0 B4R0.1 CC(=O)NO A3293 [0,0,0,0,0,0|1,0,1]=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|3,0,1]=4 3 B4R0.1 CC[C@@H](C)O B4806 [0,0,0,0,0,0|1,0,3]=4 4 B4R0.1 CC[C@H](C)O B4805 [0,0,0,0,0,0|1,0,3]=4 5 B4R0.1 CSC(=N)N M13864 [0,0,0,0,0,0|4,0,0]=4 6 B4R0.1 C[C@@H](Cl)CO C4812 [0,0,0,0,0,0|1,0,3]=4 7 B4R0.1 C[C@@H](N)CN D1041 [0,0,0,0,0,0|2,0,2]=4 8 B4R0.1 C[C@@H](N)CN D7317 [0,0,0,0,0,0|2,0,2]=4 9 B4R0.1 C[C@@H](N)CO A1425 [0,0,0,0,0,0|1,0,3]=4 10 B4R0.1 C[C@@H](O)CCl C4810 [0,0,0,0,0,0|1,0,3]=4 11 B4R0.1 C[C@@H](O)CCl C4810 [0,0,0,0,0,0|1,0,3]=4 12 B4R0.1 C[C@@H](O)CN A6198 [0,0,0,0,0,0|1,0,3]=4 13 B4R0.1 C[C@@H](O)CN A6198 [0,0,0,0,0,0|1,0,3]=4 14 B4R0.1 C[C@@H](O)CO P2644 [0,0,0,0,0,0|0,0,4]=4 15 B4R0.1 C[C@@H](O)CO P2644 [0,0,0,0,0,0|0,0,4]=4 16 B4R0.1 C[C@H](Cl)CO C4811 [0,0,0,0,0,0|1,0,3]=4 17 B4R0.1 C[C@H](N)CO A5008 [0,0,0,0,0,0|1,0,3]=4 18 B4R0.1 C[C@H](N)CO A5008 [0,0,0,0,0,0|1,0,3]=4 19 B4R0.1 C[C@H](O)CCl C4809 [0,0,0,0,0,0|1,0,3]=4 20 B4R0.1 C[C@H](O)CCl C4809 [0,0,0,0,0,0|1,0,3]=4 21 B4R0.1 C[C@H](O)CN A5854 [0,0,0,0,0,0|1,0,3]=4 22 B4R0.1 C[C@H](O)CO P6701 [0,0,0,0,0,0|0,0,4]=4 23 B4R0.1 C\C(N)=N\O H13104 [0,0,0,0,0,0|2,0,1]=3 24 B4R0.1 N=C(N)CF F14053 [0,0,0,0,0,0|3,0,1]=4 25 B4R0.1 N=C(N)CN A17678 [0,0,0,0,0,0|3,0,1]=4 26 B4R0.1 NC(=O)NO H13275 [0,0,0,0,0,0|2,0,1]=3 27 B3R0.2 CC(=N)N A12781 [1,0,0,0,0,0|2,0,0]=3 28 B5R0.1 C=CCC(=N)N V13123 [0,1,0,0,0,0|3,0,0]=4 29 B5R0.1 CCCC(=O)O B18853 [0,1,0,0,0,0|2,0,1]=4 30 B5R0.1 CNCC(=O)O S18803 [0,1,0,0,0,0|2,0,1]=4 31 B5R0.1 C\C(I)=C\CI D16723 [0,1,0,0,0,0|2,0,0]=3 32 B5R0.1 N#CCC(N)=O C0404 [0,1,0,0,0,0|2,0,1]=4 33 B5R0.3 C=C(CCl)CCl C19303 [0,1,0,0,0,0|2,0,1]=4 34 B5R0.3 C=C[C@H](N)CO A18275 [0,1,0,0,0,0|2,0,1]=4 35 B5R0.3 COC(=O)CN G18901 [0,1,0,0,0,0|1,0,1]=3 36 B5R0.3 N\C(CF)=N\O F14052 [0,1,0,0,0,0|2,0,1]=4 37 B5R0.5 CC(=O)C(C)O A1243 [0,1,0,0,0,0|0,0,2]=3 38 B5R0.5 CC(Br)C(=O)O B18872 [0,1,0,0,0,0|1,0,1]=3 39 B5R0.5 CC(C)C(=N)N M12995 [0,1,0,0,0,0|2,0,1]=4 40 B5R0.5 CC(C)C(N)=O I11048 [0,1,0,0,0,0|1,0,1]=3 41 B5R0.5 CC(Cl)C(=O)Cl C18873 [0,1,0,0,0,0|1,0,1]=3 42 B5R0.5 CC(O)C(=N)N H13779 [0,1,0,0,0,0|1,0,2]=4 43 B5R0.5 CN(C)C(=N)N D13765 [0,1,0,0,0,0|3,0,0]=4 44 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [0,1,0,0,0,0|1,0,1]=3 45 B5R0.5 C[C@@H](N)C(=O)O A6086 [0,1,0,0,0,0|1,0,1]=3 46 B5R0.5 C[C@@H](O)C(=N)N H16733 [0,1,0,0,0,0|1,0,2]=4 47 B5R0.5 C[C@H](Cl)C(=O)O C4804 [0,1,0,0,0,0|1,0,1]=3 48 B5R0.5 C[C@H](N)C(N)=O A6327 [0,1,0,0,0,0|1,0,1]=3 49 B5R0.5 O=C([O-])C(Cl)Cl S19114 [0,1,0,0,0,0|2,0,1]=4 50 B5R1.2 O=C1CCC1 C17719 [0,0,0,1,0,0|1,0,1]=3 51 B5R1.2 O=C1CCN1 A18280 [0,0,0,1,0,0|2,0,0]=3 52 B5R1.2 O=C1COC1 O19064 [0,0,0,1,0,0|0,0,2]=3 53 B2R0.1 CNC M12422 [2,0,0,0,0,0|1,0,1]=4 54 B6R0.1 C=CC(=O)CCC H17062 [0,2,0,0,0,0|1,0,0]=3 55 B6R0.1 CCOC(=O)CN A14488 [0,2,0,0,0,0|1,0,1]=4 56 B6R0.1 CNCC(=O)OC M5408 [0,2,0,0,0,0|1,0,1]=4 57 B6R0.1 N#CCC(=O)NN C5401 [0,2,0,0,0,0|2,0,0]=4 58 B6R0.1 [C-]#[N+]CC(=O)OC M14376 [0,2,0,0,0,0|1,0,1]=4 59 B6R0.2 C(C(=O)O)N(C)C D18801 [0,2,0,0,0,0|2,0,0]=4 60 B6R0.2 CC(C)=CC(=O)O D18784 [0,2,0,0,0,0|1,0,0]=3 61 B6R0.2 C\C(N)=C/C(N)=S A18256 [0,2,0,0,0,0|1,1,0]=4 62 B6R0.3 CCC(N)C(=O)O A2780 [0,2,0,0,0,0|1,0,1]=4 63 B6R0.3 CC[C@H](N)C(=O)O H17729 [0,2,0,0,0,0|1,0,1]=4 64 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,2,0,0,0,0|1,0,1]=4 65 B6R0.3 CC[C@H](N)C(N)=O A3220 [0,2,0,0,0,0|1,0,1]=4 66 B6R0.3 COC(=O)[C@H](C)Cl M7191 [0,2,0,0,0,0|1,0,1]=4 67 B6R0.3 NCC(N)C(=O)O D14331 [0,2,0,0,0,0|1,0,1]=4 68 B6R0.3 NCC(N)C(=O)O D14332 [0,2,0,0,0,0|1,0,1]=4 69 B6R0.3 NC[C@H](N)C(=O)O A18206 [0,2,0,0,0,0|1,0,1]=4 70 B6R0.3 NC[C@H](O)C(=O)O I4023 [0,2,0,0,0,0|0,0,2]=4 71 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,2,0,0,0,0|1,0,1]=4 72 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,2,0,0,0,0|1,0,1]=4 73 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,2,0,0,0,0|1,0,1]=4 74 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,2,0,0,0,0|1,0,1]=4 75 B6R0.3 N[C@H](CO)C(=O)O S5985 [0,2,0,0,0,0|1,0,1]=4 76 B6R0.3 N[C@H](CS)C(=O)O C6089 [0,2,0,0,0,0|1,0,1]=4 77 B6R0.7 CC(=O)C(F)(F)F T19014 [0,2,0,0,0,0|1,0,1]=4 78 B6R0.7 CC(C)(C)C(=O)Cl P18804 [0,2,0,0,0,0|1,0,1]=4 79 B6R0.7 O=C([O-])P(=O)([O-])[O-] F11498 [0,2,0,0,0,0|2,0,0]=4 80 B6R0.7 O=C([O-])P(=O)([O-])[O-] F11498 [0,2,0,0,0,0|2,0,0]=4 81 B6R1.2 CC1=CNC=N1 M0110 [0,1,0,1,0,0|2,0,0]=4 82 B6R1.2 CC1=CON=C1 M14375 [0,1,0,1,0,0|1,0,1]=4 83 B6R1.2 CC1=NC=CN1 M18847 [0,1,0,1,0,0|2,0,0]=4 84 B6R1.2 CC1=NC=CS1 M17737 [0,1,0,1,0,0|1,1,0]=4 85 B6R1.2 CC1=NNC=N1 M07295 [0,1,0,1,0,0|2,0,0]=4 86 B6R1.2 CC1=NNC=N1 M07295 [0,1,0,1,0,0|2,0,0]=4 87 B6R1.2 O=C1C=CCC1 C18886 [0,1,0,1,0,0|1,0,0]=3 88 B6R1.2 O=C1C=CSN1 S19312 [0,1,0,1,0,0|1,1,0]=4 89 B6R1.2 O=C1CCSC1 T11319 [0,1,0,1,0,0|0,1,1]=4 90 B6R1.2 O=C1CC[NH2+]N1 P12961 [0,1,0,1,0,0|2,0,0]=4 91 B6R1.2 O=C1NCCO1 O11604 [0,1,0,1,0,0|2,0,0]=4 92 B6R1.11 CC(=O)C1CC1 C0960 [0,1,0,1,0,0|1,0,1]=4 93 B6R1.11 O=C(O)C1CC1 C1203 [0,1,0,1,0,0|1,0,1]=4