0 B6R0.2 C(C(=O)O)N(C)C D18801 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.2 CC(C)=CC(=O)O D18784 [0,0,0,0,0,0|1,0,2]=3 2 B6R0.2 CC(C)CC(=N)N M13844 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.1 CCCC(=O)O B18853 [1,0,0,0,0,0|1,0,0]=2 4 B5R0.1 CCC[C@H](C)O P4807 [1,0,0,0,0,0|0,0,2]=3 5 B5R0.1 CNCC(=O)O S18803 [1,0,0,0,0,0|2,0,0]=3 6 B5R0.1 COCC(=N)N M13846 [1,0,0,0,0,0|3,0,0]=4 7 B5R0.1 COC[C@@H](C)O M5850 [1,0,0,0,0,0|2,0,0]=3 8 B5R0.1 COC[C@H](C)O M5856 [1,0,0,0,0,0|2,0,0]=3 9 B5R0.1 CSCC(=N)N M13847 [1,0,0,0,0,0|3,0,0]=4 10 B5R0.1 C\C(I)=C\CI D16723 [1,0,0,0,0,0|2,0,1]=4 11 B5R0.1 N#CCC(N)=O C0404 [1,0,0,0,0,0|2,0,1]=4 12 B7R0.2 CC(C)C[C@H](N)CO L2031 [0,1,0,0,0,0|1,0,1]=3 13 B7R0.2 CCC(N)CC(=O)O A14449 [0,1,0,0,0,0|2,0,0]=3 14 B7R0.2 CCC(N)CC(=O)O A18198 [0,1,0,0,0,0|2,0,0]=3 15 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,1,0,0,0,0|2,0,0]=3 16 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,1,0,0,0,0|1,0,0]=2 17 B7R0.2 CN(C)C\C(N)=N/O D13680 [0,1,0,0,0,0|2,0,1]=4 18 B7R0.2 COC(=O)C[N+](=O)[O-] M18810 [0,1,0,0,0,0|3,0,0]=4 19 B7R0.2 COC(=O)\C=C(\C)N A18843 [0,1,0,0,0,0|1,0,2]=4 20 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,1,0,0,0,0|2,0,0]=3 21 B7R0.2 N[C@H](CO)CC(=O)O A12916 [0,1,0,0,0,0|2,0,0]=3 22 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,1,0,0,0,0|2,0,0]=3 23 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,1,0,0,0,0|2,0,0]=3 24 B7R0.9 CC(C)(C)CC(=O)O B0283 [0,1,0,0,0,0|1,0,0]=2 25 B7R0.9 CC(C)(C)NC(N)=S B11521 [0,1,0,0,0,0|2,1,0]=4 26 B7R0.9 CC(C)(C)OC(N)=O B14424 [0,1,0,0,0,0|2,0,0]=3 27 B7R0.9 CC(C)(N)CC(=O)O A17650 [0,1,0,0,0,0|1,0,0]=2 28 B7R0.9 C[N+](C)(C)CC(=O)Cl C12709 [0,1,0,0,0,0|2,0,0]=3 29 B7R0.16 CC(C)[C@@H](Br)C(=O)O B8237 [0,1,0,0,0,0|1,0,0]=2 30 B7R0.16 CC(C)[C@@H](N)C(=O)O V6098 [0,1,0,0,0,0|1,0,0]=2 31 B7R0.16 CC(C)[C@H](Br)C(=O)O B8238 [0,1,0,0,0,0|1,0,0]=2 32 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [0,1,0,0,0,0|1,0,0]=2 33 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,1,0,0,0,0|2,0,0]=3 34 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,1,0,0,0,0|2,0,0]=3 35 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,1,0,0,0,0|2,0,0]=3 36 B7R1.2 CN1CCC(O)C1 P6737 [0,0,0,1,0,0|1,0,2]=4 37 B7R1.2 CN1CC[C@H](O)C1 M19385 [0,0,0,1,0,0|1,0,2]=4 38 B7R1.2 O=C1CCC(=O)C1 C13983 [0,0,0,1,0,0|1,0,1]=3 39 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [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)CN1 H2610 [0,0,0,1,0,0|2,0,0]=3 42 B7R1.2 O=C1C[C@H](O)CO1 H2611 [0,0,0,1,0,0|2,0,0]=3 43 B7R1.2 OC1CCC(O)C1 C18885 [0,0,0,1,0,0|1,0,2]=4 44 B7R1.20 O=C(O)CC1CC1 C2235 [0,0,0,1,0,0|1,0,0]=2 45 B5R0.5 CC(=O)C(C)O A1243 [0,0,0,0,1,0|1,0,0]=2 46 B5R0.5 CC(Br)C(=O)O B18872 [0,0,0,0,1,0|2,0,0]=3 47 B5R0.5 CC(C)C(=N)N M12995 [0,0,0,0,1,0|2,0,0]=3 48 B5R0.5 CC(C)C(N)=O I11048 [0,0,0,0,1,0|1,0,0]=2 49 B5R0.5 CC(Cl)C(=O)Cl C18873 [0,0,0,0,1,0|2,0,0]=3 50 B5R0.5 CC(O)C(=N)N H13779 [0,0,0,0,1,0|3,0,0]=4 51 B5R0.5 CN(C)C(=N)N D13765 [0,0,0,0,1,0|3,0,0]=4 52 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [0,0,0,0,1,0|2,0,0]=3 53 B5R0.5 C[C@@H](N)C(=O)O A6086 [0,0,0,0,1,0|2,0,0]=3 54 B5R0.5 C[C@@H](O)C(=N)N H16733 [0,0,0,0,1,0|3,0,0]=4 55 B5R0.5 C[C@H](Cl)C(=O)O C4804 [0,0,0,0,1,0|2,0,0]=3 56 B5R0.5 C[C@H](N)C(N)=O A6327 [0,0,0,0,1,0|2,0,0]=3 57 B5R0.5 O=C([O-])C(Cl)Cl S19114 [0,0,0,0,1,0|3,0,0]=4 58 B7R0.6 C(NC(C)=O)C(=O)O A1250 [0,0,0,0,0,1|2,0,1]=4 59 B7R0.6 CC(=O)CNC(C)=O O12675 [0,0,0,0,0,1|1,0,1]=3 60 B7R0.6 CN(C)CCC(=N)N D13681 [0,0,0,0,0,1|3,0,0]=4 61 B7R0.6 C[C@H](O)CC[C@H](C)O H5146 [0,0,0,0,0,1|1,0,2]=4 62 B4R0.1 CC(=O)NO A3293 [2,0,0,0,0,0|2,0,0]=4 63 B4R0.1 CCC(=N)N P12993 [2,0,0,0,0,0|2,0,0]=4 64 B4R0.1 CC[C@@H](C)O B4806 [2,0,0,0,0,0|1,0,0]=3 65 B4R0.1 CC[C@H](C)O B4805 [2,0,0,0,0,0|1,0,0]=3 66 B4R0.1 C[C@@H](Cl)CO C4812 [2,0,0,0,0,0|1,0,1]=4 67 B4R0.1 C[C@@H](N)CN D1041 [2,0,0,0,0,0|2,0,0]=4 68 B4R0.1 C[C@@H](N)CN D7317 [2,0,0,0,0,0|2,0,0]=4 69 B4R0.1 C[C@@H](N)CO A1425 [2,0,0,0,0,0|1,0,1]=4 70 B4R0.1 C[C@@H](O)CCl C4810 [2,0,0,0,0,0|2,0,0]=4 71 B4R0.1 C[C@@H](O)CCl C4810 [2,0,0,0,0,0|2,0,0]=4 72 B4R0.1 C[C@@H](O)CN A6198 [2,0,0,0,0,0|2,0,0]=4 73 B4R0.1 C[C@@H](O)CN A6198 [2,0,0,0,0,0|2,0,0]=4 74 B4R0.1 C[C@@H](O)CO P2644 [2,0,0,0,0,0|1,0,1]=4 75 B4R0.1 C[C@@H](O)CO P2644 [2,0,0,0,0,0|1,0,1]=4 76 B4R0.1 C[C@H](Cl)CO C4811 [2,0,0,0,0,0|1,0,1]=4 77 B4R0.1 C[C@H](N)CO A5008 [2,0,0,0,0,0|1,0,1]=4 78 B4R0.1 C[C@H](N)CO A5008 [2,0,0,0,0,0|1,0,1]=4 79 B4R0.1 C[C@H](O)CCl C4809 [2,0,0,0,0,0|2,0,0]=4 80 B4R0.1 C[C@H](O)CCl C4809 [2,0,0,0,0,0|2,0,0]=4 81 B4R0.1 C[C@H](O)CN A5854 [2,0,0,0,0,0|2,0,0]=4 82 B4R0.1 C[C@H](O)CO P6701 [2,0,0,0,0,0|1,0,1]=4 83 B6R0.1 C=CC(=O)CCC H17062 [1,1,0,0,0,0|0,0,1]=3 84 B6R0.1 CCCC(N)CO A18883 [1,1,0,0,0,0|1,0,1]=4 85 B6R0.1 CCC\C(N)=N/O H14022 [1,1,0,0,0,0|1,0,1]=4 86 B6R0.1 CCOC(=O)CN A14488 [1,1,0,0,0,0|1,0,0]=3 87 B6R0.1 CCO\C(C)=N/O H17707 [1,1,0,0,0,0|1,0,1]=4 88 B6R0.1 CNCC(=O)OC M5408 [1,1,0,0,0,0|1,0,0]=3 89 B6R0.1 COCC(N)CO A15709 [1,1,0,0,0,0|2,0,0]=4 90 B6R0.1 COCC(O)CN A13295 [1,1,0,0,0,0|2,0,0]=4 91 B6R0.1 COC[C@H](O)CN A15357 [1,1,0,0,0,0|2,0,0]=4 92 B6R0.1 [C-]#[N+]CC(=O)OC M14376 [1,1,0,0,0,0|1,0,1]=4 93 B6R0.3 CC(C)[C@@H](N)CO A5893 [1,1,0,0,0,0|0,0,2]=4 94 B6R0.3 CC(C)[C@H](N)CO V2118 [1,1,0,0,0,0|0,0,2]=4 95 B6R0.3 CC(C)[C@H](N)CO V2118 [1,1,0,0,0,0|0,0,2]=4 96 B6R0.3 CCC(C)C(=N)N M13845 [1,1,0,0,0,0|2,0,0]=4 97 B6R0.3 CCC(N)C(=O)O A2780 [1,1,0,0,0,0|1,0,0]=3 98 B6R0.3 CC[C@H](N)C(=O)O H17729 [1,1,0,0,0,0|1,0,0]=3 99 B6R0.3 CC[C@H](N)C(N)=O A3220 [1,1,0,0,0,0|1,0,0]=3 100 B6R0.3 CC[C@H](N)C(N)=O A3220 [1,1,0,0,0,0|1,0,0]=3 101 B6R0.3 NCC(N)C(=O)O D14331 [1,1,0,0,0,0|2,0,0]=4 102 B6R0.3 NCC(N)C(=O)O D14332 [1,1,0,0,0,0|2,0,0]=4 103 B6R0.3 NC[C@H](N)C(=O)O A18206 [1,1,0,0,0,0|2,0,0]=4 104 B6R0.3 NC[C@H](O)C(=O)O I4023 [1,1,0,0,0,0|2,0,0]=4 105 B6R0.3 N[C@@H](CS)C(=O)O C0937 [1,1,0,0,0,0|2,0,0]=4 106 B6R0.3 N[C@@H](CS)C(=O)O C0937 [1,1,0,0,0,0|2,0,0]=4 107 B6R0.3 N[C@@H](CS)C(=O)O C2088 [1,1,0,0,0,0|2,0,0]=4 108 B6R0.3 N[C@@H](CS)C(=O)O C2088 [1,1,0,0,0,0|2,0,0]=4 109 B6R0.3 N[C@H](CO)C(=O)O S5985 [1,1,0,0,0,0|2,0,0]=4 110 B6R0.3 N[C@H](CS)C(=O)O C6089 [1,1,0,0,0,0|2,0,0]=4 111 B6R0.4 CN(C)CCCN D2364 [1,1,0,0,0,0|1,0,1]=4 112 B6R0.4 COCCC(=N)N M13848 [1,1,0,0,0,0|2,0,0]=4 113 B6R0.4 NCCCC(=O)O A19243 [1,1,0,0,0,0|1,0,0]=3 114 B6R0.4 O=C(Cl)CCCCl C18875 [1,1,0,0,0,0|1,0,0]=3 115 B6R0.4 O=C([O-])CNCO S17161 [1,1,0,0,0,0|2,0,0]=4 116 B6R0.7 CC(=O)C(F)(F)F T19014 [0,1,0,0,1,0|2,0,0]=4 117 B6R0.7 CC(C)(C)C(=N)N D12998 [0,1,0,0,1,0|2,0,0]=4 118 B6R0.7 CC(C)(C)C(=O)Cl P18804 [0,1,0,0,1,0|1,0,0]=3 119 B6R0.7 CC(C)(C)[S@@](N)=O M7186 [0,1,0,0,1,0|2,0,0]=4 120 B6R0.7 CC(C)(C)[S@](N)=O M7185 [0,1,0,0,1,0|2,0,0]=4 121 B6R0.7 CC(C)(C)[S@](N)=O M7185 [0,1,0,0,1,0|2,0,0]=4 122 B8R0.9 CC(C)OCC(O)CN A13250 [0,1,0,0,0,1|0,0,2]=4 123 B8R0.23 CC(C)C[C@@H](N)C(=O)O L2808 [0,1,0,0,0,1|1,0,0]=3 124 B8R0.23 CC(C)C[C@@H](O)C(=O)O H12699 [0,1,0,0,0,1|1,0,0]=3 125 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,1,0,0,0,1|1,0,0]=3 126 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,1,0,0,0,1|1,0,0]=3 127 B8R0.29 CC(C)(C)[NH2+]CC(=O)Cl B12779 [0,1,0,0,0,1|1,0,0]=3 128 B8R0.29 CC(C)(C)[NH2+]CC(=O)O B13229 [0,1,0,0,0,1|1,0,0]=3 129 B8R0.29 CC(C)(N)CNC(N)=O A17904 [0,1,0,0,0,1|1,0,0]=3 130 B8R0.29 CC(C)(N)CNC(N)=O A17905 [0,1,0,0,0,1|1,0,0]=3 131 B8R0.2 CCC(C)C(=O)C(=O)O M13252 [0,2,0,0,0,0|1,0,1]=4 132 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O A6306 [0,2,0,0,0,0|1,0,0]=3 133 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O H12777 [0,2,0,0,0,0|1,0,0]=3 134 B8R0.2 COC(=O)[C@@H](N)C(C)C V7757 [0,2,0,0,0,0|0,0,0]=2 135 B8R0.2 COC(=O)[C@@H](N)[C@@H](C)O T7815 [0,2,0,0,0,0|1,0,0]=3 136 B8R0.5 C=CC[C@H](N)CC(=O)O A15403 [0,2,0,0,0,0|2,0,0]=4 137 B8R0.5 CCCC(N)CC(=O)O A14453 [0,2,0,0,0,0|2,0,0]=4 138 B8R0.24 CC(C)(C)OC(=O)CN G2443 [0,2,0,0,0,0|1,0,0]=3 139 B8R0.24 CC(C)(C)OC(=O)NO B12392 [0,2,0,0,0,0|2,0,0]=4 140 B8R0.27 CC(C)(C)C(N)C(=O)O B17745 [0,2,0,0,0,0|1,0,0]=3 141 B8R0.27 CC(C)(F)C(N)C(=O)O F13409 [0,2,0,0,0,0|1,0,0]=3 142 B8R0.27 CC(F)(F)C(N)C(=O)O A14131 [0,2,0,0,0,0|2,0,0]=4 143 B6R1.2 CC1CCNC1 M17094 [1,0,0,1,0,0|1,0,0]=3 144 B6R1.2 C[C@@H]1CCCN1 M7218 [1,0,0,1,0,0|1,0,1]=4 145 B6R1.2 C[C@H]1CCCN1 M3036 [1,0,0,1,0,0|1,0,1]=4 146 B6R1.2 F[C@H]1CCNC1 F12344 [1,0,0,1,0,0|2,0,0]=4 147 B6R1.2 N[C@@H]1CCNC1 A13883 [1,0,0,1,0,0|2,0,0]=4 148 B6R1.2 N[C@@H]1CCNC1 P6035 [1,0,0,1,0,0|2,0,0]=4 149 B6R1.2 N[C@H]1CCNC1 A6036 [1,0,0,1,0,0|2,0,0]=4 150 B6R1.2 N[C@H]1CCOC1 A19174 [1,0,0,1,0,0|2,0,0]=4 151 B6R1.2 O=C1C=CCC1 C18886 [1,0,0,1,0,0|0,0,2]=4 152 B6R1.2 O=C1CCSC1 T11319 [1,0,0,1,0,0|1,0,0]=3 153 B6R1.2 O=C1CC[NH2+]N1 P12961 [1,0,0,1,0,0|2,0,0]=4 154 B6R1.2 O=C1NCCO1 O11604 [1,0,0,1,0,0|2,0,0]=4 155 B6R1.2 O[C@@H]1CCNC1 P4795 [1,0,0,1,0,0|2,0,0]=4 156 B6R1.2 O[C@@H]1CCNC1 P4796 [1,0,0,1,0,0|2,0,0]=4 157 B6R1.2 O[C@@H]1CCOC1 H7200 [1,0,0,1,0,0|2,0,0]=4 158 B6R1.2 O[C@H]1CCNC1 H6043 [1,0,0,1,0,0|2,0,0]=4 159 B6R1.2 O[C@H]1CCNC1 H6043 [1,0,0,1,0,0|2,0,0]=4 160 B6R1.2 O[C@H]1CCNC1 P6678 [1,0,0,1,0,0|2,0,0]=4 161 B6R1.2 O[C@H]1CCOC1 H2612 [1,0,0,1,0,0|2,0,0]=4 162 B6R1.3 NCCC1CC1 C14004 [1,0,0,1,0,0|1,0,1]=4 163 B6R1.3 NOCC1CC1 C2245 [1,0,0,1,0,0|2,0,0]=4 164 B6R1.10 CC1(C)COC1 D12729 [1,0,0,1,0,0|1,0,0]=3 165 B6R1.11 CC(=O)C1CC1 C0960 [1,0,0,1,0,0|0,0,0]=2 166 B6R1.11 O=C(O)C1CC1 C1203 [1,0,0,1,0,0|1,0,0]=3 167 B8R1.3 CN1CCC(=O)CC1 M3185 [0,0,0,1,0,1|1,0,0]=3 168 B8R1.3 C[C@H]1CC[C@H](N)CC1 M17931 [0,0,0,1,0,1|1,0,1]=4 169 B8R1.3 C[C@H]1CC[C@H](N)CC1 M6135 [0,0,0,1,0,1|1,0,1]=4 170 B8R1.3 C[C@H]1CN[C@H](C)CN1 D3385 [0,0,0,1,0,1|1,0,1]=4 171 B8R1.3 O=C1CCC(O)CC1 H15821 [0,0,0,1,0,1|1,0,0]=3 172 B8R1.3 O=C1CC[C@H](O)CN1 H14910 [0,0,0,1,0,1|1,0,0]=3 173 B8R1.77 CC1(C)CC1C(=O)O D2248 [0,0,0,1,0,1|1,0,0]=3 174 B8R1.77 CC1(C)C[C@@H]1C(=O)O T7829 [0,0,0,1,0,1|1,0,0]=3 175 B8R1.77 CC1(C)C[C@@H]1C(N)=O D2247 [0,0,0,1,0,1|1,0,0]=3 176 B8R1.1 CCC1=NC(C)CN1 E1868 [0,1,0,1,0,0|2,0,0]=4 177 B8R1.1 O=C1CC[C@@H](CBr)N1 B12676 [0,1,0,1,0,0|1,0,0]=3 178 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [0,1,0,1,0,0|1,0,0]=3 179 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [0,1,0,1,0,0|1,0,0]=3 180 B8R1.4 CC1CNCC(C)C1 L11275 [0,1,0,1,0,0|1,0,1]=4 181 B8R1.43 NCC1CC1C(=O)O A12911 [0,1,0,1,0,0|1,0,0]=3 182 B8R1.54 N[C@H](C(=O)O)C1CC1 A12813 [0,1,0,1,0,0|1,0,0]=3