0 B6R0.1 C=CC(=O)CCC H17062 [0,0,0,0,0,0|1,0,1]=2 1 B6R0.1 CCCC(N)CO A18883 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.1 CCC\C(N)=N/O H14022 [0,0,0,0,0,0|3,0,0]=3 3 B6R0.1 CCOC(=O)CN A14488 [0,0,0,0,0,0|3,0,0]=3 4 B6R0.1 CCO\C(C)=N/O H17707 [0,0,0,0,0,0|4,0,0]=4 5 B6R0.1 CNCC(=O)OC M5408 [0,0,0,0,0,0|1,0,0]=1 6 B6R0.1 COC\C(N)=N/O H13783 [0,0,0,0,0,0|4,0,0]=4 7 B6R0.1 N#CCC(=O)NN C5401 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.1 N\C(CCCl)=N/O C13124 [0,0,0,0,0,0|4,0,0]=4 9 B6R0.1 N\C(CCO)=N/O D13760 [0,0,0,0,0,0|4,0,0]=4 10 B6R0.1 [C-]#[N+]CC(=O)OC M14376 [0,0,0,0,0,0|1,0,1]=2 11 B5R0.1 CCCC(=O)O B18853 [1,0,0,0,0,0|0,0,0]=1 12 B5R0.1 CCC[C@H](C)O P4807 [1,0,0,0,0,0|0,0,2]=3 13 B5R0.1 CNCC(=O)O S18803 [1,0,0,0,0,0|1,0,0]=2 14 B5R0.1 COCC(=N)N M13846 [1,0,0,0,0,0|3,0,0]=4 15 B5R0.1 COC[C@@H](C)O M5850 [1,0,0,0,0,0|1,0,2]=4 16 B5R0.1 COC[C@H](C)O M5856 [1,0,0,0,0,0|1,0,2]=4 17 B5R0.1 CSCC(=N)N M13847 [1,0,0,0,0,0|3,0,0]=4 18 B5R0.1 C\C(I)=C\CI D16723 [1,0,0,0,0,0|2,0,1]=4 19 B5R0.1 N#CCC(N)=O C0404 [1,0,0,0,0,0|2,0,1]=4 20 B5R0.2 CNCCCN M14932 [1,0,0,0,0,0|2,0,1]=4 21 B5R0.3 COC(=O)CN G18901 [1,0,0,0,0,0|1,0,0]=2 22 B7R0.2 COC(=O)C[N+](=O)[O-] M18810 [0,1,0,0,0,0|2,0,0]=3 23 B7R0.2 COC(=O)\C=C(\C)N A18843 [0,1,0,0,0,0|0,0,2]=3 24 B7R0.3 CCCC\C(N)=N/O H14021 [0,1,0,0,0,0|3,0,0]=4 25 B7R0.3 COC(=O)\C=C\CBr M1565 [0,1,0,0,0,0|0,0,2]=3 26 B7R0.3 COCC\C(N)=N/O H13784 [0,1,0,0,0,0|3,0,0]=4 27 B7R0.3 N\C(CCCBr)=N\O B13671 [0,1,0,0,0,0|3,0,0]=4 28 B7R0.5 CCOC(=O)C(F)Br E1920 [0,1,0,0,0,0|3,0,0]=4 29 B7R0.5 CCOC(=O)C(F)F E5215 [0,1,0,0,0,0|3,0,0]=4 30 B7R0.7 COCC(=O)COC D12730 [0,1,0,0,0,0|1,0,0]=2 31 B7R0.7 COCC(Cl)COC C16846 [0,1,0,0,0,0|2,0,1]=4 32 B7R0.7 COCC(N)COC A13333 [0,1,0,0,0,0|2,0,1]=4 33 B7R0.7 COCC(O)COC D12731 [0,1,0,0,0,0|1,0,2]=4 34 B7R0.7 [C-]#[N+]CC(=O)OCC E14341 [0,1,0,0,0,0|1,0,1]=3 35 B7R0.10 COC(=O)[C@@H](N)CS C7887 [0,1,0,0,0,0|1,0,0]=2 36 B7R1.1 CCC1CCCN1 E15991 [0,0,0,1,0,0|2,0,1]=4 37 B7R1.2 O=C1CCC(=O)C1 C13983 [0,0,0,1,0,0|2,0,1]=4 38 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [0,0,0,1,0,0|1,0,0]=2 39 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,0,0,1,0,0|2,0,0]=3 40 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,0,0,1,0,0|2,0,0]=3 41 B7R1.2 O=C1C[C@H](O)CO1 H2611 [0,0,0,1,0,0|1,0,0]=2 42 B7R1.3 BrC1CCCCN1 B7610 [0,0,0,1,0,0|2,0,1]=4 43 B7R1.3 CC1CCCCN1 M6451 [0,0,0,1,0,0|2,0,1]=4 44 B7R1.3 CN1CCCCC1 M3042 [0,0,0,1,0,0|3,0,0]=4 45 B7R1.3 C[C@H]1CCCCN1 M3041 [0,0,0,1,0,0|2,0,1]=4 46 B7R1.3 NN1CCCCC1 A3686 [0,0,0,1,0,0|3,0,0]=4 47 B7R1.3 O=C1C=CCCC1 C17765 [0,0,0,1,0,0|1,0,1]=3 48 B7R1.3 O=C1CCNCC1 P3649 [0,0,0,1,0,0|2,0,0]=3 49 B7R1.3 O=C1CCNCC1 P7276 [0,0,0,1,0,0|2,0,0]=3 50 B7R1.3 O=C1CCOCC1 T11055 [0,0,0,1,0,0|2,0,0]=3 51 B7R1.3 O=C1CNCCN1 P12440 [0,0,0,1,0,0|2,0,0]=3 52 B7R1.4 C=C1CCOC1=O M11697 [0,0,0,1,0,0|2,0,1]=4 53 B7R1.4 CC1OCCC1=O M5424 [0,0,0,1,0,0|2,0,0]=3 54 B7R1.4 CN1CCN=C1S M3268 [0,0,0,1,0,0|2,1,0]=4 55 B7R1.4 O=C1OCCC1Br B11067 [0,0,0,1,0,0|3,0,0]=4 56 B7R1.22 N\C(=N/O)C1CC1 H13012 [0,0,0,1,0,0|3,0,0]=4 57 B4R0.1 CC(=O)NO A3293 [2,0,0,0,0,0|2,0,0]=4 58 B4R0.1 CCC(=N)N P12993 [2,0,0,0,0,0|2,0,0]=4 59 B4R0.1 CC[C@@H](C)O B4806 [2,0,0,0,0,0|0,0,2]=4 60 B4R0.1 CC[C@H](C)O B4805 [2,0,0,0,0,0|0,0,2]=4 61 B4R0.2 NCCCO A18882 [2,0,0,0,0,0|1,0,1]=4 62 B6R0.2 C(C(=O)O)N(C)C D18801 [1,1,0,0,0,0|1,0,0]=3 63 B6R0.2 CC(C)=CC(=O)O D18784 [1,1,0,0,0,0|0,0,2]=4 64 B6R0.2 CC(C)CC(=N)N M13844 [1,1,0,0,0,0|2,0,0]=4 65 B6R0.3 CCC(C)C(=N)N M13845 [1,1,0,0,0,0|2,0,0]=4 66 B6R0.3 CCC(N)C(=O)O A2780 [1,1,0,0,0,0|0,0,0]=2 67 B6R0.3 CC[C@H](N)C(=O)O H17729 [1,1,0,0,0,0|0,0,0]=2 68 B6R0.3 CC[C@H](N)C(N)=O A3220 [1,1,0,0,0,0|1,0,0]=3 69 B6R0.3 CC[C@H](N)C(N)=O A3220 [1,1,0,0,0,0|1,0,0]=3 70 B6R0.3 NCC(N)C(=O)O D14331 [1,1,0,0,0,0|1,0,0]=3 71 B6R0.3 NCC(N)C(=O)O D14332 [1,1,0,0,0,0|1,0,0]=3 72 B6R0.3 NC[C@H](N)C(=O)O A18206 [1,1,0,0,0,0|1,0,0]=3 73 B6R0.3 NC[C@H](O)C(=O)O I4023 [1,1,0,0,0,0|1,0,0]=3 74 B6R0.3 N[C@@H](CS)C(=O)O C0937 [1,1,0,0,0,0|1,0,0]=3 75 B6R0.3 N[C@@H](CS)C(=O)O C0937 [1,1,0,0,0,0|1,0,0]=3 76 B6R0.3 N[C@@H](CS)C(=O)O C2088 [1,1,0,0,0,0|1,0,0]=3 77 B6R0.3 N[C@@H](CS)C(=O)O C2088 [1,1,0,0,0,0|1,0,0]=3 78 B6R0.3 N[C@H](CO)C(=O)O S5985 [1,1,0,0,0,0|1,0,0]=3 79 B6R0.3 N[C@H](CS)C(=O)O C6089 [1,1,0,0,0,0|1,0,0]=3 80 B6R0.4 CCCCB(O)O B0514 [1,1,0,0,0,0|1,0,1]=4 81 B6R0.4 CN(C)CCCN D2364 [1,1,0,0,0,0|2,0,0]=4 82 B6R0.4 COCCC(=N)N M13848 [1,1,0,0,0,0|2,0,0]=4 83 B6R0.4 NCCCC(=O)O A19243 [1,1,0,0,0,0|0,0,0]=2 84 B6R0.4 O=C(Cl)CCCCl C18875 [1,1,0,0,0,0|1,0,0]=3 85 B6R0.4 O=C([O-])CNCO S17161 [1,1,0,0,0,0|1,0,1]=4 86 B6R0.5 NCCS(=O)(=O)O T13277 [1,1,0,0,0,0|2,0,0]=4 87 B6R0.6 CCCCCCBr S19038 [1,1,0,0,0,0|1,0,1]=4 88 B8R0.2 CCC(C)C(=O)C(=O)O M13252 [0,2,0,0,0,0|2,0,0]=4 89 B8R0.2 COC(=O)[C@@H](N)C(C)C V7757 [0,2,0,0,0,0|0,0,0]=2 90 B8R0.2 COC(=O)[C@@H](N)[C@@H](C)O T7815 [0,2,0,0,0,0|0,0,0]=2 91 B8R0.1 CCOC(=O)\C=C\CBr E1566 [0,2,0,0,0,0|0,0,2]=4 92 B8R0.3 CCOC(=O)C(C)CN A14614 [0,2,0,0,0,0|1,0,0]=3 93 B8R0.3 CCOC(=O)C(N)C#N E14057 [0,2,0,0,0,0|1,0,1]=4 94 B8R0.3 CCOC(=O)[C@@H](N)CS C8432 [0,2,0,0,0,0|1,0,0]=3 95 B8R0.3 COC(=O)C(Br)CCBr M18995 [0,2,0,0,0,0|0,0,0]=2 96 B8R0.3 COC(=O)C(Br)CCBr M18995 [0,2,0,0,0,0|0,0,0]=2 97 B8R0.3 COC(=O)C(N)CCBr M13176 [0,2,0,0,0,0|0,0,0]=2 98 B8R0.3 COC(=O)[C@@H](N)CCBr M13187 [0,2,0,0,0,0|0,0,0]=2 99 B8R0.31 COP(=O)(CCO)OC D11669 [0,2,0,0,0,0|2,0,0]=4 100 B6R1.2 C[C@@H]1CCCN1 M7218 [1,0,0,1,0,0|1,0,1]=4 101 B6R1.2 C[C@H]1CCCN1 M3036 [1,0,0,1,0,0|1,0,1]=4 102 B6R1.2 O=C1C=CCC1 C18886 [1,0,0,1,0,0|0,0,2]=4 103 B6R1.2 O=C1CCSC1 T11319 [1,0,0,1,0,0|1,0,0]=3 104 B6R1.2 O=C1CC[NH2+]N1 P12961 [1,0,0,1,0,0|2,0,0]=4 105 B6R1.2 O=C1NCCO1 O11604 [1,0,0,1,0,0|1,0,0]=3 106 B6R1.11 CC(=O)C1CC1 C0960 [1,0,0,1,0,0|0,0,0]=2 107 B6R1.11 O=C(O)C1CC1 C1203 [1,0,0,1,0,0|0,0,0]=2 108 B6R1.1 C1COCCN1 M12430 [1,0,0,1,0,0|1,0,1]=4 109 B6R1.6 COC1CNC1 M19138 [1,0,0,1,0,0|1,0,1]=4 110 B8R1.1 CCC1=NC(C)CN1 E1868 [0,1,0,1,0,0|2,0,0]=4 111 B8R1.1 O=C1CC[C@@H](CBr)N1 B12676 [0,1,0,1,0,0|2,0,0]=4 112 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [0,1,0,1,0,0|2,0,0]=4 113 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [0,1,0,1,0,0|2,0,0]=4 114 B8R1.4 NC1=CC(=O)CCC1 A11848 [0,1,0,1,0,0|1,0,1]=4 115 B8R1.4 O=C1C=C(Cl)CCC1 C14310 [0,1,0,1,0,0|1,0,1]=4 116 B8R1.18 CC1=C(C)OC(=O)O1 D0822 [0,1,0,1,0,0|1,0,1]=4 117 B8R1.18 N[C@@H]1CC(=O)OC1=O A18191 [0,1,0,1,0,0|1,0,1]=4 118 B8R1.51 O=S1(=O)CC(Br)CO1 B14260 [0,1,0,1,0,0|2,0,0]=4 119 B8R1.2 COC1CCCNC1 M14733 [0,1,0,1,0,0|1,0,1]=4 120 B8R1.2 N#CC1=CCCCO1 D16193 [0,1,0,1,0,0|1,0,1]=4 121 B8R1.3 CN1CCC(=O)CC1 M3185 [0,1,0,1,0,0|1,0,0]=3 122 B8R1.3 O=C1CCC(O)CC1 H15821 [0,1,0,1,0,0|1,0,0]=3 123 B8R1.3 O=C1CC[C@H](O)CN1 H14910 [0,1,0,1,0,0|1,0,0]=3 124 B8R1.5 CC1CNCCC1=O M11274 [0,1,0,1,0,0|1,0,0]=3 125 B8R1.5 CC1CNCCC1=O M19160 [0,1,0,1,0,0|1,0,0]=3 126 B8R1.5 CC1NCCNC1=O M17109 [0,1,0,1,0,0|2,0,0]=4 127 B8R1.5 N[C@H]1CCCNC1=O A18130 [0,1,0,1,0,0|1,0,0]=3 128 B8R1.38 COC(=O)C1CCN1 M19139 [0,1,0,1,0,0|0,0,0]=2 129 B8R1.11 C=CN1CCCC1=O P0980 [0,1,0,1,0,0|1,0,1]=4 130 B8R1.11 N#CC1CCCC1=O C17014 [0,1,0,1,0,0|1,0,1]=4 131 B8R1.11 O=C1CNCN1CO H13318 [0,1,0,1,0,0|2,0,0]=4