0 B4R0.2 BrCCCBr D18864 [0,0,0,0,0,0|2,0,1]=3 1 B4R0.2 NCCCCl C18780 [0,0,0,0,0,0|2,0,1]=3 2 B4R0.2 NCCCO A18882 [0,0,0,0,0,0|1,0,2]=3 3 B4R0.2 NNCCO H13045 [0,0,0,0,0,0|3,0,0]=3 4 B3R0.1 C#CCN P12530 [1,0,0,0,0,0|1,0,2]=4 5 B3R0.1 C#CCN P12531 [1,0,0,0,0,0|1,0,2]=4 6 B5R0.1 C=CCC(=N)N V13123 [0,1,0,0,0,0|1,0,2]=4 7 B5R0.1 CCCC(=O)O B18853 [0,1,0,0,0,0|0,0,0]=1 8 B5R0.1 CCC[C@H](C)O P4807 [0,1,0,0,0,0|0,0,2]=3 9 B5R0.1 CNCC(=O)O S18803 [0,1,0,0,0,0|1,0,0]=2 10 B5R0.1 COCC(=N)N M13846 [0,1,0,0,0,0|2,0,0]=3 11 B5R0.1 COC[C@@H](C)O M5850 [0,1,0,0,0,0|2,0,0]=3 12 B5R0.1 COC[C@H](C)O M5856 [0,1,0,0,0,0|2,0,0]=3 13 B5R0.1 CSCC(=N)N M13847 [0,1,0,0,0,0|2,0,0]=3 14 B5R0.1 C\C(I)=C\CI D16723 [0,1,0,0,0,0|2,0,1]=4 15 B5R0.1 N#CCC(N)=O C0404 [0,1,0,0,0,0|1,0,1]=3 16 B5R0.2 CNCCCN M14932 [0,1,0,0,0,0|1,0,1]=3 17 B5R0.2 N#CCCNN C12725 [0,1,0,0,0,0|2,0,1]=4 18 B5R0.2 NCCCCO A18122 [0,1,0,0,0,0|0,0,2]=3 19 B5R0.2 OCCCCBr B18469 [0,1,0,0,0,0|0,0,2]=3 20 B5R0.3 C=C[C@H](N)CO A18275 [0,1,0,0,0,0|2,0,0]=3 21 B5R0.3 CC(CN)CO A15437 [0,1,0,0,0,0|1,0,2]=4 22 B5R0.3 ClCC(Br)CBr D10531 [0,1,0,0,0,0|2,0,1]=4 23 B5R0.3 NC[C@@H](O)CO A4797 [0,1,0,0,0,0|1,0,2]=4 24 B5R0.3 NC[C@H](O)CO P6783 [0,1,0,0,0,0|1,0,2]=4 25 B5R0.3 NC[C@H](O)CO P6783 [0,1,0,0,0,0|1,0,2]=4 26 B5R0.3 OC[C@@H](O)CCl C4763 [0,1,0,0,0,0|1,0,2]=4 27 B5R0.3 OC[C@@H](O)CCl C4763 [0,1,0,0,0,0|1,0,2]=4 28 B5R0.3 OC[C@H](O)CCl C4762 [0,1,0,0,0,0|1,0,2]=4 29 B5R0.3 OC[C@H](O)CCl C4762 [0,1,0,0,0,0|1,0,2]=4 30 B5R1.1 C1=CCNC1 P12964 [0,0,0,1,0,0|2,0,0]=3 31 B5R1.2 ClC1CCC1 C18781 [0,0,0,1,0,0|1,0,1]=3 32 B5R1.2 FC1CNC1 F12347 [0,0,0,1,0,0|2,0,1]=4 33 B5R1.2 FC1CNC1 F12347 [0,0,0,1,0,0|2,0,1]=4 34 B5R1.2 NC1CCC1 A18148 [0,0,0,1,0,0|1,0,1]=3 35 B5R1.2 NC1CNC1 A13816 [0,0,0,1,0,0|2,0,1]=4 36 B5R1.2 O=C1CCC1 C17719 [0,0,0,1,0,0|0,0,0]=1 37 B5R1.2 O=C1CCN1 A18280 [0,0,0,1,0,0|1,0,0]=2 38 B5R1.2 O=C1COC1 O19064 [0,0,0,1,0,0|1,0,0]=2 39 B5R1.2 OC1CNC1 H11075 [0,0,0,1,0,0|1,0,2]=4 40 B5R1.3 BrCC1CC1 C1292 [0,0,0,1,0,0|1,0,1]=3 41 B5R1.3 ClC[C@@H]1CO1 E4755 [0,0,0,1,0,0|1,0,2]=4 42 B5R1.3 ClC[C@@H]1CO1 E4755 [0,0,0,1,0,0|1,0,2]=4 43 B5R1.3 ClC[C@H]1CO1 E4754 [0,0,0,1,0,0|1,0,2]=4 44 B5R1.3 N#CC1CC1 C0232 [0,0,0,1,0,0|1,0,1]=3 45 B5R1.3 NCC1CC1 C2241 [0,0,0,1,0,0|1,0,1]=3 46 B5R1.3 NCC1CC1 C2241 [0,0,0,1,0,0|1,0,1]=3 47 B5R1.3 OC[C@@H]1CO1 G4757 [0,0,0,1,0,0|1,0,2]=4 48 B5R1.3 OC[C@H]1CO1 G4756 [0,0,0,1,0,0|1,0,2]=4 49 B5R1.3 OC[C@H]1CO1 G4756 [0,0,0,1,0,0|1,0,2]=4 50 B5R1.4 CC1OC1C E1498 [0,0,0,1,0,0|2,0,1]=4 51 B2R0.1 BrCBr D18889 [2,0,0,0,0,0|2,0,0]=4 52 B2R0.1 CNC M12422 [2,0,0,0,0,0|1,0,0]=3 53 B2R0.1 ICI D18884 [2,0,0,0,0,0|2,0,0]=4 54 B4R0.1 CC(=O)NO A3293 [1,1,0,0,0,0|2,0,0]=4 55 B4R0.1 CCC(=N)N P12993 [1,1,0,0,0,0|1,0,0]=3 56 B4R0.1 CC[C@@H](C)O B4806 [1,1,0,0,0,0|0,0,1]=3 57 B4R0.1 CC[C@H](C)O B4805 [1,1,0,0,0,0|0,0,1]=3 58 B4R0.1 CSC(=N)N M13864 [1,1,0,0,0,0|2,0,0]=4 59 B4R0.1 C[C@@H](Cl)CO C4812 [1,1,0,0,0,0|0,0,1]=3 60 B4R0.1 C[C@@H](N)CN D1041 [1,1,0,0,0,0|1,0,0]=3 61 B4R0.1 C[C@@H](N)CN D7317 [1,1,0,0,0,0|1,0,0]=3 62 B4R0.1 C[C@@H](N)CO A1425 [1,1,0,0,0,0|0,0,1]=3 63 B4R0.1 C[C@@H](O)CCl C4810 [1,1,0,0,0,0|1,0,0]=3 64 B4R0.1 C[C@@H](O)CCl C4810 [1,1,0,0,0,0|1,0,0]=3 65 B4R0.1 C[C@@H](O)CN A6198 [1,1,0,0,0,0|1,0,0]=3 66 B4R0.1 C[C@@H](O)CN A6198 [1,1,0,0,0,0|1,0,0]=3 67 B4R0.1 C[C@@H](O)CO P2644 [1,1,0,0,0,0|0,0,1]=3 68 B4R0.1 C[C@@H](O)CO P2644 [1,1,0,0,0,0|0,0,1]=3 69 B4R0.1 C[C@H](Cl)CO C4811 [1,1,0,0,0,0|0,0,1]=3 70 B4R0.1 C[C@H](N)CO A5008 [1,1,0,0,0,0|0,0,1]=3 71 B4R0.1 C[C@H](N)CO A5008 [1,1,0,0,0,0|0,0,1]=3 72 B4R0.1 C[C@H](O)CCl C4809 [1,1,0,0,0,0|1,0,0]=3 73 B4R0.1 C[C@H](O)CCl C4809 [1,1,0,0,0,0|1,0,0]=3 74 B4R0.1 C[C@H](O)CN A5854 [1,1,0,0,0,0|1,0,0]=3 75 B4R0.1 C[C@H](O)CO P6701 [1,1,0,0,0,0|0,0,1]=3 76 B4R0.1 N=C(N)CF F14053 [1,1,0,0,0,0|2,0,0]=4 77 B4R0.1 N=C(N)CN A17678 [1,1,0,0,0,0|2,0,0]=4 78 B4R0.1 NC(=O)NO H13275 [1,1,0,0,0,0|2,0,0]=4 79 B6R0.1 C=CC(=O)CCC H17062 [0,2,0,0,0,0|0,0,0]=2 80 B6R0.1 C=CC(O)CCN A15818 [0,2,0,0,0,0|1,0,0]=3 81 B6R0.1 CCCC(N)CO A18883 [0,2,0,0,0,0|0,0,2]=4 82 B6R0.1 CCC\C(N)=N/O H14022 [0,2,0,0,0,0|0,0,1]=3 83 B6R0.1 CCOC(=O)CN A14488 [0,2,0,0,0,0|1,0,0]=3 84 B6R0.1 CCO\C(C)=N/O H17707 [0,2,0,0,0,0|1,0,1]=4 85 B6R0.1 CNCC(=O)OC M5408 [0,2,0,0,0,0|1,0,0]=3 86 B6R0.1 COCC(N)CO A15709 [0,2,0,0,0,0|0,0,2]=4 87 B6R0.1 COCC(O)CN A13295 [0,2,0,0,0,0|1,0,1]=4 88 B6R0.1 COC[C@H](O)CN A15357 [0,2,0,0,0,0|1,0,1]=4 89 B6R0.1 COC\C(N)=N/O H13783 [0,2,0,0,0,0|1,0,1]=4 90 B6R0.1 N#CCC(=O)NN C5401 [0,2,0,0,0,0|1,0,1]=4 91 B6R0.1 N#CC[C@@H](O)CCl C4765 [0,2,0,0,0,0|1,0,1]=4 92 B6R0.1 N#CC[C@H](O)CCl C4764 [0,2,0,0,0,0|1,0,1]=4 93 B6R0.1 N\C(CCCl)=N/O C13124 [0,2,0,0,0,0|1,0,1]=4 94 B6R0.1 N\C(CCO)=N/O D13760 [0,2,0,0,0,0|1,0,1]=4 95 B6R0.1 OCC[C@@H](O)CO B7203 [0,2,0,0,0,0|0,0,2]=4 96 B6R0.1 [C-]#[N+]CC(=O)OC M14376 [0,2,0,0,0,0|1,0,1]=4 97 B6R0.2 C(C(=O)O)N(C)C D18801 [0,2,0,0,0,0|1,0,0]=3 98 B6R0.2 CC(C)=CC(=O)O D18784 [0,2,0,0,0,0|0,0,2]=4 99 B6R0.2 CC(C)CC(=N)N M13844 [0,2,0,0,0,0|1,0,0]=3 100 B6R0.3 CC(C)[C@@H](N)CO A5893 [0,2,0,0,0,0|0,0,2]=4 101 B6R0.3 CC(C)[C@H](N)CO V2118 [0,2,0,0,0,0|0,0,2]=4 102 B6R0.3 CC(C)[C@H](N)CO V2118 [0,2,0,0,0,0|0,0,2]=4 103 B6R0.3 CCC(C)C(=N)N M13845 [0,2,0,0,0,0|1,0,0]=3 104 B6R0.3 CCC(N)C(=O)O A2780 [0,2,0,0,0,0|0,0,0]=2 105 B6R0.3 CC[C@H](N)C(=O)O H17729 [0,2,0,0,0,0|0,0,0]=2 106 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,2,0,0,0,0|0,0,0]=2 107 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,2,0,0,0,0|0,0,0]=2 108 B6R0.3 NCC(N)C(=O)O D14331 [0,2,0,0,0,0|1,0,0]=3 109 B6R0.3 NCC(N)C(=O)O D14332 [0,2,0,0,0,0|1,0,0]=3 110 B6R0.3 NC[C@H](N)C(=O)O A18206 [0,2,0,0,0,0|1,0,0]=3 111 B6R0.3 NC[C@H](O)C(=O)O I4023 [0,2,0,0,0,0|1,0,0]=3 112 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,2,0,0,0,0|1,0,0]=3 113 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,2,0,0,0,0|1,0,0]=3 114 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,2,0,0,0,0|1,0,0]=3 115 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,2,0,0,0,0|1,0,0]=3 116 B6R0.3 N[C@H](CO)C(=O)O S5985 [0,2,0,0,0,0|1,0,0]=3 117 B6R0.3 N[C@H](CS)C(=O)O C6089 [0,2,0,0,0,0|1,0,0]=3 118 B6R0.4 C=CCCC(=N)N P16910 [0,2,0,0,0,0|1,0,1]=4 119 B6R0.4 CCCCB(O)O B0514 [0,2,0,0,0,0|0,0,2]=4 120 B6R0.4 CC\C=C\C(=N)N P16911 [0,2,0,0,0,0|1,0,1]=4 121 B6R0.4 CN(C)CCCN D2364 [0,2,0,0,0,0|1,0,1]=4 122 B6R0.4 COCCC(=N)N M13848 [0,2,0,0,0,0|1,0,0]=3 123 B6R0.4 N=C(N)NCCS M17502 [0,2,0,0,0,0|2,0,0]=4 124 B6R0.4 NCCCC(=O)O A19243 [0,2,0,0,0,0|0,0,0]=2 125 B6R0.4 O=C(Cl)CCCCl C18875 [0,2,0,0,0,0|0,0,0]=2 126 B6R0.4 O=C([O-])CNCO S17161 [0,2,0,0,0,0|1,0,0]=3 127 B6R0.5 NCCS(=O)(=O)O T13277 [0,2,0,0,0,0|2,0,0]=4 128 B6R0.5 O=S(=O)([O-])CCS M1653 [0,2,0,0,0,0|2,0,0]=4 129 B6R0.6 CCCCCCBr S19038 [0,2,0,0,0,0|1,0,1]=4 130 B6R0.6 ICCOCCI I12663 [0,2,0,0,0,0|1,0,1]=4 131 B6R0.8 C#CC(C)(N)CC A18277 [0,2,0,0,0,0|1,0,1]=4 132 B6R0.8 C#CC(C)(N)CC A18277 [0,2,0,0,0,0|1,0,1]=4 133 B6R0.8 C=CC(C)(O)CN A15003 [0,2,0,0,0,0|2,0,0]=4 134 B6R0.8 C=CC(C)(O)CN A15003 [0,2,0,0,0,0|2,0,0]=4 135 B6R0.8 CCC(C)(O)CN A14285 [0,2,0,0,0,0|1,0,1]=4 136 B6R1.2 CC1CCNC1 M17094 [0,1,0,1,0,0|1,0,1]=4 137 B6R1.2 C[C@@H]1CCCN1 M7218 [0,1,0,1,0,0|1,0,1]=4 138 B6R1.2 C[C@H]1CCCN1 M3036 [0,1,0,1,0,0|1,0,1]=4 139 B6R1.2 F[C@H]1CCNC1 F12344 [0,1,0,1,0,0|1,0,1]=4 140 B6R1.2 NC1=NCCS1 A5327 [0,1,0,1,0,0|1,1,0]=4 141 B6R1.2 NC1=NCCS1 E5676 [0,1,0,1,0,0|1,1,0]=4 142 B6R1.2 N[C@@H]1CCNC1 A13883 [0,1,0,1,0,0|1,0,1]=4 143 B6R1.2 N[C@@H]1CCNC1 P6035 [0,1,0,1,0,0|1,0,1]=4 144 B6R1.2 N[C@H]1CCNC1 A6036 [0,1,0,1,0,0|1,0,1]=4 145 B6R1.2 N[C@H]1CCOC1 A19174 [0,1,0,1,0,0|0,0,2]=4 146 B6R1.2 O=C1C=CCC1 C18886 [0,1,0,1,0,0|0,0,1]=3 147 B6R1.2 O=C1CCSC1 T11319 [0,1,0,1,0,0|0,0,0]=2 148 B6R1.2 O=C1CC[NH2+]N1 P12961 [0,1,0,1,0,0|1,0,0]=3 149 B6R1.2 O=C1NCCO1 O11604 [0,1,0,1,0,0|1,0,0]=3 150 B6R1.2 O[C@@H]1CCNC1 P4795 [0,1,0,1,0,0|0,0,2]=4 151 B6R1.2 O[C@@H]1CCNC1 P4796 [0,1,0,1,0,0|0,0,2]=4 152 B6R1.2 O[C@@H]1CCOC1 H7200 [0,1,0,1,0,0|0,0,2]=4 153 B6R1.2 O[C@H]1CCNC1 H6043 [0,1,0,1,0,0|0,0,2]=4 154 B6R1.2 O[C@H]1CCNC1 H6043 [0,1,0,1,0,0|0,0,2]=4 155 B6R1.2 O[C@H]1CCNC1 P6678 [0,1,0,1,0,0|0,0,2]=4 156 B6R1.2 O[C@H]1CCOC1 H2612 [0,1,0,1,0,0|0,0,2]=4 157 B6R1.3 NCCC1CC1 C14004 [0,1,0,1,0,0|1,0,1]=4 158 B6R1.3 NOCC1CC1 C2245 [0,1,0,1,0,0|0,0,2]=4 159 B6R1.10 CC1(C)COC1 D12729 [0,1,0,1,0,0|2,0,0]=4 160 B6R1.11 CC(=O)C1CC1 C0960 [0,1,0,1,0,0|0,0,0]=2 161 B6R1.11 O=C(O)C1CC1 C1203 [0,1,0,1,0,0|0,0,0]=2 162 B6R1.1 C1COCCN1 M12430 [0,1,0,1,0,0|0,0,2]=4 163 B6R1.1 C1CSCCN1 T4979 [0,1,0,1,0,0|0,1,1]=4 164 B6R1.4 CN1CCC1N A18235 [0,1,0,1,0,0|1,0,1]=4 165 B6R1.6 COC1CNC1 M19138 [0,1,0,1,0,0|2,0,0]=4 166 B6R1.6 N#CC1CNC1 A18238 [0,1,0,1,0,0|1,0,1]=4 167 B6R1.6 OCC1CNC1 A19210 [0,1,0,1,0,0|0,0,2]=4 168 B6R1.6 OC[C@@H]1CCN1 A19140 [0,1,0,1,0,0|0,0,2]=4 169 B6R1.7 N#CC1(N)CC1 A6850 [0,1,0,1,0,0|1,0,1]=4 170 B6R1.7 NC1(CO)CC1 A7278 [0,1,0,1,0,0|0,0,2]=4 171 B6R1.7 NC1(CO)CC1 F06470 [0,1,0,1,0,0|0,0,2]=4 172 B6R1.7 NC1(CO)CC1 F06470 [0,1,0,1,0,0|0,0,2]=4 173 B6R1.7 NCC1(O)CC1 A07277 [0,1,0,1,0,0|1,0,1]=4 174 B6R1.7 NCC1(O)CC1 A07277 [0,1,0,1,0,0|1,0,1]=4