0 B4R0.1 CC(=O)NO A3293 [0,0,0,0,0,0|1,0,0]=1 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|4,0,0]=4 3 B4R0.1 CC[C@@H](C)O B4806 [0,0,0,0,0,0|2,0,2]=4 4 B4R0.1 CC[C@H](C)O B4805 [0,0,0,0,0,0|2,0,2]=4 5 B4R0.1 CSC(=N)N M13864 [0,0,0,0,0,0|3,1,0]=4 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|3,0,1]=4 8 B4R0.1 C[C@@H](N)CN D7317 [0,0,0,0,0,0|3,0,1]=4 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|2,0,2]=4 11 B4R0.1 C[C@@H](O)CCl C4810 [0,0,0,0,0,0|2,0,2]=4 12 B4R0.1 C[C@@H](O)CN A6198 [0,0,0,0,0,0|2,0,2]=4 13 B4R0.1 C[C@@H](O)CN A6198 [0,0,0,0,0,0|2,0,2]=4 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|2,0,2]=4 20 B4R0.1 C[C@H](O)CCl C4809 [0,0,0,0,0,0|2,0,2]=4 21 B4R0.1 C[C@H](O)CN A5854 [0,0,0,0,0,0|2,0,2]=4 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|2,0,0]=2 24 B4R0.1 N=C(N)CF F14053 [0,0,0,0,0,0|4,0,0]=4 25 B4R0.1 N=C(N)CN A17678 [0,0,0,0,0,0|4,0,0]=4 26 B4R0.1 NC(=O)NO H13275 [0,0,0,0,0,0|2,0,0]=2 27 B3R0.2 CC(=N)N A12781 [1,0,0,0,0,0|2,0,0]=3 28 B5R0.1 CCCC(=O)O B18853 [0,1,0,0,0,0|3,0,0]=4 29 B5R0.1 CNCC(=O)O S18803 [0,1,0,0,0,0|3,0,0]=4 30 B5R0.1 COCC(=N)N M13846 [0,1,0,0,0,0|3,0,0]=4 31 B5R0.1 COC[C@@H](C)O M5850 [0,1,0,0,0,0|1,0,2]=4 32 B5R0.1 COC[C@H](C)O M5856 [0,1,0,0,0,0|1,0,2]=4 33 B5R0.1 C\C(I)=C\CI D16723 [0,1,0,0,0,0|3,0,0]=4 34 B5R0.1 N#CCC(N)=O C0404 [0,1,0,0,0,0|3,0,0]=4 35 B5R0.3 C=C(CCl)CCl C19303 [0,1,0,0,0,0|3,0,0]=4 36 B5R0.3 CC(CN)CO A15437 [0,1,0,0,0,0|2,0,1]=4 37 B5R0.3 COC(=O)CN G18901 [0,1,0,0,0,0|1,0,0]=2 38 B5R0.3 NC[C@@H](O)CO A4797 [0,1,0,0,0,0|1,0,2]=4 39 B5R0.3 NC[C@H](O)CO P6783 [0,1,0,0,0,0|1,0,2]=4 40 B5R0.3 NC[C@H](O)CO P6783 [0,1,0,0,0,0|1,0,2]=4 41 B5R0.3 N\C(CF)=N\O F14052 [0,1,0,0,0,0|2,0,0]=3 42 B5R0.3 OC[C@@H](O)CCl C4763 [0,1,0,0,0,0|1,0,2]=4 43 B5R0.3 OC[C@@H](O)CCl C4763 [0,1,0,0,0,0|1,0,2]=4 44 B5R0.3 OC[C@H](O)CCl C4762 [0,1,0,0,0,0|1,0,2]=4 45 B5R0.3 OC[C@H](O)CCl C4762 [0,1,0,0,0,0|1,0,2]=4 46 B5R0.5 CC(=O)C(C)O A1243 [0,1,0,0,0,0|1,0,0]=2 47 B5R0.5 CC(Br)C(=O)O B18872 [0,1,0,0,0,0|2,0,1]=4 48 B5R0.5 CC(C)C(N)=O I11048 [0,1,0,0,0,0|3,0,0]=4 49 B5R0.5 CC(Cl)C(=O)Cl C18873 [0,1,0,0,0,0|3,0,0]=4 50 B5R0.5 CC(O)C(=N)N H13779 [0,1,0,0,0,0|3,0,0]=4 51 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [0,1,0,0,0,0|2,0,1]=4 52 B5R0.5 C[C@@H](N)C(=O)O A6086 [0,1,0,0,0,0|2,0,1]=4 53 B5R0.5 C[C@@H](O)C(=N)N H16733 [0,1,0,0,0,0|3,0,0]=4 54 B5R0.5 C[C@H](Cl)C(=O)O C4804 [0,1,0,0,0,0|2,0,1]=4 55 B5R0.5 C[C@H](N)C(N)=O A6327 [0,1,0,0,0,0|3,0,0]=4 56 B5R0.5 O=C([O-])C(Cl)Cl S19114 [0,1,0,0,0,0|3,0,0]=4 57 B5R1.2 O=C1CCC1 C17719 [0,0,0,1,0,0|2,0,0]=3 58 B5R1.2 O=C1CCN1 A18280 [0,0,0,1,0,0|2,0,0]=3 59 B5R1.2 O=C1COC1 O19064 [0,0,0,1,0,0|1,0,0]=2 60 B5R1.3 OC[C@@H]1CO1 G4757 [0,0,0,1,0,0|1,0,2]=4 61 B5R1.3 OC[C@H]1CO1 G4756 [0,0,0,1,0,0|1,0,2]=4 62 B5R1.3 OC[C@H]1CO1 G4756 [0,0,0,1,0,0|1,0,2]=4 63 B2R0.1 CNC M12422 [2,0,0,0,0,0|2,0,0]=4 64 B4R0.2 NCCCO A18882 [1,1,0,0,0,0|1,0,1]=4 65 B6R0.1 C=CC(=O)CCC H17062 [0,2,0,0,0,0|2,0,0]=4 66 B6R0.1 C=CC\C(N)=N\O H13122 [0,2,0,0,0,0|2,0,0]=4 67 B6R0.1 CCC\C(N)=N/O H14022 [0,2,0,0,0,0|2,0,0]=4 68 B6R0.1 CCOC(=O)CN A14488 [0,2,0,0,0,0|1,0,0]=3 69 B6R0.1 CCO\C(C)=N/O H17707 [0,2,0,0,0,0|1,0,1]=4 70 B6R0.1 CNCC(=O)OC M5408 [0,2,0,0,0,0|1,0,0]=3 71 B6R0.1 COC\C(N)=N/O H13783 [0,2,0,0,0,0|2,0,0]=4 72 B6R0.1 N#CCC(=O)NN C5401 [0,2,0,0,0,0|2,0,0]=4 73 B6R0.1 N\C(CCCl)=N/O C13124 [0,2,0,0,0,0|2,0,0]=4 74 B6R0.1 N\C(CCO)=N/O D13760 [0,2,0,0,0,0|2,0,0]=4 75 B6R0.1 [C-]#[N+]CC(=O)OC M14376 [0,2,0,0,0,0|1,0,0]=3 76 B6R0.2 CC(C)=CC(=O)O D18784 [0,2,0,0,0,0|2,0,0]=4 77 B6R0.3 CC(C)\C(N)=N\O H12994 [0,2,0,0,0,0|2,0,0]=4 78 B6R0.3 CC(O)\C(N)=N/O D13759 [0,2,0,0,0,0|2,0,0]=4 79 B6R0.3 CN(C)\C(N)=N/O A12817 [0,2,0,0,0,0|2,0,0]=4 80 B6R0.3 COC(=O)[C@H](C)Cl M7191 [0,2,0,0,0,0|1,0,0]=3 81 B6R0.3 NC[C@H](O)C(=O)O I4023 [0,2,0,0,0,0|2,0,0]=4 82 B6R0.3 N[C@H](CO)C(=O)O S5985 [0,2,0,0,0,0|2,0,0]=4 83 B6R0.4 O=C([O-])CNCO S17161 [0,2,0,0,0,0|2,0,0]=4 84 B6R0.7 CC(=O)C(F)(F)F T19014 [0,2,0,0,0,0|2,0,0]=4 85 B6R1.2 CC1=CON=C1 M14375 [0,1,0,1,0,0|2,0,0]=4 86 B6R1.2 O=C1C=CCC1 C18886 [0,1,0,1,0,0|2,0,0]=4 87 B6R1.2 O=C1CCSC1 T11319 [0,1,0,1,0,0|1,1,0]=4 88 B6R1.2 O=C1CC[NH2+]N1 P12961 [0,1,0,1,0,0|2,0,0]=4 89 B6R1.2 O=C1NCCO1 O11604 [0,1,0,1,0,0|1,0,0]=3 90 B6R1.11 CC(=O)C1CC1 C0960 [0,1,0,1,0,0|2,0,0]=4