0 B4R0.1 CC(=O)NO A3293 [0,0,0,0,0,0|2,0,0]=2 1 B4R0.1 CC(N)=NN A13105 [0,0,0,0,0,0|3,0,0]=3 2 B4R0.1 CCC(=N)N P12993 [0,0,0,0,0,0|2,0,0]=2 3 B4R0.1 CC[C@@H](C)O B4806 [0,0,0,0,0,0|0,0,2]=2 4 B4R0.1 CC[C@H](C)O B4805 [0,0,0,0,0,0|0,0,2]=2 5 B4R0.1 CSC(=N)N M13864 [0,0,0,0,0,0|3,0,0]=3 6 B4R0.1 C[C@@H](Cl)CO C4812 [0,0,0,0,0,0|2,0,1]=3 7 B4R0.1 C[C@@H](N)CN D1041 [0,0,0,0,0,0|2,0,1]=3 8 B4R0.1 C[C@@H](N)CN D7317 [0,0,0,0,0,0|2,0,1]=3 9 B4R0.1 C[C@@H](N)CO A1425 [0,0,0,0,0,0|2,0,1]=3 10 B4R0.1 C[C@@H](O)CCl C4810 [0,0,0,0,0,0|1,0,2]=3 11 B4R0.1 C[C@@H](O)CCl C4810 [0,0,0,0,0,0|1,0,2]=3 12 B4R0.1 C[C@@H](O)CN A6198 [0,0,0,0,0,0|1,0,2]=3 13 B4R0.1 C[C@@H](O)CN A6198 [0,0,0,0,0,0|1,0,2]=3 14 B4R0.1 C[C@@H](O)CO P2644 [0,0,0,0,0,0|1,0,2]=3 15 B4R0.1 C[C@@H](O)CO P2644 [0,0,0,0,0,0|1,0,2]=3 16 B4R0.1 C[C@H](Cl)CO C4811 [0,0,0,0,0,0|2,0,1]=3 17 B4R0.1 C[C@H](N)CO A5008 [0,0,0,0,0,0|2,0,1]=3 18 B4R0.1 C[C@H](N)CO A5008 [0,0,0,0,0,0|2,0,1]=3 19 B4R0.1 C[C@H](O)CCl C4809 [0,0,0,0,0,0|1,0,2]=3 20 B4R0.1 C[C@H](O)CCl C4809 [0,0,0,0,0,0|1,0,2]=3 21 B4R0.1 C[C@H](O)CN A5854 [0,0,0,0,0,0|1,0,2]=3 22 B4R0.1 C[C@H](O)CO P6701 [0,0,0,0,0,0|1,0,2]=3 23 B4R0.1 C\C(N)=N\O H13104 [0,0,0,0,0,0|3,0,0]=3 24 B4R0.1 N=C(N)CF F14053 [0,0,0,0,0,0|3,0,0]=3 25 B4R0.1 N=C(N)CN A17678 [0,0,0,0,0,0|3,0,0]=3 26 B4R0.1 NC(=O)NO H13275 [0,0,0,0,0,0|3,0,0]=3 27 B3R0.1 C#CCN P12530 [1,0,0,0,0,0|1,0,2]=4 28 B3R0.1 C#CCN P12531 [1,0,0,0,0,0|1,0,2]=4 29 B3R0.2 CC(=N)N A12781 [1,0,0,0,0,0|2,0,0]=3 30 B5R0.1 C=CCC(=N)N V13123 [0,1,0,0,0,0|2,0,1]=4 31 B5R0.1 CCCC(=O)O B18853 [0,1,0,0,0,0|1,0,0]=2 32 B5R0.1 CCC[C@H](C)O P4807 [0,1,0,0,0,0|0,0,2]=3 33 B5R0.1 CNCC(=O)O S18803 [0,1,0,0,0,0|1,0,0]=2 34 B5R0.1 COCC(=N)N M13846 [0,1,0,0,0,0|2,0,0]=3 35 B5R0.1 COC[C@@H](C)O M5850 [0,1,0,0,0,0|0,0,2]=3 36 B5R0.1 COC[C@H](C)O M5856 [0,1,0,0,0,0|0,0,2]=3 37 B5R0.1 CSCC(=N)N M13847 [0,1,0,0,0,0|2,0,0]=3 38 B5R0.1 C\C(I)=C\CI D16723 [0,1,0,0,0,0|1,0,1]=3 39 B5R0.1 N#CCC(N)=O C0404 [0,1,0,0,0,0|1,0,1]=3 40 B5R0.3 C=C(CCl)CCl C19303 [0,1,0,0,0,0|2,0,0]=3 41 B5R0.3 CC(CN)CO A15437 [0,1,0,0,0,0|1,0,2]=4 42 B5R0.3 COC(=O)CN G18901 [0,1,0,0,0,0|1,0,0]=2 43 B5R0.3 ClCC(Br)CBr D10531 [0,1,0,0,0,0|2,0,1]=4 44 B5R0.3 NC[C@@H](O)CO A4797 [0,1,0,0,0,0|1,0,2]=4 45 B5R0.3 NC[C@H](O)CO P6783 [0,1,0,0,0,0|1,0,2]=4 46 B5R0.3 NC[C@H](O)CO P6783 [0,1,0,0,0,0|1,0,2]=4 47 B5R0.3 N\C(CF)=N\O F14052 [0,1,0,0,0,0|2,0,1]=4 48 B5R0.3 OC[C@@H](O)CCl C4763 [0,1,0,0,0,0|1,0,2]=4 49 B5R0.3 OC[C@@H](O)CCl C4763 [0,1,0,0,0,0|1,0,2]=4 50 B5R0.3 OC[C@H](O)CCl C4762 [0,1,0,0,0,0|1,0,2]=4 51 B5R0.3 OC[C@H](O)CCl C4762 [0,1,0,0,0,0|1,0,2]=4 52 B5R0.4 C[Si](C)(C)CCl C16837 [0,1,0,0,0,0|2,1,0]=4 53 B5R0.5 CC(=O)C(C)O A1243 [0,1,0,0,0,0|0,0,0]=1 54 B5R0.5 CC(Br)C(=O)O B18872 [0,1,0,0,0,0|1,0,0]=2 55 B5R0.5 CC(C)C(=N)N M12995 [0,1,0,0,0,0|2,0,0]=3 56 B5R0.5 CC(C)C(N)=O I11048 [0,1,0,0,0,0|1,0,0]=2 57 B5R0.5 CC(Cl)C(=O)Cl C18873 [0,1,0,0,0,0|1,0,0]=2 58 B5R0.5 CC(O)C(=N)N H13779 [0,1,0,0,0,0|2,0,0]=3 59 B5R0.5 CN(C)C(=N)N D13765 [0,1,0,0,0,0|3,0,0]=4 60 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [0,1,0,0,0,0|1,0,0]=2 61 B5R0.5 C[C@@H](N)C(=O)O A6086 [0,1,0,0,0,0|1,0,0]=2 62 B5R0.5 C[C@@H](O)C(=N)N H16733 [0,1,0,0,0,0|2,0,0]=3 63 B5R0.5 C[C@H](Cl)C(=O)O C4804 [0,1,0,0,0,0|1,0,0]=2 64 B5R0.5 C[C@H](N)C(N)=O A6327 [0,1,0,0,0,0|1,0,0]=2 65 B5R0.5 O=C([O-])C(Cl)Cl S19114 [0,1,0,0,0,0|2,0,0]=3 66 B5R1.2 ClC1CCC1 C18781 [0,0,0,1,0,0|1,0,1]=3 67 B5R1.2 FC1CNC1 F12347 [0,0,0,1,0,0|2,0,1]=4 68 B5R1.2 FC1CNC1 F12347 [0,0,0,1,0,0|2,0,1]=4 69 B5R1.2 NC1CCC1 A18148 [0,0,0,1,0,0|1,0,1]=3 70 B5R1.2 NC1CNC1 A13816 [0,0,0,1,0,0|2,0,1]=4 71 B5R1.2 O=C1CCC1 C17719 [0,0,0,1,0,0|0,0,0]=1 72 B5R1.2 O=C1CCN1 A18280 [0,0,0,1,0,0|1,0,0]=2 73 B5R1.2 O=C1COC1 O19064 [0,0,0,1,0,0|1,0,0]=2 74 B5R1.2 OC1CNC1 H11075 [0,0,0,1,0,0|1,0,2]=4 75 B5R1.3 BrCC1CC1 C1292 [0,0,0,1,0,0|2,0,1]=4 76 B5R1.3 ClC[C@@H]1CO1 E4755 [0,0,0,1,0,0|1,0,2]=4 77 B5R1.3 ClC[C@@H]1CO1 E4755 [0,0,0,1,0,0|1,0,2]=4 78 B5R1.3 ClC[C@H]1CO1 E4754 [0,0,0,1,0,0|1,0,2]=4 79 B5R1.3 NCC1CC1 C2241 [0,0,0,1,0,0|2,0,1]=4 80 B5R1.3 NCC1CC1 C2241 [0,0,0,1,0,0|2,0,1]=4 81 B5R1.3 OC[C@@H]1CO1 G4757 [0,0,0,1,0,0|1,0,2]=4 82 B5R1.3 OC[C@H]1CO1 G4756 [0,0,0,1,0,0|1,0,2]=4 83 B5R1.3 OC[C@H]1CO1 G4756 [0,0,0,1,0,0|1,0,2]=4 84 B5R1.4 CC1OC1C E1498 [0,0,0,1,0,0|0,0,2]=3 85 B2R0.1 BrCBr D18889 [2,0,0,0,0,0|2,0,0]=4 86 B2R0.1 CNC M12422 [2,0,0,0,0,0|1,0,0]=3 87 B2R0.1 ICI D18884 [2,0,0,0,0,0|2,0,0]=4 88 B4R0.2 BrCCCBr D18864 [1,1,0,0,0,0|1,0,1]=4 89 B4R0.2 NCCCCl C18780 [1,1,0,0,0,0|1,0,1]=4 90 B4R0.2 NCCCO A18882 [1,1,0,0,0,0|0,0,2]=4 91 B4R0.2 NNCCO H13045 [1,1,0,0,0,0|2,0,0]=4 92 B6R0.1 C=CC(=O)CCC H17062 [0,2,0,0,0,0|0,0,1]=3 93 B6R0.1 CCCC(N)CO A18883 [0,2,0,0,0,0|1,0,1]=4 94 B6R0.1 CCC\C(N)=N/O H14022 [0,2,0,0,0,0|1,0,1]=4 95 B6R0.1 CCOC(=O)CN A14488 [0,2,0,0,0,0|0,0,0]=2 96 B6R0.1 CCO\C(C)=N/O H17707 [0,2,0,0,0,0|0,0,1]=3 97 B6R0.1 CNCC(=O)OC M5408 [0,2,0,0,0,0|0,0,0]=2 98 B6R0.1 COCC(N)CO A15709 [0,2,0,0,0,0|1,0,1]=4 99 B6R0.1 COCC(O)CN A13295 [0,2,0,0,0,0|0,0,2]=4 100 B6R0.1 COC[C@H](O)CN A15357 [0,2,0,0,0,0|0,0,2]=4 101 B6R0.1 COC\C(N)=N/O H13783 [0,2,0,0,0,0|1,0,1]=4 102 B6R0.1 N#CCC(=O)NN C5401 [0,2,0,0,0,0|1,0,1]=4 103 B6R0.1 N\C(CCCl)=N/O C13124 [0,2,0,0,0,0|1,0,1]=4 104 B6R0.1 N\C(CCO)=N/O D13760 [0,2,0,0,0,0|1,0,1]=4 105 B6R0.1 OCC[C@@H](O)CO B7203 [0,2,0,0,0,0|0,0,2]=4 106 B6R0.1 [C-]#[N+]CC(=O)OC M14376 [0,2,0,0,0,0|0,0,1]=3 107 B6R0.2 C(C(=O)O)N(C)C D18801 [0,2,0,0,0,0|1,0,0]=3 108 B6R0.2 CC(C)=CC(=O)O D18784 [0,2,0,0,0,0|1,0,1]=4 109 B6R0.2 CC(C)CC(=N)N M13844 [0,2,0,0,0,0|2,0,0]=4 110 B6R0.3 CC(C)[C@@H](N)CO A5893 [0,2,0,0,0,0|1,0,1]=4 111 B6R0.3 CC(C)[C@H](N)CO V2118 [0,2,0,0,0,0|1,0,1]=4 112 B6R0.3 CC(C)[C@H](N)CO V2118 [0,2,0,0,0,0|1,0,1]=4 113 B6R0.3 CC(C)\C(N)=N\O H12994 [0,2,0,0,0,0|1,0,1]=4 114 B6R0.3 CC(O)\C(N)=N/O D13759 [0,2,0,0,0,0|1,0,1]=4 115 B6R0.3 CCC(C)C(=N)N M13845 [0,2,0,0,0,0|1,0,1]=4 116 B6R0.3 CCC(N)C(=O)O A2780 [0,2,0,0,0,0|1,0,0]=3 117 B6R0.3 CC[C@H](N)C(=O)O H17729 [0,2,0,0,0,0|1,0,0]=3 118 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,2,0,0,0,0|1,0,0]=3 119 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,2,0,0,0,0|1,0,0]=3 120 B6R0.3 COC(=O)[C@H](C)Cl M7191 [0,2,0,0,0,0|0,0,0]=2 121 B6R0.3 NCC(N)C(=O)O D14331 [0,2,0,0,0,0|1,0,0]=3 122 B6R0.3 NCC(N)C(=O)O D14332 [0,2,0,0,0,0|1,0,0]=3 123 B6R0.3 NC[C@H](N)C(=O)O A18206 [0,2,0,0,0,0|1,0,0]=3 124 B6R0.3 NC[C@H](O)C(=O)O I4023 [0,2,0,0,0,0|1,0,0]=3 125 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,2,0,0,0,0|1,0,0]=3 126 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,2,0,0,0,0|1,0,0]=3 127 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,2,0,0,0,0|1,0,0]=3 128 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,2,0,0,0,0|1,0,0]=3 129 B6R0.3 N[C@H](CO)C(=O)O S5985 [0,2,0,0,0,0|1,0,0]=3 130 B6R0.3 N[C@H](CS)C(=O)O C6089 [0,2,0,0,0,0|1,0,0]=3 131 B6R0.4 C=CCCC(=N)N P16910 [0,2,0,0,0,0|2,0,0]=4 132 B6R0.4 CCC#CC(C)O H5925 [0,2,0,0,0,0|0,0,2]=4 133 B6R0.4 CC\C=C\C(=N)N P16911 [0,2,0,0,0,0|2,0,0]=4 134 B6R0.4 CN(C)CCCN D2364 [0,2,0,0,0,0|2,0,0]=4 135 B6R0.4 COCCC(=N)N M13848 [0,2,0,0,0,0|2,0,0]=4 136 B6R0.4 N=C(N)NCCS M17502 [0,2,0,0,0,0|2,0,0]=4 137 B6R0.4 NCCCC(=O)O A19243 [0,2,0,0,0,0|1,0,0]=3 138 B6R0.4 O=C(Cl)CCCCl C18875 [0,2,0,0,0,0|1,0,0]=3 139 B6R0.4 O=C([O-])CNCO S17161 [0,2,0,0,0,0|1,0,0]=3 140 B6R0.5 NCCS(=O)(=O)O T13277 [0,2,0,0,0,0|2,0,0]=4 141 B6R0.5 O=S(=O)([O-])CCS M1653 [0,2,0,0,0,0|2,0,0]=4 142 B6R0.8 C#CC(C)(N)CC A18277 [0,2,0,0,0,0|1,0,1]=4 143 B6R0.8 C#CC(C)(N)CC A18277 [0,2,0,0,0,0|1,0,1]=4 144 B6R0.8 CCC(C)(O)CN A14285 [0,2,0,0,0,0|0,0,2]=4 145 B6R0.7 CC(=O)C(F)(F)F T19014 [0,2,0,0,0,0|1,0,0]=3 146 B6R0.7 CC(C)(C)C(=N)N D12998 [0,2,0,0,0,0|2,0,0]=4 147 B6R0.7 CC(C)(C)C(=O)Cl P18804 [0,2,0,0,0,0|1,0,0]=3 148 B6R0.7 CC(C)(C)[S@@](N)=O M7186 [0,2,0,0,0,0|2,0,0]=4 149 B6R0.7 CC(C)(C)[S@](N)=O M7185 [0,2,0,0,0,0|2,0,0]=4 150 B6R0.7 CC(C)(C)[S@](N)=O M7185 [0,2,0,0,0,0|2,0,0]=4 151 B6R1.2 CC1CCNC1 M17094 [0,1,0,1,0,0|1,0,1]=4 152 B6R1.2 C[C@@H]1CCCN1 M7218 [0,1,0,1,0,0|1,0,1]=4 153 B6R1.2 C[C@H]1CCCN1 M3036 [0,1,0,1,0,0|1,0,1]=4 154 B6R1.2 F[C@H]1CCNC1 F12344 [0,1,0,1,0,0|1,0,1]=4 155 B6R1.2 NC1=NCCS1 A5327 [0,1,0,1,0,0|1,1,0]=4 156 B6R1.2 NC1=NCCS1 E5676 [0,1,0,1,0,0|1,1,0]=4 157 B6R1.2 N[C@@H]1CCNC1 A13883 [0,1,0,1,0,0|1,0,1]=4 158 B6R1.2 N[C@@H]1CCNC1 P6035 [0,1,0,1,0,0|1,0,1]=4 159 B6R1.2 N[C@H]1CCNC1 A6036 [0,1,0,1,0,0|1,0,1]=4 160 B6R1.2 N[C@H]1CCOC1 A19174 [0,1,0,1,0,0|1,0,1]=4 161 B6R1.2 O=C1C=CCC1 C18886 [0,1,0,1,0,0|0,0,1]=3 162 B6R1.2 O=C1CCSC1 T11319 [0,1,0,1,0,0|0,0,0]=2 163 B6R1.2 O=C1CC[NH2+]N1 P12961 [0,1,0,1,0,0|1,0,0]=3 164 B6R1.2 O=C1NCCO1 O11604 [0,1,0,1,0,0|1,0,0]=3 165 B6R1.2 O[C@@H]1CCNC1 P4795 [0,1,0,1,0,0|0,0,2]=4 166 B6R1.2 O[C@@H]1CCNC1 P4796 [0,1,0,1,0,0|0,0,2]=4 167 B6R1.2 O[C@@H]1CCOC1 H7200 [0,1,0,1,0,0|0,0,2]=4 168 B6R1.2 O[C@H]1CCNC1 H6043 [0,1,0,1,0,0|0,0,2]=4 169 B6R1.2 O[C@H]1CCNC1 H6043 [0,1,0,1,0,0|0,0,2]=4 170 B6R1.2 O[C@H]1CCNC1 P6678 [0,1,0,1,0,0|0,0,2]=4 171 B6R1.2 O[C@H]1CCOC1 H2612 [0,1,0,1,0,0|0,0,2]=4 172 B6R1.3 NCCC1CC1 C14004 [0,1,0,1,0,0|1,0,1]=4 173 B6R1.10 CC1(C)COC1 D12729 [0,1,0,1,0,0|1,0,1]=4 174 B6R1.11 CC(=O)C1CC1 C0960 [0,1,0,1,0,0|0,0,0]=2 175 B6R1.11 O=C(O)C1CC1 C1203 [0,1,0,1,0,0|1,0,0]=3 176 B6R1.4 CN1CCC1N A18235 [0,1,0,1,0,0|1,0,1]=4 177 B6R1.6 OC[C@@H]1CCN1 A19140 [0,1,0,1,0,0|1,0,1]=4 178 B6R1.7 NC1(CO)CC1 A7278 [0,1,0,1,0,0|1,0,1]=4 179 B6R1.7 NC1(CO)CC1 F06470 [0,1,0,1,0,0|1,0,1]=4 180 B6R1.7 NC1(CO)CC1 F06470 [0,1,0,1,0,0|1,0,1]=4 181 B6R1.7 NCC1(O)CC1 A07277 [0,1,0,1,0,0|0,0,2]=4 182 B6R1.7 NCC1(O)CC1 A07277 [0,1,0,1,0,0|0,0,2]=4