0 B6R0.4 CCC#CC(C)O H5925 [0,0,0,0,0,0|1,0,3]=4 1 B6R0.4 CCCCB(O)O B0514 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.4 CC\C=C\C(=N)N P16911 [0,0,0,0,0,0|3,0,1]=4 3 B6R0.4 CN(C)CCCN D2364 [0,0,0,0,0,0|4,0,0]=4 4 B6R0.4 COCCC(=N)N M13848 [0,0,0,0,0,0|4,0,0]=4 5 B6R0.4 N=C(N)NCCS M17502 [0,0,0,0,0,0|4,0,0]=4 6 B6R0.4 NCCCC(=O)O A19243 [0,0,0,0,0,0|3,0,0]=3 7 B6R0.4 O=C(Cl)CCCCl C18875 [0,0,0,0,0,0|3,0,0]=3 8 B6R0.4 O=C([O-])CNCO S17161 [0,0,0,0,0,0|4,0,0]=4 9 B5R0.1 CCCC(=O)O B18853 [1,0,0,0,0,0|1,0,0]=2 10 B5R0.1 CCC[C@H](C)O P4807 [1,0,0,0,0,0|0,0,2]=3 11 B5R0.1 CNCC(=O)O S18803 [1,0,0,0,0,0|2,0,0]=3 12 B5R0.1 COCC(=N)N M13846 [1,0,0,0,0,0|3,0,0]=4 13 B5R0.1 COC[C@@H](C)O M5850 [1,0,0,0,0,0|1,0,2]=4 14 B5R0.1 COC[C@H](C)O M5856 [1,0,0,0,0,0|1,0,2]=4 15 B5R0.1 CSCC(=N)N M13847 [1,0,0,0,0,0|3,0,0]=4 16 B5R0.1 C\C(I)=C\CI D16723 [1,0,0,0,0,0|2,0,1]=4 17 B5R0.1 N#CCC(N)=O C0404 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.2 CNCCCN M14932 [1,0,0,0,0,0|3,0,0]=4 19 B7R0.2 CCC(N)CC(=O)O A14449 [0,1,0,0,0,0|2,0,0]=3 20 B7R0.2 CCC(N)CC(=O)O A18198 [0,1,0,0,0,0|2,0,0]=3 21 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,1,0,0,0,0|2,0,0]=3 22 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,1,0,0,0,0|2,0,0]=3 23 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,1,0,0,0,0|3,0,0]=4 24 B7R0.2 N[C@H](CO)CC(=O)O A12916 [0,1,0,0,0,0|3,0,0]=4 25 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,1,0,0,0,0|3,0,0]=4 26 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,1,0,0,0,0|3,0,0]=4 27 B7R0.3 CCCCC(O)CN A13447 [0,1,0,0,0,0|1,0,2]=4 28 B7R0.3 CCCC\C(N)=N/O H14021 [0,1,0,0,0,0|2,0,1]=4 29 B7R0.3 COC(=O)\C=C\CBr M1565 [0,1,0,0,0,0|2,0,1]=4 30 B7R0.4 CC(=O)CCCCCl C18888 [0,1,0,0,0,0|1,0,0]=2 31 B7R0.4 CCCCCC(=N)N H14019 [0,1,0,0,0,0|3,0,0]=4 32 B7R0.4 CCOCCC(=N)N E14098 [0,1,0,0,0,0|3,0,0]=4 33 B7R0.4 N=C(N)CCCCCl C16515 [0,1,0,0,0,0|3,0,0]=4 34 B7R0.4 O=C(Cl)CCCCBr B9001 [0,1,0,0,0,0|2,0,0]=3 35 B7R0.5 CCCC(N)C(=O)O N4933 [0,1,0,0,0,0|2,0,0]=3 36 B7R0.5 CCC[C@@H](N)C(=O)O N11127 [0,1,0,0,0,0|2,0,0]=3 37 B7R0.5 CCC[C@H](N)C(=O)O N11126 [0,1,0,0,0,0|2,0,0]=3 38 B7R0.5 CCC[C@H](N)C(=O)O N11126 [0,1,0,0,0,0|2,0,0]=3 39 B7R0.5 NCCC(N)C(=O)O D14772 [0,1,0,0,0,0|3,0,0]=4 40 B7R0.5 NCCC(O)C(=O)O H6206 [0,1,0,0,0,0|3,0,0]=4 41 B7R0.5 NCCC(O)C(=O)O H6206 [0,1,0,0,0,0|3,0,0]=4 42 B7R0.5 NCC[C@H](O)C(=O)O A7207 [0,1,0,0,0,0|3,0,0]=4 43 B7R0.5 N[C@@H](CCO)C(=O)O H5147 [0,1,0,0,0,0|3,0,0]=4 44 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,1,0,0,0,0|3,0,0]=4 45 B7R0.5 N[C@H](CCO)C(=O)O A6105 [0,1,0,0,0,0|3,0,0]=4 46 B7R0.5 [NH3+]C(CCBr)C(=O)O A12763 [0,1,0,0,0,0|3,0,0]=4 47 B7R0.6 C(NC(C)=O)C(=O)O A1250 [0,1,0,0,0,0|2,0,1]=4 48 B7R0.6 CC(=O)CNC(C)=O O12675 [0,1,0,0,0,0|1,0,1]=3 49 B7R0.6 C[C@H](O)CC[C@H](C)O H5146 [0,1,0,0,0,0|1,0,2]=4 50 B7R1.2 O=C1CCC(=O)C1 C13983 [0,0,0,1,0,0|2,0,1]=4 51 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [0,0,0,1,0,0|1,0,0]=2 52 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,0,0,1,0,0|2,0,0]=3 53 B7R1.2 O=C1C[C@H](O)CN1 H2610 [0,0,0,1,0,0|2,0,0]=3 54 B7R1.2 O=C1C[C@H](O)CO1 H2611 [0,0,0,1,0,0|1,0,0]=2 55 B7R1.3 BrC1CCCCN1 B7610 [0,0,0,1,0,0|2,0,1]=4 56 B7R1.3 CC1CCCCN1 M6451 [0,0,0,1,0,0|2,0,1]=4 57 B7R1.3 CN1CCCCC1 M3042 [0,0,0,1,0,0|3,0,0]=4 58 B7R1.3 C[C@H]1CCCCN1 M3041 [0,0,0,1,0,0|2,0,1]=4 59 B7R1.3 NN1CCCCC1 A3686 [0,0,0,1,0,0|3,0,0]=4 60 B7R1.3 O=C1C=CCCC1 C17765 [0,0,0,1,0,0|1,0,1]=3 61 B7R1.3 O=C1CCNCC1 P3649 [0,0,0,1,0,0|2,0,0]=3 62 B7R1.3 O=C1CCNCC1 P7276 [0,0,0,1,0,0|2,0,0]=3 63 B7R1.3 O=C1CCOCC1 T11055 [0,0,0,1,0,0|2,0,0]=3 64 B7R1.3 O=C1CNCCN1 P12440 [0,0,0,1,0,0|2,0,0]=3 65 B7R1.18 N=C(N)C1CCC1 C13015 [0,0,0,1,0,0|3,0,0]=4 66 B7R1.18 O=C(O)C1CCN1 A19377 [0,0,0,1,0,0|3,0,0]=4 67 B7R1.18 O=C(O)C1CNC1 A18761 [0,0,0,1,0,0|3,0,0]=4 68 B7R1.18 O=C(O)C1CNC1 A3585 [0,0,0,1,0,0|3,0,0]=4 69 B7R1.18 O=C(O)C1CNC1 A3585 [0,0,0,1,0,0|3,0,0]=4 70 B7R1.18 O=C(O)[C@@H]1CCN1 A17680 [0,0,0,1,0,0|3,0,0]=4 71 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [0,0,0,1,0,0|3,0,0]=4 72 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [0,0,0,1,0,0|3,0,0]=4 73 B7R1.18 O=C(O)[C@H]1CCN1 A7252 [0,0,0,1,0,0|3,0,0]=4 74 B7R1.20 O=C(O)CC1CC1 C2235 [0,0,0,1,0,0|2,0,0]=3 75 B4R0.1 CC(=O)NO A3293 [2,0,0,0,0,0|2,0,0]=4 76 B4R0.1 CCC(=N)N P12993 [2,0,0,0,0,0|2,0,0]=4 77 B4R0.1 CC[C@@H](C)O B4806 [2,0,0,0,0,0|0,0,2]=4 78 B4R0.1 CC[C@H](C)O B4805 [2,0,0,0,0,0|0,0,2]=4 79 B6R0.1 C=CC(=O)CCC H17062 [1,1,0,0,0,0|0,0,1]=3 80 B6R0.1 CCCC(N)CO A18883 [1,1,0,0,0,0|1,0,1]=4 81 B6R0.1 CCC\C(N)=N/O H14022 [1,1,0,0,0,0|1,0,1]=4 82 B6R0.1 CCOC(=O)CN A14488 [1,1,0,0,0,0|0,0,0]=2 83 B6R0.1 CCO\C(C)=N/O H17707 [1,1,0,0,0,0|0,0,1]=3 84 B6R0.1 CNCC(=O)OC M5408 [1,1,0,0,0,0|1,0,0]=3 85 B6R0.1 [C-]#[N+]CC(=O)OC M14376 [1,1,0,0,0,0|1,0,1]=4 86 B6R0.2 C(C(=O)O)N(C)C D18801 [1,1,0,0,0,0|2,0,0]=4 87 B6R0.2 CC(C)CC(=N)N M13844 [1,1,0,0,0,0|2,0,0]=4 88 B6R0.3 CCC(C)C(=N)N M13845 [1,1,0,0,0,0|2,0,0]=4 89 B6R0.3 CCC(N)C(=O)O A2780 [1,1,0,0,0,0|1,0,0]=3 90 B6R0.3 CC[C@H](N)C(=O)O H17729 [1,1,0,0,0,0|1,0,0]=3 91 B6R0.3 CC[C@H](N)C(N)=O A3220 [1,1,0,0,0,0|1,0,0]=3 92 B6R0.3 CC[C@H](N)C(N)=O A3220 [1,1,0,0,0,0|1,0,0]=3 93 B6R0.3 NCC(N)C(=O)O D14331 [1,1,0,0,0,0|2,0,0]=4 94 B6R0.3 NCC(N)C(=O)O D14332 [1,1,0,0,0,0|2,0,0]=4 95 B6R0.3 NC[C@H](N)C(=O)O A18206 [1,1,0,0,0,0|2,0,0]=4 96 B6R0.3 NC[C@H](O)C(=O)O I4023 [1,1,0,0,0,0|2,0,0]=4 97 B6R0.3 N[C@@H](CS)C(=O)O C0937 [1,1,0,0,0,0|2,0,0]=4 98 B6R0.3 N[C@@H](CS)C(=O)O C0937 [1,1,0,0,0,0|2,0,0]=4 99 B6R0.3 N[C@@H](CS)C(=O)O C2088 [1,1,0,0,0,0|2,0,0]=4 100 B6R0.3 N[C@@H](CS)C(=O)O C2088 [1,1,0,0,0,0|2,0,0]=4 101 B6R0.3 N[C@H](CO)C(=O)O S5985 [1,1,0,0,0,0|2,0,0]=4 102 B6R0.3 N[C@H](CS)C(=O)O C6089 [1,1,0,0,0,0|2,0,0]=4 103 B6R0.6 CCCCCCBr S19038 [1,1,0,0,0,0|1,0,1]=4 104 B6R0.6 ICCOCCI I12663 [1,1,0,0,0,0|1,0,1]=4 105 B8R0.2 CCC(C)C(=O)C(=O)O M13252 [0,2,0,0,0,0|2,0,0]=4 106 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O A6306 [0,2,0,0,0,0|2,0,0]=4 107 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O H12777 [0,2,0,0,0,0|2,0,0]=4 108 B8R0.5 CCCC(N)CC(=O)O A14453 [0,2,0,0,0,0|2,0,0]=4 109 B8R0.23 CC(=O)O[C@@H](C)C(=O)O A18048 [0,2,0,0,0,0|1,0,1]=4 110 B8R0.23 CC(C)C[C@@H](N)C(=O)O L2808 [0,2,0,0,0,0|2,0,0]=4 111 B8R0.23 CC(C)C[C@@H](O)C(=O)O H12699 [0,2,0,0,0,0|2,0,0]=4 112 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,2,0,0,0,0|2,0,0]=4 113 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,2,0,0,0,0|2,0,0]=4 114 B8R0.3 COC(=O)C(Br)CCBr M18995 [0,2,0,0,0,0|2,0,0]=4 115 B8R0.3 COC(=O)C(Br)CCBr M18995 [0,2,0,0,0,0|2,0,0]=4 116 B8R0.3 COC(=O)C(N)CCBr M13176 [0,2,0,0,0,0|2,0,0]=4 117 B8R0.3 COC(=O)[C@@H](N)CCBr M13187 [0,2,0,0,0,0|2,0,0]=4 118 B8R0.8 CCCCC(C)C(=O)Cl M12954 [0,2,0,0,0,0|1,0,1]=4 119 B8R0.8 CSCC[C@@H](N)C(=O)O M6093 [0,2,0,0,0,0|2,0,0]=4 120 B8R0.8 NCCC[C@@H](N)C(=O)O O11124 [0,2,0,0,0,0|2,0,0]=4 121 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [0,2,0,0,0,0|2,0,0]=4 122 B8R0.8 NCCC[C@H](N)C(=O)O O12400 [0,2,0,0,0,0|2,0,0]=4 123 B8R0.8 NCCC[C@H](N)C(=O)O O2148 [0,2,0,0,0,0|2,0,0]=4 124 B8R0.8 [C@@H](N)(CCSC)C(=O)O M1841 [0,2,0,0,0,0|2,0,0]=4 125 B8R0.9 CC(C)OCC(O)CN A13250 [0,2,0,0,0,0|1,0,1]=4 126 B8R0.7 CC(=O)OCCOCCl A15221 [0,2,0,0,0,0|0,0,0]=2 127 B8R0.12 CCC[C@@](C)(N)C(=O)O A15416 [0,2,0,0,0,0|2,0,0]=4 128 B8R0.29 CC(C)(N)CNC(N)=O A17904 [0,2,0,0,0,0|2,0,0]=4 129 B8R0.29 CC(C)(N)CNC(N)=O A17905 [0,2,0,0,0,0|2,0,0]=4 130 B6R1.2 C[C@@H]1CCCN1 M7218 [1,0,0,1,0,0|1,0,1]=4 131 B6R1.2 C[C@H]1CCCN1 M3036 [1,0,0,1,0,0|1,0,1]=4 132 B6R1.2 O=C1C=CCC1 C18886 [1,0,0,1,0,0|0,0,2]=4 133 B6R1.2 O=C1CCSC1 T11319 [1,0,0,1,0,0|1,0,0]=3 134 B6R1.2 O=C1CC[NH2+]N1 P12961 [1,0,0,1,0,0|2,0,0]=4 135 B6R1.2 O=C1NCCO1 O11604 [1,0,0,1,0,0|1,0,0]=3 136 B6R1.11 CC(=O)C1CC1 C0960 [1,0,0,1,0,0|0,0,0]=2 137 B6R1.11 O=C(O)C1CC1 C1203 [1,0,0,1,0,0|1,0,0]=3 138 B6R1.1 C1COCCN1 M12430 [1,0,0,1,0,0|1,0,1]=4 139 B8R1.1 CCC1=NC(C)CN1 E1868 [0,1,0,1,0,0|2,0,0]=4 140 B8R1.1 O=C1C=C[C@H](CO)O1 H15822 [0,1,0,1,0,0|1,0,1]=4 141 B8R1.1 O=C1CC[C@@H](CBr)N1 B12676 [0,1,0,1,0,0|2,0,0]=4 142 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [0,1,0,1,0,0|2,0,0]=4 143 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [0,1,0,1,0,0|2,0,0]=4 144 B8R1.4 NC1=CC(=O)CCC1 A11848 [0,1,0,1,0,0|1,0,1]=4 145 B8R1.4 O=C1C=C(Cl)CCC1 C14310 [0,1,0,1,0,0|1,0,1]=4 146 B8R1.18 N[C@@H]1CC(=O)OC1=O A18191 [0,1,0,1,0,0|1,0,1]=4 147 B8R1.43 NCC1CC1C(=O)O A12911 [0,1,0,1,0,0|2,0,0]=4 148 B8R1.51 O=S1(=O)CC(Br)CO1 B14260 [0,1,0,1,0,0|2,0,0]=4 149 B8R1.2 N#CC1=CCCCO1 D16193 [0,1,0,1,0,0|1,0,1]=4 150 B8R1.3 CN1CCC(=O)CC1 M3185 [0,1,0,1,0,0|2,0,0]=4 151 B8R1.3 O=C1CCC(O)CC1 H15821 [0,1,0,1,0,0|1,0,0]=3 152 B8R1.3 O=C1CC[C@H](O)CN1 H14910 [0,1,0,1,0,0|1,0,0]=3 153 B8R1.5 CC1CNCCC1=O M11274 [0,1,0,1,0,0|2,0,0]=4 154 B8R1.5 CC1CNCCC1=O M19160 [0,1,0,1,0,0|2,0,0]=4 155 B8R1.5 CC1NCCNC1=O M17109 [0,1,0,1,0,0|2,0,0]=4 156 B8R1.5 N[C@H]1CCCNC1=O A18130 [0,1,0,1,0,0|1,0,0]=3 157 B8R1.38 COC(=O)C1CCN1 M19139 [0,1,0,1,0,0|2,0,0]=4 158 B8R1.50 CC1=C(O)COC1=O H15815 [0,1,0,1,0,0|1,0,1]=4 159 B8R1.7 NC(=O)[C@@H]1CCCN1 P2995 [0,1,0,1,0,0|2,0,0]=4 160 B8R1.7 O=C(O)C1CCCN1 P6294 [0,1,0,1,0,0|2,0,0]=4 161 B8R1.7 O=C(O)C1CCNC1 P12835 [0,1,0,1,0,0|2,0,0]=4 162 B8R1.7 O=C(O)C1CCOC1 T15197 [0,1,0,1,0,0|2,0,0]=4 163 B8R1.7 O=C(O)[C@@H]1CCCO1 T3062 [0,1,0,1,0,0|1,0,0]=3 164 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [0,1,0,1,0,0|2,0,0]=4 165 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [0,1,0,1,0,0|2,0,0]=4 166 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [0,1,0,1,0,0|1,0,0]=3 167 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [0,1,0,1,0,0|1,0,0]=3 168 B8R1.54 N[C@H](C(=O)O)C1CC1 A12813 [0,1,0,1,0,0|2,0,0]=4 169 B8R1.78 NC1(C(=O)O)CCC1 A12906 [0,1,0,1,0,0|2,0,0]=4 170 B8R1.78 O=C(O)C1(O)CCC1 H17067 [0,1,0,1,0,0|2,0,0]=4 171 B8R1.77 CC1(C)CC1C(=O)O D2248 [0,1,0,1,0,0|2,0,0]=4 172 B8R1.77 CC1(C)C[C@@H]1C(=O)O T7829 [0,1,0,1,0,0|2,0,0]=4 173 B8R1.77 CC1(C)C[C@@H]1C(N)=O D2247 [0,1,0,1,0,0|2,0,0]=4