0 B5R0.1 CC#CC(=O)O 16226 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.1 CC(=O)NCO 11062 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.1 CC(=O)\C=N\O 13359 [0,0,0,0,0,0|3,0,0]=3 3 B5R0.1 CC(=O)\C=N\O 31878 [0,0,0,0,0,0|3,0,0]=3 4 B5R0.1 CC(Br)CCBr 3866 [0,0,0,0,0,0|3,0,1]=4 5 B5R0.1 CC(C)=CC=O 3075 [0,0,0,0,0,0|3,0,1]=4 6 B5R0.1 CC(C)=CCBr 35170 [0,0,0,0,0,0|3,0,0]=3 7 B5R0.1 CC(C)CCI 3950 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.1 CC(N)CCO 29198 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.1 CCCB(O)O 6019 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.1 CCCC(=N)N 16315 [0,0,0,0,0,0|3,0,0]=3 11 B5R0.1 CCCC(=O)Cl 13241 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.1 CCCC(C)N 26317 [0,0,0,0,0,0|2,0,1]=3 13 B5R0.1 CCC[C@@H](C)O 6721 [0,0,0,0,0,0|1,0,2]=3 14 B5R0.1 CCC[C@H](C)O 6719 [0,0,0,0,0,0|1,0,2]=3 15 B5R0.1 CCNC(C)C 10283 [0,0,0,0,0,0|2,0,1]=3 16 B5R0.1 CCOC(=S)[S-] 36079 [0,0,0,0,0,0|1,2,0]=3 17 B5R0.1 CCOC(C)=N 2020 [0,0,0,0,0,0|1,1,0]=2 18 B5R0.1 CCSC(C)=S 12459 [0,0,0,0,0,0|0,1,0]=1 19 B5R0.1 CN(C)CCS 35662 [0,0,0,0,0,0|4,0,0]=4 20 B5R0.1 CNCC(=O)O 10995 [0,0,0,0,0,0|3,0,0]=3 21 B5R0.1 COCC(C)O 1904 [0,0,0,0,0,0|2,0,2]=4 22 B5R0.1 COC[C@@H](C)O 6714 [0,0,0,0,0,0|2,0,2]=4 23 B5R0.1 COC[C@H](C)O 6715 [0,0,0,0,0,0|2,0,2]=4 24 B5R0.1 C[C@@H](O)CCO 6724 [0,0,0,0,0,0|2,0,2]=4 25 B5R0.1 C[C@H](O)CCO 6722 [0,0,0,0,0,0|2,0,2]=4 26 B5R0.1 N#CCC(=O)O 20139 [0,0,0,0,0,0|3,0,1]=4 27 B5R0.1 NCCC(=O)O 10996 [0,0,0,0,0,0|3,0,0]=3 28 B5R0.1 NCCC(N)=O 18936 [0,0,0,0,0,0|3,0,0]=3 29 B5R0.1 O=C(Cl)CCBr 31904 [0,0,0,0,0,0|3,0,0]=3 30 B5R0.1 O=C(Cl)CCCl 13691 [0,0,0,0,0,0|3,0,0]=3 31 B5R0.1 O=C(O)CCCl 13689 [0,0,0,0,0,0|3,0,0]=3 32 B5R0.1 O=C(O)CCO 12598 [0,0,0,0,0,0|3,0,0]=3 33 B5R0.1 O=C(O)CCS 36422 [0,0,0,0,0,0|3,0,0]=3 34 B5R0.1 O=C(O)\C=C\Cl 35750 [0,0,0,0,0,0|3,0,1]=4 35 B5R0.1 O=C(O)\C=C\I 11671 [0,0,0,0,0,0|3,0,1]=4 36 B5R0.1 O=[N+]([O-])CCO 14208 [0,0,0,0,0,0|4,0,0]=4 37 B4R0.1 C#CC(=O)O 23201 [1,0,0,0,0,0|1,0,2]=4 38 B4R0.1 C#CC(C)=O 2024 [1,0,0,0,0,0|0,0,2]=3 39 B4R0.1 C=C(C)CCl 20429 [1,0,0,0,0,0|2,0,0]=3 40 B4R0.1 C=CC(=O)O 21090 [1,0,0,0,0,0|1,0,2]=4 41 B4R0.1 C=CC(N)=O 14147 [1,0,0,0,0,0|1,0,2]=4 42 B4R0.1 CC(=O)CBr 24199 [1,0,0,0,0,0|1,0,0]=2 43 B4R0.1 CC(C)=CBr 29713 [1,0,0,0,0,0|2,0,1]=4 44 B4R0.1 CC(C)CI 3951 [1,0,0,0,0,0|2,0,1]=4 45 B4R0.1 CC(O)CBr 12555 [1,0,0,0,0,0|1,0,2]=4 46 B4R0.1 CC=C(C)C 2026 [1,0,0,0,0,0|1,0,1]=3 47 B4R0.1 CCB(O)O 7960 [1,0,0,0,0,0|2,0,1]=4 48 B4R0.1 CCC(C)Br 3753 [1,0,0,0,0,0|1,0,1]=3 49 B4R0.1 CCC(C)I 3940 [1,0,0,0,0,0|1,0,1]=3 50 B4R0.1 CCC(C)O 6718 [1,0,0,0,0,0|0,0,2]=3 51 B4R0.1 CCC([NH-])=O 10938 [1,0,0,0,0,0|1,0,0]=2 52 B4R0.1 CCN(C)C 10322 [1,0,0,0,0,0|2,0,0]=3 53 B4R0.1 CCS(=O)[O-] 24643 [1,0,0,0,0,0|2,0,0]=3 54 B4R0.1 CC[C@@H](C)N 6741 [1,0,0,0,0,0|1,0,1]=3 55 B4R0.1 CC[C@@H](C)O 6717 [1,0,0,0,0,0|0,0,2]=3 56 B4R0.1 CC[C@H](C)N 6743 [1,0,0,0,0,0|1,0,1]=3 57 B4R0.1 CNC(C)C 10279 [1,0,0,0,0,0|2,0,1]=4 58 B4R0.1 CNC(N)=S 35584 [1,0,0,0,0,0|2,1,0]=4 59 B4R0.1 COC(C)=N 2122 [1,0,0,0,0,0|1,1,0]=3 60 B4R0.1 CSC(=N)N 20041 [1,0,0,0,0,0|2,0,0]=3 61 B4R0.1 C[C@@H](Cl)CO 8287 [1,0,0,0,0,0|2,0,1]=4 62 B4R0.1 C[C@@H](N)CN 29215 [1,0,0,0,0,0|2,0,1]=4 63 B4R0.1 C[C@@H](N)CO 9884 [1,0,0,0,0,0|2,0,1]=4 64 B4R0.1 C[C@@H](O)CBr 23955 [1,0,0,0,0,0|1,0,2]=4 65 B4R0.1 C[C@@H](O)CCl 14071 [1,0,0,0,0,0|1,0,2]=4 66 B4R0.1 C[C@@H](O)CI 23956 [1,0,0,0,0,0|1,0,2]=4 67 B4R0.1 C[C@@H](O)CN 5721 [1,0,0,0,0,0|1,0,2]=4 68 B4R0.1 C[C@@H](O)CO 5857 [1,0,0,0,0,0|1,0,2]=4 69 B4R0.1 C[C@H](Cl)CO 8285 [1,0,0,0,0,0|2,0,1]=4 70 B4R0.1 C[C@H](N)CN 15232 [1,0,0,0,0,0|2,0,1]=4 71 B4R0.1 C[C@H](N)CO 5710 [1,0,0,0,0,0|2,0,1]=4 72 B4R0.1 C[C@H](O)CBr 20478 [1,0,0,0,0,0|1,0,2]=4 73 B4R0.1 C[C@H](O)CCl 14072 [1,0,0,0,0,0|1,0,2]=4 74 B4R0.1 C[C@H](O)CN 5720 [1,0,0,0,0,0|1,0,2]=4 75 B4R0.1 C[C@H](O)CO 5853 [1,0,0,0,0,0|1,0,2]=4 76 B4R0.1 C\C(N)=N\O 31948 [1,0,0,0,0,0|3,0,0]=4 77 B4R0.1 C\C=C(/C)Br 29073 [1,0,0,0,0,0|1,0,1]=3 78 B4R0.1 N=C(N)CCl 20222 [1,0,0,0,0,0|3,0,0]=4 79 B4R0.1 NC(=O)CBr 31995 [1,0,0,0,0,0|2,0,0]=3 80 B4R0.1 NC(=O)CI 12542 [1,0,0,0,0,0|2,0,0]=3 81 B4R0.1 NCC(=O)O 18924 [1,0,0,0,0,0|2,0,0]=3 82 B4R0.1 NCC(=O)[O-] 26210 [1,0,0,0,0,0|2,0,0]=3 83 B4R0.1 NCC(=O)[O-] 9921 [1,0,0,0,0,0|2,0,0]=3 84 B4R0.1 NCC(N)=O 13019 [1,0,0,0,0,0|2,0,0]=3 85 B4R0.1 NNC(N)=O 15701 [1,0,0,0,0,0|3,0,0]=4 86 B4R0.1 O=C(Cl)CBr 24880 [1,0,0,0,0,0|2,0,0]=3 87 B4R0.1 O=C(O)CBr 13144 [1,0,0,0,0,0|2,0,0]=3 88 B4R0.1 O=CC(=O)O 19965 [1,0,0,0,0,0|2,0,1]=4 89 B4R0.2 C#COCC 12592 [1,0,0,0,0,0|0,1,2]=4 90 B4R0.2 C=CCCN 10268 [1,0,0,0,0,0|2,0,1]=4 91 B4R0.2 C=CCCN 36002 [1,0,0,0,0,0|2,0,1]=4 92 B4R0.2 C=CCCO 18909 [1,0,0,0,0,0|2,0,1]=4 93 B4R0.2 C=COCC 18645 [1,0,0,0,0,0|0,1,1]=3 94 B4R0.2 CC#CCO 13061 [1,0,0,0,0,0|2,0,1]=4 95 B4R0.2 CCCCBr 3752 [1,0,0,0,0,0|2,0,1]=4 96 B4R0.2 CCCCI 3939 [1,0,0,0,0,0|2,0,1]=4 97 B4R0.2 CCN=C=O 18636 [1,0,0,0,0,0|1,0,1]=3 98 B4R0.2 CCNCC 14036 [1,0,0,0,0,0|1,0,1]=3 99 B4R0.2 CCNCC 17237 [1,0,0,0,0,0|1,0,1]=3 100 B4R0.2 CCOCCl 18683 [1,0,0,0,0,0|1,1,1]=4 101 B4R0.2 CC[B+]CC 26091 [1,0,0,0,0,0|1,0,1]=3 102 B4R0.2 CNCCCl 35179 [1,0,0,0,0,0|3,0,0]=4 103 B4R0.2 CNCCN 4020 [1,0,0,0,0,0|3,0,0]=4 104 B4R0.2 COCCBr 2138 [1,0,0,0,0,0|3,0,0]=4 105 B4R0.2 COCCCl 1911 [1,0,0,0,0,0|3,0,0]=4 106 B4R0.2 COCCO 35138 [1,0,0,0,0,0|3,0,0]=4 107 B4R0.2 CSCCCl 35891 [1,0,0,0,0,0|3,0,0]=4 108 B4R0.2 CSCCN 19131 [1,0,0,0,0,0|3,0,0]=4 109 B4R0.2 CSCCO 10846 [1,0,0,0,0,0|3,0,0]=4 110 B4R0.2 C\C=C\CC 19602 [1,0,0,0,0,0|1,0,0]=2 111 B4R0.2 C\C=C\CO 21075 [1,0,0,0,0,0|2,0,0]=3 112 B4R0.2 N#CCC=O 18435 [1,0,0,0,0,0|2,0,1]=4 113 B6R0.1 C#CC(=O)OCC 4070 [0,1,0,0,0,0|0,1,1]=3 114 B6R0.1 C=CC(=O)OCC 24719 [0,1,0,0,0,0|0,1,1]=3 115 B6R0.1 CC#CC(=O)OC 12783 [0,1,0,0,0,0|1,0,1]=3 116 B6R0.1 CCOC(=N)CCl 44863 [0,1,0,0,0,0|1,1,0]=3 117 B6R0.1 CCOC(=O)C#N 26282 [0,1,0,0,0,0|0,1,1]=3 118 B6R0.1 CCOC(=O)C=O 27307 [0,1,0,0,0,0|0,1,1]=3 119 B6R0.1 CCOC(=O)CF 23757 [0,1,0,0,0,0|0,1,0]=2 120 B6R0.1 CCOC(=O)CN 10926 [0,1,0,0,0,0|0,1,0]=2 121 B6R0.1 CCOC(=O)NO 12451 [0,1,0,0,0,0|1,1,0]=3 122 B6R0.1 CC\C=C(/C)C=O 36081 [0,1,0,0,0,0|1,0,0]=2 123 B6R0.1 CNCC(=O)OC 10901 [0,1,0,0,0,0|2,0,0]=3 124 B6R0.1 COC(=O)CCBr 19970 [0,1,0,0,0,0|2,0,0]=3 125 B6R0.1 COC(=O)CCN 10900 [0,1,0,0,0,0|2,0,0]=3 126 B6R0.1 COC(=O)NC=O 23790 [0,1,0,0,0,0|2,0,1]=4 127 B6R0.1 COC(=O)\C=C\F 12658 [0,1,0,0,0,0|2,0,1]=4 128 B6R0.1 COC(=O)\C=C\I 11669 [0,1,0,0,0,0|2,0,1]=4 129 B6R0.1 O=C(CBr)CCBr 35308 [0,1,0,0,0,0|2,0,0]=3 130 B6R0.1 [C-]#[N+]CC(=O)OC 36045 [0,1,0,0,0,0|2,0,1]=4 131 B6R0.2 CC(=O)NC(=N)N 3986 [0,1,0,0,0,0|2,0,1]=4 132 B6R0.2 CC(=O)\C=C(/C)N 12810 [0,1,0,0,0,0|1,0,1]=3 133 B6R0.2 CC(C)=CC(=O)Cl 35639 [0,1,0,0,0,0|2,0,1]=4 134 B6R0.2 CC(C)=CC(=O)O 21295 [0,1,0,0,0,0|2,0,1]=4 135 B6R0.2 CC(C)O[N+](=O)[O-] 17254 [0,1,0,0,0,0|2,1,0]=4 136 B6R0.2 CC(C)[NH2+]C(C)C 30286 [0,1,0,0,0,0|2,0,1]=4 137 B6R0.2 CC(Cl)OC(=O)Cl 17418 [0,1,0,0,0,0|1,1,0]=3 138 B6R0.2 CC(N)CN(C)C 21318 [0,1,0,0,0,0|3,0,0]=4 139 B6R0.2 CC(O)CC(=O)O 13860 [0,1,0,0,0,0|2,0,0]=3 140 B6R0.2 CN(C)CC(=O)O 21520 [0,1,0,0,0,0|3,0,0]=4 141 B6R0.2 C[C@@H](N)CC(=O)O 30087 [0,1,0,0,0,0|2,0,0]=3 142 B6R0.2 C[C@@H](O)C[C@@H](C)O 6726 [0,1,0,0,0,0|1,0,2]=4 143 B6R0.2 C[C@H](N)CC(=O)O 13856 [0,1,0,0,0,0|2,0,0]=3 144 B6R0.2 C[C@H](N)CN(C)C 31826 [0,1,0,0,0,0|3,0,0]=4 145 B6R0.2 C[C@H](O)C[C@H](C)O 6728 [0,1,0,0,0,0|1,0,2]=4 146 B6R0.3 CC(CN)C(=O)O 21922 [0,1,0,0,0,0|3,0,0]=4 147 B6R0.3 CC(CN)C(=O)O 30383 [0,1,0,0,0,0|3,0,0]=4 148 B6R0.3 CCC(=O)C(=O)O 24837 [0,1,0,0,0,0|2,0,0]=3 149 B6R0.3 CCC(=O)C(=O)[O-] 17406 [0,1,0,0,0,0|2,0,0]=3 150 B6R0.3 CCC(Br)C(=O)O 14564 [0,1,0,0,0,0|2,0,0]=3 151 B6R0.3 CCC(N)C(=O)O 27168 [0,1,0,0,0,0|2,0,0]=3 152 B6R0.3 CCN(C)C(=O)Cl 16066 [0,1,0,0,0,0|2,0,0]=3 153 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [0,1,0,0,0,0|2,0,0]=3 154 B6R0.3 CC[C@@H](C)C(=O)O 32186 [0,1,0,0,0,0|2,0,0]=3 155 B6R0.3 CC[C@@H](N)C(=O)O 13431 [0,1,0,0,0,0|2,0,0]=3 156 B6R0.3 CC[C@@H](N)C(=O)O 15607 [0,1,0,0,0,0|2,0,0]=3 157 B6R0.3 CC[C@H](Br)C(=O)O 8279 [0,1,0,0,0,0|2,0,0]=3 158 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,1,0,0,0,0|2,0,0]=3 159 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,1,0,0,0,0|2,0,0]=3 160 B6R0.3 CC[C@H](N)C(=O)O 16473 [0,1,0,0,0,0|2,0,0]=3 161 B6R0.3 CC[C@H](N)C(=O)O 16477 [0,1,0,0,0,0|2,0,0]=3 162 B6R0.3 CC[C@H](N)C(N)=O 28166 [0,1,0,0,0,0|2,0,0]=3 163 B6R0.3 CC[C@H](N)C(N)=O 5725 [0,1,0,0,0,0|2,0,0]=3 164 B6R0.3 CC[C@H](O)C(=O)O 8265 [0,1,0,0,0,0|2,0,0]=3 165 B6R0.3 CN[C@@H](C)C(=O)O 24906 [0,1,0,0,0,0|3,0,0]=4 166 B6R0.3 COC(=O)C(C)=O 35415 [0,1,0,0,0,0|2,0,0]=3 167 B6R0.3 CON(C)C(C)=O 12775 [0,1,0,0,0,0|2,0,0]=3 168 B6R0.3 C[C@H](CO)C(=O)O 14230 [0,1,0,0,0,0|3,0,0]=4 169 B6R0.3 C\C=C(/C)C(=O)O 30426 [0,1,0,0,0,0|2,0,1]=4 170 B6R0.3 NC(=O)[C@@H](N)CO 26034 [0,1,0,0,0,0|3,0,0]=4 171 B6R0.3 NC(CO)C(=O)O 11003 [0,1,0,0,0,0|3,0,0]=4 172 B6R0.3 NC(CS)C(=O)O 12372 [0,1,0,0,0,0|3,0,0]=4 173 B6R0.3 NCC(N)C(=O)O 13822 [0,1,0,0,0,0|3,0,0]=4 174 B6R0.3 NCC(O)C(=O)O 23947 [0,1,0,0,0,0|3,0,0]=4 175 B6R0.3 NC[C@@H](N)C(=O)O 13823 [0,1,0,0,0,0|3,0,0]=4 176 B6R0.3 NC[C@H](N)C(=O)O 13356 [0,1,0,0,0,0|3,0,0]=4 177 B6R0.3 NC[C@H](N)C(=O)O 13818 [0,1,0,0,0,0|3,0,0]=4 178 B6R0.3 NC[C@H](O)C(=O)O 26012 [0,1,0,0,0,0|3,0,0]=4 179 B6R0.3 N[C@@H](CO)C(=O)O 10994 [0,1,0,0,0,0|3,0,0]=4 180 B6R0.3 N[C@@H](CS)C(=O)O 19006 [0,1,0,0,0,0|3,0,0]=4 181 B6R0.3 N[C@@H](CS)C(=O)O 19010 [0,1,0,0,0,0|3,0,0]=4 182 B6R0.3 N[C@@H](CS)C(=O)O 23844 [0,1,0,0,0,0|3,0,0]=4 183 B6R0.3 N[C@H](CO)C(=O)O 10704 [0,1,0,0,0,0|3,0,0]=4 184 B6R0.3 N[C@H](CS)C(=O)O 12314 [0,1,0,0,0,0|3,0,0]=4 185 B6R0.3 N[C@H](CS)C(=O)O 16838 [0,1,0,0,0,0|3,0,0]=4 186 B6R0.3 N[C@H](CS)C(=O)O 23177 [0,1,0,0,0,0|3,0,0]=4 187 B6R0.3 N[C@H](CS)C(=O)O 29024 [0,1,0,0,0,0|3,0,0]=4 188 B6R0.4 C#CCCC(=O)O 32190 [0,1,0,0,0,0|2,0,1]=4 189 B6R0.4 C=C(C)CNCC 10272 [0,1,0,0,0,0|2,0,0]=3 190 B6R0.4 C=CCCC(=O)O 20009 [0,1,0,0,0,0|2,0,1]=4 191 B6R0.4 C=CCOC(=O)Cl 20427 [0,1,0,0,0,0|1,1,1]=4 192 B6R0.4 CC(=O)CCCCl 17207 [0,1,0,0,0,0|1,0,0]=2 193 B6R0.4 CC(=O)NCCN 19141 [0,1,0,0,0,0|1,0,0]=2 194 B6R0.4 CC(=O)OCCBr 19081 [0,1,0,0,0,0|0,1,0]=2 195 B6R0.4 CC(Br)CCCBr 12546 [0,1,0,0,0,0|2,0,1]=4 196 B6R0.4 CC(C)NCCN 8612 [0,1,0,0,0,0|2,0,1]=4 197 B6R0.4 CCCCC(=O)Cl 21358 [0,1,0,0,0,0|2,0,0]=3 198 B6R0.4 CCCCC(=O)[O-] 27064 [0,1,0,0,0,0|2,0,0]=3 199 B6R0.4 CCCC[C@@H](C)N 6753 [0,1,0,0,0,0|2,0,1]=4 200 B6R0.4 CCCC[C@@H](C)O 6730 [0,1,0,0,0,0|1,0,2]=4 201 B6R0.4 CCCC[C@H](C)N 6750 [0,1,0,0,0,0|2,0,1]=4 202 B6R0.4 CCCC[C@H](C)O 6732 [0,1,0,0,0,0|1,0,2]=4 203 B6R0.4 CCNCC(=O)O 23122 [0,1,0,0,0,0|2,0,0]=3 204 B6R0.4 CC\C=C\C(C)=O 32068 [0,1,0,0,0,0|1,0,0]=2 205 B6R0.4 CN(C)CCCCl 20698 [0,1,0,0,0,0|3,0,0]=4 206 B6R0.4 CNCCC(C)C 16229 [0,1,0,0,0,0|2,0,1]=4 207 B6R0.4 CO\C=C\C(C)=O 28206 [0,1,0,0,0,0|1,0,1]=3 208 B6R0.4 O=C(Cl)CCCCl 32347 [0,1,0,0,0,0|2,0,0]=3 209 B6R0.4 O=C(O)CCCBr 3754 [0,1,0,0,0,0|2,0,0]=3 210 B6R0.4 O=C(O)CCCS 36247 [0,1,0,0,0,0|2,0,0]=3 211 B6R0.5 CCCP(=O)(O)O 35052 [0,1,0,0,0,0|3,0,0]=4 212 B6R0.5 CCCS(=O)(=O)Cl 24570 [0,1,0,0,0,0|3,0,0]=4 213 B6R0.5 CS(=O)(=O)CCN 35369 [0,1,0,0,0,0|3,0,0]=4 214 B6R1.2 BrC1=CCCC1 29715 [0,0,0,1,0,0|2,0,0]=3 215 B6R1.2 CB1NCCO1 9360 [0,0,0,1,0,0|2,0,1]=4 216 B6R1.2 CC1=CC=CS1 5204 [0,0,0,1,0,0|1,0,2]=4 217 B6R1.2 CC1=CC=NS1 45145 [0,0,0,1,0,0|2,0,1]=4 218 B6R1.2 CC1=NC=CS1 15749 [0,0,0,1,0,0|1,0,2]=4 219 B6R1.2 CC1=NCCC1 9412 [0,0,0,1,0,0|2,0,0]=3 220 B6R1.2 CC1=NCCN1 10179 [0,0,0,1,0,0|2,0,0]=3 221 B6R1.2 CC1CCCN1 11112 [0,0,0,1,0,0|2,0,1]=4 222 B6R1.2 CC1CCCN1 9410 [0,0,0,1,0,0|2,0,1]=4 223 B6R1.2 CC1CCCO1 10841 [0,0,0,1,0,0|1,0,2]=4 224 B6R1.2 CC1CCCS1 12832 [0,0,0,1,0,0|1,0,1]=3 225 B6R1.2 CN1CCCC1 11143 [0,0,0,1,0,0|3,0,0]=4 226 B6R1.2 C[C@@H]1CCCN1 11117 [0,0,0,1,0,0|2,0,1]=4 227 B6R1.2 C[C@@H]1CCCN1 15593 [0,0,0,1,0,0|2,0,1]=4 228 B6R1.2 C[C@H]1CCCN1 11115 [0,0,0,1,0,0|2,0,1]=4 229 B6R1.2 C[C@H]1CCCN1 15594 [0,0,0,1,0,0|2,0,1]=4 230 B6R1.2 NC1=NCCC1 32058 [0,0,0,1,0,0|2,0,0]=3 231 B6R1.2 NC1=NCCS1 17230 [0,0,0,1,0,0|2,0,0]=3 232 B6R1.2 NN1CCCC1 4032 [0,0,0,1,0,0|3,0,0]=4 233 B6R1.2 NN1CCCC1 9801 [0,0,0,1,0,0|3,0,0]=4 234 B6R1.2 O=C1C=CCC1 9803 [0,0,0,1,0,0|1,0,1]=3 235 B6R1.2 O=C1C=CCN1 23871 [0,0,0,1,0,0|1,0,2]=4 236 B6R1.2 O=C1CC=CC1 12654 [0,0,0,1,0,0|1,0,2]=4 237 B6R1.2 O=C1CC=NN1 23623 [0,0,0,1,0,0|2,0,1]=4 238 B6R1.2 O=C1CCCC1 30304 [0,0,0,1,0,0|1,0,0]=2 239 B6R1.2 O=C1CCCN1 19110 [0,0,0,1,0,0|1,0,0]=2 240 B6R1.2 O=C1CCNC1 21931 [0,0,0,1,0,0|2,0,0]=3 241 B6R1.2 O=C1CCOC1 15127 [0,0,0,1,0,0|2,0,0]=3 242 B6R1.2 O=C1CCSC1 5575 [0,0,0,1,0,0|2,0,0]=3 243 B6R1.2 O=C1CNCN1 23395 [0,0,0,1,0,0|2,0,0]=3 244 B6R1.2 O=C1NCCO1 8624 [0,0,0,1,0,0|1,1,0]=3 245 B6R1.2 O=C1NCCS1 14582 [0,0,0,1,0,0|1,0,0]=2 246 B6R1.2 O=S1CCCC1 12544 [0,0,0,1,0,0|2,0,0]=3 247 B6R1.2 O=S1OCCO1 1901 [0,0,0,1,0,0|2,1,0]=4 248 B6R1.2 OC1=NNCC1 44776 [0,0,0,1,0,0|2,0,1]=4 249 B6R1.2 OC1CCCC1 20387 [0,0,0,1,0,0|1,0,2]=4 250 B6R1.2 S=C1CCCN1 20272 [0,0,0,1,0,0|1,1,0]=3 251 B6R1.2 S=C1NCCS1 14579 [0,0,0,1,0,0|1,1,0]=3 252 B6R1.5 NC1CC(=O)C1 16442 [0,0,0,1,0,0|2,0,0]=3 253 B6R1.10 O=S1(=O)CCC1 25943 [0,0,0,1,0,0|3,0,0]=4 254 B6R1.11 CC(=O)C1CC1 16205 [0,0,0,1,0,0|1,0,0]=2 255 B6R1.11 N=C(N)C1CC1 9046 [0,0,0,1,0,0|3,0,0]=4 256 B6R1.11 NC(=O)C1CC1 21401 [0,0,0,1,0,0|2,0,0]=3 257 B6R1.11 NC(=S)C1CC1 29327 [0,0,0,1,0,0|2,1,0]=4 258 B6R1.11 O=C(Cl)C1CC1 10555 [0,0,0,1,0,0|2,0,0]=3 259 B6R1.11 O=C(O)C1CC1 10557 [0,0,0,1,0,0|2,0,0]=3 260 B6R1.11 O=C([O-])C1CO1 26336 [0,0,0,1,0,0|3,0,0]=4 261 B3R0.1 C=CC=O 23303 [2,0,0,0,0,0|0,0,2]=4 262 B3R0.1 C=CCCl 35025 [2,0,0,0,0,0|1,0,1]=4 263 B3R0.1 C=CCI 12655 [2,0,0,0,0,0|1,0,1]=4 264 B3R0.1 C=CCN 19133 [2,0,0,0,0,0|1,0,1]=4 265 B3R0.1 CCCI 3977 [2,0,0,0,0,0|1,0,1]=4 266 B3R0.1 CCC[S-] 35319 [2,0,0,0,0,0|0,1,1]=4 267 B3R0.1 CCNC 10275 [2,0,0,0,0,0|1,0,0]=3 268 B3R0.1 CCNN 16833 [2,0,0,0,0,0|2,0,0]=4 269 B3R0.1 CCON 35706 [2,0,0,0,0,0|1,1,0]=4 270 B3R0.1 CC[Mg]Br 23799 [2,0,0,0,0,0|2,0,0]=4 271 B3R0.1 CNC=O 35283 [2,0,0,0,0,0|1,0,0]=3 272 B3R0.1 CNOC 25934 [2,0,0,0,0,0|1,1,0]=4 273 B3R0.1 COCBr 23167 [2,0,0,0,0,0|1,1,0]=4 274 B3R0.1 CSSC 9665 [2,0,0,0,0,0|1,0,0]=3 275 B3R0.1 NNC=O 32333 [2,0,0,0,0,0|2,0,0]=4 276 B3R0.2 C=C(C)Br 27228 [2,0,0,0,0,0|1,0,1]=4 277 B3R0.2 CC(=O)Cl 17265 [2,0,0,0,0,0|1,0,0]=3 278 B3R0.2 CC(=O)O 22173 [2,0,0,0,0,0|0,1,0]=3 279 B3R0.2 CC(=O)[O-] 10966 [2,0,0,0,0,0|0,1,0]=3 280 B3R0.2 CC(=O)[O-] 18178 [2,0,0,0,0,0|0,1,0]=3 281 B3R0.2 CC(=O)[O-] 26340 [2,0,0,0,0,0|0,1,0]=3 282 B3R0.2 CC(=O)[O-] 3997 [2,0,0,0,0,0|0,1,0]=3 283 B3R0.2 CC(C)Br 18655 [2,0,0,0,0,0|1,0,1]=4 284 B3R0.2 CC(C)I 21400 [2,0,0,0,0,0|1,0,1]=4 285 B3R0.2 CC(O)=S 28961 [2,0,0,0,0,0|0,0,2]=4 286 B3R0.2 CC([O-])=S 25455 [2,0,0,0,0,0|0,0,2]=4 287 B3R0.2 CN(C)C 18299 [2,0,0,0,0,0|2,0,0]=4 288 B3R0.2 CP(C)C 20413 [2,0,0,0,0,0|2,0,0]=4 289 B3R0.2 CS(=O)[O-] 28957 [2,0,0,0,0,0|1,1,0]=4 290 B3R0.2 CS(C)=O 44865 [2,0,0,0,0,0|1,0,0]=3 291 B3R0.2 C[PH](C)=O 29395 [2,0,0,0,0,0|1,0,0]=3 292 B3R0.2 C[S+](C)C 44700 [2,0,0,0,0,0|2,0,0]=4 293 B3R0.2 O=C([O-])O 23592 [2,0,0,0,0,0|1,1,0]=4 294 B3R0.2 O=C([O-])[O-] 19981 [2,0,0,0,0,0|1,1,0]=4 295 B3R0.2 O=C([O-])[O-] 26167 [2,0,0,0,0,0|1,1,0]=4 296 B5R0.3 C#CC(=O)OC 13736 [1,1,0,0,0,0|0,0,2]=4 297 B5R0.3 C=CC(=O)CBr 13741 [1,1,0,0,0,0|0,0,2]=4 298 B5R0.3 C=CC(=O)CO 32353 [1,1,0,0,0,0|0,0,2]=4 299 B5R0.3 CCC(N)CO 14779 [1,1,0,0,0,0|1,0,1]=4 300 B5R0.3 CCP(Cl)CC 6480 [1,1,0,0,0,0|2,0,0]=4 301 B5R0.3 CC[C@@H](O)CO 14093 [1,1,0,0,0,0|0,0,2]=4 302 B5R0.3 CC[C@H](C)C#N 32183 [1,1,0,0,0,0|1,0,1]=4 303 B5R0.3 CC[C@H](C)CN 16256 [1,1,0,0,0,0|1,0,1]=4 304 B5R0.3 CC[C@H](O)CO 14096 [1,1,0,0,0,0|0,0,2]=4 305 B5R0.3 COC(=O)CN 10899 [1,1,0,0,0,0|0,1,0]=3 306 B5R0.3 COC(=O)CS 10788 [1,1,0,0,0,0|0,1,0]=3 307 B5R0.3 COC(=O)NN 17404 [1,1,0,0,0,0|1,1,0]=4 308 B5R0.3 CSC(=S)NN 35538 [1,1,0,0,0,0|1,1,0]=4 309 B5R0.3 O=C(CO)CO 4053 [1,1,0,0,0,0|1,0,0]=3 310 B5R0.4 CCC(C)(C)O 21405 [1,1,0,0,0,0|0,0,2]=4 311 B5R0.4 CNS(C)(=O)=O 23217 [1,1,0,0,0,0|2,0,0]=4 312 B5R0.4 CSS(C)(=O)=O 14140 [1,1,0,0,0,0|1,0,0]=3 313 B5R0.5 C=C(C)C(=C)C 36156 [1,1,0,0,0,0|1,0,1]=4 314 B5R0.5 C=C(C)C(=O)Cl 45061 [1,1,0,0,0,0|1,0,1]=4 315 B5R0.5 C=C(C)C(=O)[O-] 13118 [1,1,0,0,0,0|1,0,1]=4 316 B5R0.5 C=C(C)C(=O)[O-] 13119 [1,1,0,0,0,0|1,0,1]=4 317 B5R0.5 C=C(C)C(=O)[O-] 21062 [1,1,0,0,0,0|1,0,1]=4 318 B5R0.5 C=C(C)C(=O)[O-] 21065 [1,1,0,0,0,0|1,0,1]=4 319 B5R0.5 CC(=O)C(=O)O 18177 [1,1,0,0,0,0|1,0,1]=4 320 B5R0.5 CC(=O)C(C)Br 12679 [1,1,0,0,0,0|0,0,0]=2 321 B5R0.5 CC(Br)C(=O)Cl 35707 [1,1,0,0,0,0|1,0,0]=3 322 B5R0.5 CC(Br)C(C)Br 12534 [1,1,0,0,0,0|1,0,1]=4 323 B5R0.5 CC(C)C(=O)Cl 18648 [1,1,0,0,0,0|1,0,0]=3 324 B5R0.5 CC(C)C(C)O 32297 [1,1,0,0,0,0|0,0,2]=4 325 B5R0.5 CC(C)C(N)=O 21345 [1,1,0,0,0,0|1,0,0]=3 326 B5R0.5 CC(Cl)C(=O)O 5746 [1,1,0,0,0,0|1,0,0]=3 327 B5R0.5 CC(F)C(=O)O 13698 [1,1,0,0,0,0|1,0,0]=3 328 B5R0.5 CC(N)C(=O)O 11009 [1,1,0,0,0,0|1,0,0]=3 329 B5R0.5 CC(O)C(=O)O 30331 [1,1,0,0,0,0|1,0,0]=3 330 B5R0.5 CC(O)C(=O)[O-] 20459 [1,1,0,0,0,0|1,0,0]=3 331 B5R0.5 CN(C)C(=O)Cl 29326 [1,1,0,0,0,0|2,0,0]=4 332 B5R0.5 C[C@@H](Br)C(=O)O 26125 [1,1,0,0,0,0|1,0,0]=3 333 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [1,1,0,0,0,0|1,0,0]=3 334 B5R0.5 C[C@@H](N)C(=O)O 11002 [1,1,0,0,0,0|1,0,0]=3 335 B5R0.5 C[C@@H](N)C(N)=O 12667 [1,1,0,0,0,0|1,0,0]=3 336 B5R0.5 C[C@@H](O)C(=O)O 16738 [1,1,0,0,0,0|1,0,0]=3 337 B5R0.5 C[C@H](Br)C(=O)O 8278 [1,1,0,0,0,0|1,0,0]=3 338 B5R0.5 C[C@H](N)C(=O)O 12862 [1,1,0,0,0,0|1,0,0]=3 339 B5R0.5 C[C@H](N)C(N)=O 5715 [1,1,0,0,0,0|1,0,0]=3 340 B5R0.5 C[C@H](O)C(=O)O 26021 [1,1,0,0,0,0|1,0,0]=3 341 B5R0.5 O=C(O)C(F)F 12637 [1,1,0,0,0,0|2,0,0]=4 342 B5R0.5 O=C([O-])C(Cl)Cl 27176 [1,1,0,0,0,0|2,0,0]=4 343 B5R0.5 [*]C(=O)[C@H](C)N 24898 [1,1,0,0,0,0|1,0,0]=3 344 B5R0.2 BrC\C=C\CBr 9987 [1,1,0,0,0,0|2,0,0]=4 345 B5R0.2 C=COCCCl 17316 [1,1,0,0,0,0|0,1,1]=4 346 B5R0.2 CCC#CCBr 35958 [1,1,0,0,0,0|1,0,1]=4 347 B5R0.2 CCCCCI 3960 [1,1,0,0,0,0|1,0,1]=4 348 B5R0.2 CCCNCC 10270 [1,1,0,0,0,0|1,0,1]=4 349 B5R0.2 CCOCCBr 12476 [1,1,0,0,0,0|0,1,1]=4 350 B5R0.2 CCOCCCl 1932 [1,1,0,0,0,0|0,1,1]=4 351 B5R0.2 CNCCCN 26279 [1,1,0,0,0,0|2,0,0]=4 352 B5R0.2 CNCCCO 30456 [1,1,0,0,0,0|2,0,0]=4 353 B5R0.2 CNCCNC 31976 [1,1,0,0,0,0|2,0,0]=4 354 B5R0.2 COCCC=O 24309 [1,1,0,0,0,0|1,0,0]=3 355 B5R0.2 COCCCBr 11240 [1,1,0,0,0,0|2,0,0]=4 356 B5R0.2 COCCCCl 18632 [1,1,0,0,0,0|2,0,0]=4 357 B5R0.2 COCCCN 16804 [1,1,0,0,0,0|2,0,0]=4 358 B5R0.2 COCCCO 1936 [1,1,0,0,0,0|2,0,0]=4 359 B5R0.2 COCCOC 18652 [1,1,0,0,0,0|2,0,0]=4 360 B5R0.2 ClC\C=C\CCl 18743 [1,1,0,0,0,0|2,0,0]=4 361 B5R0.2 ClC\C=C\CCl 29077 [1,1,0,0,0,0|2,0,0]=4 362 B5R0.2 NC\C=C\CCl 25442 [1,1,0,0,0,0|2,0,0]=4 363 B5R0.2 OC\C=C\CCl 29079 [1,1,0,0,0,0|2,0,0]=4 364 B5R0.2 OC\C=C\CO 13982 [1,1,0,0,0,0|2,0,0]=4 365 B5R0.2 O\C=C\CCO 35113 [1,1,0,0,0,0|1,0,1]=4 366 B7R0.2 C=CC(=O)NC(C)C 35024 [0,2,0,0,0,0|1,0,1]=4 367 B7R0.2 C=CC(C)CC(=O)O 21406 [0,2,0,0,0,0|2,0,0]=4 368 B7R0.2 CC(C)NC(=O)CBr 17628 [0,2,0,0,0,0|1,0,0]=3 369 B7R0.2 CCC(=O)CC(C)=O 24813 [0,2,0,0,0,0|1,0,0]=3 370 B7R0.2 CCC(C)CC(=O)O 11272 [0,2,0,0,0,0|2,0,0]=4 371 B7R0.2 CCC(N)CC(=O)O 13448 [0,2,0,0,0,0|2,0,0]=4 372 B7R0.2 CC[C@@H](C)CC(=O)O 11275 [0,2,0,0,0,0|2,0,0]=4 373 B7R0.2 CC[C@H](C)CC(=O)O 11273 [0,2,0,0,0,0|2,0,0]=4 374 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,2,0,0,0,0|2,0,0]=4 375 B7R0.2 CN\C(C)=C\C(C)=O 12814 [0,2,0,0,0,0|1,0,1]=4 376 B7R0.2 COC(=O)C=C(C)C 35911 [0,2,0,0,0,0|1,0,1]=4 377 B7R0.2 COC(=O)CC(C)=O 24182 [0,2,0,0,0,0|1,0,1]=4 378 B7R0.2 COC(=O)C[C@@H](C)O 13967 [0,2,0,0,0,0|1,0,0]=3 379 B7R0.2 COC(=O)C[C@H](C)O 13965 [0,2,0,0,0,0|1,0,0]=3 380 B7R0.2 COC(=O)\C=C(/C)N 15699 [0,2,0,0,0,0|1,0,1]=4 381 B7R0.2 NC[C@@H](O)CC(=O)O 5723 [0,2,0,0,0,0|2,0,0]=4 382 B7R0.2 NC[C@H](O)CC(=O)O 5722 [0,2,0,0,0,0|2,0,0]=4 383 B7R0.2 N[C@H](CO)CC(=O)O 30050 [0,2,0,0,0,0|2,0,0]=4 384 B7R0.2 N[C@H](CO)CC(=O)O 30146 [0,2,0,0,0,0|2,0,0]=4 385 B7R0.3 C=CCOC(=O)OC 26330 [0,2,0,0,0,0|0,1,1]=4 386 B7R0.3 COC(=O)CCC#N 12831 [0,2,0,0,0,0|1,0,1]=4 387 B7R0.3 COC(=O)CCC=O 29717 [0,2,0,0,0,0|1,0,1]=4 388 B7R0.3 COC(=O)\C=C\CBr 26000 [0,2,0,0,0,0|1,0,1]=4 389 B7R0.3 COC(=O)\C=C\CBr 26406 [0,2,0,0,0,0|1,0,1]=4 390 B7R0.3 CO\C=C\C(=O)OC 26434 [0,2,0,0,0,0|1,0,1]=4 391 B7R0.5 CCCC(C)C(=O)Cl 21794 [0,2,0,0,0,0|1,0,1]=4 392 B7R0.5 CCCC(C)C(=O)O 2465 [0,2,0,0,0,0|1,0,1]=4 393 B7R0.5 CCC[C@H](C)C(=O)O 5642 [0,2,0,0,0,0|1,0,1]=4 394 B7R0.5 CCC[C@H](N)C(=O)O 5727 [0,2,0,0,0,0|2,0,0]=4 395 B7R0.5 CCOC(=O)C(C)F 13697 [0,2,0,0,0,0|0,1,0]=3 396 B7R0.5 CCOC(=O)C(C)N 10928 [0,2,0,0,0,0|0,1,0]=3 397 B7R0.5 CCOC(=O)C(F)F 29087 [0,2,0,0,0,0|0,1,0]=3 398 B7R0.5 CCOC(=O)[C@@H](C)O 15558 [0,2,0,0,0,0|0,1,0]=3 399 B7R0.5 CCOC(=O)[C@H](C)N 12964 [0,2,0,0,0,0|0,1,0]=3 400 B7R0.5 CCOC(=O)[C@H](C)O 26157 [0,2,0,0,0,0|0,1,0]=3 401 B7R0.5 CCOC(=S)C(N)=O 24587 [0,2,0,0,0,0|1,1,0]=4 402 B7R0.5 NC(CCO)C(=O)O 13833 [0,2,0,0,0,0|2,0,0]=4 403 B7R0.5 NC(CCS)C(=O)O 19432 [0,2,0,0,0,0|2,0,0]=4 404 B7R0.5 NCCC(N)C(=O)O 13824 [0,2,0,0,0,0|2,0,0]=4 405 B7R0.5 NCCC(N)C(=O)O 14752 [0,2,0,0,0,0|2,0,0]=4 406 B7R0.5 NCCC(O)C(=O)O 23215 [0,2,0,0,0,0|2,0,0]=4 407 B7R0.5 NCC[C@@H](N)C(=O)O 14751 [0,2,0,0,0,0|2,0,0]=4 408 B7R0.5 NCC[C@H](N)C(=O)O 35110 [0,2,0,0,0,0|2,0,0]=4 409 B7R0.5 NCC[C@H](O)C(=O)O 5719 [0,2,0,0,0,0|2,0,0]=4 410 B7R0.5 N[C@@H](CCBr)C(=O)O 13813 [0,2,0,0,0,0|2,0,0]=4 411 B7R0.5 N[C@@H](CCO)C(=O)O 11050 [0,2,0,0,0,0|2,0,0]=4 412 B7R0.5 N[C@@H](CCS)C(=O)O 26604 [0,2,0,0,0,0|2,0,0]=4 413 B7R0.5 N[C@H](CCO)C(=O)O 13826 [0,2,0,0,0,0|2,0,0]=4 414 B7R0.5 O=C(Cl)C(Br)CCBr 22805 [0,2,0,0,0,0|2,0,0]=4 415 B7R0.5 O=C(O)[C@@H](O)CCO 16051 [0,2,0,0,0,0|2,0,0]=4 416 B7R0.7 C=C(OCC)OCC 32224 [0,2,0,0,0,0|1,1,0]=4 417 B7R0.7 CC#CC(=O)OCC 45161 [0,2,0,0,0,0|0,1,0]=3 418 B7R0.7 CCOC(=O)C=[N+]=[N-] 23911 [0,2,0,0,0,0|0,1,1]=4 419 B7R0.7 CCOC(=O)CCBr 25427 [0,2,0,0,0,0|0,1,0]=3 420 B7R0.7 CCOC(=O)CCN 10927 [0,2,0,0,0,0|0,1,0]=3 421 B7R0.7 CCOC(=O)CNC 10917 [0,2,0,0,0,0|0,1,0]=3 422 B7R0.7 CCOC(=O)CNN 2459 [0,2,0,0,0,0|0,1,0]=3 423 B7R0.7 CCOC(=O)N=C=O 35995 [0,2,0,0,0,0|0,1,1]=4 424 B7R0.7 CCOC(=O)N=C=S 11182 [0,2,0,0,0,0|0,1,1]=4 425 B7R0.7 CCOC(=O)\C=C\I 11670 [0,2,0,0,0,0|0,1,1]=4 426 B7R0.7 O=C(CCCl)CCCl 2482 [0,2,0,0,0,0|2,0,0]=4 427 B7R0.7 [C-]#[N+]CC(=O)OCC 2345 [0,2,0,0,0,0|0,1,0]=3 428 B7R0.10 C=C(CBr)C(=O)OC 17371 [0,2,0,0,0,0|2,0,0]=4 429 B7R0.10 C=C(CCl)C(=O)OC 17372 [0,2,0,0,0,0|2,0,0]=4 430 B7R0.10 C=C(CO)C(=O)OC 17373 [0,2,0,0,0,0|2,0,0]=4 431 B7R0.10 CCC(Br)C(=O)OC 20191 [0,2,0,0,0,0|1,0,0]=3 432 B7R0.10 CC[C@@H](N)C(=O)OC 31750 [0,2,0,0,0,0|1,0,0]=3 433 B7R0.10 COC(=O)C(Cl)CCl 24797 [0,2,0,0,0,0|2,0,0]=4 434 B7R0.10 COC(=O)C(N)CO 10908 [0,2,0,0,0,0|2,0,0]=4 435 B7R0.10 COC(=O)C(O)OC 17980 [0,2,0,0,0,0|2,0,0]=4 436 B7R0.10 COC(=O)[C@@H](N)CO 10895 [0,2,0,0,0,0|2,0,0]=4 437 B7R0.10 COC(=O)[C@@H](N)CS 10881 [0,2,0,0,0,0|2,0,0]=4 438 B7R0.10 COC(=O)[C@H](N)CO 10896 [0,2,0,0,0,0|2,0,0]=4 439 B7R0.10 CON(C)C(=O)CCl 18657 [0,2,0,0,0,0|2,0,0]=4 440 B7R0.9 CC(=O)CC(C)(C)N 19406 [0,2,0,0,0,0|1,0,0]=3 441 B7R0.9 CC(C)(C)CC(=O)Cl 2093 [0,2,0,0,0,0|2,0,0]=4 442 B7R0.9 CC(C)(O)CC(=O)O 6288 [0,2,0,0,0,0|2,0,0]=4 443 B7R0.16 CC(=O)C(=O)C(C)Br 32080 [0,2,0,0,0,0|1,0,0]=3 444 B7R0.16 CC(C)[C@@H](N)C(=O)O 11138 [0,2,0,0,0,0|2,0,0]=4 445 B7R0.16 CC(C)[C@H](Br)C(=O)O 13816 [0,2,0,0,0,0|2,0,0]=4 446 B7R0.16 CC(C)[C@H](Cl)C(=O)O 8294 [0,2,0,0,0,0|2,0,0]=4 447 B7R0.16 CC(C)[C@H](N)C(=O)O 23325 [0,2,0,0,0,0|2,0,0]=4 448 B7R0.16 CC(C)[C@H](N)C(N)=O 34993 [0,2,0,0,0,0|2,0,0]=4 449 B7R0.16 CC(C)[C@H](O)C(=O)O 8274 [0,2,0,0,0,0|2,0,0]=4 450 B7R0.16 CC(O)C(N)C(=O)O 12340 [0,2,0,0,0,0|2,0,0]=4 451 B7R0.16 CC(O)C(N)C(=O)O 20724 [0,2,0,0,0,0|2,0,0]=4 452 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O 19051 [0,2,0,0,0,0|2,0,0]=4 453 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O 13029 [0,2,0,0,0,0|2,0,0]=4 454 B7R0.16 C[C@H](O)[C@H](N)C(=O)O 24868 [0,2,0,0,0,0|2,0,0]=4 455 B7R0.13 CCC(C)(C)C(=O)Cl 36536 [0,2,0,0,0,0|2,0,0]=4 456 B7R0.13 CCC(C)(N)C(=O)O 30150 [0,2,0,0,0,0|2,0,0]=4 457 B7R0.13 CCC(F)(F)C(=O)O 15470 [0,2,0,0,0,0|2,0,0]=4 458 B7R0.13 CC[C@@](C)(N)C(=O)O 30164 [0,2,0,0,0,0|2,0,0]=4 459 B7R0.13 CC[C@](C)(N)C(=O)O 29949 [0,2,0,0,0,0|2,0,0]=4 460 B7R0.13 CC[C@](C)(N)C(=O)O 35837 [0,2,0,0,0,0|2,0,0]=4 461 B7R0.15 CC[C@H](CO)C(=O)O 14232 [0,2,0,0,0,0|2,0,0]=4 462 B7R0.15 COC(OC)C(C)=O 9977 [0,2,0,0,0,0|2,0,0]=4 463 B7R0.4 C#CCCCC(=O)O 35033 [0,2,0,0,0,0|2,0,0]=4 464 B7R0.4 CC(=O)CCCCCl 29051 [0,2,0,0,0,0|1,0,0]=3 465 B7R0.4 CC(=O)O\C=C\CBr 28187 [0,2,0,0,0,0|0,1,1]=4 466 B7R0.4 CCCCCC(=O)Cl 21359 [0,2,0,0,0,0|2,0,0]=4 467 B7R0.4 CCC\C=C\C(C)=O 18920 [0,2,0,0,0,0|1,0,0]=3 468 B7R0.4 CCO\C=C\C(=O)O 20958 [0,2,0,0,0,0|1,1,0]=4 469 B7R0.4 COCCOC(=O)Cl 12774 [0,2,0,0,0,0|1,1,0]=4 470 B7R0.4 NCCCCC(=O)O 18964 [0,2,0,0,0,0|2,0,0]=4 471 B7R0.4 NCCCCC(=O)O 31880 [0,2,0,0,0,0|2,0,0]=4 472 B7R0.4 O=C(Cl)CCCCBr 36169 [0,2,0,0,0,0|2,0,0]=4 473 B7R0.4 O=C(Cl)CCCCCl 10919 [0,2,0,0,0,0|2,0,0]=4 474 B7R0.4 O=C(O)CCCCBr 3843 [0,2,0,0,0,0|2,0,0]=4 475 B7R0.6 C=C(C)CCC(C)=O 25282 [0,2,0,0,0,0|1,0,0]=3 476 B7R0.6 CC(=O)CCC(=O)O 11206 [0,2,0,0,0,0|1,0,1]=4 477 B7R0.6 CC(=O)CNC(C)=O 16497 [0,2,0,0,0,0|1,0,0]=3 478 B7R0.6 CC(=O)NCC(=O)O 8849 [0,2,0,0,0,0|1,0,1]=4 479 B7R0.6 CC(=O)NNC(C)=O 23969 [0,2,0,0,0,0|1,0,1]=4 480 B7R0.6 CC(=O)OCC(=O)Cl 20920 [0,2,0,0,0,0|0,1,1]=4 481 B7R0.6 CC(C)CCC(=O)Cl 20015 [0,2,0,0,0,0|2,0,0]=4 482 B7R0.6 C[S+](C)CCC(=O)O 35248 [0,2,0,0,0,0|2,0,0]=4 483 B7R0.6 O=C([O-])CSC(F)F 30267 [0,2,0,0,0,0|2,0,0]=4 484 B5R1.2 NC1CCC1 11047 [1,0,0,1,0,0|1,0,1]=4 485 B5R1.2 NC1CCC1 35736 [1,0,0,1,0,0|1,0,1]=4 486 B5R1.2 O=C1CCC1 9021 [1,0,0,1,0,0|0,0,0]=2 487 B5R1.2 O=C1CCO1 2546 [1,0,0,1,0,0|0,1,0]=3 488 B5R1.2 O=C1COC1 15880 [1,0,0,1,0,0|1,0,0]=3 489 B5R1.2 O=C1CSC1 25389 [1,0,0,1,0,0|1,0,0]=3 490 B5R1.2 OC1CCC1 27295 [1,0,0,1,0,0|0,0,2]=4 491 B5R1.3 CC[C@@H]1CO1 14098 [1,0,0,1,0,0|0,0,2]=4 492 B5R1.3 CC[C@H]1CO1 14100 [1,0,0,1,0,0|0,0,2]=4 493 B5R1.4 CC1OC1C 35217 [1,0,0,1,0,0|0,0,2]=4 494 B5R1.1 C1=CCNC1 18771 [1,0,0,1,0,0|2,0,0]=4 495 B5R1.1 C1=CCNC1 29078 [1,0,0,1,0,0|2,0,0]=4 496 B5R1.1 C1=CCOC1 3987 [1,0,0,1,0,0|2,0,0]=4 497 B5R1.1 C1=COCC1 12854 [1,0,0,1,0,0|0,1,1]=4 498 B5R1.1 C1=NCCO1 24989 [1,0,0,1,0,0|1,0,1]=4 499 B5R1.1 C1=NCCO1 8622 [1,0,0,1,0,0|1,0,1]=4 500 B5R1.1 C1CCNC1 19143 [1,0,0,1,0,0|1,0,1]=4 501 B5R1.1 C1CCOC1 12766 [1,0,0,1,0,0|0,1,1]=4 502 B5R1.1 C1CSCN1 35964 [1,0,0,1,0,0|1,0,1]=4 503 B5R1.1 C1CSCN1 36265 [1,0,0,1,0,0|1,0,1]=4 504 B7R1.1 CCC1=NCCO1 12821 [0,1,0,1,0,0|1,0,1]=4 505 B7R1.1 ClCC1=NCCN1 35031 [0,1,0,1,0,0|2,0,0]=4 506 B7R1.1 O=CC1CCCC1 27475 [0,1,0,1,0,0|1,0,1]=4 507 B7R1.1 O=CC1CCCO1 27177 [0,1,0,1,0,0|0,1,1]=4 508 B7R1.2 CC1=CC(=O)CC1 25608 [0,1,0,1,0,0|1,0,1]=4 509 B7R1.2 CC1=CC=C(C)S1 5194 [0,1,0,1,0,0|1,0,1]=4 510 B7R1.2 CC1=CCC(=O)O1 16859 [0,1,0,1,0,0|0,1,1]=4 511 B7R1.2 CC1=CSC(C)=N1 9937 [0,1,0,1,0,0|1,0,1]=4 512 B7R1.2 CC1=NN=C(C)S1 23972 [0,1,0,1,0,0|1,0,1]=4 513 B7R1.2 CC1COC(=O)C1 35360 [0,1,0,1,0,0|0,1,0]=3 514 B7R1.2 CC1COC(=O)O1 27468 [0,1,0,1,0,0|0,1,0]=3 515 B7R1.2 CN1CCC(=O)C1 20342 [0,1,0,1,0,0|1,0,0]=3 516 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,1,0,1,0,0|0,1,0]=3 517 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,1,0,1,0,0|0,1,0]=3 518 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,1,0,1,0,0|0,1,0]=3 519 B7R1.2 NC1CNC(=O)C1 31656 [0,1,0,1,0,0|1,0,0]=3 520 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,1,0,1,0,0|0,1,0]=3 521 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,1,0,1,0,0|0,1,0]=3 522 B7R1.2 O=C1C=CC(O)C1 27265 [0,1,0,1,0,0|1,0,1]=4 523 B7R1.2 O=C1CC(O)CO1 35886 [0,1,0,1,0,0|0,1,0]=3 524 B7R1.2 O=C1CCC(=O)N1 13765 [0,1,0,1,0,0|1,0,1]=4 525 B7R1.2 O=C1CCC(=O)O1 21337 [0,1,0,1,0,0|0,1,1]=4 526 B7R1.2 O=C1CSC(=O)N1 17487 [0,1,0,1,0,0|1,0,1]=4 527 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,1,0,1,0,0|1,0,0]=3 528 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,1,0,1,0,0|0,1,0]=3 529 B7R1.2 O=C1C[C@@H](S)CN1 26289 [0,1,0,1,0,0|1,0,0]=3 530 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,1,0,1,0,0|1,0,0]=3 531 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,1,0,1,0,0|0,1,0]=3 532 B7R1.3 BrC1=CCCCC1 29716 [0,1,0,1,0,0|2,0,0]=4 533 B7R1.3 O=C1CCCCN1 16892 [0,1,0,1,0,0|1,0,0]=3 534 B7R1.3 O=C1CCCCO1 20208 [0,1,0,1,0,0|0,1,0]=3 535 B7R1.3 O=C1CCCNC1 24362 [0,1,0,1,0,0|1,0,0]=3 536 B7R1.3 O=C1CCCNC1 26624 [0,1,0,1,0,0|1,0,0]=3 537 B7R1.3 O=C1CCCOC1 15125 [0,1,0,1,0,0|0,1,0]=3 538 B7R1.3 O=C1CCCOC1 19912 [0,1,0,1,0,0|0,1,0]=3 539 B7R1.3 O=C1CCNCC1 6789 [0,1,0,1,0,0|1,0,0]=3 540 B7R1.3 O=C1CCNCC1 7756 [0,1,0,1,0,0|1,0,0]=3 541 B7R1.3 O=C1CCOCC1 9557 [0,1,0,1,0,0|1,0,0]=3 542 B7R1.3 O=C1CCSCC1 18603 [0,1,0,1,0,0|1,0,0]=3 543 B7R1.3 O=C1CNCCN1 23093 [0,1,0,1,0,0|1,0,0]=3 544 B7R1.3 O=C1CNCCN1 8557 [0,1,0,1,0,0|1,0,0]=3 545 B7R1.3 O=C1CNCCO1 27815 [0,1,0,1,0,0|0,1,0]=3 546 B7R1.3 O=C1COCCN1 25157 [0,1,0,1,0,0|1,0,0]=3 547 B7R1.3 O=C1COCCO1 14989 [0,1,0,1,0,0|0,1,0]=3 548 B7R1.3 O=C1NCCCN1 12422 [0,1,0,1,0,0|1,0,0]=3 549 B7R1.3 O=S1OCCCO1 21949 [0,1,0,1,0,0|1,1,0]=4 550 B7R1.4 BrC1=C(Br)CCC1 13714 [0,1,0,1,0,0|2,0,0]=4 551 B7R1.4 CC1CCNC1=O 18075 [0,1,0,1,0,0|1,0,0]=3 552 B7R1.4 CC1OCCC1=O 7120 [0,1,0,1,0,0|0,1,1]=4 553 B7R1.4 CN1CCCC1=O 17618 [0,1,0,1,0,0|1,0,0]=3 554 B7R1.4 NC1CCOC1=O 6982 [0,1,0,1,0,0|0,1,0]=3 555 B7R1.4 NC1CCSC1=O 26584 [0,1,0,1,0,0|0,0,0]=2 556 B7R1.4 NN1CCCC1=O 26204 [0,1,0,1,0,0|1,0,0]=3 557 B7R1.4 N[C@@H]1CCNC1=O 24096 [0,1,0,1,0,0|1,0,0]=3 558 B7R1.4 N[C@@H]1CCOC1=O 14743 [0,1,0,1,0,0|0,1,0]=3 559 B7R1.4 N[C@@H]1CONC1=O 5763 [0,1,0,1,0,0|2,0,0]=4 560 B7R1.4 N[C@H]1CCOC1=O 13830 [0,1,0,1,0,0|0,1,0]=3 561 B7R1.4 O=C1NCC[C@@H]1O 26213 [0,1,0,1,0,0|1,0,0]=3 562 B7R1.4 O=C1OCCC1Br 10714 [0,1,0,1,0,0|0,1,0]=3 563 B7R1.15 C[C@@H]1NC(=O)[C@@H]1O 24549 [0,1,0,1,0,0|1,0,0]=3 564 B7R1.22 COC(=O)C1CC1 11835 [0,1,0,1,0,0|1,0,0]=3 565 B7R1.22 COC(=O)C1CO1 35239 [0,1,0,1,0,0|2,0,0]=4 566 B7R1.22 COC(=O)[C@H]1CO1 36331 [0,1,0,1,0,0|2,0,0]=4 567 B7R1.22 O=C(CBr)C1CC1 21100 [0,1,0,1,0,0|1,0,0]=3 568 B7R1.20 O=C(O)CC1CC1 19703 [0,1,0,1,0,0|2,0,0]=4 569 B7R1.18 NC(=O)C1CNC1 29374 [0,1,0,1,0,0|2,0,0]=4 570 B7R1.18 NC(=O)C1CNC1 29375 [0,1,0,1,0,0|2,0,0]=4 571 B7R1.18 O=C(O)C1CCC1 14139 [0,1,0,1,0,0|2,0,0]=4 572 B7R1.18 O=C(O)C1CCN1 19101 [0,1,0,1,0,0|2,0,0]=4 573 B7R1.18 O=C(O)C1CCN1 24713 [0,1,0,1,0,0|2,0,0]=4 574 B7R1.18 O=C(O)C1CCO1 18479 [0,1,0,1,0,0|1,1,0]=4 575 B7R1.18 O=C(O)C1CNC1 10160 [0,1,0,1,0,0|2,0,0]=4 576 B7R1.18 O=C(O)C1CNC1 30447 [0,1,0,1,0,0|2,0,0]=4 577 B7R1.18 O=C(O)[C@@H]1CCN1 5731 [0,1,0,1,0,0|2,0,0]=4 578 B7R1.19 CC1(C(=O)O)CC1 16037 [0,1,0,1,0,0|2,0,0]=4 579 B7R1.19 NC1(C(=O)O)CC1 11063 [0,1,0,1,0,0|2,0,0]=4 580 B7R1.19 NC1(C(=O)O)CC1 13872 [0,1,0,1,0,0|2,0,0]=4 581 B7R1.19 NC1(C(=O)O)CC1 13873 [0,1,0,1,0,0|2,0,0]=4 582 B7R1.19 O=C(O)C1(O)CC1 12465 [0,1,0,1,0,0|2,0,0]=4 583 B7R1.14 O=S1(=O)CCCC1 35244 [0,1,0,1,0,0|2,0,0]=4 584 B7R1.14 O=S1(=O)CCCN1 23887 [0,1,0,1,0,0|2,0,0]=4 585 B7R1.14 O=S1(=O)CCCO1 25432 [0,1,0,1,0,0|1,1,0]=4