0 B5R0.1 CC#CC(=O)O 16226 [0,0,0,0,0,0|1,0,2]=3 1 B5R0.1 CC(=O)NCO 11062 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.1 CC(=O)\C=N\O 13359 [0,0,0,0,0,0|2,0,0]=2 3 B5R0.1 CC(=O)\C=N\O 31878 [0,0,0,0,0,0|2,0,0]=2 4 B5R0.1 CC(C)=CC=O 3075 [0,0,0,0,0,0|2,0,0]=2 5 B5R0.1 CC(C)=CCBr 35170 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.1 CCCC(=N)N 16315 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.1 CCCC(=O)Cl 13241 [0,0,0,0,0,0|1,0,2]=3 8 B5R0.1 CCCC(C)N 26317 [0,0,0,0,0,0|1,0,3]=4 9 B5R0.1 CCC[C@@H](C)O 6721 [0,0,0,0,0,0|0,0,4]=4 10 B5R0.1 CCC[C@H](C)O 6719 [0,0,0,0,0,0|0,0,4]=4 11 B5R0.1 CCNC(C)C 10283 [0,0,0,0,0,0|2,0,2]=4 12 B5R0.1 CCOC(=S)[S-] 36079 [0,0,0,0,0,0|2,1,1]=4 13 B5R0.1 CCOC(C)=N 2020 [0,0,0,0,0,0|2,0,1]=3 14 B5R0.1 CCSC(C)=S 12459 [0,0,0,0,0,0|1,1,1]=3 15 B5R0.1 CN(C)CC=O 26115 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.1 CNCC(=O)O 10995 [0,0,0,0,0,0|2,0,1]=3 17 B5R0.1 COCC(C)O 1904 [0,0,0,0,0,0|1,0,3]=4 18 B5R0.1 COC[C@@H](C)O 6714 [0,0,0,0,0,0|1,0,3]=4 19 B5R0.1 COC[C@H](C)O 6715 [0,0,0,0,0,0|1,0,3]=4 20 B5R0.1 C\C=C\B(O)O 6022 [0,0,0,0,0,0|2,0,1]=3 21 B5R0.1 N#CCC(=O)O 20139 [0,0,0,0,0,0|2,0,2]=4 22 B5R0.1 NCCC(=O)O 10996 [0,0,0,0,0,0|2,0,2]=4 23 B5R0.1 NCCC(N)=O 18936 [0,0,0,0,0,0|2,0,2]=4 24 B5R0.1 O=C(Cl)CCBr 31904 [0,0,0,0,0,0|2,0,2]=4 25 B5R0.1 O=C(Cl)CCCl 13691 [0,0,0,0,0,0|2,0,2]=4 26 B5R0.1 O=C(O)CCCl 13689 [0,0,0,0,0,0|2,0,2]=4 27 B5R0.1 O=C(O)CCO 12598 [0,0,0,0,0,0|2,0,2]=4 28 B5R0.1 O=C(O)CCS 36422 [0,0,0,0,0,0|2,0,2]=4 29 B5R0.1 O=C(O)\C=C\Cl 35750 [0,0,0,0,0,0|2,0,0]=2 30 B5R0.1 O=C(O)\C=C\I 11671 [0,0,0,0,0,0|2,0,0]=2 31 B4R0.1 C#CC(=O)O 23201 [1,0,0,0,0,0|1,0,2]=4 32 B4R0.1 C#CC(C)=O 2024 [1,0,0,0,0,0|0,0,2]=3 33 B4R0.1 C=C(C)CCl 20429 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.1 C=CC(=O)O 21090 [1,0,0,0,0,0|1,0,0]=2 35 B4R0.1 C=CC(N)=O 14147 [1,0,0,0,0,0|1,0,0]=2 36 B4R0.1 C=C[N+](=O)[O-] 14436 [1,0,0,0,0,0|2,0,0]=3 37 B4R0.1 CC(=O)CBr 24199 [1,0,0,0,0,0|1,0,1]=3 38 B4R0.1 CC(C)=CBr 29713 [1,0,0,0,0,0|2,0,0]=3 39 B4R0.1 CC=C(C)C 2026 [1,0,0,0,0,0|1,0,0]=2 40 B4R0.1 CCC(C)Br 3753 [1,0,0,0,0,0|1,0,2]=4 41 B4R0.1 CCC(C)I 3940 [1,0,0,0,0,0|1,0,2]=4 42 B4R0.1 CCC(C)O 6718 [1,0,0,0,0,0|0,0,3]=4 43 B4R0.1 CCC([NH-])=O 10938 [1,0,0,0,0,0|1,0,1]=3 44 B4R0.1 CCN(C)C 10322 [1,0,0,0,0,0|2,0,1]=4 45 B4R0.1 CCS(=O)[O-] 24643 [1,0,0,0,0,0|2,0,1]=4 46 B4R0.1 CC[C@@H](C)N 6741 [1,0,0,0,0,0|1,0,2]=4 47 B4R0.1 CC[C@@H](C)O 6717 [1,0,0,0,0,0|0,0,3]=4 48 B4R0.1 CC[C@H](C)N 6743 [1,0,0,0,0,0|1,0,2]=4 49 B4R0.1 CN(C)C=O 23341 [1,0,0,0,0,0|3,0,0]=4 50 B4R0.1 CNC(C)C 10279 [1,0,0,0,0,0|2,0,1]=4 51 B4R0.1 CNC(N)=S 35584 [1,0,0,0,0,0|2,1,0]=4 52 B4R0.1 COC(C)=N 2122 [1,0,0,0,0,0|2,0,0]=3 53 B4R0.1 CSC(=N)N 20041 [1,0,0,0,0,0|3,0,0]=4 54 B4R0.1 C\C(N)=N\O 31948 [1,0,0,0,0,0|3,0,0]=4 55 B4R0.1 C\C=C(/C)Br 29073 [1,0,0,0,0,0|1,0,0]=2 56 B4R0.1 NC(=O)CBr 31995 [1,0,0,0,0,0|2,0,1]=4 57 B4R0.1 NC(=O)CI 12542 [1,0,0,0,0,0|2,0,1]=4 58 B4R0.1 NCC(=O)O 18924 [1,0,0,0,0,0|2,0,1]=4 59 B4R0.1 NCC(=O)[O-] 26210 [1,0,0,0,0,0|2,0,1]=4 60 B4R0.1 NCC(=O)[O-] 9921 [1,0,0,0,0,0|2,0,1]=4 61 B4R0.1 NCC(N)=O 13019 [1,0,0,0,0,0|2,0,1]=4 62 B4R0.1 NNC(N)=O 15701 [1,0,0,0,0,0|3,0,0]=4 63 B4R0.1 O=C(Cl)CBr 24880 [1,0,0,0,0,0|2,0,1]=4 64 B4R0.1 O=C(O)CBr 13144 [1,0,0,0,0,0|2,0,1]=4 65 B4R0.1 O=CC(=O)O 19965 [1,0,0,0,0,0|2,0,0]=3 66 B4R0.2 C=COCC 18645 [1,0,0,0,0,0|1,0,2]=4 67 B4R0.2 CCN=C=O 18636 [1,0,0,0,0,0|1,0,2]=4 68 B4R0.2 CCNCC 14036 [1,0,0,0,0,0|1,0,2]=4 69 B4R0.2 CCNCC 17237 [1,0,0,0,0,0|1,0,2]=4 70 B4R0.2 CC[B+]CC 26091 [1,0,0,0,0,0|1,0,2]=4 71 B4R0.2 C\C=C\CC 19602 [1,0,0,0,0,0|0,0,1]=2 72 B4R0.2 C\C=C\CO 21075 [1,0,0,0,0,0|0,0,2]=3 73 B4R0.2 N#CCC=O 18435 [1,0,0,0,0,0|1,0,2]=4 74 B6R0.1 C#CC(=O)OCC 4070 [0,1,0,0,0,0|1,0,2]=4 75 B6R0.1 C=CC(=O)OCC 24719 [0,1,0,0,0,0|1,0,2]=4 76 B6R0.1 CC#CC(=O)OC 12783 [0,1,0,0,0,0|0,0,2]=3 77 B6R0.1 CCOC(=N)CCl 44863 [0,1,0,0,0,0|2,0,1]=4 78 B6R0.1 CCOC(=O)C#N 26282 [0,1,0,0,0,0|1,0,2]=4 79 B6R0.1 CCOC(=O)C=O 27307 [0,1,0,0,0,0|1,0,2]=4 80 B6R0.1 CCOC(=O)CF 23757 [0,1,0,0,0,0|1,0,1]=3 81 B6R0.1 CCOC(=O)CN 10926 [0,1,0,0,0,0|1,0,1]=3 82 B6R0.1 CCOC(=O)NO 12451 [0,1,0,0,0,0|2,0,1]=4 83 B6R0.1 CC\C=C(/C)C=O 36081 [0,1,0,0,0,0|0,0,1]=2 84 B6R0.1 CNCC(=O)OC 10901 [0,1,0,0,0,0|1,0,1]=3 85 B6R0.1 COC(=O)CCBr 19970 [0,1,0,0,0,0|1,0,2]=4 86 B6R0.1 COC(=O)CCN 10900 [0,1,0,0,0,0|1,0,2]=4 87 B6R0.1 COC(=O)NC=O 23790 [0,1,0,0,0,0|2,0,0]=3 88 B6R0.1 COC(=O)\C=C\F 12658 [0,1,0,0,0,0|1,0,0]=2 89 B6R0.1 COC(=O)\C=C\I 11669 [0,1,0,0,0,0|1,0,0]=2 90 B6R0.1 O=C(CBr)CCBr 35308 [0,1,0,0,0,0|1,0,2]=4 91 B6R0.1 [C-]#[N+]CC(=O)OC 36045 [0,1,0,0,0,0|1,0,2]=4 92 B6R0.2 CC(=O)NC(=N)N 3986 [0,1,0,0,0,0|2,0,0]=3 93 B6R0.2 CC(=O)\C=C(/C)N 12810 [0,1,0,0,0,0|0,0,0]=1 94 B6R0.2 CC(C)=CC(=O)Cl 35639 [0,1,0,0,0,0|1,0,0]=2 95 B6R0.2 CC(C)=CC(=O)O 21295 [0,1,0,0,0,0|1,0,0]=2 96 B6R0.2 CC(Cl)OC(=O)Cl 17418 [0,1,0,0,0,0|2,0,1]=4 97 B6R0.2 CC(O)CC(=O)O 13860 [0,1,0,0,0,0|1,0,2]=4 98 B6R0.2 CN(C)CC(=O)O 21520 [0,1,0,0,0,0|2,0,1]=4 99 B6R0.2 C[C@@H](N)CC(=O)O 30087 [0,1,0,0,0,0|1,0,2]=4 100 B6R0.2 C[C@H](N)CC(=O)O 13856 [0,1,0,0,0,0|1,0,2]=4 101 B6R0.2 O=C(O)CC(=O)O 35063 [0,1,0,0,0,0|2,0,1]=4 102 B6R0.3 C=CC(N)C(=O)O 21785 [0,1,0,0,0,0|1,0,2]=4 103 B6R0.3 C=C[C@@H](N)C(=O)O 21787 [0,1,0,0,0,0|1,0,2]=4 104 B6R0.3 C=C[C@H](N)C(=O)O 21786 [0,1,0,0,0,0|1,0,2]=4 105 B6R0.3 C=C[C@H](N)C(=O)O 29432 [0,1,0,0,0,0|1,0,2]=4 106 B6R0.3 CCC(=O)C(=O)O 24837 [0,1,0,0,0,0|1,0,1]=3 107 B6R0.3 CCC(=O)C(=O)[O-] 17406 [0,1,0,0,0,0|1,0,1]=3 108 B6R0.3 CCC(Br)C(=O)O 14564 [0,1,0,0,0,0|1,0,2]=4 109 B6R0.3 CCC(N)C(=O)O 27168 [0,1,0,0,0,0|1,0,2]=4 110 B6R0.3 CCN(C)C(=O)Cl 16066 [0,1,0,0,0,0|2,0,1]=4 111 B6R0.3 CC[C@@H](Br)C(=O)O 36160 [0,1,0,0,0,0|1,0,2]=4 112 B6R0.3 CC[C@@H](C)C(=O)O 32186 [0,1,0,0,0,0|1,0,2]=4 113 B6R0.3 CC[C@@H](N)C(=O)O 13431 [0,1,0,0,0,0|1,0,2]=4 114 B6R0.3 CC[C@@H](N)C(=O)O 15607 [0,1,0,0,0,0|1,0,2]=4 115 B6R0.3 CC[C@H](Br)C(=O)O 8279 [0,1,0,0,0,0|1,0,2]=4 116 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,1,0,0,0,0|1,0,2]=4 117 B6R0.3 CC[C@H](C)C(=O)O 36048 [0,1,0,0,0,0|1,0,2]=4 118 B6R0.3 CC[C@H](N)C(=O)O 16473 [0,1,0,0,0,0|1,0,2]=4 119 B6R0.3 CC[C@H](N)C(=O)O 16477 [0,1,0,0,0,0|1,0,2]=4 120 B6R0.3 CC[C@H](N)C(N)=O 28166 [0,1,0,0,0,0|1,0,2]=4 121 B6R0.3 CC[C@H](N)C(N)=O 5725 [0,1,0,0,0,0|1,0,2]=4 122 B6R0.3 CC[C@H](O)C(=O)O 8265 [0,1,0,0,0,0|1,0,2]=4 123 B6R0.3 CN[C@@H](C)C(=O)O 24906 [0,1,0,0,0,0|2,0,1]=4 124 B6R0.3 COC(=O)C(C)=O 35415 [0,1,0,0,0,0|1,0,0]=2 125 B6R0.3 COC(=O)C(C)N 10905 [0,1,0,0,0,0|2,0,1]=4 126 B6R0.3 COC(=O)[C@@H](C)N 10885 [0,1,0,0,0,0|2,0,1]=4 127 B6R0.3 COC(=O)[C@@H](C)O 6056 [0,1,0,0,0,0|1,0,2]=4 128 B6R0.3 COC(=O)[C@H](C)Cl 6064 [0,1,0,0,0,0|2,0,1]=4 129 B6R0.3 COC(=O)[C@H](C)N 10884 [0,1,0,0,0,0|2,0,1]=4 130 B6R0.3 COC(=O)[C@H](C)O 12893 [0,1,0,0,0,0|1,0,2]=4 131 B6R0.3 CON(C)C(C)=O 12775 [0,1,0,0,0,0|2,0,0]=3 132 B6R0.3 C\C=C(/C)B(O)O 34641 [0,1,0,0,0,0|2,0,1]=4 133 B6R0.3 C\C=C(/C)C(=O)O 30426 [0,1,0,0,0,0|1,0,0]=2 134 B6R0.4 C=C(C)CNCC 10272 [0,1,0,0,0,0|1,0,2]=4 135 B6R0.4 C=CCCC(=O)O 20009 [0,1,0,0,0,0|1,0,2]=4 136 B6R0.4 C=CCOC(=O)Cl 20427 [0,1,0,0,0,0|1,0,2]=4 137 B6R0.4 CC(=O)CCCCl 17207 [0,1,0,0,0,0|0,0,2]=3 138 B6R0.4 CC(=O)NCCN 19141 [0,1,0,0,0,0|1,0,1]=3 139 B6R0.4 CC(=O)OCCBr 19081 [0,1,0,0,0,0|1,0,1]=3 140 B6R0.4 CCCCC(=O)Cl 21358 [0,1,0,0,0,0|1,0,2]=4 141 B6R0.4 CCCCC(=O)[O-] 27064 [0,1,0,0,0,0|1,0,2]=4 142 B6R0.4 CCNCC(=O)O 23122 [0,1,0,0,0,0|1,0,2]=4 143 B6R0.4 CC\C=C\C(C)=O 32068 [0,1,0,0,0,0|0,0,0]=1 144 B6R0.4 CN(C)\C=C\C#N 30450 [0,1,0,0,0,0|2,0,1]=4 145 B6R0.4 CO\C=C\C(C)=O 28206 [0,1,0,0,0,0|0,0,0]=1 146 B6R0.4 O=C(Cl)CCCCl 32347 [0,1,0,0,0,0|1,0,2]=4 147 B6R0.4 O=C(O)CCCBr 3754 [0,1,0,0,0,0|1,0,2]=4 148 B6R0.4 O=C(O)CCCS 36247 [0,1,0,0,0,0|1,0,2]=4 149 B6R0.5 C\C=C\P(=O)(O)O 36014 [0,1,0,0,0,0|2,0,0]=3 150 B6R0.5 C\C=C\P(=O)(O)O 36015 [0,1,0,0,0,0|2,0,0]=3 151 B6R0.5 C\C=C\[B-](F)(F)F 28991 [0,1,0,0,0,0|3,0,0]=4 152 B6R1.2 BrC1=CC=CO1 6929 [0,0,0,1,0,0|1,0,2]=4 153 B6R1.2 BrC1=CC=CS1 5313 [0,0,0,1,0,0|1,1,1]=4 154 B6R1.2 BrC1=CC=NO1 14443 [0,0,0,1,0,0|2,0,1]=4 155 B6R1.2 BrC1=CC=NS1 12056 [0,0,0,1,0,0|2,1,0]=4 156 B6R1.2 BrC1=CCCC1 29715 [0,0,0,1,0,0|1,0,1]=3 157 B6R1.2 BrC1=COC=C1 8830 [0,0,0,1,0,0|2,0,1]=4 158 B6R1.2 BrC1=CSC=C1 5306 [0,0,0,1,0,0|2,0,1]=4 159 B6R1.2 BrC1=NNC=C1 22992 [0,0,0,1,0,0|3,0,0]=4 160 B6R1.2 BrC1=NSC=C1 12058 [0,0,0,1,0,0|3,0,0]=4 161 B6R1.2 CC1=CC=CO1 11230 [0,0,0,1,0,0|0,0,2]=3 162 B6R1.2 CC1=CC=CS1 5204 [0,0,0,1,0,0|0,1,1]=3 163 B6R1.2 CC1=CC=NN1 10442 [0,0,0,1,0,0|2,0,0]=3 164 B6R1.2 CC1=CC=NO1 8634 [0,0,0,1,0,0|1,0,1]=3 165 B6R1.2 CC1=CC=NS1 45145 [0,0,0,1,0,0|1,1,0]=3 166 B6R1.2 CC1=CNC=C1 13921 [0,0,0,1,0,0|2,0,0]=3 167 B6R1.2 CC1=CNC=N1 7153 [0,0,0,1,0,0|2,0,1]=4 168 B6R1.2 CC1=CNN=C1 13055 [0,0,0,1,0,0|3,0,0]=4 169 B6R1.2 CC1=COC=C1 19993 [0,0,0,1,0,0|2,0,0]=3 170 B6R1.2 CC1=COC=N1 23604 [0,0,0,1,0,0|2,0,1]=4 171 B6R1.2 CC1=CON=C1 24245 [0,0,0,1,0,0|3,0,0]=4 172 B6R1.2 CC1=CSC=C1 5565 [0,0,0,1,0,0|2,0,0]=3 173 B6R1.2 CC1=CSC=N1 23683 [0,0,0,1,0,0|2,0,1]=4 174 B6R1.2 CC1=NC=CN1 8049 [0,0,0,1,0,0|2,0,1]=4 175 B6R1.2 CC1=NC=CS1 15749 [0,0,0,1,0,0|1,1,1]=4 176 B6R1.2 CC1=NCCC1 9412 [0,0,0,1,0,0|1,0,2]=4 177 B6R1.2 CC1=NCCN1 10179 [0,0,0,1,0,0|2,0,1]=4 178 B6R1.2 CC1=NNC=C1 13253 [0,0,0,1,0,0|2,0,0]=3 179 B6R1.2 CC1=NNC=N1 23317 [0,0,0,1,0,0|3,0,0]=4 180 B6R1.2 CN1C=CC=C1 10822 [0,0,0,1,0,0|2,0,1]=4 181 B6R1.2 CN1C=CC=N1 20862 [0,0,0,1,0,0|2,0,1]=4 182 B6R1.2 CN1C=CN=C1 15971 [0,0,0,1,0,0|3,0,0]=4 183 B6R1.2 CN1C=CN=N1 23531 [0,0,0,1,0,0|3,0,0]=4 184 B6R1.2 ClC1=CC=CS1 7376 [0,0,0,1,0,0|1,1,1]=4 185 B6R1.2 ClC1=CSC=C1 5477 [0,0,0,1,0,0|2,0,1]=4 186 B6R1.2 ClC1=NNC=C1 23622 [0,0,0,1,0,0|3,0,0]=4 187 B6R1.2 IC1=CC=CS1 5547 [0,0,0,1,0,0|1,1,1]=4 188 B6R1.2 IC1=CSC=C1 16213 [0,0,0,1,0,0|2,0,1]=4 189 B6R1.2 NC1=CC=CN1 13838 [0,0,0,1,0,0|2,0,1]=4 190 B6R1.2 NC1=CC=NO1 24641 [0,0,0,1,0,0|2,0,1]=4 191 B6R1.2 NC1=CC=NS1 24255 [0,0,0,1,0,0|2,1,0]=4 192 B6R1.2 NC1=CSC=C1 14847 [0,0,0,1,0,0|2,0,1]=4 193 B6R1.2 NC1=CSC=C1 25687 [0,0,0,1,0,0|2,0,1]=4 194 B6R1.2 NC1=NCCC1 32058 [0,0,0,1,0,0|2,0,1]=4 195 B6R1.2 NC1=NNC=C1 11252 [0,0,0,1,0,0|3,0,0]=4 196 B6R1.2 NC1=NNC=C1 17834 [0,0,0,1,0,0|3,0,0]=4 197 B6R1.2 NC1=NOC=C1 8627 [0,0,0,1,0,0|3,0,0]=4 198 B6R1.2 O=C1C=CCC1 9803 [0,0,0,1,0,0|0,0,0]=1 199 B6R1.2 O=C1C=CCN1 23871 [0,0,0,1,0,0|1,0,0]=2 200 B6R1.2 O=C1C=CNN1 23624 [0,0,0,1,0,0|2,0,0]=3 201 B6R1.2 O=C1C=CON1 27643 [0,0,0,1,0,0|2,0,0]=3 202 B6R1.2 O=C1C=CSN1 20292 [0,0,0,1,0,0|2,0,0]=3 203 B6R1.2 O=C1CC=CC1 12654 [0,0,0,1,0,0|0,0,2]=3 204 B6R1.2 O=C1CC=NN1 23623 [0,0,0,1,0,0|2,0,1]=4 205 B6R1.2 O=C1CCCC1 30304 [0,0,0,1,0,0|0,0,2]=3 206 B6R1.2 O=C1CCCN1 19110 [0,0,0,1,0,0|1,0,1]=3 207 B6R1.2 O=C1CCNC1 21931 [0,0,0,1,0,0|1,0,1]=3 208 B6R1.2 O=C1CCOC1 15127 [0,0,0,1,0,0|1,0,1]=3 209 B6R1.2 O=C1CCSC1 5575 [0,0,0,1,0,0|1,0,1]=3 210 B6R1.2 O=C1CNCN1 23395 [0,0,0,1,0,0|2,0,1]=4 211 B6R1.2 O=C1NC=CN1 18114 [0,0,0,1,0,0|2,0,1]=4 212 B6R1.2 O=C1NCCO1 8624 [0,0,0,1,0,0|2,0,1]=4 213 B6R1.2 O=C1NCCS1 14582 [0,0,0,1,0,0|2,0,1]=4 214 B6R1.2 O=S1CCCC1 12544 [0,0,0,1,0,0|1,0,2]=4 215 B6R1.2 OC1=CC=NN1 23482 [0,0,0,1,0,0|2,0,1]=4 216 B6R1.2 OC1=NNCC1 44776 [0,0,0,1,0,0|2,0,1]=4 217 B6R1.2 S=C1CCCN1 20272 [0,0,0,1,0,0|1,1,1]=4 218 B6R1.2 SC1=CC=CS1 7755 [0,0,0,1,0,0|1,1,1]=4 219 B6R1.5 NC1CC(=O)C1 16442 [0,0,0,1,0,0|1,0,2]=4 220 B6R1.11 CC(=O)C1CC1 16205 [0,0,0,1,0,0|0,0,2]=3 221 B6R1.11 NC(=O)C1CC1 21401 [0,0,0,1,0,0|1,0,2]=4 222 B6R1.11 O=C(Cl)C1CC1 10555 [0,0,0,1,0,0|1,0,2]=4 223 B6R1.11 O=C(O)C1CC1 10557 [0,0,0,1,0,0|1,0,2]=4 224 B6R1.11 O=C([O-])C1CO1 26336 [0,0,0,1,0,0|2,0,1]=4 225 B3R0.1 C=CC=O 23303 [2,0,0,0,0,0|0,0,0]=2 226 B3R0.1 C=CCCl 35025 [2,0,0,0,0,0|1,0,1]=4 227 B3R0.1 C=CCI 12655 [2,0,0,0,0,0|1,0,1]=4 228 B3R0.1 C=CCN 19133 [2,0,0,0,0,0|1,0,1]=4 229 B3R0.1 CCNC 10275 [2,0,0,0,0,0|1,0,1]=4 230 B3R0.1 CNC=O 35283 [2,0,0,0,0,0|1,0,0]=3 231 B3R0.1 CNOC 25934 [2,0,0,0,0,0|2,0,0]=4 232 B3R0.1 CSSC 9665 [2,0,0,0,0,0|2,0,0]=4 233 B3R0.1 NNC=O 32333 [2,0,0,0,0,0|2,0,0]=4 234 B3R0.2 C=C(C)Br 27228 [2,0,0,0,0,0|1,0,0]=3 235 B3R0.2 CC(=O)Cl 17265 [2,0,0,0,0,0|1,0,0]=3 236 B3R0.2 CC(=O)O 22173 [2,0,0,0,0,0|1,0,0]=3 237 B3R0.2 CC(=O)[O-] 10966 [2,0,0,0,0,0|1,0,0]=3 238 B3R0.2 CC(=O)[O-] 18178 [2,0,0,0,0,0|1,0,0]=3 239 B3R0.2 CC(=O)[O-] 26340 [2,0,0,0,0,0|1,0,0]=3 240 B3R0.2 CC(=O)[O-] 3997 [2,0,0,0,0,0|1,0,0]=3 241 B3R0.2 CC(C)Br 18655 [2,0,0,0,0,0|1,0,1]=4 242 B3R0.2 CC(C)I 21400 [2,0,0,0,0,0|1,0,1]=4 243 B3R0.2 CC(O)=S 28961 [2,0,0,0,0,0|1,0,1]=4 244 B3R0.2 CC([O-])=S 25455 [2,0,0,0,0,0|1,0,1]=4 245 B3R0.2 CN(C)C 18299 [2,0,0,0,0,0|2,0,0]=4 246 B3R0.2 CP(C)C 20413 [2,0,0,0,0,0|2,0,0]=4 247 B3R0.2 CS(=O)[O-] 28957 [2,0,0,0,0,0|2,0,0]=4 248 B3R0.2 CS(C)=O 44865 [2,0,0,0,0,0|1,0,0]=3 249 B3R0.2 C[PH](C)=O 29395 [2,0,0,0,0,0|1,0,0]=3 250 B3R0.2 C[S+](C)C 44700 [2,0,0,0,0,0|2,0,0]=4 251 B3R0.2 O=C([O-])O 23592 [2,0,0,0,0,0|2,0,0]=4 252 B3R0.2 O=C([O-])[O-] 19981 [2,0,0,0,0,0|2,0,0]=4 253 B3R0.2 O=C([O-])[O-] 26167 [2,0,0,0,0,0|2,0,0]=4 254 B5R0.3 C#CC(=O)OC 13736 [1,1,0,0,0,0|0,0,2]=4 255 B5R0.3 C=CC(=O)CBr 13741 [1,1,0,0,0,0|0,0,0]=2 256 B5R0.3 C=CC(=O)CO 32353 [1,1,0,0,0,0|0,0,0]=2 257 B5R0.3 C=C[C@H](O)CO 19971 [1,1,0,0,0,0|0,0,2]=4 258 B5R0.3 COC(=O)CN 10899 [1,1,0,0,0,0|1,0,0]=3 259 B5R0.3 COC(=O)CS 10788 [1,1,0,0,0,0|1,0,0]=3 260 B5R0.3 COC(=O)NN 17404 [1,1,0,0,0,0|2,0,0]=4 261 B5R0.3 O=C(CO)CO 4053 [1,1,0,0,0,0|1,0,1]=4 262 B5R0.4 C=CC(C)(C)O 36012 [1,1,0,0,0,0|0,0,2]=4 263 B5R0.4 C=C[N+](C)(C)C 13126 [1,1,0,0,0,0|2,0,0]=4 264 B5R0.4 C=C[Si](C)(C)C 17258 [1,1,0,0,0,0|1,1,0]=4 265 B5R0.4 CNS(C)(=O)=O 23217 [1,1,0,0,0,0|2,0,0]=4 266 B5R0.4 CSS(C)(=O)=O 14140 [1,1,0,0,0,0|2,0,0]=4 267 B5R0.5 C=C(C)C(=C)C 36156 [1,1,0,0,0,0|1,0,0]=3 268 B5R0.5 C=C(C)C(=O)Cl 45061 [1,1,0,0,0,0|1,0,0]=3 269 B5R0.5 C=C(C)C(=O)[O-] 13118 [1,1,0,0,0,0|1,0,0]=3 270 B5R0.5 C=C(C)C(=O)[O-] 13119 [1,1,0,0,0,0|1,0,0]=3 271 B5R0.5 C=C(C)C(=O)[O-] 21062 [1,1,0,0,0,0|1,0,0]=3 272 B5R0.5 C=C(C)C(=O)[O-] 21065 [1,1,0,0,0,0|1,0,0]=3 273 B5R0.5 CC(=O)C(=O)O 18177 [1,1,0,0,0,0|1,0,0]=3 274 B5R0.5 CC(=O)C(C)Br 12679 [1,1,0,0,0,0|0,0,1]=3 275 B5R0.5 CC(Br)C(=O)Cl 35707 [1,1,0,0,0,0|1,0,1]=4 276 B5R0.5 CC(C)C(=O)Cl 18648 [1,1,0,0,0,0|1,0,1]=4 277 B5R0.5 CC(C)C(N)=O 21345 [1,1,0,0,0,0|1,0,1]=4 278 B5R0.5 CC(Cl)C(=O)O 5746 [1,1,0,0,0,0|1,0,1]=4 279 B5R0.5 CC(F)C(=O)O 13698 [1,1,0,0,0,0|1,0,1]=4 280 B5R0.5 CC(N)C(=O)O 11009 [1,1,0,0,0,0|1,0,1]=4 281 B5R0.5 CC(O)C(=O)O 30331 [1,1,0,0,0,0|1,0,1]=4 282 B5R0.5 CC(O)C(=O)[O-] 20459 [1,1,0,0,0,0|1,0,1]=4 283 B5R0.5 CN(C)C(=O)Cl 29326 [1,1,0,0,0,0|2,0,0]=4 284 B5R0.5 C[C@@H](Br)C(=O)O 26125 [1,1,0,0,0,0|1,0,1]=4 285 B5R0.5 C[C@@H](Cl)C(=O)O 5747 [1,1,0,0,0,0|1,0,1]=4 286 B5R0.5 C[C@@H](N)C(=O)O 11002 [1,1,0,0,0,0|1,0,1]=4 287 B5R0.5 C[C@@H](N)C(N)=O 12667 [1,1,0,0,0,0|1,0,1]=4 288 B5R0.5 C[C@@H](O)C(=O)O 16738 [1,1,0,0,0,0|1,0,1]=4 289 B5R0.5 C[C@H](Br)C(=O)O 8278 [1,1,0,0,0,0|1,0,1]=4 290 B5R0.5 C[C@H](N)C(=O)O 12862 [1,1,0,0,0,0|1,0,1]=4 291 B5R0.5 C[C@H](N)C(N)=O 5715 [1,1,0,0,0,0|1,0,1]=4 292 B5R0.5 C[C@H](O)C(=O)O 26021 [1,1,0,0,0,0|1,0,1]=4 293 B5R0.5 NC(=O)C(N)=O 17273 [1,1,0,0,0,0|2,0,0]=4 294 B5R0.5 O=C(O)C(=O)O 17416 [1,1,0,0,0,0|2,0,0]=4 295 B5R0.5 O=C(O)C(=O)O 22393 [1,1,0,0,0,0|2,0,0]=4 296 B5R0.5 [*]C(=O)[C@H](C)N 24898 [1,1,0,0,0,0|1,0,1]=4 297 B5R0.2 BrC\C=C\CBr 9987 [1,1,0,0,0,0|1,0,1]=4 298 B5R0.2 COCCC=O 24309 [1,1,0,0,0,0|0,0,2]=4 299 B5R0.2 CO\C=C\C#N 24705 [1,1,0,0,0,0|1,0,1]=4 300 B5R0.2 ClC\C=C\CCl 18743 [1,1,0,0,0,0|1,0,1]=4 301 B5R0.2 ClC\C=C\CCl 29077 [1,1,0,0,0,0|1,0,1]=4 302 B5R0.2 NC\C=C\CCl 25442 [1,1,0,0,0,0|1,0,1]=4 303 B5R0.2 OC\C=C\CCl 29079 [1,1,0,0,0,0|0,0,2]=4 304 B5R0.2 OC\C=C\CO 13982 [1,1,0,0,0,0|0,0,2]=4 305 B5R0.2 O\C=C\CCO 35113 [1,1,0,0,0,0|0,0,2]=4 306 B7R0.2 CC(C)NC(=O)CBr 17628 [0,2,0,0,0,0|1,0,1]=4 307 B7R0.2 CCC(=O)CC(C)=O 24813 [0,2,0,0,0,0|0,0,1]=3 308 B7R0.2 CC\C(C)=C\C(=O)O 13986 [0,2,0,0,0,0|1,0,0]=3 309 B7R0.2 CN\C(C)=C\C(C)=O 12814 [0,2,0,0,0,0|0,0,0]=2 310 B7R0.2 COC(=O)C=C(C)C 35911 [0,2,0,0,0,0|0,0,0]=2 311 B7R0.2 COC(=O)CC(C)=O 24182 [0,2,0,0,0,0|0,0,1]=3 312 B7R0.2 COC(=O)CC(N)=S 16742 [0,2,0,0,0,0|1,0,1]=4 313 B7R0.2 COC(=O)C[C@@H](C)O 13967 [0,2,0,0,0,0|0,0,2]=4 314 B7R0.2 COC(=O)C[C@H](C)O 13965 [0,2,0,0,0,0|0,0,2]=4 315 B7R0.2 COC(=O)NC(N)=O 12458 [0,2,0,0,0,0|2,0,0]=4 316 B7R0.2 COC(=O)\C=C(/C)N 15699 [0,2,0,0,0,0|0,0,0]=2 317 B7R0.3 C=CCOC(=O)OC 26330 [0,2,0,0,0,0|0,0,2]=4 318 B7R0.3 COC(=O)CCC=O 29717 [0,2,0,0,0,0|1,0,1]=4 319 B7R0.3 COC(=O)\C=C\CBr 26000 [0,2,0,0,0,0|0,0,0]=2 320 B7R0.3 COC(=O)\C=C\CBr 26406 [0,2,0,0,0,0|0,0,0]=2 321 B7R0.3 CO\C=C\C(=O)OC 26434 [0,2,0,0,0,0|0,0,0]=2 322 B7R0.5 CCOC(=O)C(C)F 13697 [0,2,0,0,0,0|1,0,1]=4 323 B7R0.5 CCOC(=O)C(C)N 10928 [0,2,0,0,0,0|1,0,1]=4 324 B7R0.5 CCOC(=O)C(F)F 29087 [0,2,0,0,0,0|1,0,1]=4 325 B7R0.5 CCOC(=O)[C@@H](C)O 15558 [0,2,0,0,0,0|1,0,1]=4 326 B7R0.5 CCOC(=O)[C@H](C)N 12964 [0,2,0,0,0,0|1,0,1]=4 327 B7R0.5 CCOC(=O)[C@H](C)O 26157 [0,2,0,0,0,0|1,0,1]=4 328 B7R0.5 CCOC(=S)C(N)=O 24587 [0,2,0,0,0,0|1,0,1]=4 329 B7R0.7 CC#CC(=O)OCC 45161 [0,2,0,0,0,0|0,0,2]=4 330 B7R0.7 CCOC(=O)C=[N+]=[N-] 23911 [0,2,0,0,0,0|2,0,0]=4 331 B7R0.7 CCOC(=O)CCBr 25427 [0,2,0,0,0,0|1,0,1]=4 332 B7R0.7 CCOC(=O)CCN 10927 [0,2,0,0,0,0|1,0,1]=4 333 B7R0.7 CCOC(=O)CNC 10917 [0,2,0,0,0,0|1,0,1]=4 334 B7R0.7 CCOC(=O)CNN 2459 [0,2,0,0,0,0|1,0,1]=4 335 B7R0.7 CCOC(=O)\C=C\I 11670 [0,2,0,0,0,0|1,0,0]=3 336 B7R0.7 O=CCC(=O)CC=O 24228 [0,2,0,0,0,0|1,0,1]=4 337 B7R0.7 [C-]#[N+]CC(=O)OCC 2345 [0,2,0,0,0,0|1,0,1]=4 338 B7R0.10 C=C(CBr)C(=O)OC 17371 [0,2,0,0,0,0|1,0,1]=4 339 B7R0.10 C=C(CCl)C(=O)OC 17372 [0,2,0,0,0,0|1,0,1]=4 340 B7R0.10 C=C(CO)C(=O)OC 17373 [0,2,0,0,0,0|1,0,1]=4 341 B7R0.10 CCC(Br)C(=O)OC 20191 [0,2,0,0,0,0|0,0,2]=4 342 B7R0.10 CC[C@@H](N)C(=O)OC 31750 [0,2,0,0,0,0|0,0,2]=4 343 B7R0.10 COC(=O)C(O)OC 17980 [0,2,0,0,0,0|1,0,1]=4 344 B7R0.10 CON(C)C(=O)CCl 18657 [0,2,0,0,0,0|2,0,0]=4 345 B7R0.9 CC(=O)CC(C)(C)N 19406 [0,2,0,0,0,0|0,0,2]=4 346 B7R0.16 CC(=O)C(=O)C(C)Br 32080 [0,2,0,0,0,0|0,0,1]=3 347 B7R0.16 CN(C)C(=O)C(=O)O 12917 [0,2,0,0,0,0|2,0,0]=4 348 B7R0.15 COC(OC)C(C)=O 9977 [0,2,0,0,0,0|1,0,1]=4 349 B7R0.4 CC(=O)CCCCCl 29051 [0,2,0,0,0,0|0,0,2]=4 350 B7R0.4 CC(=O)O\C=C\CBr 28187 [0,2,0,0,0,0|0,0,0]=2 351 B7R0.4 CCC\C=C\C(C)=O 18920 [0,2,0,0,0,0|0,0,0]=2 352 B7R0.4 CCO\C=C\C(=O)O 20958 [0,2,0,0,0,0|1,0,0]=3 353 B7R0.4 C\C=C\C=C\C(=O)[O-] 26113 [0,2,0,0,0,0|1,0,0]=3 354 B7R0.6 C=C(C)CCC(C)=O 25282 [0,2,0,0,0,0|0,0,1]=3 355 B7R0.6 CC(=O)CCC(=O)O 11206 [0,2,0,0,0,0|1,0,1]=4 356 B7R0.6 CC(=O)CNC(C)=O 16497 [0,2,0,0,0,0|0,0,1]=3 357 B7R0.6 CC(=O)NCC(=O)O 8849 [0,2,0,0,0,0|1,0,1]=4 358 B7R0.6 CC(=O)NNC(C)=O 23969 [0,2,0,0,0,0|1,0,0]=3 359 B7R0.6 CC(=O)OCC(=O)Cl 20920 [0,2,0,0,0,0|1,0,1]=4 360 B7R0.6 CN(C)\C=C\[N+](=O)[O-] 14517 [0,2,0,0,0,0|2,0,0]=4 361 B7R0.6 O=C(Cl)\C=C\C(=O)Cl 1930 [0,2,0,0,0,0|1,0,1]=4 362 B7R0.6 O=C(O)\C=C\C(=O)O 21784 [0,2,0,0,0,0|1,0,1]=4 363 B5R1.2 O=C1CCC1 9021 [1,0,0,1,0,0|0,0,1]=3 364 B5R1.2 O=C1CCO1 2546 [1,0,0,1,0,0|1,0,0]=3 365 B5R1.2 O=C1COC1 15880 [1,0,0,1,0,0|1,0,1]=4 366 B5R1.2 O=C1CSC1 25389 [1,0,0,1,0,0|1,0,1]=4 367 B5R1.3 C=CC1CO1 23575 [1,0,0,1,0,0|0,0,2]=4 368 B5R1.1 C1=CCNC1 18771 [1,0,0,1,0,0|1,0,1]=4 369 B5R1.1 C1=CCNC1 29078 [1,0,0,1,0,0|1,0,1]=4 370 B5R1.1 C1=CCOC1 3987 [1,0,0,1,0,0|0,0,2]=4 371 B5R1.1 C1=CNC=C1 16729 [1,0,0,1,0,0|1,0,1]=4 372 B5R1.1 C1=CNN=C1 21409 [1,0,0,1,0,0|2,0,0]=4 373 B5R1.1 C1=COCC1 12854 [1,0,0,1,0,0|1,0,0]=3 374 B5R1.1 C1=CON=C1 8623 [1,0,0,1,0,0|1,0,1]=4 375 B5R1.1 C1=CSC=C1 26881 [1,0,0,1,0,0|0,1,1]=4 376 B5R1.1 C1=CSN=C1 24709 [1,0,0,1,0,0|1,1,0]=4 377 B5R1.1 C1=C[CH-]C=C1 16015 [1,0,0,1,0,0|0,0,2]=4 378 B5R1.1 C1=C[CH-]C=C1 29400 [1,0,0,1,0,0|0,0,2]=4 379 B5R1.1 C1=C[CH-]C=C1 35636 [1,0,0,1,0,0|0,0,2]=4 380 B5R1.1 C1=NCCO1 24989 [1,0,0,1,0,0|2,0,0]=4 381 B5R1.1 C1=NCCO1 8622 [1,0,0,1,0,0|2,0,0]=4 382 B7R1.1 BrCC1=CC=NS1 22267 [0,1,0,1,0,0|1,1,0]=4 383 B7R1.1 BrCC1=CSC=C1 5295 [0,1,0,1,0,0|2,0,0]=4 384 B7R1.1 BrCC1=NNC=C1 14336 [0,1,0,1,0,0|2,0,0]=4 385 B7R1.1 CCC1=CC=CS1 5536 [0,1,0,1,0,0|0,1,1]=4 386 B7R1.1 CNC1=CC=NN1 7850 [0,1,0,1,0,0|2,0,0]=4 387 B7R1.1 COC1=CC=CO1 19998 [0,1,0,1,0,0|0,0,2]=4 388 B7R1.1 COC1=CC=CS1 12545 [0,1,0,1,0,0|0,1,1]=4 389 B7R1.1 COC1=CSC=C1 8863 [0,1,0,1,0,0|2,0,0]=4 390 B7R1.1 ClCC1=NNC=C1 27656 [0,1,0,1,0,0|2,0,0]=4 391 B7R1.1 NCC1=CC=CO1 6967 [0,1,0,1,0,0|0,0,2]=4 392 B7R1.1 NCC1=CC=CS1 22278 [0,1,0,1,0,0|0,1,1]=4 393 B7R1.1 NCC1=CC=CS1 5606 [0,1,0,1,0,0|0,1,1]=4 394 B7R1.1 NCC1=CC=NN1 14846 [0,1,0,1,0,0|2,0,0]=4 395 B7R1.1 NCC1=CSC=C1 12348 [0,1,0,1,0,0|2,0,0]=4 396 B7R1.1 NCC1=NOC=C1 15836 [0,1,0,1,0,0|2,0,0]=4 397 B7R1.1 O=CC1=CC=CN1 28928 [0,1,0,1,0,0|1,0,1]=4 398 B7R1.1 O=CC1=CC=CN1 9140 [0,1,0,1,0,0|1,0,1]=4 399 B7R1.1 O=CC1=CC=CO1 24739 [0,1,0,1,0,0|1,0,1]=4 400 B7R1.1 O=CC1=CC=CS1 5153 [0,1,0,1,0,0|1,0,1]=4 401 B7R1.1 O=CC1=CNC=C1 18051 [0,1,0,1,0,0|1,0,1]=4 402 B7R1.1 O=CC1=COC=C1 6948 [0,1,0,1,0,0|1,0,1]=4 403 B7R1.1 O=CC1=CSC=C1 5176 [0,1,0,1,0,0|1,0,1]=4 404 B7R1.1 O=CC1=NNC=C1 14337 [0,1,0,1,0,0|2,0,0]=4 405 B7R1.1 O=CC1=NOC=C1 14352 [0,1,0,1,0,0|2,0,0]=4 406 B7R1.1 OCC1=CC=CO1 19996 [0,1,0,1,0,0|0,0,2]=4 407 B7R1.1 OCC1=CC=CS1 5603 [0,1,0,1,0,0|0,1,1]=4 408 B7R1.1 OCC1=CC=NO1 24993 [0,1,0,1,0,0|1,0,1]=4 409 B7R1.1 OCC1=COC=C1 6951 [0,1,0,1,0,0|2,0,0]=4 410 B7R1.1 OCC1=CSC=C1 8860 [0,1,0,1,0,0|2,0,0]=4 411 B7R1.1 OCC1=NNC=C1 14333 [0,1,0,1,0,0|2,0,0]=4 412 B7R1.1 OCC1=NOC=C1 24952 [0,1,0,1,0,0|2,0,0]=4 413 B7R1.1 SCC1=CC=CO1 10566 [0,1,0,1,0,0|0,0,2]=4 414 B7R1.2 CC1=CC(=O)CC1 25608 [0,1,0,1,0,0|0,0,0]=2 415 B7R1.2 CC1=CC(Br)=CS1 5261 [0,1,0,1,0,0|0,1,1]=4 416 B7R1.2 CC1=CC(Br)=NN1 23660 [0,1,0,1,0,0|2,0,0]=4 417 B7R1.2 CC1=CC(Br)=NO1 22265 [0,1,0,1,0,0|1,0,1]=4 418 B7R1.2 CC1=CC(C)=NN1 13256 [0,1,0,1,0,0|1,0,0]=3 419 B7R1.2 CC1=CC(C)=NO1 8641 [0,1,0,1,0,0|0,0,1]=3 420 B7R1.2 CC1=CC(N)=NN1 9406 [0,1,0,1,0,0|2,0,0]=4 421 B7R1.2 CC1=CC(N)=NO1 8646 [0,1,0,1,0,0|1,0,1]=4 422 B7R1.2 CC1=CC(O)=NO1 8647 [0,1,0,1,0,0|1,0,1]=4 423 B7R1.2 CC1=CC=C(Br)O1 36047 [0,1,0,1,0,0|0,0,2]=4 424 B7R1.2 CC1=CC=C(Br)S1 5193 [0,1,0,1,0,0|0,1,1]=4 425 B7R1.2 CC1=CC=C(C)S1 5194 [0,1,0,1,0,0|0,1,0]=3 426 B7R1.2 CC1=CC=C(Cl)S1 5197 [0,1,0,1,0,0|0,1,1]=4 427 B7R1.2 CC1=CC=C(I)S1 7417 [0,1,0,1,0,0|0,1,1]=4 428 B7R1.2 CC1=CC=C(O)O1 22254 [0,1,0,1,0,0|0,0,2]=4 429 B7R1.2 CC1=CCC(=O)O1 16859 [0,1,0,1,0,0|1,0,0]=3 430 B7R1.2 CC1=CN(C)C=N1 16470 [0,1,0,1,0,0|2,0,0]=4 431 B7R1.2 CC1=CN(C)N=C1 20859 [0,1,0,1,0,0|2,0,0]=4 432 B7R1.2 CC1=CN=C(Br)S1 20436 [0,1,0,1,0,0|1,1,0]=4 433 B7R1.2 CC1=CN=C(Cl)S1 26055 [0,1,0,1,0,0|1,1,0]=4 434 B7R1.2 CC1=CN=C(N)S1 9924 [0,1,0,1,0,0|1,1,0]=4 435 B7R1.2 CC1=CNC(C)=C1 24003 [0,1,0,1,0,0|1,0,0]=3 436 B7R1.2 CC1=CNC(C)=N1 18587 [0,1,0,1,0,0|1,0,0]=3 437 B7R1.2 CC1=COC(C)=N1 8635 [0,1,0,1,0,0|1,0,0]=3 438 B7R1.2 CC1=COC(O)=C1 22255 [0,1,0,1,0,0|0,0,2]=4 439 B7R1.2 CC1=CSC(C)=N1 9937 [0,1,0,1,0,0|1,0,0]=3 440 B7R1.2 CC1=CSC(N)=N1 9925 [0,1,0,1,0,0|2,0,0]=4 441 B7R1.2 CC1=NC(Br)=CN1 7595 [0,1,0,1,0,0|2,0,0]=4 442 B7R1.2 CC1=NC(I)=CN1 25227 [0,1,0,1,0,0|2,0,0]=4 443 B7R1.2 CC1=NC(I)=CS1 32433 [0,1,0,1,0,0|2,0,0]=4 444 B7R1.2 CC1=NC=C(Br)S1 24165 [0,1,0,1,0,0|1,1,0]=4 445 B7R1.2 CC1=NC=C(I)S1 27982 [0,1,0,1,0,0|1,1,0]=4 446 B7R1.2 CC1=NN(C)C=C1 9119 [0,1,0,1,0,0|1,0,0]=3 447 B7R1.2 CC1=NN=C(C)S1 23972 [0,1,0,1,0,0|1,1,0]=4 448 B7R1.2 CC1=NOC(=O)N1 22560 [0,1,0,1,0,0|2,0,0]=4 449 B7R1.2 CC1=NOC(Br)=C1 22269 [0,1,0,1,0,0|1,0,1]=4 450 B7R1.2 CC1=NSC(Br)=C1 22268 [0,1,0,1,0,0|1,1,0]=4 451 B7R1.2 CC1=NSC(N)=C1 9737 [0,1,0,1,0,0|1,1,0]=4 452 B7R1.2 CC1COC(=O)C1 35360 [0,1,0,1,0,0|0,0,2]=4 453 B7R1.2 CC1COC(=O)O1 27468 [0,1,0,1,0,0|1,0,1]=4 454 B7R1.2 CN1C=CC(Br)=N1 36082 [0,1,0,1,0,0|2,0,0]=4 455 B7R1.2 CN1C=CC(I)=N1 27823 [0,1,0,1,0,0|2,0,0]=4 456 B7R1.2 CN1C=CC(N)=N1 9118 [0,1,0,1,0,0|2,0,0]=4 457 B7R1.2 CN1CCC(=O)C1 20342 [0,1,0,1,0,0|0,0,2]=4 458 B7R1.2 C[C@@H]1CCC(=O)O1 6865 [0,1,0,1,0,0|1,0,1]=4 459 B7R1.2 C[C@@H]1COC(=O)O1 6059 [0,1,0,1,0,0|1,0,1]=4 460 B7R1.2 C[C@H]1COC(=O)O1 6716 [0,1,0,1,0,0|1,0,1]=4 461 B7R1.2 NC1CNC(=O)C1 31656 [0,1,0,1,0,0|1,0,1]=4 462 B7R1.2 N[C@@H]1COC(=O)C1 14757 [0,1,0,1,0,0|1,0,1]=4 463 B7R1.2 N[C@H]1COC(=O)C1 14758 [0,1,0,1,0,0|1,0,1]=4 464 B7R1.2 O=C1C=C(O)CO1 21770 [0,1,0,1,0,0|1,0,0]=3 465 B7R1.2 O=C1C=CC(=O)O1 16845 [0,1,0,1,0,0|1,0,1]=4 466 B7R1.2 O=C1C=CC(O)C1 27265 [0,1,0,1,0,0|0,0,0]=2 467 B7R1.2 O=C1C=CC(O)O1 25366 [0,1,0,1,0,0|1,0,0]=3 468 B7R1.2 O=C1CC(O)CO1 35886 [0,1,0,1,0,0|1,0,1]=4 469 B7R1.2 O=C1CCC(=O)N1 13765 [0,1,0,1,0,0|1,0,0]=3 470 B7R1.2 O=C1CCC(=O)O1 21337 [0,1,0,1,0,0|1,0,0]=3 471 B7R1.2 O=C1CSC(=O)N1 17487 [0,1,0,1,0,0|2,0,0]=4 472 B7R1.2 O=C1CSC(=S)N1 15741 [0,1,0,1,0,0|2,0,0]=4 473 B7R1.2 O=C1C[C@@H](O)CN1 6351 [0,1,0,1,0,0|1,0,1]=4 474 B7R1.2 O=C1C[C@@H](O)CO1 6051 [0,1,0,1,0,0|1,0,1]=4 475 B7R1.2 O=C1C[C@@H](S)CN1 26289 [0,1,0,1,0,0|1,0,1]=4 476 B7R1.2 O=C1C[C@H](O)CN1 19064 [0,1,0,1,0,0|1,0,1]=4 477 B7R1.2 O=C1C[C@H](O)CO1 6050 [0,1,0,1,0,0|1,0,1]=4 478 B7R1.3 BrC1=CCCCC1 29716 [0,1,0,1,0,0|1,0,1]=4 479 B7R1.3 CC1=CC=CN=N1 17696 [0,1,0,1,0,0|1,0,1]=4 480 B7R1.3 CC1=CN=CN=C1 7207 [0,1,0,1,0,0|2,0,0]=4 481 B7R1.3 CC1=NC=CC=C1 15899 [0,1,0,1,0,0|1,0,1]=4 482 B7R1.3 CC1=NC=CC=N1 21974 [0,1,0,1,0,0|1,0,1]=4 483 B7R1.3 CC1=NC=CN=C1 8601 [0,1,0,1,0,0|1,0,1]=4 484 B7R1.3 CC1=NC=NC=C1 20803 [0,1,0,1,0,0|1,0,1]=4 485 B7R1.3 Cc1ccccn1 18185 [0,1,0,1,0,0|1,0,1]=4 486 B7R1.3 O=C1C=CC=NN1 9528 [0,1,0,1,0,0|1,0,1]=4 487 B7R1.3 O=C1CCCCN1 16892 [0,1,0,1,0,0|0,0,2]=4 488 B7R1.3 O=C1CCCCO1 20208 [0,1,0,1,0,0|0,0,2]=4 489 B7R1.3 O=C1CCCNC1 24362 [0,1,0,1,0,0|0,0,2]=4 490 B7R1.3 O=C1CCCNC1 26624 [0,1,0,1,0,0|0,0,2]=4 491 B7R1.3 O=C1CCCOC1 15125 [0,1,0,1,0,0|0,0,2]=4 492 B7R1.3 O=C1CCCOC1 19912 [0,1,0,1,0,0|0,0,2]=4 493 B7R1.3 O=C1CCNCC1 6789 [0,1,0,1,0,0|0,0,2]=4 494 B7R1.3 O=C1CCNCC1 7756 [0,1,0,1,0,0|0,0,2]=4 495 B7R1.3 O=C1CCOCC1 9557 [0,1,0,1,0,0|0,0,2]=4 496 B7R1.3 O=C1CCSCC1 18603 [0,1,0,1,0,0|0,0,2]=4 497 B7R1.3 O=C1CNCCN1 23093 [0,1,0,1,0,0|1,0,1]=4 498 B7R1.3 O=C1CNCCN1 8557 [0,1,0,1,0,0|1,0,1]=4 499 B7R1.3 O=C1CNCCO1 27815 [0,1,0,1,0,0|1,0,1]=4 500 B7R1.3 O=C1COCCN1 25157 [0,1,0,1,0,0|1,0,1]=4 501 B7R1.3 O=C1COCCO1 14989 [0,1,0,1,0,0|1,0,1]=4 502 B7R1.3 O=C1NCCCN1 12422 [0,1,0,1,0,0|1,0,1]=4 503 B7R1.4 BrC1=C(Br)CCC1 13714 [0,1,0,1,0,0|1,0,1]=4 504 B7R1.4 CC1=C(Br)SC=C1 5191 [0,1,0,1,0,0|2,0,0]=4 505 B7R1.4 CC1=C(C)SC=C1 7751 [0,1,0,1,0,0|0,1,1]=4 506 B7R1.4 CC1=C(Cl)SC=C1 5164 [0,1,0,1,0,0|2,0,0]=4 507 B7R1.4 CC1=C(S)C=CO1 7060 [0,1,0,1,0,0|0,0,2]=4 508 B7R1.4 CC1=C(S)C=CO1 9968 [0,1,0,1,0,0|0,0,2]=4 509 B7R1.4 CC1=CC=NN1C 9121 [0,1,0,1,0,0|2,0,0]=4 510 B7R1.4 CC1=CNN=C1C 36259 [0,1,0,1,0,0|2,0,0]=4 511 B7R1.4 CC1=COC=C1C 15014 [0,1,0,1,0,0|2,0,0]=4 512 B7R1.4 CC1=CSC=C1Br 21832 [0,1,0,1,0,0|2,0,0]=4 513 B7R1.4 CC1=NNC=C1Br 22533 [0,1,0,1,0,0|2,0,0]=4 514 B7R1.4 CC1=NNC=C1I 12661 [0,1,0,1,0,0|2,0,0]=4 515 B7R1.4 CC1CCNC1=O 18075 [0,1,0,1,0,0|1,0,1]=4 516 B7R1.4 CC1OCCC1=O 7120 [0,1,0,1,0,0|1,0,1]=4 517 B7R1.4 CN1CCCC1=O 17618 [0,1,0,1,0,0|0,0,2]=4 518 B7R1.4 CN1N=CC=C1Br 23726 [0,1,0,1,0,0|2,0,0]=4 519 B7R1.4 CN1N=CC=C1N 9123 [0,1,0,1,0,0|2,0,0]=4 520 B7R1.4 NC1CCOC1=O 6982 [0,1,0,1,0,0|1,0,1]=4 521 B7R1.4 NC1CCSC1=O 26584 [0,1,0,1,0,0|1,0,1]=4 522 B7R1.4 NN1CCCC1=O 26204 [0,1,0,1,0,0|1,0,1]=4 523 B7R1.4 N[C@@H]1CCNC1=O 24096 [0,1,0,1,0,0|1,0,1]=4 524 B7R1.4 N[C@@H]1CCOC1=O 14743 [0,1,0,1,0,0|1,0,1]=4 525 B7R1.4 N[C@@H]1CONC1=O 5763 [0,1,0,1,0,0|2,0,0]=4 526 B7R1.4 N[C@H]1CCOC1=O 13830 [0,1,0,1,0,0|1,0,1]=4 527 B7R1.4 O=C1NCC[C@@H]1O 26213 [0,1,0,1,0,0|1,0,1]=4 528 B7R1.4 O=C1OCCC1Br 10714 [0,1,0,1,0,0|1,0,1]=4 529 B7R1.6 O=CC=C1COC1 26683 [0,1,0,1,0,0|1,0,1]=4 530 B7R1.15 C[C@@H]1NC(=O)[C@@H]1O 24549 [0,1,0,1,0,0|1,0,1]=4 531 B7R1.22 COC(=O)C1CC1 11835 [0,1,0,1,0,0|0,0,2]=4 532 B7R1.22 COC(=O)C1CO1 35239 [0,1,0,1,0,0|1,0,1]=4 533 B7R1.22 COC(=O)[C@H]1CO1 36331 [0,1,0,1,0,0|1,0,1]=4 534 B7R1.22 O=C(CBr)C1CC1 21100 [0,1,0,1,0,0|0,0,2]=4