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|1,0,2]=3 3 B5R0.2 OCCCCBr B18469 [0,0,0,0,0,0|1,0,2]=3 4 B4R0.2 BrCCCBr D18864 [1,0,0,0,0,0|2,0,0]=3 5 B4R0.2 NCCCCl C18780 [1,0,0,0,0,0|2,0,0]=3 6 B4R0.2 NCCCO A18882 [1,0,0,0,0,0|1,0,1]=3 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|1,0,1]=3 9 B6R0.1 C=CC(O)CCN A15818 [0,1,0,0,0,0|2,0,0]=3 10 B6R0.1 CCCC(N)CO A18883 [0,1,0,0,0,0|0,0,2]=3 11 B6R0.1 CCC\C(N)=N/O H14022 [0,1,0,0,0,0|1,0,2]=4 12 B6R0.1 COCC(N)CO A15709 [0,1,0,0,0,0|1,0,2]=4 13 B6R0.1 COCC(O)CN A13295 [0,1,0,0,0,0|2,0,1]=4 14 B6R0.1 COC[C@H](O)CN A15357 [0,1,0,0,0,0|2,0,1]=4 15 B6R0.1 N#CC[C@@H](O)CCl C4765 [0,1,0,0,0,0|2,0,1]=4 16 B6R0.1 N#CC[C@H](O)CCl C4764 [0,1,0,0,0,0|2,0,1]=4 17 B6R0.1 OCC[C@@H](O)CO B7203 [0,1,0,0,0,0|1,0,2]=4 18 B6R0.4 C=CCCC(=N)N P16910 [0,1,0,0,0,0|1,0,2]=4 19 B6R0.4 CCCCB(O)O B0514 [0,1,0,0,0,0|1,0,1]=3 20 B6R0.4 CC\C=C\C(=N)N P16911 [0,1,0,0,0,0|1,0,2]=4 21 B6R0.4 CN(C)CCCN D2364 [0,1,0,0,0,0|2,0,1]=4 22 B6R0.4 COCCC(=N)N M13848 [0,1,0,0,0,0|2,0,0]=3 23 B6R0.4 N=C(N)NCCS M17502 [0,1,0,0,0,0|3,0,0]=4 24 B6R0.4 NCCCC(=O)O A19243 [0,1,0,0,0,0|1,0,0]=2 25 B6R0.4 O=C(Cl)CCCCl C18875 [0,1,0,0,0,0|1,0,0]=2 26 B6R0.4 O=C([O-])CNCO S17161 [0,1,0,0,0,0|2,0,0]=3 27 B6R0.6 CCCCCCBr S19038 [0,1,0,0,0,0|1,0,1]=3 28 B6R0.6 ICCOCCI I12663 [0,1,0,0,0,0|2,0,1]=4 29 B6R1.1 C1COCCN1 M12430 [0,0,0,1,0,0|1,0,2]=4 30 B6R1.1 C1CSCCN1 T4979 [0,0,0,1,0,0|1,1,1]=4 31 B6R1.2 CC1CCNC1 M17094 [0,0,0,1,0,0|2,0,0]=3 32 B6R1.2 C[C@@H]1CCCN1 M7218 [0,0,0,1,0,0|1,0,1]=3 33 B6R1.2 C[C@H]1CCCN1 M3036 [0,0,0,1,0,0|1,0,1]=3 34 B6R1.2 F[C@H]1CCNC1 F12344 [0,0,0,1,0,0|2,0,1]=4 35 B6R1.2 NC1=NCCS1 A5327 [0,0,0,1,0,0|3,0,0]=4 36 B6R1.2 NC1=NCCS1 E5676 [0,0,0,1,0,0|3,0,0]=4 37 B6R1.2 N[C@@H]1CCNC1 A13883 [0,0,0,1,0,0|2,0,1]=4 38 B6R1.2 N[C@@H]1CCNC1 P6035 [0,0,0,1,0,0|2,0,1]=4 39 B6R1.2 N[C@H]1CCNC1 A6036 [0,0,0,1,0,0|2,0,1]=4 40 B6R1.2 N[C@H]1CCOC1 A19174 [0,0,0,1,0,0|2,0,1]=4 41 B6R1.2 O=C1C=CCC1 C18886 [0,0,0,1,0,0|0,0,2]=3 42 B6R1.2 O=C1CCSC1 T11319 [0,0,0,1,0,0|1,0,0]=2 43 B6R1.2 O=C1CC[NH2+]N1 P12961 [0,0,0,1,0,0|2,0,0]=3 44 B6R1.2 O=C1NCCO1 O11604 [0,0,0,1,0,0|2,0,0]=3 45 B6R1.2 O[C@@H]1CCNC1 P4795 [0,0,0,1,0,0|1,0,2]=4 46 B6R1.2 O[C@@H]1CCNC1 P4796 [0,0,0,1,0,0|1,0,2]=4 47 B6R1.2 O[C@@H]1CCOC1 H7200 [0,0,0,1,0,0|1,0,2]=4 48 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,1,0,0|1,0,2]=4 49 B6R1.2 O[C@H]1CCNC1 H6043 [0,0,0,1,0,0|1,0,2]=4 50 B6R1.2 O[C@H]1CCNC1 P6678 [0,0,0,1,0,0|1,0,2]=4 51 B6R1.2 O[C@H]1CCOC1 H2612 [0,0,0,1,0,0|1,0,2]=4 52 B6R1.3 NCCC1CC1 C14004 [0,0,0,1,0,0|1,0,1]=3 53 B6R1.3 NOCC1CC1 C2245 [0,0,0,1,0,0|2,0,0]=3 54 B6R1.4 CN1CCC1N A18235 [0,0,0,1,0,0|2,0,1]=4 55 B6R1.6 COC1CNC1 M19138 [0,0,0,1,0,0|3,0,0]=4 56 B6R1.6 N#CC1CNC1 A18238 [0,0,0,1,0,0|2,0,1]=4 57 B6R1.6 OCC1CNC1 A19210 [0,0,0,1,0,0|1,0,2]=4 58 B6R1.6 OC[C@@H]1CCN1 A19140 [0,0,0,1,0,0|1,0,2]=4 59 B5R0.1 CCCC(=O)O B18853 [1,1,0,0,0,0|0,0,0]=2 60 B5R0.1 CCC[C@H](C)O P4807 [1,1,0,0,0,0|0,0,1]=3 61 B5R0.1 CNCC(=O)O S18803 [1,1,0,0,0,0|1,0,0]=3 62 B5R0.1 COCC(=N)N M13846 [1,1,0,0,0,0|2,0,0]=4 63 B5R0.1 COC[C@@H](C)O M5850 [1,1,0,0,0,0|1,0,1]=4 64 B5R0.1 COC[C@H](C)O M5856 [1,1,0,0,0,0|1,0,1]=4 65 B5R0.1 CSCC(=N)N M13847 [1,1,0,0,0,0|2,0,0]=4 66 B5R0.1 N#CCC(N)=O C0404 [1,1,0,0,0,0|1,0,1]=4 67 B5R0.3 C=C[C@H](N)CO A18275 [1,1,0,0,0,0|1,0,1]=4 68 B5R0.3 CC(CN)CO A15437 [1,1,0,0,0,0|1,0,1]=4 69 B5R0.3 ClCC(Br)CBr D10531 [1,1,0,0,0,0|2,0,0]=4 70 B5R0.3 NC[C@@H](O)CO A4797 [1,1,0,0,0,0|1,0,1]=4 71 B5R0.3 NC[C@H](O)CO P6783 [1,1,0,0,0,0|1,0,1]=4 72 B5R0.3 NC[C@H](O)CO P6783 [1,1,0,0,0,0|1,0,1]=4 73 B5R0.3 OC[C@@H](O)CCl C4763 [1,1,0,0,0,0|1,0,1]=4 74 B5R0.3 OC[C@@H](O)CCl C4763 [1,1,0,0,0,0|1,0,1]=4 75 B5R0.3 OC[C@H](O)CCl C4762 [1,1,0,0,0,0|1,0,1]=4 76 B5R0.3 OC[C@H](O)CCl C4762 [1,1,0,0,0,0|1,0,1]=4 77 B7R0.2 CC(C)C[C@H](N)CO L2031 [0,2,0,0,0,0|0,0,2]=4 78 B7R0.2 CCC(N)CC(=O)O A14449 [0,2,0,0,0,0|0,0,0]=2 79 B7R0.2 CCC(N)CC(=O)O A18198 [0,2,0,0,0,0|0,0,0]=2 80 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,2,0,0,0,0|0,0,0]=2 81 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,2,0,0,0,0|0,0,0]=2 82 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,2,0,0,0,0|1,0,0]=3 83 B7R0.2 N[C@H](CO)CC(=O)O A12916 [0,2,0,0,0,0|1,0,0]=3 84 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,2,0,0,0,0|1,0,0]=3 85 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,2,0,0,0,0|1,0,0]=3 86 B7R0.3 C=CCCC(O)CN A13885 [0,2,0,0,0,0|1,0,0]=3 87 B7R0.3 CCCCC(O)CN A13447 [0,2,0,0,0,0|0,0,2]=4 88 B7R0.3 CCCC\C(N)=N/O H14021 [0,2,0,0,0,0|0,0,1]=3 89 B7R0.3 CCOCC(O)CN A15120 [0,2,0,0,0,0|1,0,1]=4 90 B7R0.3 COCC\C(N)=N/O H13784 [0,2,0,0,0,0|1,0,1]=4 91 B7R0.3 CSCC[C@@H](N)CO M6155 [0,2,0,0,0,0|0,0,2]=4 92 B7R0.3 CSCC[C@H](N)CO M6160 [0,2,0,0,0,0|0,0,2]=4 93 B7R0.3 N\C(CCCBr)=N\O B13671 [0,2,0,0,0,0|1,0,1]=4 94 B7R0.5 C=CC[C@H](N)C(=O)O A15402 [0,2,0,0,0,0|0,0,2]=4 95 B7R0.5 CCCC(N)C(=O)O N4933 [0,2,0,0,0,0|0,0,0]=2 96 B7R0.5 CCC[C@@H](N)C(=O)O N11127 [0,2,0,0,0,0|0,0,0]=2 97 B7R0.5 CCC[C@H](N)C(=O)O N11126 [0,2,0,0,0,0|0,0,0]=2 98 B7R0.5 CCC[C@H](N)C(=O)O N11126 [0,2,0,0,0,0|0,0,0]=2 99 B7R0.5 NCCC(N)C(=O)O D14772 [0,2,0,0,0,0|1,0,0]=3 100 B7R0.5 NCCC(O)C(=O)O H6206 [0,2,0,0,0,0|1,0,0]=3 101 B7R0.5 NCCC(O)C(=O)O H6206 [0,2,0,0,0,0|1,0,0]=3 102 B7R0.5 NCC[C@H](O)C(=O)O A7207 [0,2,0,0,0,0|1,0,0]=3 103 B7R0.5 N[C@@H](CCO)C(=O)O H5147 [0,2,0,0,0,0|1,0,0]=3 104 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,2,0,0,0,0|1,0,0]=3 105 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,2,0,0,0,0|1,0,0]=3 106 B7R0.5 [NH3+]C(CCBr)C(=O)O A12763 [0,2,0,0,0,0|1,0,0]=3 107 B7R0.7 COCC(Cl)COC C16846 [0,2,0,0,0,0|2,0,0]=4 108 B7R0.7 COCC(N)COC A13333 [0,2,0,0,0,0|2,0,0]=4 109 B7R0.7 COCC(O)COC D12731 [0,2,0,0,0,0|2,0,0]=4 110 B7R0.4 C=CCNCC(=O)O A18405 [0,2,0,0,0,0|0,0,2]=4 111 B7R0.4 CC(=O)CCCCCl C18888 [0,2,0,0,0,0|0,0,0]=2 112 B7R0.4 CCCCCC(=N)N H14019 [0,2,0,0,0,0|1,0,0]=3 113 B7R0.4 CCOCCC(=N)N E14098 [0,2,0,0,0,0|1,0,0]=3 114 B7R0.4 N=C(N)CCCCCl C16515 [0,2,0,0,0,0|1,0,0]=3 115 B7R0.4 O=C(Cl)CCCCBr B9001 [0,2,0,0,0,0|0,0,0]=2 116 B7R0.6 C(NC(C)=O)C(=O)O A1250 [0,2,0,0,0,0|1,0,1]=4 117 B7R0.6 CC(=O)CNC(C)=O O12675 [0,2,0,0,0,0|1,0,1]=4 118 B7R0.6 CN(C)CCC(=N)N D13681 [0,2,0,0,0,0|2,0,0]=4 119 B7R0.6 C[C@H](O)CC[C@H](C)O H5146 [0,2,0,0,0,0|0,0,2]=4 120 B7R0.1 C=CCCCOCCl C12942 [0,2,0,0,0,0|1,0,0]=3 121 B5R1.1 C1=CCNC1 P12964 [1,0,0,1,0,0|1,0,1]=4 122 B5R1.2 ClC1CCC1 C18781 [1,0,0,1,0,0|1,0,0]=3 123 B5R1.2 FC1CNC1 F12347 [1,0,0,1,0,0|2,0,0]=4 124 B5R1.2 FC1CNC1 F12347 [1,0,0,1,0,0|2,0,0]=4 125 B5R1.2 NC1CCC1 A18148 [1,0,0,1,0,0|1,0,0]=3 126 B5R1.2 NC1CNC1 A13816 [1,0,0,1,0,0|2,0,0]=4 127 B5R1.2 O=C1CCC1 C17719 [1,0,0,1,0,0|0,0,0]=2 128 B5R1.2 O=C1CCN1 A18280 [1,0,0,1,0,0|1,0,0]=3 129 B5R1.2 O=C1COC1 O19064 [1,0,0,1,0,0|1,0,0]=3 130 B5R1.2 OC1CNC1 H11075 [1,0,0,1,0,0|1,0,1]=4 131 B5R1.3 BrCC1CC1 C1292 [1,0,0,1,0,0|1,0,0]=3 132 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|1,0,1]=4 133 B5R1.3 ClC[C@@H]1CO1 E4755 [1,0,0,1,0,0|1,0,1]=4 134 B5R1.3 ClC[C@H]1CO1 E4754 [1,0,0,1,0,0|1,0,1]=4 135 B5R1.3 N#CC1CC1 C0232 [1,0,0,1,0,0|1,0,1]=4 136 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|1,0,0]=3 137 B5R1.3 NCC1CC1 C2241 [1,0,0,1,0,0|1,0,0]=3 138 B5R1.3 OC[C@@H]1CO1 G4757 [1,0,0,1,0,0|1,0,1]=4 139 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|1,0,1]=4 140 B5R1.3 OC[C@H]1CO1 G4756 [1,0,0,1,0,0|1,0,1]=4 141 B5R1.4 CC1OC1C E1498 [1,0,0,1,0,0|1,0,1]=4 142 B7R1.1 BrCC1CCCC1 B18461 [0,1,0,1,0,0|1,0,1]=4 143 B7R1.1 CCC1CCCN1 E15991 [0,1,0,1,0,0|1,0,1]=4 144 B7R1.1 NCC1CCNC1 P13897 [0,1,0,1,0,0|1,0,1]=4 145 B7R1.1 NC[C@H]1CCCO1 T11002 [0,1,0,1,0,0|0,0,2]=4 146 B7R1.1 OC[C@@H]1CCCN1 P2200 [0,1,0,1,0,0|0,0,2]=4 147 B7R1.1 OC[C@H]1CCCN1 P6137 [0,1,0,1,0,0|0,0,2]=4 148 B7R1.1 OC[C@H]1CCCN1 P6137 [0,1,0,1,0,0|0,0,2]=4 149 B7R1.2 CN1CCC(O)C1 P6737 [0,1,0,1,0,0|2,0,0]=4 150 B7R1.2 CN1CC[C@H](O)C1 M19385 [0,1,0,1,0,0|2,0,0]=4 151 B7R1.2 O=C1CCC(=O)C1 C13983 [0,1,0,1,0,0|0,0,1]=3 152 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [0,1,0,1,0,0|1,0,0]=3 153 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,1,0,0|1,0,0]=3 154 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,1,0,1,0,0|1,0,0]=3 155 B7R1.2 O=C1C[C@H](O)CO1 H2611 [0,1,0,1,0,0|1,0,0]=3 156 B7R1.2 OC1CCC(O)C1 C18885 [0,1,0,1,0,0|0,0,2]=4 157 B7R1.3 BrC1CCCCN1 B7610 [0,1,0,1,0,0|1,0,1]=4 158 B7R1.3 BrC1CCCNC1 B7611 [0,1,0,1,0,0|1,0,1]=4 159 B7R1.3 CC1CCCCN1 M6451 [0,1,0,1,0,0|1,0,1]=4 160 B7R1.3 CC1CCCNC1 P3032 [0,1,0,1,0,0|1,0,1]=4 161 B7R1.3 CC1CCNCC1 M11273 [0,1,0,1,0,0|1,0,1]=4 162 B7R1.3 CN1CCCCC1 M3042 [0,1,0,1,0,0|1,0,1]=4 163 B7R1.3 CN1CCNCC1 M12431 [0,1,0,1,0,0|2,0,0]=4 164 B7R1.3 CN1CCOCC1 C2066 [0,1,0,1,0,0|2,0,0]=4 165 B7R1.3 C[C@@H]1CNCCN1 R6055 [0,1,0,1,0,0|1,0,1]=4 166 B7R1.3 C[C@H]1CCCCN1 M3041 [0,1,0,1,0,0|1,0,1]=4 167 B7R1.3 ClC1CCNCC1 C7399 [0,1,0,1,0,0|1,0,1]=4 168 B7R1.3 FC1CCNCC1 F12346 [0,1,0,1,0,0|1,0,1]=4 169 B7R1.3 NC1CCCNC1 A11018 [0,1,0,1,0,0|1,0,1]=4 170 B7R1.3 NC1CCCNC1 P19410 [0,1,0,1,0,0|1,0,1]=4 171 B7R1.3 NC1CCCNC1 P7273 [0,1,0,1,0,0|1,0,1]=4 172 B7R1.3 NC1CCNCC1 A2317 [0,1,0,1,0,0|1,0,1]=4 173 B7R1.3 NC1CCNCC1 A8187 [0,1,0,1,0,0|1,0,1]=4 174 B7R1.3 NC1CCOCC1 A16695 [0,1,0,1,0,0|0,0,2]=4 175 B7R1.3 NC1CCOCC1 T11516 [0,1,0,1,0,0|0,0,2]=4 176 B7R1.3 NN1CCCCC1 A3686 [0,1,0,1,0,0|1,0,1]=4 177 B7R1.3 N[C@@H]1CCCNC1 A3658 [0,1,0,1,0,0|1,0,1]=4 178 B7R1.3 N[C@H]1CCCNC1 A11799 [0,1,0,1,0,0|1,0,1]=4 179 B7R1.3 O=C1C=CCCC1 C17765 [0,1,0,1,0,0|0,0,1]=3 180 B7R1.3 O=C1CCNCC1 P3649 [0,1,0,1,0,0|0,0,0]=2 181 B7R1.3 O=C1CCNCC1 P7276 [0,1,0,1,0,0|0,0,0]=2 182 B7R1.3 O=C1CCOCC1 T11055 [0,1,0,1,0,0|0,0,0]=2 183 B7R1.3 O=C1CNCCN1 P12440 [0,1,0,1,0,0|1,0,0]=3 184 B7R1.3 OC1CCCNC1 H6045 [0,1,0,1,0,0|0,0,2]=4 185 B7R1.3 OC1CCCNC1 P11038 [0,1,0,1,0,0|0,0,2]=4 186 B7R1.3 OC1CCNCC1 H0402 [0,1,0,1,0,0|0,0,2]=4 187 B7R1.3 OC1CCNCC1 H0402 [0,1,0,1,0,0|0,0,2]=4 188 B7R1.3 OC1CCNCC1 H5175 [0,1,0,1,0,0|0,0,2]=4 189 B7R1.3 O[C@@H]1CCCNC1 R6046 [0,1,0,1,0,0|0,0,2]=4 190 B7R1.3 O[C@@H]1CCCNC1 R6046 [0,1,0,1,0,0|0,0,2]=4 191 B7R1.3 O[C@H]1CCCNC1 P3031 [0,1,0,1,0,0|0,0,2]=4 192 B7R1.4 C=C1CCOC1=O M11697 [0,1,0,1,0,0|0,0,2]=4 193 B7R1.4 CC1OCCC1=O M5424 [0,1,0,1,0,0|0,0,0]=2 194 B7R1.4 CC1OCCC1S T12619 [0,1,0,1,0,0|0,0,2]=4 195 B7R1.4 CN1CCN=C1S M3268 [0,1,0,1,0,0|1,1,0]=4 196 B7R1.4 N[C@@H]1CCC[C@H]1O A4082 [0,1,0,1,0,0|0,0,2]=4 197 B7R1.4 N[C@@H]1CCC[C@H]1O A4082 [0,1,0,1,0,0|0,0,2]=4 198 B7R1.4 N[C@@H]1CONC1=O C5656 [0,1,0,1,0,0|2,0,0]=4 199 B7R1.4 N[C@H]1CCC[C@@H]1O A13715 [0,1,0,1,0,0|0,0,2]=4 200 B7R1.4 O=C1OCCC1Br B11067 [0,1,0,1,0,0|1,0,0]=3 201 B7R1.25 NC1(CO)CCC1 A18988 [0,1,0,1,0,0|0,0,2]=4 202 B7R1.25 NCC1(O)CCC1 A18983 [0,1,0,1,0,0|1,0,1]=4 203 B7R1.25 NCC1(O)CCC1 A18983 [0,1,0,1,0,0|1,0,1]=4 204 B7R1.18 N=C(N)C1CCC1 C13015 [0,1,0,1,0,0|1,0,0]=3 205 B7R1.18 O=C(O)C1CCN1 A19377 [0,1,0,1,0,0|1,0,0]=3 206 B7R1.18 O=C(O)C1CNC1 A18761 [0,1,0,1,0,0|1,0,0]=3 207 B7R1.18 O=C(O)C1CNC1 A3585 [0,1,0,1,0,0|1,0,0]=3 208 B7R1.18 O=C(O)C1CNC1 A3585 [0,1,0,1,0,0|1,0,0]=3 209 B7R1.18 O=C(O)[C@@H]1CCN1 A17680 [0,1,0,1,0,0|1,0,0]=3 210 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [0,1,0,1,0,0|1,0,0]=3 211 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [0,1,0,1,0,0|1,0,0]=3 212 B7R1.18 O=C(O)[C@H]1CCN1 A7252 [0,1,0,1,0,0|1,0,0]=3 213 B7R1.20 O=C(O)CC1CC1 C2235 [0,1,0,1,0,0|0,0,0]=2 214 B7R1.23 CC1(C)CC1C#N D2246 [0,1,0,1,0,0|1,0,1]=4