1(O)CCC1 A18983 [0,1,0,1,0,0|0,1,0]=3 186 B7R1.25 NCC1(O)CCC1 A18983 [0,1,0,1,0,0|0,1,0]=3 187 B7R1.23 CC1(C)CC1C#N D2246 [0,1,0,1,0,0|1,0,1]=4