0 B6R0.2 CC(=O)NC(=N)N 3986 [0,0,0,0,0,0|4,0,0]=4 1 B6R0.2 CC(=O)\C=C(/C)N 12810 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.2 CC(C)=CC(=O)Cl 35639 [0,0,0,0,0,0|2,0,1]=3 3 B6R0.2 CC(C)=CC(=O)O 21295 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.2 CC(C)CB(O)O 7976 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [0,0,0,0,0,0|4,0,0]=4 6 B6R0.2 CC(Cl)OC(=O)Cl 17418 [0,0,0,0,0,0|4,0,0]=4 7 B6R0.2 CC(N)CN(C)C 21318 [0,0,0,0,0,0|1,0,1]=2 8 B6R0.2 CC(O)CC(=O)O 13860 [0,0,0,0,0,0|3,0,0]=3 9 B6R0.2 CN(C)CC(=O)O 21520 [0,0,0,0,0,0|1,0,0]=1 10 B6R0.2 C[C@@H](N)CC(=O)O 30087 [0,0,0,0,0,0|3,0,0]=3 11 B6R0.2 C[C@H](N)CC(=O)O 13856 [0,0,0,0,0,0|3,0,0]=3 12 B6R0.2 C[C@H](N)CN(C)C 31826 [0,0,0,0,0,0|1,0,1]=2 13 B6R0.2 NC(=O)C[N+](=O)[O-] 33395 [0,0,0,0,0,0|2,0,1]=3 14 B6R0.2 O=C(O)CC(=O)O 35063 [0,0,0,0,0,0|4,0,0]=4 15 B6R0.2 O=C(O)C[N+](=O)[O-] 17232 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.1 CC#CC(=O)O 16226 [1,0,0,0,0,0|2,0,1]=4 17 B5R0.1 CC(C)=CC=O 3075 [1,0,0,0,0,0|1,0,1]=3 18 B5R0.1 CC(C)CCI 3950 [1,0,0,0,0,0|2,0,1]=4 19 B5R0.1 CC(C)CNN 18739 [1,0,0,0,0,0|2,0,0]=3 20 B5R0.1 CCCC(=N)N 16315 [1,0,0,0,0,0|2,0,0]=3 21 B5R0.1 CCCC(=O)Cl 13241 [1,0,0,0,0,0|2,0,0]=3 22 B5R0.1 CCCC(C)N 26317 [1,0,0,0,0,0|2,0,1]=4 23 B5R0.1 CN(C)CC=O 26115 [1,0,0,0,0,0|0,0,0]=1 24 B5R0.1 CN(C)CCS 35662 [1,0,0,0,0,0|0,1,1]=3 25 B5R0.1 CNCC(=O)O 10995 [1,0,0,0,0,0|1,0,0]=2 26 B5R0.1 N#CCC(=O)O 20139 [1,0,0,0,0,0|3,0,0]=4 27 B5R0.1 NCCC(=O)O 10996 [1,0,0,0,0,0|3,0,0]=4 28 B5R0.1 NCCC(N)=O 18936 [1,0,0,0,0,0|2,0,0]=3 29 B5R0.1 O=C(Cl)CCBr 31904 [1,0,0,0,0,0|3,0,0]=4 30 B5R0.1 O=C(Cl)CCCl 13691 [1,0,0,0,0,0|3,0,0]=4 31 B5R0.1 O=C(O)CCCl 13689 [1,0,0,0,0,0|3,0,0]=4 32 B5R0.1 O=C(O)CCO 12598 [1,0,0,0,0,0|3,0,0]=4 33 B5R0.1 O=C(O)CCS 36422 [1,0,0,0,0,0|3,0,0]=4 34 B7R0.2 C=CC(=O)NC(C)C 35024 [0,1,0,0,0,0|3,0,0]=4 35 B7R0.2 C=CC(C)CC(=O)O 21406 [0,1,0,0,0,0|2,0,1]=4 36 B7R0.2 CC(C)C[C@@H](N)CO 12435 [0,1,0,0,0,0|1,0,2]=4 37 B7R0.2 CC(C)C[C@H](N)CO 25957 [0,1,0,0,0,0|1,0,2]=4 38 B7R0.2 CC(C)NC(=O)CBr 17628 [0,1,0,0,0,0|3,0,0]=4 39 B7R0.2 CCC(=O)CC(C)=O 24813 [0,1,0,0,0,0|3,0,0]=4 40 B7R0.2 CCC(C)CC(=O)O 11272 [0,1,0,0,0,0|2,0,0]=3 41 B7R0.2 CCC(N)CC(=O)O 13448 [0,1,0,0,0,0|3,0,0]=4 42 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,1,0,0,0,0|2,0,0]=3 43 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,1,0,0,0,0|2,0,0]=3 44 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,1,0,0,0,0|2,0,1]=4 45 B7R0.2 CN(C)CC(O)CO 32210 [0,1,0,0,0,0|1,0,2]=4 46 B7R0.2 CN(C)C[C@@H](O)CO 25206 [0,1,0,0,0,0|1,0,2]=4 47 B7R0.2 CN(C)C[C@H](O)CO 25208 [0,1,0,0,0,0|1,0,2]=4 48 B7R0.2 CN\C(C)=C\C(C)=O 12814 [0,1,0,0,0,0|2,0,1]=4 49 B7R0.2 COC(=O)C=C(C)C 35911 [0,1,0,0,0,0|2,0,1]=4 50 B7R0.2 COC(=O)CC(C)=O 24182 [0,1,0,0,0,0|3,0,0]=4 51 B7R0.2 COC(=O)CC(N)=S 16742 [0,1,0,0,0,0|2,1,0]=4 52 B7R0.2 COC(=O)C[C@@H](C)O 13967 [0,1,0,0,0,0|3,0,0]=4 53 B7R0.2 COC(=O)C[C@H](C)O 13965 [0,1,0,0,0,0|3,0,0]=4 54 B7R0.2 COC(=O)NC(N)=O 12458 [0,1,0,0,0,0|3,0,0]=4 55 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [0,1,0,0,0,0|3,0,0]=4 56 B7R0.2 NC[C@H](O)CC(=O)O 5722 [0,1,0,0,0,0|3,0,0]=4 57 B7R0.2 N[C@H](CO)CC(=O)O 30050 [0,1,0,0,0,0|3,0,0]=4 58 B7R0.2 N[C@H](CO)CC(=O)O 30146 [0,1,0,0,0,0|3,0,0]=4 59 B7R0.9 CC(=O)CC(C)(C)N 19406 [0,1,0,0,0,0|2,0,0]=3 60 B7R0.9 CC(C)(C)CC(=O)Cl 2093 [0,1,0,0,0,0|2,0,0]=3 61 B7R0.9 CC(C)(O)CC(=O)O 6288 [0,1,0,0,0,0|2,0,0]=3 62 B7R0.9 CC(C)CS(=O)(=O)Cl 31413 [0,1,0,0,0,0|3,0,0]=4 63 B7R0.9 CS(=O)(=O)CC(=O)O 20136 [0,1,0,0,0,0|3,0,0]=4 64 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,1,0,0,0,0|2,0,0]=3 65 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,1,0,0,0,0|2,0,0]=3 66 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,1,0,0,0,0|2,0,0]=3 67 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,1,0,0,0,0|2,0,0]=3 68 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [0,1,0,0,0,0|1,0,0]=2 69 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,1,0,0,0,0|2,0,0]=3 70 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,1,0,0,0,0|3,0,0]=4 71 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,1,0,0,0,0|3,0,0]=4 72 B7R0.16 CN(C)C(=O)C(=O)O 12917 [0,1,0,0,0,0|1,0,1]=3 73 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,1,0,0,0,0|3,0,0]=4 74 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,1,0,0,0,0|3,0,0]=4 75 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,1,0,0,0,0|3,0,0]=4 76 B7R0.16 NC(=O)C(N)C(N)=O 24631 [0,1,0,0,0,0|3,0,0]=4 77 B7R1.2 CC1=CC(=O)CC1 25608 [0,0,0,1,0,0|2,0,1]=4 78 B7R1.2 CC1COC(=O)C1 35360 [0,0,0,1,0,0|2,0,0]=3 79 B7R1.2 CC1COC(=O)O1 27468 [0,0,0,1,0,0|3,0,0]=4 80 B7R1.2 CN1C=C(N)C=N1 32367 [0,0,0,1,0,0|2,0,1]=4 81 B7R1.2 CN1C=C(N)C=N1 35967 [0,0,0,1,0,0|2,0,1]=4 82 B7R1.2 CN1C=CC(N)=N1 9118 [0,0,0,1,0,0|2,0,1]=4 83 B7R1.2 CN1C=NC(N)=N1 34530 [0,0,0,1,0,0|2,0,1]=4 84 B7R1.2 CN1CCC(=O)C1 20342 [0,0,0,1,0,0|1,0,0]=2 85 B7R1.2 CN1CCC(N)C1 15706 [0,0,0,1,0,0|1,0,1]=3 86 B7R1.2 CN1CCC(O)C1 14117 [0,0,0,1,0,0|1,0,2]=4 87 B7R1.2 CN1CC[C@@H](O)C1 13969 [0,0,0,1,0,0|1,0,2]=4 88 B7R1.2 CN1N=NC(N)=N1 19906 [0,0,0,1,0,0|3,0,0]=4 89 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,0,0,1,0,0|3,0,0]=4 90 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,0,0,1,0,0|3,0,0]=4 91 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,0,0,1,0,0|3,0,0]=4 92 B7R1.2 NC1CNC(=O)C1 31656 [0,0,0,1,0,0|2,0,0]=3 93 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,0,0,1,0,0|3,0,0]=4 94 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,0,0,1,0,0|3,0,0]=4 95 B7R1.2 O=C1CC(O)CO1 35886 [0,0,0,1,0,0|3,0,0]=4 96 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,0,0,1,0,0|2,0,0]=3 97 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,0,0,1,0,0|3,0,0]=4 98 B7R1.2 O=C1C[C@@H](S)CN1 26289 [0,0,0,1,0,0|2,0,0]=3 99 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,0,0,1,0,0|2,0,0]=3 100 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,0,0,1,0,0|3,0,0]=4 101 B7R1.20 O=C(O)CC1CC1 19703 [0,0,0,1,0,0|2,0,0]=3 102 B5R0.5 C=C(C)C(=O)Cl 45061 [0,0,0,0,1,0|2,0,1]=4 103 B5R0.5 C=C(C)C(=O)[O-] 13118 [0,0,0,0,1,0|2,0,1]=4 104 B5R0.5 C=C(C)C(=O)[O-] 13119 [0,0,0,0,1,0|2,0,1]=4 105 B5R0.5 C=C(C)C(=O)[O-] 21062 [0,0,0,0,1,0|2,0,1]=4 106 B5R0.5 C=C(C)C(=O)[O-] 21065 [0,0,0,0,1,0|2,0,1]=4 107 B5R0.5 CC(=O)C(=O)O 18177 [0,0,0,0,1,0|3,0,0]=4 108 B5R0.5 CC(=O)C(C)Br 12679 [0,0,0,0,1,0|3,0,0]=4 109 B5R0.5 CC(Br)C(=O)Cl 35707 [0,0,0,0,1,0|3,0,0]=4 110 B5R0.5 CC(C)C(=O)Cl 18648 [0,0,0,0,1,0|2,0,0]=3 111 B5R0.5 CC(C)C(N)=O 21345 [0,0,0,0,1,0|1,0,0]=2 112 B5R0.5 CC(Cl)C(=O)O 5746 [0,0,0,0,1,0|3,0,0]=4 113 B5R0.5 CC(F)C(=O)O 13698 [0,0,0,0,1,0|3,0,0]=4 114 B5R0.5 CC(N)C(=O)O 11009 [0,0,0,0,1,0|3,0,0]=4 115 B5R0.5 CC(O)C(=O)O 30331 [0,0,0,0,1,0|3,0,0]=4 116 B5R0.5 CC(O)C(=O)[O-] 20459 [0,0,0,0,1,0|3,0,0]=4 117 B5R0.5 CN(C)C(=N)N 19198 [0,0,0,0,1,0|1,0,0]=2 118 B5R0.5 CN(C)C(=O)Cl 29326 [0,0,0,0,1,0|1,0,0]=2 119 B5R0.5 CN(C)C(=S)Cl 35206 [0,0,0,0,1,0|1,1,0]=3 120 B5R0.5 C[C@@H](Br)C(=O)O 26125 [0,0,0,0,1,0|3,0,0]=4 121 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [0,0,0,0,1,0|3,0,0]=4 122 B5R0.5 C[C@@H](N)C(=O)O 11002 [0,0,0,0,1,0|3,0,0]=4 123 B5R0.5 C[C@@H](N)C(N)=O 12667 [0,0,0,0,1,0|2,0,0]=3 124 B5R0.5 C[C@@H](O)C(=O)O 16738 [0,0,0,0,1,0|3,0,0]=4 125 B5R0.5 C[C@H](Br)C(=O)O 8278 [0,0,0,0,1,0|3,0,0]=4 126 B5R0.5 C[C@H](N)C(=O)O 12862 [0,0,0,0,1,0|3,0,0]=4 127 B5R0.5 C[C@H](N)C(N)=O 5715 [0,0,0,0,1,0|2,0,0]=3 128 B5R0.5 C[C@H](O)C(=O)O 26021 [0,0,0,0,1,0|3,0,0]=4 129 B5R0.5 C[N+](C)=C(Cl)Cl 32209 [0,0,0,0,1,0|2,0,1]=4 130 B5R0.5 NC(=O)C(N)=O 17273 [0,0,0,0,1,0|3,0,0]=4 131 B5R0.5 [*]C(=O)[C@H](C)N 24898 [0,0,0,0,1,0|3,0,0]=4 132 B7R0.6 C=C(C)CCC(C)=O 25282 [0,0,0,0,0,1|2,0,1]=4 133 B7R0.6 CC(=O)CCC(=O)O 11206 [0,0,0,0,0,1|3,0,0]=4 134 B7R0.6 CC(=O)CNC(C)=O 16497 [0,0,0,0,0,1|3,0,0]=4 135 B7R0.6 CC(=O)NCC(=O)O 8849 [0,0,0,0,0,1|3,0,0]=4 136 B7R0.6 CC(=O)OCC(=O)Cl 20920 [0,0,0,0,0,1|3,0,0]=4 137 B7R0.6 CC(C)CCC(=O)Cl 20015 [0,0,0,0,0,1|2,0,0]=3 138 B7R0.6 CC(C)CO[N+](=O)[O-] 28953 [0,0,0,0,0,1|3,0,0]=4 139 B7R0.6 CN(C)\C=C\[N+](=O)[O-] 14517 [0,0,0,0,0,1|2,0,1]=4 140 B7R0.6 C[S+](C)CCC(=O)O 35248 [0,0,0,0,0,1|2,0,0]=3 141 B4R0.1 C=CC(N)=O 14147 [2,0,0,0,0,0|0,0,2]=4 142 B4R0.1 CC(=O)CBr 24199 [2,0,0,0,0,0|2,0,0]=4 143 B4R0.1 CC(C)=CBr 29713 [2,0,0,0,0,0|2,0,0]=4 144 B4R0.1 CC(C)CI 3951 [2,0,0,0,0,0|2,0,0]=4 145 B4R0.1 CC(C)NN 26972 [2,0,0,0,0,0|2,0,0]=4 146 B4R0.1 CC=C(C)C 2026 [2,0,0,0,0,0|2,0,0]=4 147 B4R0.1 CCC([NH-])=O 10938 [2,0,0,0,0,0|0,0,1]=3 148 B4R0.1 CCN(C)C 10322 [2,0,0,0,0,0|0,0,1]=3 149 B4R0.1 CCS(=O)[O-] 24643 [2,0,0,0,0,0|2,0,0]=4 150 B4R0.1 CC[C@@H](C)N 6741 [2,0,0,0,0,0|1,0,1]=4 151 B4R0.1 CC[C@H](C)N 6743 [2,0,0,0,0,0|1,0,1]=4 152 B4R0.1 CN(C)C=O 23341 [2,0,0,0,0,0|0,0,0]=2 153 B4R0.1 CNC(N)=S 35584 [2,0,0,0,0,0|0,1,0]=3 154 B4R0.1 CSC(=N)N 20041 [2,0,0,0,0,0|2,0,0]=4 155 B4R0.1 C[C@@H](N)CN 29215 [2,0,0,0,0,0|1,0,1]=4 156 B4R0.1 C[C@@H](O)CN 5721 [2,0,0,0,0,0|2,0,0]=4 157 B4R0.1 C[C@H](N)CN 15232 [2,0,0,0,0,0|1,0,1]=4 158 B4R0.1 C[C@H](O)CN 5720 [2,0,0,0,0,0|2,0,0]=4 159 B4R0.1 N=C(N)CCl 20222 [2,0,0,0,0,0|2,0,0]=4 160 B4R0.1 NC(=O)CBr 31995 [2,0,0,0,0,0|1,0,0]=3 161 B4R0.1 NC(=O)CI 12542 [2,0,0,0,0,0|1,0,0]=3 162 B4R0.1 NCC(=O)O 18924 [2,0,0,0,0,0|1,0,0]=3 163 B4R0.1 NCC(=O)[O-] 26210 [2,0,0,0,0,0|1,0,0]=3 164 B4R0.1 NCC(=O)[O-] 9921 [2,0,0,0,0,0|1,0,0]=3 165 B4R0.1 NCC(N)=O 13019 [2,0,0,0,0,0|0,0,0]=2 166 B4R0.1 NNC(N)=O 15701 [2,0,0,0,0,0|1,0,0]=3 167 B4R0.1 NNC(N)=S 13594 [2,0,0,0,0,0|1,1,0]=4 168 B4R0.1 O=C(Cl)CBr 24880 [2,0,0,0,0,0|2,0,0]=4 169 B4R0.1 O=C(O)CBr 13144 [2,0,0,0,0,0|2,0,0]=4 170 B4R0.2 CNCC#N 35842 [2,0,0,0,0,0|0,0,2]=4 171 B4R0.2 CNCCCl 35179 [2,0,0,0,0,0|1,0,1]=4 172 B4R0.2 CNCCN 4020 [2,0,0,0,0,0|0,0,1]=3 173 B4R0.2 CSCCN 19131 [2,0,0,0,0,0|1,0,1]=4 174 B4R0.2 N#CCC=O 18435 [2,0,0,0,0,0|2,0,0]=4 175 B6R0.1 CCOC(=O)CN 10926 [1,1,0,0,0,0|2,0,0]=4 176 B6R0.1 CCOC(=O)NO 12451 [1,1,0,0,0,0|2,0,0]=4 177 B6R0.1 CNCC(=O)OC 10901 [1,1,0,0,0,0|1,0,0]=3 178 B6R0.1 N#CCC(=O)NN 45189 [1,1,0,0,0,0|2,0,0]=4 179 B6R0.3 CCC(Br)C(=O)O 14564 [1,1,0,0,0,0|2,0,0]=4 180 B6R0.3 CCC(N)C(=O)O 27168 [1,1,0,0,0,0|2,0,0]=4 181 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [1,1,0,0,0,0|2,0,0]=4 182 B6R0.3 CC[C@@H](C)C(=O)O 32186 [1,1,0,0,0,0|2,0,0]=4 183 B6R0.3 CC[C@@H](N)C(=O)O 13431 [1,1,0,0,0,0|2,0,0]=4 184 B6R0.3 CC[C@@H](N)C(=O)O 15607 [1,1,0,0,0,0|2,0,0]=4 185 B6R0.3 CC[C@H](Br)C(=O)O 8279 [1,1,0,0,0,0|2,0,0]=4 186 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|2,0,0]=4 187 B6R0.3 CC[C@H](C)C(=O)O 36048 [1,1,0,0,0,0|2,0,0]=4 188 B6R0.3 CC[C@H](N)C(=O)O 16473 [1,1,0,0,0,0|2,0,0]=4 189 B6R0.3 CC[C@H](N)C(=O)O 16477 [1,1,0,0,0,0|2,0,0]=4 190 B6R0.3 CC[C@H](N)C(N)=O 28166 [1,1,0,0,0,0|1,0,0]=3 191 B6R0.3 CC[C@H](N)C(N)=O 5725 [1,1,0,0,0,0|1,0,0]=3 192 B6R0.3 CC[C@H](O)C(=O)O 8265 [1,1,0,0,0,0|2,0,0]=4 193 B6R0.3 CN(C)C(=O)CN 22320 [1,1,0,0,0,0|0,0,2]=4 194 B6R0.3 CN[C@@H](C)C(=O)O 24906 [1,1,0,0,0,0|1,0,0]=3 195 B6R0.3 NC(=O)[C@@H](N)CO 26034 [1,1,0,0,0,0|2,0,0]=4 196 B6R0.4 C=C(C)CNCC 10272 [1,1,0,0,0,0|2,0,0]=4 197 B6R0.4 CC(=O)CCCCl 17207 [1,1,0,0,0,0|2,0,0]=4 198 B6R0.4 CC(C)NCCN 8612 [1,1,0,0,0,0|1,0,1]=4 199 B6R0.4 CCCCC(=O)Cl 21358 [1,1,0,0,0,0|2,0,0]=4 200 B6R0.4 CCCCC(=O)[O-] 27064 [1,1,0,0,0,0|2,0,0]=4 201 B6R0.4 CCNCC(=O)O 23122 [1,1,0,0,0,0|1,0,0]=3 202 B6R0.4 CN(C)CCCCl 20698 [1,1,0,0,0,0|1,0,1]=4 203 B6R0.4 CN(C)\C=C\C#N 30450 [1,1,0,0,0,0|0,0,2]=4 204 B6R0.4 CNCCC(C)C 16229 [1,1,0,0,0,0|1,0,1]=4 205 B6R0.4 O=C(Cl)CCCCl 32347 [1,1,0,0,0,0|2,0,0]=4 206 B6R0.4 O=C(O)CCCBr 3754 [1,1,0,0,0,0|2,0,0]=4 207 B6R0.4 O=C(O)CCCS 36247 [1,1,0,0,0,0|2,0,0]=4 208 B6R0.5 C=CC[Si](C)(C)C 13670 [1,1,0,0,0,0|2,0,0]=4 209 B6R0.5 CC(C)(C)CC=O 3076 [1,1,0,0,0,0|1,0,0]=3 210 B6R0.7 CC(=O)C(C)(C)O 20018 [0,1,0,0,1,0|2,0,0]=4 211 B6R0.7 CC(C)(Br)C(=O)Br 18672 [0,1,0,0,1,0|2,0,0]=4 212 B6R0.7 CC(C)(C)C(=O)O 16826 [0,1,0,0,1,0|2,0,0]=4 213 B6R0.7 CC(C)(C)C(=O)[O-] 31972 [0,1,0,0,1,0|2,0,0]=4 214 B6R0.7 CC(C)(C)S(N)=O 9911 [0,1,0,0,1,0|2,0,0]=4 215 B6R0.7 CC(C)(C)[S@@](N)=O 6057 [0,1,0,0,1,0|2,0,0]=4 216 B6R0.7 CC(C)(C)[S@](N)=O 6058 [0,1,0,0,1,0|2,0,0]=4 217 B6R0.7 CC(C)(N)C(=O)O 16474 [0,1,0,0,1,0|2,0,0]=4 218 B6R0.7 CC(C)(N)C(N)=O 31964 [0,1,0,0,1,0|1,0,0]=3 219 B6R0.7 CC(C)S(N)(=O)=O 16612 [0,1,0,0,1,0|2,0,0]=4 220 B6R0.7 CN(C)C(C)(C)N 31827 [0,1,0,0,1,0|1,0,1]=4 221 B6R0.7 CN(C)S(N)(=O)=O 21815 [0,1,0,0,1,0|1,0,0]=3 222 B8R0.9 CN(C)CCN(C)C=O 36059 [0,1,0,0,0,1|2,0,0]=4 223 B8R0.23 CC(C)CC(N)C(=O)O 26534 [0,1,0,0,0,1|2,0,0]=4 224 B8R0.23 CC(C)CC(O)C(=O)O 22723 [0,1,0,0,0,1|2,0,0]=4 225 B8R0.23 CC(C)C[C@@H](N)C(=O)O 12374 [0,1,0,0,0,1|2,0,0]=4 226 B8R0.23 CC(C)C[C@H](F)C(=O)O 10708 [0,1,0,0,0,1|2,0,0]=4 227 B8R0.23 CC(C)C[C@H](N)C(=O)O 13183 [0,1,0,0,0,1|2,0,0]=4 228 B8R0.23 CC(C)C[C@H](N)C(N)=O 13171 [0,1,0,0,0,1|1,0,0]=3 229 B8R0.23 CC(C)C[C@H](O)C(=O)O 8273 [0,1,0,0,0,1|2,0,0]=4 230 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30142 [0,1,0,0,0,1|2,0,0]=4 231 B8R0.23 CC(C)[C@@H](N)CC(=O)O 30151 [0,1,0,0,0,1|2,0,0]=4 232 B8R0.23 CC(C)[C@H](N)CC(=O)O 23284 [0,1,0,0,0,1|2,0,0]=4 233 B8R0.23 CC(C)[C@H](N)CC(=O)O 30172 [0,1,0,0,0,1|2,0,0]=4 234 B8R0.23 CN(C)C(=N)NC(=N)N 35234 [0,1,0,0,0,1|1,0,1]=4 235 B8R0.29 CC(C)(C)NCC(=O)O 32009 [0,1,0,0,0,1|2,0,0]=4 236 B8R0.29 CC(C)(C)NCC(=O)O 32035 [0,1,0,0,0,1|2,0,0]=4 237 B8R0.2 CCC(C)C(N)C(=O)O 12389 [0,2,0,0,0,0|2,0,0]=4 238 B8R0.2 CC[C@@H](C)[C@@H](N)C(=O)O 17263 [0,2,0,0,0,0|2,0,0]=4 239 B8R0.2 CC[C@@H](C)[C@H](N)C(=O)O 15615 [0,2,0,0,0,0|2,0,0]=4 240 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O 12311 [0,2,0,0,0,0|2,0,0]=4 241 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O 21625 [0,2,0,0,0,0|2,0,0]=4 242 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O 34990 [0,2,0,0,0,0|1,0,0]=3 243 B8R0.2 COC(=O)[C@@H](N)C(C)C 10897 [0,2,0,0,0,0|2,0,0]=4 244 B8R0.2 COC(=O)[C@H](N)C(C)C 10898 [0,2,0,0,0,0|2,0,0]=4 245 B8R0.2 CO[C@@H](C)[C@@H](N)C(=O)O 35398 [0,2,0,0,0,0|2,0,0]=4 246 B8R0.2 CO[C@@H](C)[C@H](N)C(=O)O 20963 [0,2,0,0,0,0|2,0,0]=4 247 B8R0.5 CCOC(=O)CC(N)=O 33632 [0,2,0,0,0,0|2,0,0]=4 248 B8R0.16 COC(CC(C)=O)OC 13759 [0,2,0,0,0,0|2,0,0]=4 249 B8R0.16 CO\C(C=O)=C/N(C)C 22794 [0,2,0,0,0,0|1,0,1]=4 250 B8R0.24 CC(C)(C)OC(=O)CN 11144 [0,2,0,0,0,0|2,0,0]=4 251 B8R0.24 CC(C)(C)OC(=O)CN 35328 [0,2,0,0,0,0|2,0,0]=4 252 B8R0.24 CC(C)(C)OC(=O)NN 27027 [0,2,0,0,0,0|2,0,0]=4 253 B8R0.24 CNC(=O)OC(C)(C)C 24627 [0,2,0,0,0,0|2,0,0]=4 254 B8R0.27 CC(C)(C)[C@@H](N)C(=O)O 15620 [0,2,0,0,0,0|2,0,0]=4 255 B8R0.27 CC(C)(C)[C@H](Br)C(=O)O 26243 [0,2,0,0,0,0|2,0,0]=4 256 B8R0.27 CC(C)(C)[C@H](N)C(=O)O 16885 [0,2,0,0,0,0|2,0,0]=4 257 B8R0.27 CC(C)(O)[C@H](N)C(=O)O 25580 [0,2,0,0,0,0|2,0,0]=4 258 B8R0.27 CC(C)(S)C(N)C(=O)O 36041 [0,2,0,0,0,0|2,0,0]=4 259 B8R0.27 CC(C)(S)[C@H](N)C(=O)O 35218 [0,2,0,0,0,0|2,0,0]=4 260 B8R0.37 CC(C)C(C)(N)C(N)=O 22146 [0,2,0,0,0,0|1,0,0]=3 261 B8R0.37 CC(C)[C@@](C)(N)C(=O)O 30171 [0,2,0,0,0,0|2,0,0]=4 262 B8R0.37 CC(C)[C@](C)(N)C(=O)O 30148 [0,2,0,0,0,0|2,0,0]=4 263 B6R1.2 CC1CCNC1 19859 [1,0,0,1,0,0|1,0,1]=4 264 B6R1.2 CN1CCCC1 11143 [1,0,0,1,0,0|1,0,1]=4 265 B6R1.2 NC1=NCCC1 32058 [1,0,0,1,0,0|2,0,0]=4 266 B6R1.2 NC1CCNC1 20096 [1,0,0,1,0,0|1,0,1]=4 267 B6R1.2 NC1CCNC1 30371 [1,0,0,1,0,0|1,0,1]=4 268 B6R1.2 NC1CCNC1 9196 [1,0,0,1,0,0|1,0,1]=4 269 B6R1.2 N[C@@H]1CCNC1 5728 [1,0,0,1,0,0|1,0,1]=4 270 B6R1.2 N[C@@H]1CCNC1 5730 [1,0,0,1,0,0|1,0,1]=4 271 B6R1.2 N[C@H]1CCNC1 11156 [1,0,0,1,0,0|1,0,1]=4 272 B6R1.2 N[C@H]1CCNC1 5729 [1,0,0,1,0,0|1,0,1]=4 273 B6R1.2 O=C1C=CCN1 23871 [1,0,0,1,0,0|1,0,1]=4 274 B6R1.2 O=C1CC=NN1 23623 [1,0,0,1,0,0|2,0,0]=4 275 B6R1.2 O=C1CCCC1 30304 [1,0,0,1,0,0|2,0,0]=4 276 B6R1.2 O=C1CCCN1 19110 [1,0,0,1,0,0|1,0,0]=3 277 B6R1.2 O=C1CCNC1 21931 [1,0,0,1,0,0|1,0,0]=3 278 B6R1.2 O=C1CCOC1 15127 [1,0,0,1,0,0|2,0,0]=4 279 B6R1.2 O=C1CCSC1 5575 [1,0,0,1,0,0|2,0,0]=4 280 B6R1.2 O=C1CNCN1 23395 [1,0,0,1,0,0|0,0,0]=2 281 B6R1.2 O=C1NCCO1 8624 [1,0,0,1,0,0|2,0,0]=4 282 B6R1.2 O=C1NCCS1 14582 [1,0,0,1,0,0|2,0,0]=4 283 B6R1.2 S=C1CCCN1 20272 [1,0,0,1,0,0|1,1,0]=4 284 B6R1.3 NCCN1CC1 14229 [1,0,0,1,0,0|0,0,1]=3 285 B6R1.5 NC1CC(=O)C1 16442 [1,0,0,1,0,0|2,0,0]=4 286 B6R1.11 CC(=O)C1CC1 16205 [1,0,0,1,0,0|2,0,0]=4 287 B6R1.11 N=C(N)C1CC1 9046 [1,0,0,1,0,0|2,0,0]=4 288 B6R1.11 NC(=O)C1CC1 21401 [1,0,0,1,0,0|1,0,0]=3 289 B6R1.11 NC(=S)C1CC1 29327 [1,0,0,1,0,0|1,1,0]=4 290 B6R1.11 O=C(Cl)C1CC1 10555 [1,0,0,1,0,0|2,0,0]=4 291 B6R1.11 O=C(O)C1CC1 10557 [1,0,0,1,0,0|2,0,0]=4 292 B6R1.11 O=C([O-])C1CO1 26336 [1,0,0,1,0,0|2,0,0]=4 293 B8R1.3 CN1CCC(=O)CC1 8508 [0,0,0,1,0,1|1,0,0]=3 294 B8R1.3 CN1CCC(N)CC1 3981 [0,0,0,1,0,1|1,0,1]=4 295 B8R1.3 CN1CCC(N)CC1 7619 [0,0,0,1,0,1|1,0,1]=4 296 B8R1.3 CN1CCN(N)CC1 8577 [0,0,0,1,0,1|2,0,0]=4 297 B8R1.3 O=C1CCC(=O)NC1 20071 [0,0,0,1,0,1|2,0,0]=4 298 B8R1.3 O=C1CCC(O)CN1 20072 [0,0,0,1,0,1|2,0,0]=4 299 B8R1.3 O=C1CC[C@@H](O)CN1 20077 [0,0,0,1,0,1|2,0,0]=4 300 B8R1.3 O=C1CC[C@H](O)CN1 20075 [0,0,0,1,0,1|2,0,0]=4 301 B8R1.23 CC1CC(C(=O)O)C1 27314 [0,0,0,1,0,1|2,0,0]=4 302 B8R1.23 CN1CC(C(=O)O)C1 36075 [0,0,0,1,0,1|1,0,0]=3 303 B8R1.51 CC1(C)CCC(=O)N1 22248 [0,0,0,1,0,1|1,0,0]=3 304 B8R1.51 CC1(C)CCC(=O)O1 25722 [0,0,0,1,0,1|2,0,0]=4 305 B8R1.51 CC1(C)CNC(=O)C1 25550 [0,0,0,1,0,1|2,0,0]=4 306 B8R1.51 CC1(C)CNC(=O)N1 34122 [0,0,0,1,0,1|1,0,0]=3 307 B8R1.51 CC1(C)OCC(=O)O1 21008 [0,0,0,1,0,1|2,0,0]=4 308 B8R1.77 CC1(C)C[C@@H]1C(N)=O 6301 [0,0,0,1,0,1|1,0,0]=3 309 B8R1.1 COC1=CC(=O)NC1 26246 [0,1,0,1,0,0|1,0,1]=4 310 B8R1.1 O=C1C[C@H](CF)CO1 29192 [0,1,0,1,0,0|2,0,0]=4 311 B8R1.4 CN1CCNC(=O)C1 23318 [0,1,0,1,0,0|0,0,0]=2 312 B8R1.4 C[C@@H]1CN(C)CCN1 35531 [0,1,0,1,0,0|1,0,1]=4 313 B8R1.4 NC1CCNC(=O)C1 22226 [0,1,0,1,0,0|2,0,0]=4 314 B8R1.4 O=C1CCNC(=O)C1 22543 [0,1,0,1,0,0|2,0,0]=4 315 B8R1.18 CC1=NN(C)C(=O)C1 8412 [0,1,0,1,0,0|2,0,0]=4 316 B8R1.18 CC1CC(=O)N(C)C1 24945 [0,1,0,1,0,0|1,0,0]=3 317 B8R1.40 NCC(=O)NC1CC1 16649 [0,1,0,1,0,0|2,0,0]=4 318 B8R1.54 N[C@H](C(=O)O)C1CC1 17438 [0,1,0,1,0,0|2,0,0]=4 319 B8R0.28 CC(=O)CCC=C(C)C 35423 [0,0,0,0,0,2|2,0,0]=4 320 B8R0.28 CC(C)CCCC(=O)O 36049 [0,0,0,0,0,2|2,0,0]=4 321 B8R0.28 CN(C)CCCC(=O)O 35953 [0,0,0,0,0,2|1,0,0]=3