0 B5R0.2 CNCCCN M14932 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.2 N#CCCNN C12725 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.2 NCCCCO A18122 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.2 OCCCCBr B18469 [0,0,0,0,0,0|2,0,2]=4 4 B4R0.2 BrCCCBr D18864 [1,0,0,0,0,0|2,0,1]=4 5 B4R0.2 NCCCCl C18780 [1,0,0,0,0,0|2,0,1]=4 6 B4R0.2 NCCCO A18882 [1,0,0,0,0,0|1,0,2]=4 7 B4R0.2 NNCCO H13045 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.1 C=CC(=O)CCC H17062 [0,1,0,0,0,0|2,0,1]=4 9 B6R0.1 C=CC(O)CCN A15818 [0,1,0,0,0,0|3,0,0]=4 10 B6R0.1 CCCC(N)CO A18883 [0,1,0,0,0,0|1,0,2]=4 11 B6R0.1 COCC(N)CO A15709 [0,1,0,0,0,0|0,1,2]=4 12 B6R0.1 COCC(O)CN A13295 [0,1,0,0,0,0|1,1,1]=4 13 B6R0.1 COC[C@H](O)CN A15357 [0,1,0,0,0,0|1,1,1]=4 14 B6R0.4 C=CCCC(=N)N P16910 [0,1,0,0,0,0|2,0,1]=4 15 B6R0.4 CCCCB(O)O B0514 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.4 CN(C)CCCN D2364 [0,1,0,0,0,0|2,0,1]=4 17 B6R0.4 COCCC(=N)N M13848 [0,1,0,0,0,0|1,1,0]=3 18 B6R0.4 NCCCC(=O)O A19243 [0,1,0,0,0,0|2,0,0]=3 19 B6R0.4 O=C(Cl)CCCCl C18875 [0,1,0,0,0,0|2,0,0]=3 20 B6R0.4 O=C([O-])CNCO S17161 [0,1,0,0,0,0|3,0,0]=4 21 B6R0.6 CCCCCCBr S19038 [0,1,0,0,0,0|2,0,1]=4 22 B6R1.1 C1COCCN1 M12430 [0,0,0,1,0,0|2,1,0]=4 23 B6R1.1 C1CSCCN1 T4979 [0,0,0,1,0,0|2,0,0]=3 24 B6R1.2 CC1CCNC1 M17094 [0,0,0,1,0,0|2,0,1]=4 25 B6R1.2 C[C@@H]1CCCN1 M7218 [0,0,0,1,0,0|2,0,1]=4 26 B6R1.2 C[C@H]1CCCN1 M3036 [0,0,0,1,0,0|2,0,1]=4 27 B6R1.2 F[C@H]1CCNC1 F12344 [0,0,0,1,0,0|2,0,1]=4 28 B6R1.2 N[C@@H]1CCNC1 A13883 [0,0,0,1,0,0|2,0,1]=4 29 B6R1.2 N[C@@H]1CCNC1 P6035 [0,0,0,1,0,0|2,0,1]=4 30 B6R1.2 N[C@H]1CCNC1 A6036 [0,0,0,1,0,0|2,0,1]=4 31 B6R1.2 N[C@H]1CCOC1 A19174 [0,0,0,1,0,0|1,1,1]=4 32 B6R1.2 O=C1C=CCC1 C18886 [0,0,0,1,0,0|1,0,1]=3 33 B6R1.2 O=C1C=CSN1 S19312 [0,0,0,1,0,0|1,0,2]=4 34 B6R1.2 O=C1CCSC1 T11319 [0,0,0,1,0,0|0,0,0]=1 35 B6R1.2 O=C1CC[NH2+]N1 P12961 [0,0,0,1,0,0|2,0,0]=3 36 B6R1.2 O=C1NCCO1 O11604 [0,0,0,1,0,0|3,0,0]=4 37 B6R1.2 O[C@@H]1CCNC1 P4795 [0,0,0,1,0,0|1,0,2]=4 38 B6R1.2 O[C@@H]1CCNC1 P4796 [0,0,0,1,0,0|1,0,2]=4 39 B6R1.2 O[C@@H]1CCOC1 H7200 [0,0,0,1,0,0|0,1,2]=4 40 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,1,0,0|1,0,2]=4 41 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,1,0,0|1,0,2]=4 42 B6R1.2 O[C@H]1CCNC1 P6678 [0,0,0,1,0,0|1,0,2]=4 43 B6R1.2 O[C@H]1CCOC1 H2612 [0,0,0,1,0,0|0,1,2]=4 44 B6R1.3 NCCC1CC1 C14004 [0,0,0,1,0,0|2,0,1]=4 45 B6R1.3 NOCC1CC1 C2245 [0,0,0,1,0,0|3,0,0]=4 46 B6R1.4 CN1CCC1N A18235 [0,0,0,1,0,0|2,0,1]=4 47 B6R1.6 COC1CNC1 M19138 [0,0,0,1,0,0|2,1,0]=4 48 B6R1.6 N#CC1CNC1 A18238 [0,0,0,1,0,0|2,0,1]=4 49 B6R1.6 OCC1CNC1 A19210 [0,0,0,1,0,0|1,0,2]=4 50 B5R0.1 CCCC(=O)O B18853 [1,1,0,0,0,0|0,0,0]=2 51 B5R0.1 CCC[C@H](C)O P4807 [1,1,0,0,0,0|0,0,2]=4 52 B5R0.1 CNCC(=O)O S18803 [1,1,0,0,0,0|1,0,0]=3 53 B5R0.1 COCC(=N)N M13846 [1,1,0,0,0,0|1,1,0]=4 54 B5R0.1 COC[C@@H](C)O M5850 [1,1,0,0,0,0|0,1,1]=4 55 B5R0.1 COC[C@H](C)O M5856 [1,1,0,0,0,0|0,1,1]=4 56 B5R0.1 CSCC(=N)N M13847 [1,1,0,0,0,0|1,0,0]=3 57 B5R0.1 N#CCC(N)=O C0404 [1,1,0,0,0,0|1,0,1]=4 58 B5R0.3 C=C[C@H](N)CO A18275 [1,1,0,0,0,0|1,1,0]=4 59 B7R0.2 CCC(N)CC(=O)O A14449 [0,2,0,0,0,0|1,0,0]=3 60 B7R0.2 CCC(N)CC(=O)O A18198 [0,2,0,0,0,0|1,0,0]=3 61 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,2,0,0,0,0|1,0,0]=3 62 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,2,0,0,0,0|1,0,0]=3 63 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,2,0,0,0,0|2,0,0]=4 64 B7R0.2 N[C@H](CO)CC(=O)O A12916 [0,2,0,0,0,0|2,0,0]=4 65 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,2,0,0,0,0|2,0,0]=4 66 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,2,0,0,0,0|2,0,0]=4 67 B7R0.3 C=CCCC(O)CN A13885 [0,2,0,0,0,0|2,0,0]=4 68 B7R0.3 CCCC\C(N)=N/O H14021 [0,2,0,0,0,0|1,0,1]=4 69 B7R0.3 COCC\C(N)=N/O H13784 [0,2,0,0,0,0|0,1,1]=4 70 B7R0.3 CSCC[C@@H](N)CO M6155 [0,2,0,0,0,0|0,0,2]=4 71 B7R0.3 CSCC[C@H](N)CO M6160 [0,2,0,0,0,0|0,0,2]=4 72 B7R0.5 C=CC[C@H](N)C(=O)O A15402 [0,2,0,0,0,0|1,0,1]=4 73 B7R0.5 CCCC(N)C(=O)O N4933 [0,2,0,0,0,0|1,0,0]=3 74 B7R0.5 CCC[C@@H](N)C(=O)O N11127 [0,2,0,0,0,0|1,0,0]=3 75 B7R0.5 CCC[C@H](N)C(=O)O N11126 [0,2,0,0,0,0|1,0,0]=3 76 B7R0.5 CCC[C@H](N)C(=O)O N11126 [0,2,0,0,0,0|1,0,0]=3 77 B7R0.5 NCCC(N)C(=O)O D14772 [0,2,0,0,0,0|2,0,0]=4 78 B7R0.5 NCCC(O)C(=O)O H6206 [0,2,0,0,0,0|2,0,0]=4 79 B7R0.5 NCCC(O)C(=O)O H6206 [0,2,0,0,0,0|2,0,0]=4 80 B7R0.5 NCC[C@H](O)C(=O)O A7207 [0,2,0,0,0,0|2,0,0]=4 81 B7R0.5 N[C@@H](CCO)C(=O)O H5147 [0,2,0,0,0,0|2,0,0]=4 82 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,2,0,0,0,0|2,0,0]=4 83 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,2,0,0,0,0|2,0,0]=4 84 B7R0.5 [NH3+]C(CCBr)C(=O)O A12763 [0,2,0,0,0,0|2,0,0]=4 85 B7R0.4 C=CCNCC(=O)O A18405 [0,2,0,0,0,0|1,0,1]=4 86 B7R0.4 CC(=O)CCCCCl C18888 [0,2,0,0,0,0|1,0,0]=3 87 B7R0.4 CCCCCC(=N)N H14019 [0,2,0,0,0,0|2,0,0]=4 88 B7R0.4 CCOCCC(=N)N E14098 [0,2,0,0,0,0|1,1,0]=4 89 B7R0.4 N=C(N)CCCCCl C16515 [0,2,0,0,0,0|2,0,0]=4 90 B7R0.4 O=C(Cl)CCCCBr B9001 [0,2,0,0,0,0|1,0,0]=3 91 B7R0.6 C(NC(C)=O)C(=O)O A1250 [0,2,0,0,0,0|2,0,0]=4 92 B7R0.6 CC(=O)CNC(C)=O O12675 [0,2,0,0,0,0|2,0,0]=4 93 B7R0.6 CN(C)CCC(=N)N D13681 [0,2,0,0,0,0|2,0,0]=4 94 B7R0.1 C=CCCCOCCl C12942 [0,2,0,0,0,0|1,1,0]=4 95 B5R1.1 C1=CCNC1 P12964 [1,0,0,1,0,0|1,0,1]=4 96 B5R1.2 ClC1CCC1 C18781 [1,0,0,1,0,0|1,0,1]=4 97 B5R1.2 FC1CNC1 F12347 [1,0,0,1,0,0|2,0,0]=4 98 B5R1.2 FC1CNC1 F12347 [1,0,0,1,0,0|2,0,0]=4 99 B5R1.2 NC1CCC1 A18148 [1,0,0,1,0,0|1,0,1]=4 100 B5R1.2 NC1CNC1 A13816 [1,0,0,1,0,0|2,0,0]=4 101 B5R1.2 O=C1CCC1 C17719 [1,0,0,1,0,0|0,0,0]=2 102 B5R1.2 O=C1CCN1 A18280 [1,0,0,1,0,0|1,0,0]=3 103 B5R1.2 O=C1COC1 O19064 [1,0,0,1,0,0|0,1,0]=3 104 B5R1.2 OC1CNC1 H11075 [1,0,0,1,0,0|1,0,1]=4 105 B5R1.3 BrCC1CC1 C1292 [1,0,0,1,0,0|1,0,1]=4 106 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|1,1,0]=4 107 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|1,1,0]=4 108 B5R1.3 ClC[C@H]1CO1 E4754 [1,0,0,1,0,0|1,1,0]=4 109 B5R1.3 N#CC1CC1 C0232 [1,0,0,1,0,0|1,0,1]=4 110 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|1,0,1]=4 111 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|1,0,1]=4 112 B5R1.3 OC[C@@H]1CO1 G4757 [1,0,0,1,0,0|0,1,1]=4 113 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|0,1,1]=4 114 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|0,1,1]=4 115 B7R1.2 O=C1CCC(=O)C1 C13983 [0,1,0,1,0,0|1,0,0]=3 116 B7R1.2 O=C1CSC(=O)N1 T0472 [0,1,0,1,0,0|1,0,1]=4 117 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [0,1,0,1,0,0|2,0,0]=4 118 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,1,0,0|2,0,0]=4 119 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,1,0,0|2,0,0]=4 120 B7R1.2 O=C1C[C@H](O)CO1 H2611 [0,1,0,1,0,0|2,0,0]=4 121 B7R1.3 O=C1C=CCCC1 C17765 [0,1,0,1,0,0|1,0,1]=4 122 B7R1.3 O=C1CCNCC1 P3649 [0,1,0,1,0,0|1,0,0]=3 123 B7R1.3 O=C1CCNCC1 P7276 [0,1,0,1,0,0|1,0,0]=3 124 B7R1.3 O=C1CCOCC1 T11055 [0,1,0,1,0,0|0,1,0]=3 125 B7R1.3 O=C1CNCCN1 P12440 [0,1,0,1,0,0|1,0,0]=3 126 B7R1.4 C=C1CCOC1=O M11697 [0,1,0,1,0,0|1,0,1]=4 127 B7R1.4 CC1OCCC1=O M5424 [0,1,0,1,0,0|0,1,0]=3 128 B7R1.4 CN1CCN=C1S M3268 [0,1,0,1,0,0|1,1,0]=4 129 B7R1.4 CN1SC=CC1=O M5023 [0,1,0,1,0,0|0,0,2]=4 130 B7R1.4 N[C@@H]1CONC1=O C5656 [0,1,0,1,0,0|1,1,0]=4 131 B7R1.4 O=C1OCCC1Br B11067 [0,1,0,1,0,0|2,0,0]=4 132 B7R1.18 N=C(N)C1CCC1 C13015 [0,1,0,1,0,0|2,0,0]=4 133 B7R1.18 O=C(O)C1CCN1 A19377 [0,1,0,1,0,0|2,0,0]=4 134 B7R1.18 O=C(O)C1CNC1 A18761 [0,1,0,1,0,0|1,0,0]=3 135 B7R1.18 O=C(O)C1CNC1 A3585 [0,1,0,1,0,0|1,0,0]=3 136 B7R1.18 O=C(O)C1CNC1 A3585 [0,1,0,1,0,0|1,0,0]=3 137 B7R1.18 O=C(O)[C@@H]1CCN1 A17680 [0,1,0,1,0,0|2,0,0]=4 138 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [0,1,0,1,0,0|2,0,0]=4 139 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [0,1,0,1,0,0|2,0,0]=4 140 B7R1.18 O=C(O)[C@H]1CCN1 A7252 [0,1,0,1,0,0|2,0,0]=4 141 B7R1.20 O=C(O)CC1CC1 C2235 [0,1,0,1,0,0|1,0,0]=3