0 B5R0.5 CC(=O)C(C)O A1243 [0,0,0,0,0,0|0,0,2]=2 1 B5R0.5 CC(Br)C(=O)O B18872 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.5 CC(C)C(=N)N M12995 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.5 CC(C)C(N)=O I11048 [0,0,0,0,0,0|2,0,1]=3 4 B5R0.5 CC(Cl)C(=O)Cl C18873 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.5 CC(O)C(=N)N H13779 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.5 CN(C)C(=N)N D13765 [0,0,0,0,0,0|4,0,0]=4 7 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [0,0,0,0,0,0|2,0,1]=3 8 B5R0.5 C[C@@H](N)C(=O)O A6086 [0,0,0,0,0,0|2,0,1]=3 9 B5R0.5 C[C@@H](O)C(=N)N H16733 [0,0,0,0,0,0|2,0,2]=4 10 B5R0.5 C[C@H](Cl)C(=O)O C4804 [0,0,0,0,0,0|2,0,1]=3 11 B5R0.5 C[C@H](N)C(N)=O A6327 [0,0,0,0,0,0|2,0,1]=3 12 B5R0.5 O=C([O-])C(Cl)Cl S19114 [0,0,0,0,0,0|3,0,1]=4 13 B4R0.1 CC(=O)NO A3293 [1,0,0,0,0,0|1,0,1]=3 14 B4R0.1 CC(N)=NN A13105 [1,0,0,0,0,0|3,0,0]=4 15 B4R0.1 CCC(=N)N P12993 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 CC[C@@H](C)O B4806 [1,0,0,0,0,0|0,0,3]=4 17 B4R0.1 CC[C@H](C)O B4805 [1,0,0,0,0,0|0,0,3]=4 18 B4R0.1 CSC(=N)N M13864 [1,0,0,0,0,0|3,0,0]=4 19 B4R0.1 C\C(N)=N\O H13104 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 NC(=O)NO H13275 [1,0,0,0,0,0|2,0,1]=4 21 B6R0.3 CCC(N)C(=O)O A2780 [0,1,0,0,0,0|2,0,1]=4 22 B6R0.3 CC[C@H](N)C(=O)O H17729 [0,1,0,0,0,0|2,0,1]=4 23 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,1,0,0,0,0|2,0,1]=4 24 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,1,0,0,0,0|2,0,1]=4 25 B6R0.3 COC(=O)[C@H](C)Cl M7191 [0,1,0,0,0,0|1,0,1]=3 26 B6R0.3 NCC(N)C(=O)O D14331 [0,1,0,0,0,0|2,0,1]=4 27 B6R0.3 NCC(N)C(=O)O D14332 [0,1,0,0,0,0|2,0,1]=4 28 B6R0.3 NC[C@H](N)C(=O)O A18206 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.3 NC[C@H](O)C(=O)O I4023 [0,1,0,0,0,0|1,0,2]=4 30 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,1,0,0,0,0|2,0,1]=4 34 B6R0.3 N[C@H](CO)C(=O)O S5985 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.3 N[C@H](CS)C(=O)O C6089 [0,1,0,0,0,0|2,0,1]=4 36 B6R0.7 CC(=O)C(F)(F)F T19014 [0,1,0,0,0,0|2,0,1]=4 37 B6R0.7 CC(C)(C)C(=O)Cl P18804 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.7 O=C([O-])P(=O)([O-])[O-] F11498 [0,1,0,0,0,0|3,0,0]=4 39 B6R0.7 O=C([O-])P(=O)([O-])[O-] F11498 [0,1,0,0,0,0|3,0,0]=4 40 B6R1.11 CC(=O)C1CC1 C0960 [0,0,0,1,0,0|1,0,1]=3 41 B6R1.11 O=C(O)C1CC1 C1203 [0,0,0,1,0,0|2,0,1]=4 42 B6R0.2 C(C(=O)O)N(C)C D18801 [0,0,0,0,0,1|3,0,0]=4 43 B6R0.2 CC(C)=CC(=O)O D18784 [0,0,0,0,0,1|2,0,0]=3 44 B6R0.2 C\C(N)=C/C(N)=S A18256 [0,0,0,0,0,1|2,1,0]=4 45 B3R0.2 CC(=N)N A12781 [2,0,0,0,0,0|2,0,0]=4 46 B5R0.1 CCCC(=O)O B18853 [1,1,0,0,0,0|1,0,1]=4 47 B5R0.1 CNCC(=O)O S18803 [1,1,0,0,0,0|1,0,1]=4 48 B5R0.1 C\C(I)=C\CI D16723 [1,1,0,0,0,0|1,0,0]=3 49 B5R0.3 COC(=O)CN G18901 [1,1,0,0,0,0|1,0,0]=3 50 B7R0.2 COC(=O)C[N+](=O)[O-] M18810 [0,1,0,0,0,1|2,0,0]=4 51 B7R0.2 COC(=O)\C=C(\C)N A18843 [0,1,0,0,0,1|1,0,0]=3 52 B7R0.10 COC(=O)[C@@H](N)CS C7887 [0,2,0,0,0,0|1,0,1]=4 53 B5R1.2 O=C1CCC1 C17719 [1,0,0,1,0,0|0,0,1]=3 54 B5R1.2 O=C1CCN1 A18280 [1,0,0,1,0,0|1,0,0]=3 55 B5R1.2 O=C1COC1 O19064 [1,0,0,1,0,0|0,0,2]=4 56 B7R1.2 CC1=CC(=O)NN1 M2903 [0,0,0,1,0,1|2,0,0]=4 57 B7R1.2 CC1=CC=C(C)N1 D1487 [0,0,0,1,0,1|2,0,0]=4 58 B7R1.2 CC1=CC=C(C)S1 P14109 [0,0,0,1,0,1|2,0,0]=4 59 B7R1.2 CC1=CNC(C)=N1 D12856 [0,0,0,1,0,1|2,0,0]=4 60 B7R1.2 O=C1C=CC(=O)N1 M17760 [0,0,0,1,0,1|0,0,2]=4 61 B7R1.2 O=C1CCC(=O)C1 C13983 [0,0,0,1,0,1|0,0,0]=2 62 B7R1.2 O=C1CNC(=O)O1 O13300 [0,0,0,1,0,1|1,0,0]=3 63 B7R1.2 O=C1CSC(=O)N1 T0472 [0,0,0,1,0,1|1,0,0]=3 64 B7R1.4 C=C1CCOC1=O M11697 [0,1,0,1,0,0|1,0,0]=3 65 B7R1.4 CC1=C(C)SC=N1 D0729 [0,1,0,1,0,0|1,1,0]=4 66 B7R1.4 CC1OCCC1=O M5424 [0,1,0,1,0,0|0,0,2]=4 67 B7R1.4 O=C1OCCC1Br B11067 [0,1,0,1,0,0|1,0,1]=4 68 B7R0.6 C(NC(C)=O)C(=O)O A1250 [0,0,0,0,0,2|1,0,0]=3 69 B7R0.6 CC(=O)CNC(C)=O O12675 [0,0,0,0,0,2|0,0,0]=2 70 B7R0.6 NC(=O)N=NC(N)=O A16684 [0,0,0,0,0,2|2,0,0]=4