0 B6R0.1 C#CC(=O)OCC 35931 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.1 C=CC(=O)NCC AB9195 [0,0,0,0,0,0|3,0,1]=4 2 B6R0.1 C=CCC(=O)OC F15018 [0,0,0,0,0,0|1,0,1]=2 3 B6R0.1 CC#CC(=O)OC D73343 [0,0,0,0,0,0|1,0,1]=2 4 B6R0.1 CCC(=O)CC#N 28991 [0,0,0,0,0,0|3,0,0]=3 5 B6R0.1 CCCC(=O)CC D90801 [0,0,0,0,0,0|2,0,0]=2 6 B6R0.1 CCCC(=O)NN O11707 [0,0,0,0,0,0|3,0,0]=3 7 B6R0.1 CCCC(=O)SC D91533 [0,0,0,0,0,0|1,1,0]=2 8 B6R0.1 CCC[C@@H](Cl)CC D76318 [0,0,0,0,0,0|3,0,1]=4 9 B6R0.1 CCOC(=N)CC W15737 [0,0,0,0,0,0|4,0,0]=4 10 B6R0.1 CCOC(=O)CN C93496 [0,0,0,0,0,0|4,0,0]=4 11 B6R0.1 CCOC(=O)CO 39380 [0,0,0,0,0,0|4,0,0]=4 12 B6R0.1 CCOC(=O)CS F21271 [0,0,0,0,0,0|4,0,0]=4 13 B6R0.1 CCOC(=O)NC D91332 [0,0,0,0,0,0|3,0,0]=3 14 B6R0.1 CCOC(=O)NN D77690 [0,0,0,0,0,0|4,0,0]=4 15 B6R0.1 CCOC(=O)OC A11149 [0,0,0,0,0,0|2,0,0]=2 16 B6R0.1 CNC(=O)CC#N 23669 [0,0,0,0,0,0|3,0,0]=3 17 B6R0.1 CNCC(=O)NC 71568 [0,0,0,0,0,0|2,0,0]=2 18 B6R0.1 CNCC(=O)OC 73733 [0,0,0,0,0,0|1,0,0]=1 19 B6R0.1 COC(=O)C#CBr O11909 [0,0,0,0,0,0|2,0,1]=3 20 B6R0.1 COC(=O)CC#N D77797 [0,0,0,0,0,0|2,0,0]=2 21 B6R0.1 COC(=O)CCBr AB7483 [0,0,0,0,0,0|2,0,0]=2 22 B6R0.1 COC(=O)CCCl D95821 [0,0,0,0,0,0|2,0,0]=2 23 B6R0.1 COC(=O)CCN S12362 [0,0,0,0,0,0|2,0,0]=2 24 B6R0.1 COC(=O)CCO 29940 [0,0,0,0,0,0|2,0,0]=2 25 B6R0.1 COC(=O)CCS D70327 [0,0,0,0,0,0|2,0,0]=2 26 B6R0.1 COC(=O)CSC D87959 [0,0,0,0,0,0|0,0,0]=0 27 B6R0.1 COC(=O)\C=C/I C75918 [0,0,0,0,0,0|2,0,1]=3 28 B6R0.1 COCC(=O)NN F14662 [0,0,0,0,0,0|2,1,0]=3 29 B6R0.1 CONC(=O)OC D81547 [0,0,0,0,0,0|1,1,0]=2 30 B6R0.1 CO[C@@H](C)CCO D77758 [0,0,0,0,0,0|3,0,1]=4 31 B6R0.1 C\C=C\C(=O)CC 74326 [0,0,0,0,0,0|2,0,1]=3 32 B6R0.1 N#CCC(=O)NN 20467 [0,0,0,0,0,0|4,0,0]=4 33 B6R0.1 [C-]#[N+]CC(=O)OC 29044 [0,0,0,0,0,0|1,0,1]=2 34 B5R0.1 C#CCC(=O)O F14007 [1,0,0,0,0,0|1,0,1]=3 35 B5R0.1 C=C(C)CCBr 80247 [1,0,0,0,0,0|3,0,0]=4 36 B5R0.1 C=C(C)OCC 78535 [1,0,0,0,0,0|3,0,0]=4 37 B5R0.1 C=CCC(=O)O H10768 [1,0,0,0,0,0|1,0,1]=3 38 B5R0.1 C=CNC(C)=O D92786 [1,0,0,0,0,0|2,0,1]=4 39 B5R0.1 C=NCC(N)=O D97705 [1,0,0,0,0,0|2,0,1]=4 40 B5R0.1 CC#CC(=O)O 66664 [1,0,0,0,0,0|1,0,1]=3 41 B5R0.1 CC(=O)CC#N 88909 [1,0,0,0,0,0|2,0,0]=3 42 B5R0.1 CC(=O)CCCl F20480 [1,0,0,0,0,0|2,0,0]=3 43 B5R0.1 CC(=O)CCO 55787 [1,0,0,0,0,0|2,0,0]=3 44 B5R0.1 CC(=O)NCO FD10622 [1,0,0,0,0,0|3,0,0]=4 45 B5R0.1 CC(=O)OCBr A12670 [1,0,0,0,0,0|3,0,0]=4 46 B5R0.1 CC(=O)OCCl D78132 [1,0,0,0,0,0|3,0,0]=4 47 B5R0.1 CC(=O)\C=N\O D72887 [1,0,0,0,0,0|2,0,1]=4 48 B5R0.1 CCCB(O)O 33060 [1,0,0,0,0,0|2,0,1]=4 49 B5R0.1 CCCC(=N)N W10324 [1,0,0,0,0,0|3,0,0]=4 50 B5R0.1 CCCC(=O)[O-] D84277 [1,0,0,0,0,0|1,0,1]=3 51 B5R0.1 CCCC(N)=O D70204 [1,0,0,0,0,0|2,0,0]=3 52 B5R0.1 CCC[C@H](C)N 28967 [1,0,0,0,0,0|2,0,1]=4 53 B5R0.1 CCC[C@H](C)O RB3003 [1,0,0,0,0,0|1,0,2]=4 54 B5R0.1 CCC[C@H](C)O T72186 [1,0,0,0,0,0|1,0,2]=4 55 B5R0.1 CCC[N+](=O)[O-] D97683 [1,0,0,0,0,0|2,0,1]=4 56 B5R0.1 CCNC(C)=O AC2513 [1,0,0,0,0,0|2,0,0]=3 57 B5R0.1 CCNC(N)=O D95291 [1,0,0,0,0,0|3,0,0]=4 58 B5R0.1 CCOC(C)=N D70134 [1,0,0,0,0,0|3,0,0]=4 59 B5R0.1 CCOC(N)=O F21294 [1,0,0,0,0,0|3,0,0]=4 60 B5R0.1 CCSC(C)=O H11301 [1,0,0,0,0,0|2,0,0]=3 61 B5R0.1 CNCC(=O)O 73735 [1,0,0,0,0,0|1,0,0]=2 62 B5R0.1 CNCC(=O)O AC7804 [1,0,0,0,0,0|1,0,0]=2 63 B5R0.1 CNCC(N)=O A11560 [1,0,0,0,0,0|2,0,0]=3 64 B5R0.1 COCC(=N)N 20309 [1,0,0,0,0,0|2,1,0]=4 65 B5R0.1 COCC(=O)Cl D78222 [1,0,0,0,0,0|1,1,0]=3 66 B5R0.1 COCC(=O)O D77874 [1,0,0,0,0,0|0,1,0]=2 67 B5R0.1 COCC(C)=O D91400 [1,0,0,0,0,0|0,1,0]=2 68 B5R0.1 COCC(N)=O F20983 [1,0,0,0,0,0|1,1,0]=3 69 B5R0.1 COC[C@H](C)O 35103 [1,0,0,0,0,0|0,1,2]=4 70 B5R0.1 COC[C@H](C)O O10158 [1,0,0,0,0,0|0,1,2]=4 71 B5R0.1 CSCC(=O)O F15988 [1,0,0,0,0,0|0,0,0]=1 72 B5R0.1 CSCC(N)=O 23231 [1,0,0,0,0,0|1,0,0]=2 73 B5R0.1 CSC[S@](C)=O 63104 [1,0,0,0,0,0|1,0,0]=2 74 B5R0.1 C[NH2+]CC(C)C D91375 [1,0,0,0,0,0|2,0,1]=4 75 B5R0.1 C\C=C\C(=O)Cl D78102 [1,0,0,0,0,0|2,0,1]=4 76 B5R0.1 C\C=C\C(=O)Cl F20351 [1,0,0,0,0,0|2,0,1]=4 77 B5R0.1 C\C=C\C(=O)O RB8002 [1,0,0,0,0,0|1,0,1]=3 78 B5R0.1 C\C=C\C(C)=O F17125 [1,0,0,0,0,0|1,0,1]=3 79 B5R0.1 N#CCC(=O)O P20002 [1,0,0,0,0,0|2,0,0]=3 80 B5R0.1 N#CCC(=O)[O-] D83681 [1,0,0,0,0,0|2,0,1]=4 81 B5R0.1 N#CCC(N)=O W18657 [1,0,0,0,0,0|3,0,0]=4 82 B5R0.1 NC(=O)CCBr C16124 [1,0,0,0,0,0|3,0,0]=4 83 B5R0.1 NCCC(N)=O F13534 [1,0,0,0,0,0|3,0,0]=4 84 B5R0.1 NOCC(=O)O H11929 [1,0,0,0,0,0|1,1,0]=3 85 B5R0.1 O=C(Cl)CCBr D88890 [1,0,0,0,0,0|3,0,0]=4 86 B5R0.1 O=C(O)CCBr P17146 [1,0,0,0,0,0|2,0,0]=3 87 B5R0.1 O=C(O)CCF 71324 [1,0,0,0,0,0|2,0,0]=3 88 B5R0.1 O=C(O)CCI D91073 [1,0,0,0,0,0|2,0,0]=3 89 B5R0.1 O=C(O)CCO 77998 [1,0,0,0,0,0|2,0,0]=3 90 B5R0.1 O=C(O)CCS AT21041 [1,0,0,0,0,0|2,0,0]=3 91 B5R0.1 O=C(O)\C=C/Cl H10108 [1,0,0,0,0,0|2,0,1]=4 92 B5R0.2 CCCCON H11431 [1,0,0,0,0,0|2,0,1]=4 93 B5R0.2 CCCNCC F21346 [1,0,0,0,0,0|3,0,0]=4 94 B5R0.2 CNCCNC 39416 [1,0,0,0,0,0|2,0,1]=4 95 B5R0.2 CNCCOC D70346 [1,0,0,0,0,0|1,0,1]=3 96 B5R0.2 CNCCSC AC2521 [1,0,0,0,0,0|1,0,1]=3 97 B5R0.2 COCCC#N D71223 [1,0,0,0,0,0|2,0,1]=4 98 B5R0.2 COCCCBr F11235 [1,0,0,0,0,0|2,0,1]=4 99 B5R0.2 COCCCCl H11766 [1,0,0,0,0,0|2,0,1]=4 100 B5R0.2 COCCCN D81053 [1,0,0,0,0,0|2,0,1]=4 101 B5R0.2 COCCNN 72234 [1,0,0,0,0,0|2,0,1]=4 102 B5R0.2 COCCOC D81126 [1,0,0,0,0,0|0,1,1]=3 103 B5R0.2 COCCOC D83907 [1,0,0,0,0,0|0,1,1]=3 104 B5R0.2 COCCOC F16635 [1,0,0,0,0,0|0,1,1]=3 105 B5R0.2 COCCON D82747 [1,0,0,0,0,0|1,1,1]=4 106 B5R0.2 CSCCCO 79218 [1,0,0,0,0,0|2,0,1]=4 107 B5R0.2 CSCCC[NH3+] D91382 [1,0,0,0,0,0|2,0,1]=4 108 B5R0.2 C\C=C/CCC D90857 [1,0,0,0,0,0|2,0,0]=3 109 B5R0.3 C#CC(=O)OC P17723 [1,0,0,0,0,0|0,0,2]=3 110 B5R0.3 C=CC(=O)NC AB9590 [1,0,0,0,0,0|1,0,2]=4 111 B5R0.3 CCC(=N)NO 22901 [1,0,0,0,0,0|3,0,0]=4 112 B5R0.3 CCC(=O)CBr F10475 [1,0,0,0,0,0|2,0,0]=3 113 B5R0.3 CCC(=O)CO C75383 [1,0,0,0,0,0|1,1,0]=3 114 B5R0.3 CCC(=O)NC D91338 [1,0,0,0,0,0|1,0,0]=2 115 B5R0.3 CCC(=O)NN 20641 [1,0,0,0,0,0|2,0,0]=3 116 B5R0.3 CCC(Br)CC H11324 [1,0,0,0,0,0|2,0,1]=4 117 B5R0.3 CCC(N)CC S12161 [1,0,0,0,0,0|2,0,1]=4 118 B5R0.3 CCN(C)CC D97580 [1,0,0,0,0,0|3,0,0]=4 119 B5R0.3 CCS(=O)CC D81870 [1,0,0,0,0,0|2,0,0]=3 120 B5R0.3 CC[C@H](C)CS D91431 [1,0,0,0,0,0|2,0,1]=4 121 B5R0.3 CC[C@H](C)NC D95752 [1,0,0,0,0,0|2,0,1]=4 122 B5R0.3 CNC(=O)CBr H10939 [1,0,0,0,0,0|2,0,0]=3 123 B5R0.3 CNC(=O)CCl 28994 [1,0,0,0,0,0|2,0,0]=3 124 B5R0.3 CNC(=O)CN AC1534 [1,0,0,0,0,0|2,0,0]=3 125 B5R0.3 CNC(=O)CN FD21644 [1,0,0,0,0,0|2,0,0]=3 126 B5R0.3 CNC(=O)NC P17517 [1,0,0,0,0,0|2,0,0]=3 127 B5R0.3 CNC(=O)OC 29564 [1,0,0,0,0,0|1,0,0]=2 128 B5R0.3 CNC(=S)NC D97815 [1,0,0,0,0,0|2,1,0]=4 129 B5R0.3 COC(=O)CN 20047 [1,0,0,0,0,0|1,0,0]=2 130 B5R0.3 COC(=O)CO 39413 [1,0,0,0,0,0|0,1,0]=2 131 B5R0.3 COC(=O)NN P17509 [1,0,0,0,0,0|2,0,0]=3 132 B5R0.3 COC(=O)SCl D91417 [1,0,0,0,0,0|1,0,0]=2 133 B5R0.3 CO[C@@H](C)CN 91004 [1,0,0,0,0,0|2,0,1]=4 134 B5R0.3 CO[C@@H](C)CO 29137 [1,0,0,0,0,0|1,1,1]=4 135 B5R0.3 CO[C@@H](C)CO 35966 [1,0,0,0,0,0|1,1,1]=4 136 B5R0.3 CSC(=N)NN S12387 [1,0,0,0,0,0|3,0,0]=4 137 B5R0.3 CSC(=O)SC D89996 [1,0,0,0,0,0|0,1,0]=2 138 B5R0.3 CS\C(C)=N\O A11022 [1,0,0,0,0,0|3,0,0]=4 139 B5R0.3 NNC(=O)CCl F15553 [1,0,0,0,0,0|3,0,0]=4 140 B5R0.3 NNC(=O)CO 71926 [1,0,0,0,0,0|2,1,0]=4 141 B5R0.3 O=C(CBr)CBr 60498 [1,0,0,0,0,0|3,0,0]=4 142 B5R0.3 O=C(CCl)CCl 73299 [1,0,0,0,0,0|3,0,0]=4 143 B5R0.3 O=C(CO)CO S12381 [1,0,0,0,0,0|2,1,0]=4 144 B7R0.2 CCC(=O)CC(C)=O 24687 [0,1,0,0,0,0|2,0,0]=3 145 B7R0.2 CCC(=O)CC(C)C D90471 [0,1,0,0,0,0|2,0,0]=3 146 B7R0.2 CCC(=O)OC(C)=O 27049 [0,1,0,0,0,0|3,0,0]=4 147 B7R0.2 CN(C)CC(=O)NN 74122 [0,1,0,0,0,0|3,0,0]=4 148 B7R0.2 CNC(=O)NC(C)=O D88213 [0,1,0,0,0,0|3,0,0]=4 149 B7R0.2 COC(=O)C=C(C)C F11280 [0,1,0,0,0,0|1,0,1]=3 150 B7R0.2 COC(=O)CC(=O)Cl D78113 [0,1,0,0,0,0|2,0,0]=3 151 B7R0.2 COC(=O)CC(=O)O 36101 [0,1,0,0,0,0|2,0,0]=3 152 B7R0.2 COC(=O)CC(=O)[O-] 20517 [0,1,0,0,0,0|2,0,0]=3 153 B7R0.2 COC(=O)CC(C)=O D70329 [0,1,0,0,0,0|1,0,0]=2 154 B7R0.2 COC(=O)CC(C)C 79108 [0,1,0,0,0,0|1,0,0]=2 155 B7R0.2 COC(=O)CC(N)=O 36581 [0,1,0,0,0,0|2,0,0]=3 156 B7R0.2 COC(=O)CC(N)=S AC2409 [0,1,0,0,0,0|2,0,0]=3 157 B7R0.2 COC(=O)CN(C)C H10578 [0,1,0,0,0,0|1,0,0]=2 158 B7R0.2 COC(=O)C[C@H](C)Br O11908 [0,1,0,0,0,0|1,0,0]=2 159 B7R0.2 COC(=O)C[C@H](C)N 75000 [0,1,0,0,0,0|1,0,0]=2 160 B7R0.2 COC(=O)C[C@H](C)N 75001 [0,1,0,0,0,0|1,0,0]=2 161 B7R0.2 COC(=O)C[C@H](C)N F14792 [0,1,0,0,0,0|1,0,0]=2 162 B7R0.2 COC(=O)C[C@H](C)O AC7720 [0,1,0,0,0,0|1,0,0]=2 163 B7R0.2 COC(=O)C[C@H](C)O C14861 [0,1,0,0,0,0|1,0,0]=2 164 B7R0.2 COC(=O)C[C@H](C)O F15447 [0,1,0,0,0,0|1,0,0]=2 165 B7R0.2 COC(=O)C[N+](=O)[O-] 29521 [0,1,0,0,0,0|2,0,0]=3 166 B7R0.2 COC(=O)\C=C(/C)N 44431 [0,1,0,0,0,0|1,0,1]=3 167 B7R0.2 COC(=O)\C=C(\C)N 28478 [0,1,0,0,0,0|1,0,1]=3 168 B7R0.3 C=CCOC(=O)OC H10625 [0,1,0,0,0,0|1,0,1]=3 169 B7R0.3 CCCCC(=O)CC D90783 [0,1,0,0,0,0|2,0,0]=3 170 B7R0.3 CCCCC(=O)NN 74164 [0,1,0,0,0,0|3,0,0]=4 171 B7R0.3 CCCOC(=O)OC D83836 [0,1,0,0,0,0|1,0,0]=2 172 B7R0.3 CC\C=C\C(=O)OC S12000 [0,1,0,0,0,0|1,0,1]=3 173 B7R0.3 CNCCC(=O)NC 30723 [0,1,0,0,0,0|2,0,0]=3 174 B7R0.3 CNCCC(=O)OC 32388 [0,1,0,0,0,0|1,0,0]=2 175 B7R0.3 COC(=O)CCC#N 82641 [0,1,0,0,0,0|1,0,1]=3 176 B7R0.3 COC(=O)CCC=O 63110 [0,1,0,0,0,0|1,0,1]=3 177 B7R0.3 COC(=O)CCCBr S11981 [0,1,0,0,0,0|1,0,0]=2 178 B7R0.3 COC(=O)CCCCl 28856 [0,1,0,0,0,0|1,0,0]=2 179 B7R0.3 COC(=O)CCCN 64233 [0,1,0,0,0,0|1,0,0]=2 180 B7R0.3 COC(=O)CN=[N+]=[N-] V10130 [0,1,0,0,0,0|2,0,0]=3 181 B7R0.3 COC(=O)CNC=O C10698 [0,1,0,0,0,0|1,0,1]=3 182 B7R0.3 COC(=O)\C=C\CBr F11439 [0,1,0,0,0,0|1,0,1]=3 183 B7R0.3 COC(=O)\C=C\CBr O11933 [0,1,0,0,0,0|1,0,1]=3 184 B7R0.3 CO\C=C\C(=O)OC D73879 [0,1,0,0,0,0|0,1,1]=3 185 B7R0.3 CO\C=C\C(=O)OC O11915 [0,1,0,0,0,0|0,1,1]=3 186 B7R0.5 CC(C)C(=O)CC#N 28992 [0,1,0,0,0,0|3,0,0]=4 187 B7R0.5 CCCC(=O)C(C)C D91358 [0,1,0,0,0,0|2,0,0]=3 188 B7R0.5 CCOC(=O)C(C)=O D72526 [0,1,0,0,0,0|3,0,0]=4 189 B7R0.5 CCOC(=O)N(C)C A10839 [0,1,0,0,0,0|3,0,0]=4 190 B7R0.5 CCOC(=O)[C@H](C)Br D96513 [0,1,0,0,0,0|3,0,0]=4 191 B7R0.5 CCOC(=O)[C@H](C)F 28664 [0,1,0,0,0,0|3,0,0]=4 192 B7R0.5 CCOC(=O)[C@H](C)F AT11657 [0,1,0,0,0,0|3,0,0]=4 193 B7R0.5 CCOC(=O)[C@H](C)I D90599 [0,1,0,0,0,0|3,0,0]=4 194 B7R0.5 CCOC(=O)[C@H](C)N 75100 [0,1,0,0,0,0|3,0,0]=4 195 B7R0.5 CCOC(=O)[C@H](C)N FD21011 [0,1,0,0,0,0|3,0,0]=4 196 B7R0.5 CCOC(=O)[C@H](C)N FD21071 [0,1,0,0,0,0|3,0,0]=4 197 B7R0.5 CCOC(=O)[C@H](C)O 35087 [0,1,0,0,0,0|3,0,0]=4 198 B7R0.5 CCOC(=O)[C@H](C)S D81899 [0,1,0,0,0,0|3,0,0]=4 199 B7R0.5 CN(C)C(=O)CC#N C11338 [0,1,0,0,0,0|3,0,0]=4 200 B7R0.5 CNCC(=O)N(C)C C77998 [0,1,0,0,0,0|2,0,0]=3 201 B7R0.7 C=CCC(=O)OCC 74919 [0,1,0,0,0,0|1,0,1]=3 202 B7R0.7 CC#CC(=O)OCC 33793 [0,1,0,0,0,0|1,0,1]=3 203 B7R0.7 CCCC(=O)OCCl F20378 [0,1,0,0,0,0|1,0,0]=2 204 B7R0.7 CCNC(=O)CC#N S10551 [0,1,0,0,0,0|3,0,0]=4 205 B7R0.7 CCNC(=O)NCC F11262 [0,1,0,0,0,0|3,0,0]=4 206 B7R0.7 CCOC(=O)CCBr F11254 [0,1,0,0,0,0|2,0,0]=3 207 B7R0.7 CCOC(=O)CCCl D89381 [0,1,0,0,0,0|2,0,0]=3 208 B7R0.7 CCOC(=O)CCI 23721 [0,1,0,0,0,0|2,0,0]=3 209 B7R0.7 CCOC(=O)CCN AC7506 [0,1,0,0,0,0|2,0,0]=3 210 B7R0.7 CCOC(=O)CCO 30936 [0,1,0,0,0,0|2,0,0]=3 211 B7R0.7 CCOC(=O)CCS D87716 [0,1,0,0,0,0|2,0,0]=3 212 B7R0.7 CCOC(=O)CNC 73271 [0,1,0,0,0,0|1,0,0]=2 213 B7R0.7 CCOC(=O)CNN 35068 [0,1,0,0,0,0|2,0,0]=3 214 B7R0.7 CCOC(=O)COC F11239 [0,1,0,0,0,0|0,1,0]=2 215 B7R0.7 CCOC(=O)CSC I10203 [0,1,0,0,0,0|0,0,0]=1 216 B7R0.7 CCOC(=O)OCC D97668 [0,1,0,0,0,0|2,0,0]=3 217 B7R0.7 CCOC(=O)OCCl 23781 [0,1,0,0,0,0|2,0,0]=3 218 B7R0.7 CCOC(=O)\C=C/Br T70763 [0,1,0,0,0,0|2,0,1]=4 219 B7R0.7 CCOC(=O)\C=C/I D81841 [0,1,0,0,0,0|2,0,1]=4 220 B7R0.7 CCOC(=O)\C=C\I 72163 [0,1,0,0,0,0|2,0,1]=4 221 B7R0.7 CCOC(=O)\C=C\[O-] P20682 [0,1,0,0,0,0|2,0,1]=4 222 B7R0.7 CCO[PH](=O)OCC 28436 [0,1,0,0,0,0|3,0,0]=4 223 B7R0.7 COCC(N)COC 25069 [0,1,0,0,0,0|1,1,1]=4 224 B7R0.7 COCC(O)COC 20633 [0,1,0,0,0,0|0,1,2]=4 225 B7R0.7 O=C(CCCl)CCCl 35039 [0,1,0,0,0,0|3,0,0]=4 226 B7R0.7 [C-]#[N+]CC(=O)OCC 23174 [0,1,0,0,0,0|1,0,1]=3 227 B7R0.10 C=C(CBr)C(=O)OC 35784 [0,1,0,0,0,0|2,0,1]=4 228 B7R0.10 C=C(CO)C(=O)OC 35969 [0,1,0,0,0,0|2,0,1]=4 229 B7R0.10 CCC(=O)C(=O)CC D90906 [0,1,0,0,0,0|2,0,1]=4 230 B7R0.10 CCC(=O)C(=O)OC F16310 [0,1,0,0,0,0|1,0,1]=3 231 B7R0.10 CCC(=O)N(C)OC AR3350 [0,1,0,0,0,0|2,1,0]=4 232 B7R0.10 CCC(=O)[C@@H](O)CC D92050 [0,1,0,0,0,0|2,0,0]=3 233 B7R0.10 CC[C@H](Br)C(=O)OC H11989 [0,1,0,0,0,0|1,0,0]=2 234 B7R0.10 CC[C@H](N)C(=O)OC 63264 [0,1,0,0,0,0|1,0,0]=2 235 B7R0.10 CC[C@H](N)C(=O)OC F11947 [0,1,0,0,0,0|1,0,0]=2 236 B7R0.10 CC[C@H](N)C(=O)OC H10859 [0,1,0,0,0,0|1,0,0]=2 237 B7R0.10 CC[C@H](O)C(=O)OC D94650 [0,1,0,0,0,0|1,0,0]=2 238 B7R0.10 CNC(=O)C(=O)NC D95690 [0,1,0,0,0,0|2,0,1]=4 239 B7R0.10 CN[C@@H](C)C(=O)OC D84599 [0,1,0,0,0,0|1,0,0]=2 240 B7R0.10 CN[C@@H](C)C(=O)OC FD21060 [0,1,0,0,0,0|1,0,0]=2 241 B7R0.10 COC(=O)C(=O)CBr O11905 [0,1,0,0,0,0|2,0,1]=4 242 B7R0.10 COC(=O)[C@@H](Br)CBr AB2902 [0,1,0,0,0,0|2,0,0]=3 243 B7R0.10 COC(=O)[C@@H](Br)CO D84458 [0,1,0,0,0,0|2,0,0]=3 244 B7R0.10 COC(=O)[C@@H](C)CBr D70325 [0,1,0,0,0,0|2,0,0]=3 245 B7R0.10 COC(=O)[C@@H](C)CN E72583 [0,1,0,0,0,0|2,0,0]=3 246 B7R0.10 COC(=O)[C@@H](C)CO F12962 [0,1,0,0,0,0|2,0,0]=3 247 B7R0.10 COC(=O)[C@@H](C)CO TD8064 [0,1,0,0,0,0|2,0,0]=3 248 B7R0.10 COC(=O)[C@@H](F)CO 36756 [0,1,0,0,0,0|2,0,0]=3 249 B7R0.10 COC(=O)[C@@H](N)CCl FD3091 [0,1,0,0,0,0|2,0,0]=3 250 B7R0.10 COC(=O)[C@@H](N)CCl O11861 [0,1,0,0,0,0|2,0,0]=3 251 B7R0.10 COC(=O)[C@@H](N)CN D83300 [0,1,0,0,0,0|2,0,0]=3 252 B7R0.10 COC(=O)[C@@H](N)CO 20054 [0,1,0,0,0,0|2,0,0]=3 253 B7R0.10 COC(=O)[C@@H](N)CO 20056 [0,1,0,0,0,0|2,0,0]=3 254 B7R0.10 COC(=O)[C@@H](N)CO 39397 [0,1,0,0,0,0|2,0,0]=3 255 B7R0.10 COC(=O)[C@@H](N)CO AB7436 [0,1,0,0,0,0|2,0,0]=3 256 B7R0.10 COC(=O)[C@@H](N)CS 27842 [0,1,0,0,0,0|2,0,0]=3 257 B7R0.10 COC(=O)[C@@H](N)CS FD21234 [0,1,0,0,0,0|2,0,0]=3 258 B7R0.10 COC(=O)[C@@H](N)CS H10905 [0,1,0,0,0,0|2,0,0]=3 259 B7R0.10 COC(=O)[C@@H](O)CO 24991 [0,1,0,0,0,0|2,0,0]=3 260 B7R0.10 COC(=O)[C@H](C)OC AT18834 [0,1,0,0,0,0|0,1,0]=2 261 B7R0.10 C\C=C(/Br)C(=O)OC 69499 [0,1,0,0,0,0|1,0,1]=3 262 B7R0.12 CNCC(OC)OC 67627 [0,1,0,0,0,0|1,0,2]=4 263 B7R0.12 COC(CSC)OC F15987 [0,1,0,0,0,0|0,0,2]=3 264 B7R0.12 COCC(OC)OC A10903 [0,1,0,0,0,0|0,1,2]=4 265 B7R1.1 COC1=CSC=C1 63554 [0,0,0,1,0,0|1,0,2]=4 266 B7R1.1 COC1=NCCC1 O11464 [0,0,0,1,0,0|2,0,0]=3 267 B7R1.1 CO[C@H]1CCNC1 27715 [0,0,0,1,0,0|2,0,1]=4 268 B7R1.1 CO[C@H]1CCNC1 63946 [0,0,0,1,0,0|2,0,1]=4 269 B7R1.1 CO[C@H]1CCNC1 63947 [0,0,0,1,0,0|2,0,1]=4 270 B7R1.1 CO[C@H]1CCNC1 P10861 [0,0,0,1,0,0|2,0,1]=4 271 B7R1.2 CC1=CC(=O)CC1 H10654 [0,0,0,1,0,0|2,0,1]=4 272 B7R1.2 CC1=NNC(=O)C1 AC8022 [0,0,0,1,0,0|3,0,0]=4 273 B7R1.2 CC1COS(=O)O1 D91602 [0,0,0,1,0,0|3,0,0]=4 274 B7R1.2 C[C@@H]1CNC(=O)C1 P10078 [0,0,0,1,0,0|2,0,0]=3 275 B7R1.2 C[C@H]1CCC(=O)C1 F10505 [0,0,0,1,0,0|2,0,0]=3 276 B7R1.2 C[C@H]1CCC(=O)N1 D72848 [0,0,0,1,0,0|3,0,0]=4 277 B7R1.2 C[C@H]1CCC(=O)O1 P20539 [0,0,0,1,0,0|3,0,0]=4 278 B7R1.2 C[C@H]1COC(=O)O1 28658 [0,0,0,1,0,0|2,0,0]=3 279 B7R1.2 N[C@@H]1CNC(=O)C1 38799 [0,0,0,1,0,0|3,0,0]=4 280 B7R1.2 N[C@@H]1CNC(=O)C1 SC5061 [0,0,0,1,0,0|3,0,0]=4 281 B7R1.2 N[C@@H]1COC(=O)C1 FD1172 [0,0,0,1,0,0|2,0,0]=3 282 B7R1.2 O=C1CCC(=O)C1 23085 [0,0,0,1,0,0|3,0,0]=4 283 B7R1.2 O=C1COC(=O)C1 T72521 [0,0,0,1,0,0|2,0,0]=3 284 B7R1.2 O=C1C[C@H](O)CN1 26280 [0,0,0,1,0,0|3,0,0]=4 285 B7R1.2 O=C1C[C@H](O)CN1 62393 [0,0,0,1,0,0|3,0,0]=4 286 B7R1.2 O=C1C[C@H](O)CN1 62394 [0,0,0,1,0,0|3,0,0]=4 287 B7R1.2 O=C1C[C@H](O)CO1 H11711 [0,0,0,1,0,0|2,0,0]=3 288 B7R1.2 O=C1OC[C@H](Cl)O1 C13865 [0,0,0,1,0,0|3,0,0]=4 289 B7R1.2 O=C1OC[C@H](F)O1 FD2018 [0,0,0,1,0,0|3,0,0]=4 290 B7R1.3 BrC1=CCCCC1 N12373 [0,0,0,1,0,0|3,0,0]=4 291 B7R1.3 CC1=CCCCC1 H10759 [0,0,0,1,0,0|3,0,0]=4 292 B7R1.3 CC1=CCCNC1 39250 [0,0,0,1,0,0|3,0,0]=4 293 B7R1.3 C[C@H]1CNCCO1 27675 [0,0,0,1,0,0|2,0,1]=4 294 B7R1.3 C[C@H]1CNCCO1 F13092 [0,0,0,1,0,0|2,0,1]=4 295 B7R1.3 O=C1C=CCCO1 71011 [0,0,0,1,0,0|1,0,1]=3 296 B7R1.3 O=C1CCCCN1 F10312 [0,0,0,1,0,0|2,0,0]=3 297 B7R1.3 O=C1CCCCO1 20506 [0,0,0,1,0,0|1,0,0]=2 298 B7R1.3 O=C1CCCNC1 36189 [0,0,0,1,0,0|2,0,0]=3 299 B7R1.3 O=C1CCCNC1 65124 [0,0,0,1,0,0|2,0,0]=3 300 B7R1.3 O=C1CCCOC1 67990 [0,0,0,1,0,0|1,1,0]=3 301 B7R1.3 O=C1CCCSC1 38182 [0,0,0,1,0,0|1,0,0]=2 302 B7R1.3 O=C1CCNCC1 AB2978 [0,0,0,1,0,0|3,0,0]=4 303 B7R1.3 O=C1CCNCC1 AB7716 [0,0,0,1,0,0|3,0,0]=4 304 B7R1.3 O=C1CCOCC1 28100 [0,0,0,1,0,0|3,0,0]=4 305 B7R1.3 O=C1CCSCC1 34742 [0,0,0,1,0,0|3,0,0]=4 306 B7R1.3 O=C1CNCCN1 65258 [0,0,0,1,0,0|2,0,0]=3 307 B7R1.3 O=C1COCCN1 35814 [0,0,0,1,0,0|1,1,0]=3 308 B7R1.3 O=C1COCCO1 39291 [0,0,0,1,0,0|0,1,0]=2 309 B7R1.3 O=C1NCCCN1 F14817 [0,0,0,1,0,0|3,0,0]=4 310 B7R1.3 O=C1NCCCO1 30441 [0,0,0,1,0,0|2,0,0]=3 311 B7R1.3 O=C1OCCCO1 F20507 [0,0,0,1,0,0|2,0,0]=3 312 B7R1.3 O=S1OCCCO1 D90284 [0,0,0,1,0,0|3,0,0]=4 313 B7R1.3 O[C@@H]1CCCCO1 F19855 [0,0,0,1,0,0|1,0,2]=4 314 B7R1.4 CN1CCCC1=O D78116 [0,0,0,1,0,0|2,0,0]=3 315 B7R1.4 CN1CCCC1=S F16372 [0,0,0,1,0,0|2,1,0]=4 316 B7R1.4 CN1CCOC1=O 70761 [0,0,0,1,0,0|3,0,0]=4 317 B7R1.4 CN1N=CCC1=O O10424 [0,0,0,1,0,0|3,0,0]=4 318 B7R1.4 C[C@@H]1OCCC1=O O10840 [0,0,0,1,0,0|3,0,0]=4 319 B7R1.4 C[C@@H]1SCCC1=O AC7518 [0,0,0,1,0,0|3,0,0]=4 320 B7R1.4 C[C@H]1CCCC1=O 29606 [0,0,0,1,0,0|2,0,0]=3 321 B7R1.4 C[C@H]1CCOC1=O D70164 [0,0,0,1,0,0|3,0,0]=4 322 B7R1.4 NN1CCCC1=O 67417 [0,0,0,1,0,0|3,0,0]=4 323 B7R1.4 O=C1CCC[C@@H]1Cl F10995 [0,0,0,1,0,0|3,0,0]=4 324 B7R1.22 COC(=O)C1CC1 D78080 [0,0,0,1,0,0|1,0,0]=2 325 B7R1.22 COC(=O)[C@@H]1CN1 63227 [0,0,0,1,0,0|1,0,0]=2 326 B7R1.22 COC(=O)[C@@H]1CO1 A11057 [0,0,0,1,0,0|0,1,0]=2 327 B7R1.22 COC(=O)[C@@H]1CO1 AC2359 [0,0,0,1,0,0|0,1,0]=2 328 B7R1.22 COC(=O)[C@@H]1CO1 H11420 [0,0,0,1,0,0|0,1,0]=2 329 B7R1.22 NNC(=O)C1CC1 37331 [0,0,0,1,0,0|3,0,0]=4 330 B7R1.22 O=C(CBr)C1CC1 28934 [0,0,0,1,0,0|3,0,0]=4 331 B7R1.25 COC1(C)CNC1 37157 [0,0,0,1,0,0|2,0,1]=4 332 B4R0.1 C#CC(=O)O F10329 [2,0,0,0,0,0|0,0,2]=4 333 B4R0.1 C#CC(C)=O F52495 [2,0,0,0,0,0|0,0,2]=4 334 B4R0.1 C=C(C)CBr 29319 [2,0,0,0,0,0|2,0,0]=4 335 B4R0.1 C=C(C)CN 29496 [2,0,0,0,0,0|2,0,0]=4 336 B4R0.1 C=C(C)CO H10780 [2,0,0,0,0,0|1,1,0]=4 337 B4R0.1 CC(=O)CBr 76485 [2,0,0,0,0,0|1,0,0]=3 338 B4R0.1 CC(=O)CN 24448 [2,0,0,0,0,0|1,0,0]=3 339 B4R0.1 CC(=O)NBr 70825 [2,0,0,0,0,0|2,0,0]=4 340 B4R0.1 CC(=O)NN AB6005 [2,0,0,0,0,0|2,0,0]=4 341 B4R0.1 CC(=O)NO 78370 [2,0,0,0,0,0|1,1,0]=4 342 B4R0.1 CCB(O)O 33051 [2,0,0,0,0,0|1,0,1]=4 343 B4R0.1 CCC(=N)N 65202 [2,0,0,0,0,0|2,0,0]=4 344 B4R0.1 CCC(N)=O O12053 [2,0,0,0,0,0|1,0,0]=3 345 B4R0.1 CCC(N)=S AT14776 [2,0,0,0,0,0|1,1,0]=4 346 B4R0.1 CC[C@H](C)O 70716 [2,0,0,0,0,0|0,0,2]=4 347 B4R0.1 CC[C@H](C)O 70832 [2,0,0,0,0,0|0,0,2]=4 348 B4R0.1 CC[S@](=O)[O-] F16489 [2,0,0,0,0,0|1,0,1]=4 349 B4R0.1 CNC(=O)Cl D81983 [2,0,0,0,0,0|2,0,0]=4 350 B4R0.1 CNC(N)=O AC8061 [2,0,0,0,0,0|2,0,0]=4 351 B4R0.1 COC(=N)N F11253 [2,0,0,0,0,0|2,0,0]=4 352 B4R0.1 COC(=N)N F14927 [2,0,0,0,0,0|2,0,0]=4 353 B4R0.1 COC(=N)N I11503 [2,0,0,0,0,0|2,0,0]=4 354 B4R0.1 COC(N)=O D86342 [2,0,0,0,0,0|1,0,0]=3 355 B4R0.1 CSC(=N)N 20543 [2,0,0,0,0,0|2,0,0]=4 356 B4R0.1 CSC(=N)N E70432 [2,0,0,0,0,0|2,0,0]=4 357 B4R0.1 CSC(C)=O D82067 [2,0,0,0,0,0|0,0,0]=2 358 B4R0.1 NC(=O)CBr 35276 [2,0,0,0,0,0|2,0,0]=4 359 B4R0.1 NC(=O)CI 25452 [2,0,0,0,0,0|2,0,0]=4 360 B4R0.1 NC(=O)CO D77798 [2,0,0,0,0,0|1,1,0]=4 361 B4R0.1 NCC(=O)O D70890 [2,0,0,0,0,0|1,0,0]=3 362 B4R0.1 NCC(=O)O F21278 [2,0,0,0,0,0|1,0,0]=3 363 B4R0.1 NCC(=O)[O-] D70403 [2,0,0,0,0,0|1,0,1]=4 364 B4R0.1 NCC(=O)[O-] D77927 [2,0,0,0,0,0|1,0,1]=4 365 B4R0.1 NCC(=O)[O-] D84274 [2,0,0,0,0,0|1,0,1]=4 366 B4R0.1 NCC(=O)[O-] D95398 [2,0,0,0,0,0|1,0,1]=4 367 B4R0.1 NCC(N)=O 20652 [2,0,0,0,0,0|2,0,0]=4 368 B4R0.1 NCC(N)=O 58529 [2,0,0,0,0,0|2,0,0]=4 369 B4R0.1 O=C(Cl)CBr D87897 [2,0,0,0,0,0|2,0,0]=4 370 B4R0.1 O=C(Cl)SCl D89346 [2,0,0,0,0,0|2,0,0]=4 371 B4R0.1 O=C(O)CO D78078 [2,0,0,0,0,0|0,1,0]=3 372 B4R0.1 O=CC(=O)O D70821 [2,0,0,0,0,0|0,1,1]=4 373 B4R0.1 O=CC(=O)O F14188 [2,0,0,0,0,0|0,1,1]=4 374 B4R0.2 C#CCOC AT19953 [2,0,0,0,0,0|1,0,1]=4 375 B4R0.2 C=CCCC FD10489 [2,0,0,0,0,0|1,0,1]=4 376 B4R0.2 C=CCNC F21270 [2,0,0,0,0,0|1,0,1]=4 377 B4R0.2 C=CCOC D88491 [2,0,0,0,0,0|0,1,1]=4 378 B4R0.2 C=CCSC D88380 [2,0,0,0,0,0|0,0,1]=3 379 B4R0.2 CCCNC A10770 [2,0,0,0,0,0|1,0,1]=4 380 B4R0.2 CCNC=O F19558 [2,0,0,0,0,0|2,0,0]=4 381 B4R0.2 CCNCC D78025 [2,0,0,0,0,0|2,0,0]=4 382 B4R0.2 CCNCC D89842 [2,0,0,0,0,0|2,0,0]=4 383 B4R0.2 CCNCC D90318 [2,0,0,0,0,0|2,0,0]=4 384 B4R0.2 CCNOC D80678 [2,0,0,0,0,0|1,0,0]=3 385 B4R0.2 COCC#N 35354 [2,0,0,0,0,0|2,0,0]=4 386 B4R0.2 COCCBr P19803 [2,0,0,0,0,0|1,0,1]=4 387 B4R0.2 COCCN F14847 [2,0,0,0,0,0|1,0,1]=4 388 B4R0.2 CSCC#N D91408 [2,0,0,0,0,0|1,0,1]=4 389 B4R0.2 CSCCBr 79497 [2,0,0,0,0,0|1,0,1]=4 390 B4R0.2 CSCCO 28828 [2,0,0,0,0,0|0,0,1]=3 391 B4R0.2 CSCSC D88765 [2,0,0,0,0,0|0,1,0]=3 392 B4R0.2 CSSSC D90187 [2,0,0,0,0,0|1,1,0]=4 393 B4R0.2 C\C=C/CC D91891 [2,0,0,0,0,0|1,0,0]=3 394 B4R0.2 C\C=C\OC 28751 [2,0,0,0,0,0|0,0,1]=3 395 B6R0.2 CC(=O)NC(C)=O D97387 [1,1,0,0,0,0|2,0,0]=4 396 B6R0.2 CC(=O)NC(C)C N12028 [1,1,0,0,0,0|2,0,0]=4 397 B6R0.2 CC(=O)O[C@H](C)Br 39292 [1,1,0,0,0,0|2,0,0]=4 398 B6R0.2 CC(=O)SC(C)=O T70772 [1,1,0,0,0,0|2,0,0]=4 399 B6R0.2 CC(=O)[CH-]C(C)=O D78375 [1,1,0,0,0,0|1,0,1]=4 400 B6R0.2 CC(=O)[CH-]C(C)=O D82020 [1,1,0,0,0,0|1,0,1]=4 401 B6R0.2 CC(=O)[CH-]C(C)=O D82093 [1,1,0,0,0,0|1,0,1]=4 402 B6R0.2 CC(=O)[CH-]C(C)=O D82100 [1,1,0,0,0,0|1,0,1]=4 403 B6R0.2 CC(=O)[CH-]C(C)=O D88949 [1,1,0,0,0,0|1,0,1]=4 404 B6R0.2 CC(=O)\C=C(/C)[O-] E70001 [1,1,0,0,0,0|1,0,1]=4 405 B6R0.2 CC(=O)\C=C(\C)N A11050 [1,1,0,0,0,0|1,0,1]=4 406 B6R0.2 CC(=O)\C=C(\C)[O-] AC1284 [1,1,0,0,0,0|1,0,1]=4 407 B6R0.2 CC(=O)\C=C(\C)[O-] D70887 [1,1,0,0,0,0|1,0,1]=4 408 B6R0.2 CC(=O)\C=C(\C)[O-] D80380 [1,1,0,0,0,0|1,0,1]=4 409 B6R0.2 CC(=O)\C=C(\C)[O-] D91066 [1,1,0,0,0,0|1,0,1]=4 410 B6R0.2 CC(=O)\C=C(\C)[O-] D92375 [1,1,0,0,0,0|1,0,1]=4 411 B6R0.2 CC(=O)\C=C(\C)[O-] H10683 [1,1,0,0,0,0|1,0,1]=4 412 B6R0.2 CC(=O)\C=C(\C)[O-] H10696 [1,1,0,0,0,0|1,0,1]=4 413 B6R0.2 CC(=O)\C=C(\C)[O-] H11255 [1,1,0,0,0,0|1,0,1]=4 414 B6R0.2 CC(=O)\C=C(\C)[O-] H11309 [1,1,0,0,0,0|1,0,1]=4 415 B6R0.2 CC(=O)\C=C(\C)[O-] T70257 [1,1,0,0,0,0|1,0,1]=4 416 B6R0.2 CC(C)=CC(=O)O D78089 [1,1,0,0,0,0|1,0,1]=4 417 B6R0.2 CC(C)CC(=O)O D78213 [1,1,0,0,0,0|1,0,0]=3 418 B6R0.2 CN(C)CC(=O)Cl A50815 [1,1,0,0,0,0|2,0,0]=4 419 B6R0.2 CN(C)CC(=O)O 28781 [1,1,0,0,0,0|1,0,0]=3 420 B6R0.2 CN(C)CC(=O)O 73674 [1,1,0,0,0,0|1,0,0]=3 421 B6R0.2 C[C@H](Cl)CC(=O)Cl AC1766 [1,1,0,0,0,0|2,0,0]=4 422 B6R0.2 C[C@H](Cl)CC(=O)O D89206 [1,1,0,0,0,0|1,0,0]=3 423 B6R0.2 C[C@H](N)CC(=O)O 62356 [1,1,0,0,0,0|1,0,0]=3 424 B6R0.2 C[C@H](N)CC(=O)O 62357 [1,1,0,0,0,0|1,0,0]=3 425 B6R0.2 C[C@H](N)CC(=O)O 62358 [1,1,0,0,0,0|1,0,0]=3 426 B6R0.2 C[C@H](N)CC(=O)O 62359 [1,1,0,0,0,0|1,0,0]=3 427 B6R0.2 C[C@H](N)CC(=O)O 62363 [1,1,0,0,0,0|1,0,0]=3 428 B6R0.2 C[C@H](O)CC(=O)O D84191 [1,1,0,0,0,0|1,0,0]=3 429 B6R0.2 C[C@H](O)CC(=O)O O10175 [1,1,0,0,0,0|1,0,0]=3 430 B6R0.2 C[C@H](O)CC(=O)[O-] 23392 [1,1,0,0,0,0|1,0,1]=4 431 B6R0.2 C[C@H](O)CC(=O)[O-] H10236 [1,1,0,0,0,0|1,0,1]=4 432 B6R0.2 O=C(O)CC(=O)O AC8295 [1,1,0,0,0,0|2,0,0]=4 433 B6R0.3 CC(=O)[C@H](C)C#N 50820 [1,1,0,0,0,0|2,0,0]=4 434 B6R0.3 CCC(=O)C(=O)O O10846 [1,1,0,0,0,0|1,0,1]=4 435 B6R0.3 CC[C@H](Br)C(=O)Br D88666 [1,1,0,0,0,0|2,0,0]=4 436 B6R0.3 CC[C@H](Br)C(=O)Cl D89047 [1,1,0,0,0,0|2,0,0]=4 437 B6R0.3 CC[C@H](Br)C(=O)O P18633 [1,1,0,0,0,0|1,0,0]=3 438 B6R0.3 CC[C@H](Br)C(=O)O P18634 [1,1,0,0,0,0|1,0,0]=3 439 B6R0.3 CC[C@H](Br)C(N)=O F30757 [1,1,0,0,0,0|2,0,0]=4 440 B6R0.3 CC[C@H](C)C(=O)O 88657 [1,1,0,0,0,0|1,0,0]=3 441 B6R0.3 CC[C@H](C)C(=O)O 88663 [1,1,0,0,0,0|1,0,0]=3 442 B6R0.3 CC[C@H](Cl)C(=O)O D89205 [1,1,0,0,0,0|1,0,0]=3 443 B6R0.3 CC[C@H](N)C(=O)O 11781 [1,1,0,0,0,0|1,0,0]=3 444 B6R0.3 CC[C@H](N)C(=O)O 23105 [1,1,0,0,0,0|1,0,0]=3 445 B6R0.3 CC[C@H](N)C(=O)O 25309 [1,1,0,0,0,0|1,0,0]=3 446 B6R0.3 CC[C@H](N)C(=O)O 80046 [1,1,0,0,0,0|1,0,0]=3 447 B6R0.3 CC[C@H](N)C(N)=O F11533 [1,1,0,0,0,0|2,0,0]=4 448 B6R0.3 CC[C@H](O)C(=O)O 24676 [1,1,0,0,0,0|1,0,0]=3 449 B6R0.3 CC[C@H](O)C(=O)O A11368 [1,1,0,0,0,0|1,0,0]=3 450 B6R0.3 CC[C@H](O)C(=O)O D90822 [1,1,0,0,0,0|1,0,0]=3 451 B6R0.3 CC[C@H](O)C(=O)[O-] S10336 [1,1,0,0,0,0|1,0,1]=4 452 B6R0.3 CC[C@H](O)C(=O)[O-] S10400 [1,1,0,0,0,0|1,0,1]=4 453 B6R0.3 CNC(=O)C(=O)O W11373 [1,1,0,0,0,0|1,0,1]=4 454 B6R0.3 CN[C@@H](C)C(=O)O 28475 [1,1,0,0,0,0|1,0,0]=3 455 B6R0.3 CN[C@@H](C)C(=O)O FD21004 [1,1,0,0,0,0|1,0,0]=3 456 B6R0.3 CN[C@@H](C)C(=O)O FD21006 [1,1,0,0,0,0|1,0,0]=3 457 B6R0.3 CON(C)C(C)=O O12025 [1,1,0,0,0,0|1,1,0]=4 458 B6R0.3 CO[C@@H](C)C(=O)O 25435 [1,1,0,0,0,0|0,1,0]=3 459 B6R0.3 CO[C@@H](C)C(=O)O 77786 [1,1,0,0,0,0|0,1,0]=3 460 B6R0.3 CO[C@@H](C)C(=O)O CS1158 [1,1,0,0,0,0|0,1,0]=3 461 B6R0.3 C[C@@H](CBr)C(=O)O A10794 [1,1,0,0,0,0|2,0,0]=4 462 B6R0.3 C[C@@H](CN)C(=O)O 22851 [1,1,0,0,0,0|2,0,0]=4 463 B6R0.3 C[C@@H](CN)C(=O)O 52204 [1,1,0,0,0,0|2,0,0]=4 464 B6R0.3 C[C@@H](CS)C(=O)O D91461 [1,1,0,0,0,0|2,0,0]=4 465 B6R0.3 C\C=C(/C)C(=O)O D78012 [1,1,0,0,0,0|1,0,1]=4 466 B6R0.3 C\C=C(\C)C(=O)O 11732 [1,1,0,0,0,0|1,0,1]=4 467 B6R0.3 NC[C@H](N)C(=O)O 22838 [1,1,0,0,0,0|2,0,0]=4 468 B6R0.3 NC[C@H](N)C(=O)O 51944 [1,1,0,0,0,0|2,0,0]=4 469 B6R0.3 NC[C@H](N)C(=O)O 51945 [1,1,0,0,0,0|2,0,0]=4 470 B6R0.3 NC[C@H](N)C(=O)O FD1046 [1,1,0,0,0,0|2,0,0]=4 471 B6R0.3 NC[C@H](O)C(=O)O 50049 [1,1,0,0,0,0|2,0,0]=4 472 B6R0.3 NC[C@H](O)C(=O)O C10711 [1,1,0,0,0,0|2,0,0]=4 473 B6R0.3 N[C@@H](CCl)C(=O)O 77992 [1,1,0,0,0,0|2,0,0]=4 474 B6R0.3 N[C@@H](CCl)C(=O)O F11547 [1,1,0,0,0,0|2,0,0]=4 475 B6R0.3 N[C@@H](CCl)C(=O)O FD21123 [1,1,0,0,0,0|2,0,0]=4 476 B6R0.3 N[C@@H](CO)C(=O)O 29580 [1,1,0,0,0,0|2,0,0]=4 477 B6R0.3 N[C@@H](CO)C(=O)O 30744 [1,1,0,0,0,0|2,0,0]=4 478 B6R0.3 N[C@@H](CO)C(=O)O D70822 [1,1,0,0,0,0|2,0,0]=4 479 B6R0.3 N[C@@H](CS)C(=O)O 22868 [1,1,0,0,0,0|2,0,0]=4 480 B6R0.3 N[C@@H](CS)C(=O)O 24506 [1,1,0,0,0,0|2,0,0]=4 481 B6R0.3 N[C@@H](CS)C(=O)O 37900 [1,1,0,0,0,0|2,0,0]=4 482 B6R0.3 N[C@@H](CS)C(=O)O AC8040 [1,1,0,0,0,0|2,0,0]=4 483 B6R0.3 N[C@@H](CS)C(=O)O E72644 [1,1,0,0,0,0|2,0,0]=4 484 B6R0.3 N[C@@H](CS)C(=O)O FD21265 [1,1,0,0,0,0|2,0,0]=4 485 B6R0.3 N[C@@H](CS)C(=O)O FD21267 [1,1,0,0,0,0|2,0,0]=4 486 B6R0.3 N[C@@H](CS)C(=O)O FD21272 [1,1,0,0,0,0|2,0,0]=4 487 B6R0.3 N[C@@H](CS)C(=O)O FD3010 [1,1,0,0,0,0|2,0,0]=4 488 B6R0.3 O=C(O)[C@@H](Br)CBr O10565 [1,1,0,0,0,0|2,0,0]=4 489 B6R0.3 O=C(O)[C@@H](Br)CO AB10178 [1,1,0,0,0,0|2,0,0]=4 490 B6R0.3 O=C(O)[C@@H](Cl)CCl D89648 [1,1,0,0,0,0|2,0,0]=4 491 B6R0.3 O=C(O)[C@@H](O)CO A51166 [1,1,0,0,0,0|2,0,0]=4 492 B6R0.4 C#CCCC(=O)O 90045 [1,1,0,0,0,0|1,0,1]=4 493 B6R0.4 C#CCOC(C)=O 36884 [1,1,0,0,0,0|1,0,1]=4 494 B6R0.4 C=C(C)CNCC D95542 [1,1,0,0,0,0|2,0,0]=4 495 B6R0.4 C=CCCC(=O)O O12040 [1,1,0,0,0,0|1,0,1]=4 496 B6R0.4 CC(=O)CCCCl D77754 [1,1,0,0,0,0|1,0,0]=3 497 B6R0.4 CC(=O)CCCO 24602 [1,1,0,0,0,0|1,0,0]=3 498 B6R0.4 CC(=O)NCCN D70867 [1,1,0,0,0,0|2,0,0]=4 499 B6R0.4 CC(=O)NCCO FD10637 [1,1,0,0,0,0|2,0,0]=4 500 B6R0.4 CC(=O)NCCS AT13754 [1,1,0,0,0,0|2,0,0]=4 501 B6R0.4 CC(=O)OCCBr C10198 [1,1,0,0,0,0|2,0,0]=4 502 B6R0.4 CC(=O)OCCCl D88201 [1,1,0,0,0,0|2,0,0]=4 503 B6R0.4 CC(=O)OCCO D88371 [1,1,0,0,0,0|2,0,0]=4 504 B6R0.4 CCC#CC(=O)O D84135 [1,1,0,0,0,0|1,0,1]=4 505 B6R0.4 CCCCC(=O)[O-] F16484 [1,1,0,0,0,0|1,0,1]=4 506 B6R0.4 CCCCC(N)=O A10835 [1,1,0,0,0,0|2,0,0]=4 507 B6R0.4 CCCNC(C)=O D97464 [1,1,0,0,0,0|1,0,0]=3 508 B6R0.4 CCCOC(N)=O F16337 [1,1,0,0,0,0|2,0,0]=4 509 B6R0.4 CCCSC(C)=O D92148 [1,1,0,0,0,0|1,0,0]=3 510 B6R0.4 CCSCC(=O)O D95699 [1,1,0,0,0,0|0,0,0]=2 511 B6R0.4 CC\C=C\C(=O)O D72497 [1,1,0,0,0,0|1,0,1]=4 512 B6R0.4 CC\C=C\C(=O)O P17755 [1,1,0,0,0,0|1,0,1]=4 513 B6R0.4 CNCCC(=O)O 29150 [1,1,0,0,0,0|1,0,0]=3 514 B6R0.4 CNCCC(=O)O C76064 [1,1,0,0,0,0|1,0,0]=3 515 B6R0.4 COCCC(=O)O F14687 [1,1,0,0,0,0|0,1,0]=3 516 B6R0.4 CO\C=C\C(C)=O D78013 [1,1,0,0,0,0|0,1,1]=4 517 B6R0.4 CO\C=C\C(C)=O F50213 [1,1,0,0,0,0|0,1,1]=4 518 B6R0.4 CSCCC(=O)O D87669 [1,1,0,0,0,0|0,0,0]=2 519 B6R0.4 CSCCC(C)=O D91573 [1,1,0,0,0,0|0,0,0]=2 520 B6R0.4 CSCOC(C)=O D88428 [1,1,0,0,0,0|0,0,0]=2 521 B6R0.4 C\C=C\CC(=O)O D92067 [1,1,0,0,0,0|1,0,0]=3 522 B6R0.4 N#CCCC(=O)O 81998 [1,1,0,0,0,0|1,0,1]=4 523 B6R0.4 NCCCC(=O)O D70585 [1,1,0,0,0,0|1,0,0]=3 524 B6R0.4 O=C(Cl)CCCBr P19996 [1,1,0,0,0,0|2,0,0]=4 525 B6R0.4 O=C(O)C#CCO 25830 [1,1,0,0,0,0|1,0,1]=4 526 B6R0.4 O=C(O)CCCBr 20498 [1,1,0,0,0,0|1,0,0]=3 527 B6R0.4 O=C(O)CCCCl F19286 [1,1,0,0,0,0|1,0,0]=3 528 B6R0.4 O=C(O)CCCS F20547 [1,1,0,0,0,0|1,0,0]=3 529 B6R0.4 O=C(O)\C=C\CBr 84952 [1,1,0,0,0,0|1,0,1]=4 530 B6R0.4 O=CNCC(=O)O AC8948 [1,1,0,0,0,0|1,0,1]=4 531 B6R0.6 CCC\C=C\CO D78301 [1,1,0,0,0,0|2,0,0]=4 532 B6R0.6 CCNCCOC H11999 [1,1,0,0,0,0|1,0,1]=4 533 B6R0.6 COCCCCBr F13727 [1,1,0,0,0,0|1,0,1]=4 534 B6R0.6 COCCCCCl 28715 [1,1,0,0,0,0|1,0,1]=4 535 B6R0.6 COCCCCO D78159 [1,1,0,0,0,0|1,0,1]=4 536 B6R0.6 COCCOCCl H11303 [1,1,0,0,0,0|0,1,1]=4 537 B6R0.6 COCOCOC 75328 [1,1,0,0,0,0|0,1,1]=4 538 B6R0.8 CCS(=O)(=O)OC A10853 [1,1,0,0,0,0|1,0,0]=3 539 B6R0.9 CCN(C=O)CC A10832 [1,1,0,0,0,0|2,0,0]=4 540 B6R0.9 CCN(CC)N=O F14922 [1,1,0,0,0,0|2,0,0]=4 541 B6R0.9 COC(C=O)OC D70286 [1,1,0,0,0,0|0,1,1]=4 542 B8R0.2 COC(=O)[C@@H](C)C(C)=O AB7549 [0,2,0,0,0,0|1,0,0]=3 543 B8R0.2 COC(=O)[C@@H](Cl)C(C)=O 29073 [0,2,0,0,0,0|1,0,0]=3 544 B8R0.2 COC(=O)[C@@H](N)C(C)C 28580 [0,2,0,0,0,0|1,0,0]=3 545 B8R0.2 COC(=O)[C@@H](N)C(C)C A11398 [0,2,0,0,0,0|1,0,0]=3 546 B8R0.2 COC(=O)[C@@H](N)C(C)C I10617 [0,2,0,0,0,0|1,0,0]=3 547 B8R0.2 COC(=O)[C@@H](N)[C@@H](C)O 73270 [0,2,0,0,0,0|1,0,0]=3 548 B8R0.2 COC(=O)[C@@H](N)[C@@H](C)O F11506 [0,2,0,0,0,0|1,0,0]=3 549 B8R0.2 COC(=O)[C@@H](N)[C@H](C)O C76545 [0,2,0,0,0,0|1,0,0]=3 550 B8R0.2 COC(=O)[C@@H](N)[C@H](C)O F14482 [0,2,0,0,0,0|1,0,0]=3 551 B8R0.5 CC(C)OC(=O)CC#N D97852 [0,2,0,0,0,0|2,0,0]=4 552 B8R0.5 CC(C)OC(=O)OCCl D77787 [0,2,0,0,0,0|2,0,0]=4 553 B8R0.5 CCOC(=O)C=C(C)C O11780 [0,2,0,0,0,0|1,0,1]=4 554 B8R0.5 CCOC(=O)CC(=N)N AR2171 [0,2,0,0,0,0|2,0,0]=4 555 B8R0.5 CCOC(=O)CC(=O)Cl S10339 [0,2,0,0,0,0|2,0,0]=4 556 B8R0.5 CCOC(=O)CC(=O)O F20358 [0,2,0,0,0,0|2,0,0]=4 557 B8R0.5 CCOC(=O)CC(=O)[O-] 28442 [0,2,0,0,0,0|2,0,0]=4 558 B8R0.5 CCOC(=O)CC(N)=O 33127 [0,2,0,0,0,0|2,0,0]=4 559 B8R0.5 CCOC(=O)CC(N)=S F20893 [0,2,0,0,0,0|2,0,0]=4 560 B8R0.5 CCOC(=O)CN(C)C D78232 [0,2,0,0,0,0|1,0,0]=3 561 B8R0.5 CCOC(=O)C[C@H](C)Br 29510 [0,2,0,0,0,0|1,0,0]=3 562 B8R0.5 CCOC(=O)C[C@H](C)N A11039 [0,2,0,0,0,0|1,0,0]=3 563 B8R0.5 CCOC(=O)C[C@H](C)N AC9275 [0,2,0,0,0,0|1,0,0]=3 564 B8R0.5 CCOC(=O)C[C@H](C)O D70263 [0,2,0,0,0,0|1,0,0]=3 565 B8R0.5 CCOC(=O)C[C@H](C)O F16431 [0,2,0,0,0,0|1,0,0]=3 566 B8R0.5 CCOC(=O)C[C@H](C)O SC1027 [0,2,0,0,0,0|1,0,0]=3 567 B8R0.5 CCOC(=O)C[N+](=O)[O-] 76581 [0,2,0,0,0,0|2,0,0]=4 568 B8R0.5 CCOC(=O)NC(C)=O W18296 [0,2,0,0,0,0|2,0,0]=4 569 B8R0.5 CCOC(=O)O[C@H](C)Cl AC7896 [0,2,0,0,0,0|2,0,0]=4 570 B8R0.5 CCOC(=O)\C=C(\C)I AC5957 [0,2,0,0,0,0|1,0,1]=4 571 B8R0.5 CCOC(=O)\C=C(\C)N A11031 [0,2,0,0,0,0|1,0,1]=4 572 B8R0.5 CCOC(=O)\C=C(\C)N AB1419 [0,2,0,0,0,0|1,0,1]=4 573 B8R0.19 CCC(=O)CC(=O)CC O11824 [0,2,0,0,0,0|2,0,0]=4 574 B8R0.19 CCC(=O)CC(=O)OC AC7866 [0,2,0,0,0,0|1,0,0]=3 575 B8R0.19 CN\C(C)=C\C(=O)OC C12462 [0,2,0,0,0,0|1,0,1]=4 576 B8R0.19 COC(=O)CC(=O)CCl S12341 [0,2,0,0,0,0|1,0,0]=3 577 B8R0.19 COC(=O)CC(=O)OC D72530 [0,2,0,0,0,0|0,1,0]=3 578 B8R0.19 COC(=O)OC(=O)OC D95912 [0,2,0,0,0,0|0,1,1]=4 579 B8R0.23 CC(=O)C(=O)CC(C)C D84272 [0,2,0,0,0,0|2,0,0]=4 580 B8R0.23 CC(=O)CC(=O)C(C)C 76315 [0,2,0,0,0,0|2,0,0]=4 581 B8R0.24 COC(=O)CC(C)(C)C D95626 [0,2,0,0,0,0|1,0,0]=3 582 B8R0.24 COC(=O)CS(=O)(=O)Cl 30553 [0,2,0,0,0,0|1,0,1]=4 583 B8R0.24 COC(=O)CS(=O)(=O)[O-] 32395 [0,2,0,0,0,0|1,0,1]=4 584 B8R0.24 COC(=O)CS(C)(=O)=O AC8028 [0,2,0,0,0,0|0,0,1]=3 585 B8R0.1 C#CCCC(=O)OCC 90044 [0,2,0,0,0,0|1,0,1]=4 586 B8R0.1 C=CCCC(=O)OCC H10612 [0,2,0,0,0,0|1,0,1]=4 587 B8R0.1 C=CCOC(=O)CC#N D74895 [0,2,0,0,0,0|2,0,0]=4 588 B8R0.1 CCC#CC(=O)OCC AB21618 [0,2,0,0,0,0|1,0,1]=4 589 B8R0.1 CCOC(=O)CCCBr F11167 [0,2,0,0,0,0|1,0,0]=3 590 B8R0.1 CCOC(=O)CCCI 74907 [0,2,0,0,0,0|1,0,0]=3 591 B8R0.1 CCOC(=O)CCCN 20516 [0,2,0,0,0,0|1,0,0]=3 592 B8R0.1 CCOC(=O)CCNC 30981 [0,2,0,0,0,0|1,0,0]=3 593 B8R0.1 CCOC(=O)CCOC D91424 [0,2,0,0,0,0|0,1,0]=3 594 B8R0.1 CCOC(=O)CCSC D90571 [0,2,0,0,0,0|0,0,0]=2 595 B8R0.1 CCOC(=O)CN=C=O AC9274 [0,2,0,0,0,0|1,0,1]=4 596 B8R0.1 CCOC(=O)CN=C=S D91182 [0,2,0,0,0,0|1,0,1]=4 597 B8R0.1 CCOC(=O)CNC=O FD21624 [0,2,0,0,0,0|1,0,1]=4 598 B8R0.1 CCOC(=O)NCCCl 61494 [0,2,0,0,0,0|2,0,0]=4 599 B8R0.1 CCOC(=O)\C=C\CBr 12202 [0,2,0,0,0,0|1,0,1]=4 600 B8R0.1 CCOCC(=O)OCC D81905 [0,2,0,0,0,0|0,1,0]=3 601 B8R0.3 CCCC(=O)N(C)OC F19920 [0,2,0,0,0,0|1,0,0]=3 602 B8R0.3 CCC[C@H](C)C(=O)OC D92993 [0,2,0,0,0,0|1,0,0]=3 603 B8R0.3 CCC[C@H](N)C(=O)OC 64049 [0,2,0,0,0,0|1,0,0]=3 604 B8R0.3 CCC[C@H](N)C(=O)OC D83467 [0,2,0,0,0,0|1,0,0]=3 605 B8R0.3 CCOC(=O)C(=O)CC RB3244 [0,2,0,0,0,0|1,0,1]=4 606 B8R0.3 CCOC(=O)C(=O)NC W11374 [0,2,0,0,0,0|1,0,1]=4 607 B8R0.3 CCOC(=O)[C@@H](Br)CBr AB2839 [0,2,0,0,0,0|2,0,0]=4 608 B8R0.3 CCOC(=O)[C@@H](Br)CC D70575 [0,2,0,0,0,0|1,0,0]=3 609 B8R0.3 CCOC(=O)[C@@H](C)C=O O11759 [0,2,0,0,0,0|2,0,0]=4 610 B8R0.3 CCOC(=O)[C@@H](Cl)C=O 52355 [0,2,0,0,0,0|2,0,0]=4 611 B8R0.3 CCOC(=O)[C@@H](N)CC 29271 [0,2,0,0,0,0|1,0,0]=3 612 B8R0.3 CCOC(=O)[C@@H](N)CC 90200 [0,2,0,0,0,0|1,0,0]=3 613 B8R0.3 CCOC(=O)[C@@H](N)CC D84487 [0,2,0,0,0,0|1,0,0]=3 614 B8R0.3 CCOC(=O)[C@@H](N)CO FD3048 [0,2,0,0,0,0|2,0,0]=4 615 B8R0.3 CCOC(=O)[C@@H](N)CO FD3050 [0,2,0,0,0,0|2,0,0]=4 616 B8R0.3 CCOC(=O)[C@@H](N)CO FD3052 [0,2,0,0,0,0|2,0,0]=4 617 B8R0.3 CCOC(=O)[C@@H](N)CS AT20237 [0,2,0,0,0,0|2,0,0]=4 618 B8R0.3 CCOC(=O)[C@@H](N)CS D70639 [0,2,0,0,0,0|2,0,0]=4 619 B8R0.3 CCOC(=O)[C@H](C)C#N 23129 [0,2,0,0,0,0|2,0,0]=4 620 B8R0.3 COC(=O)[C@@H](Br)CCBr 61732 [0,2,0,0,0,0|1,0,0]=3 621 B8R0.3 COC(=O)[C@@H](C)CCCl D89391 [0,2,0,0,0,0|1,0,0]=3 622 B8R0.3 COC[C@H](Br)C(=O)OC A10668 [0,2,0,0,0,0|0,1,0]=3 623 B8R0.3 C\C=C(/C)C(=O)OCC D94746 [0,2,0,0,0,0|1,0,1]=4 624 B8R0.6 C#CCCCC(=O)OC C90747 [0,2,0,0,0,0|1,0,0]=3 625 B8R0.6 C=CCCCC(=O)OC H11902 [0,2,0,0,0,0|1,0,0]=3 626 B8R0.6 CCCCNC(=O)CC D88679 [0,2,0,0,0,0|2,0,0]=4 627 B8R0.6 CCC\C=C\C(=O)OC 28979 [0,2,0,0,0,0|1,0,0]=3 628 B8R0.6 CCC\C=C\C(=O)OC AC7684 [0,2,0,0,0,0|1,0,0]=3 629 B8R0.6 CCNCCC(=O)OC 31591 [0,2,0,0,0,0|1,0,0]=3 630 B8R0.6 CC\C=C\CC(=O)OC D93382 [0,2,0,0,0,0|1,0,0]=3 631 B8R0.6 CNCCCC(=O)OC AB9747 [0,2,0,0,0,0|1,0,0]=3 632 B8R0.6 COC(=O)CCCC#N 32622 [0,2,0,0,0,0|1,0,0]=3 633 B8R0.6 COC(=O)CCCCBr 76669 [0,2,0,0,0,0|1,0,0]=3 634 B8R0.6 COC(=O)CCCCCl D75917 [0,2,0,0,0,0|1,0,0]=3 635 B8R0.6 COC(=O)CCCCN 76218 [0,2,0,0,0,0|1,0,0]=3 636 B8R0.6 COC(=O)COCCCl 39408 [0,2,0,0,0,0|0,1,0]=3 637 B8R0.6 COCCCC(=O)OC F14920 [0,2,0,0,0,0|0,1,0]=3 638 B8R0.6 C\C=C\C=C\C(=O)OC H10763 [0,2,0,0,0,0|1,0,1]=4 639 B8R0.8 CCCCC(=O)C(C)C D91376 [0,2,0,0,0,0|2,0,0]=4 640 B8R0.8 CCCOC(=O)[C@H](C)O D91251 [0,2,0,0,0,0|2,0,0]=4 641 B8R0.9 CCC(=O)NCC(C)C AC2518 [0,2,0,0,0,0|2,0,0]=4 642 B8R0.9 COC(=O)CCC(=O)Cl S11982 [0,2,0,0,0,0|1,0,1]=4 643 B8R0.9 COC(=O)CCC(=O)O 73736 [0,2,0,0,0,0|1,0,1]=4 644 B8R0.9 COC(=O)CCC(C)=O H11992 [0,2,0,0,0,0|1,0,0]=3 645 B8R0.9 COC(=O)CCC(N)=O D92260 [0,2,0,0,0,0|1,0,1]=4 646 B8R0.9 COC(=O)CCN(C)C 32618 [0,2,0,0,0,0|1,0,0]=3 647 B8R0.9 COC(=O)CC[S@](=O)[O-] F16696 [0,2,0,0,0,0|1,0,1]=4 648 B8R0.9 COC(=O)NCC(=O)O S10575 [0,2,0,0,0,0|2,0,0]=4 649 B8R0.13 CC[C@](C)(N)C(=O)OC H10174 [0,2,0,0,0,0|1,0,0]=3 650 B8R0.13 COC(=O)C(C)(C)C#N O11874 [0,2,0,0,0,0|2,0,0]=4 651 B8R0.13 COC(=O)C(C)(C)CN 30904 [0,2,0,0,0,0|2,0,0]=4 652 B8R0.13 COC(=O)C(C)(C)CO AB7536 [0,2,0,0,0,0|2,0,0]=4 653 B8R0.13 COC(=O)C(Cl)(Cl)OC F12542 [0,2,0,0,0,0|0,1,0]=3 654 B8R0.20 COC(=O)C(CBr)CBr 64019 [0,2,0,0,0,0|2,0,0]=4 655 B8R0.20 COC(=O)C(OC)OC 39412 [0,2,0,0,0,0|0,1,0]=3 656 B6R1.2 CC1=NCCC1 35340 [1,0,0,1,0,0|2,0,0]=4 657 B6R1.2 O=C1C=CCC1 23169 [1,0,0,1,0,0|1,0,1]=4 658 B6R1.2 O=C1C=CCO1 20453 [1,0,0,1,0,0|1,0,1]=4 659 B6R1.2 O=C1CC=CC1 68366 [1,0,0,1,0,0|1,0,1]=4 660 B6R1.2 O=C1CCCN1 D95709 [1,0,0,1,0,0|2,0,0]=4 661 B6R1.2 O=C1CCCN1 D96808 [1,0,0,1,0,0|2,0,0]=4 662 B6R1.2 O=C1CCNC1 65410 [1,0,0,1,0,0|1,0,0]=3 663 B6R1.2 O=C1CCNN1 F15485 [1,0,0,1,0,0|2,0,0]=4 664 B6R1.2 O=C1CCOC1 28102 [1,0,0,1,0,0|0,1,0]=3 665 B6R1.2 O=C1CCSC1 37995 [1,0,0,1,0,0|0,0,0]=2 666 B6R1.2 O=C1NCCO1 C93484 [1,0,0,1,0,0|2,0,0]=4 667 B6R1.2 O=C1OCCO1 D72525 [1,0,0,1,0,0|2,0,0]=4 668 B6R1.2 O=S1CCCC1 D92307 [1,0,0,1,0,0|2,0,0]=4 669 B6R1.2 O[C@H]1CCSC1 W10543 [1,0,0,1,0,0|0,0,2]=4 670 B6R1.5 NC1CC(=O)C1 33403 [1,0,0,1,0,0|2,0,0]=4 671 B6R1.5 O=C1CC(Br)C1 38627 [1,0,0,1,0,0|2,0,0]=4 672 B6R1.11 CC(=O)C1CC1 79965 [1,0,0,1,0,0|1,0,0]=3 673 B6R1.11 NC(=O)C1CC1 R10019 [1,0,0,1,0,0|2,0,0]=4 674 B6R1.11 O=C(Cl)C1CC1 D78023 [1,0,0,1,0,0|2,0,0]=4 675 B6R1.11 O=C(O)C1CC1 44496 [1,0,0,1,0,0|1,0,0]=3 676 B6R1.11 O=C([O-])[C@@H]1CO1 RB3380 [1,0,0,1,0,0|0,1,1]=4 677 B6R1.1 C1=CCNCC1 37471 [1,0,0,1,0,0|2,0,0]=4 678 B6R1.1 C1=CCNCC1 AB7774 [1,0,0,1,0,0|2,0,0]=4 679 B6R1.1 C1=CCOCC1 37905 [1,0,0,1,0,0|1,1,0]=4 680 B6R1.1 C1=COCCC1 D78128 [1,0,0,1,0,0|1,0,1]=4 681 B6R1.1 C1CCONC1 72394 [1,0,0,1,0,0|2,0,0]=4 682 B6R1.1 C1CCSCC1 D78391 [1,0,0,1,0,0|1,0,1]=4 683 B6R1.1 C1COCCN1 D70343 [1,0,0,1,0,0|1,0,1]=4 684 B6R1.1 C1COCCN1 D95446 [1,0,0,1,0,0|1,0,1]=4 685 B6R1.1 C1COCCN1 F14226 [1,0,0,1,0,0|1,0,1]=4 686 B6R1.1 C1CSCCN1 P10015 [1,0,0,1,0,0|1,0,1]=4 687 B6R1.1 C1CSCCO1 D87969 [1,0,0,1,0,0|0,0,1]=3 688 B6R1.1 C1CSCSC1 S10678 [1,0,0,1,0,0|2,0,0]=4 689 B6R1.6 CNC1COC1 32882 [1,0,0,1,0,0|1,0,1]=4 690 B6R1.6 COC1CNC1 34638 [1,0,0,1,0,0|1,0,1]=4 691 B6R1.6 COC1CNC1 63504 [1,0,0,1,0,0|1,0,1]=4 692 B8R1.1 C=C[C@@H]1COC(=O)O1 D92787 [0,1,0,1,0,0|1,0,1]=4 693 B8R1.1 CC[C@H]1CCC(=O)O1 AC2069 [0,1,0,1,0,0|2,0,0]=4 694 B8R1.1 O=C1C=C(CBr)CO1 AC1838 [0,1,0,1,0,0|1,0,1]=4 695 B8R1.1 O=C1OC[C@H](CO)O1 S12081 [0,1,0,1,0,0|2,0,0]=4 696 B8R1.4 CC1=CC(=O)CCC1 S10448 [0,1,0,1,0,0|2,0,0]=4 697 B8R1.4 CN1CCCC(=O)C1 25967 [0,1,0,1,0,0|2,0,0]=4 698 B8R1.4 CN1CCNC(=O)C1 23552 [0,1,0,1,0,0|2,0,0]=4 699 B8R1.4 CN1CCOC(=O)C1 70849 [0,1,0,1,0,0|1,0,0]=3 700 B8R1.4 C[C@H]1CC(=O)CCN1 55931 [0,1,0,1,0,0|2,0,0]=4 701 B8R1.4 C[C@H]1CCCC(=O)C1 33413 [0,1,0,1,0,0|2,0,0]=4 702 B8R1.4 C[C@H]1CCCC(=O)N1 P10077 [0,1,0,1,0,0|2,0,0]=4 703 B8R1.4 C[C@H]1CCCC(=O)O1 D90945 [0,1,0,1,0,0|1,0,0]=3 704 B8R1.4 C[C@H]1COCC(=O)N1 88852 [0,1,0,1,0,0|1,1,0]=4 705 B8R1.4 C[C@H]1COCC(=O)N1 88853 [0,1,0,1,0,0|1,1,0]=4 706 B8R1.4 N[C@H]1CCNC(=O)C1 28187 [0,1,0,1,0,0|2,0,0]=4 707 B8R1.4 N[C@H]1CCNC(=O)C1 62308 [0,1,0,1,0,0|2,0,0]=4 708 B8R1.4 O=C1CCCC(=O)C1 70018 [0,1,0,1,0,0|2,0,0]=4 709 B8R1.4 O=C1CCNC(=O)C1 65248 [0,1,0,1,0,0|2,0,0]=4 710 B8R1.4 O=C1COCC(=O)O1 D90041 [0,1,0,1,0,0|0,1,1]=4 711 B8R1.4 O=C1CSCC(=O)C1 P10366 [0,1,0,1,0,0|1,0,1]=4 712 B8R1.4 O=C1CSCC(=O)O1 H10798 [0,1,0,1,0,0|0,0,1]=3 713 B8R1.4 O=C1C[C@@H](O)CCN1 68726 [0,1,0,1,0,0|2,0,0]=4 714 B8R1.18 CC1=C(C)OC(=O)O1 28609 [0,1,0,1,0,0|2,0,0]=4 715 B8R1.18 CC1=CC(=O)O[C@@H]1O 24560 [0,1,0,1,0,0|1,0,1]=4 716 B8R1.18 CC1=NN(C)C(=O)C1 F10825 [0,1,0,1,0,0|2,0,0]=4 717 B8R1.18 C[C@H]1CC(=O)OC1=O C10641 [0,1,0,1,0,0|1,0,1]=4 718 B8R1.51 CC1(C)CNC(=O)C1 30628 [0,1,0,1,0,0|2,0,0]=4 719 B8R1.2 O=CC1=CCCOC1 35550 [0,1,0,1,0,0|1,1,0]=4 720 B8R1.3 CC1CCC(=O)CC1 P20542 [0,1,0,1,0,0|2,0,0]=4 721 B8R1.3 CN1CCC(=O)CC1 67677 [0,1,0,1,0,0|2,0,0]=4 722 B8R1.3 NC1CCC(=O)CC1 24439 [0,1,0,1,0,0|2,0,0]=4 723 B8R1.3 N[C@H]1CCC(=O)NC1 P10247 [0,1,0,1,0,0|2,0,0]=4 724 B8R1.3 O=C1CCC(O)CC1 24546 [0,1,0,1,0,0|2,0,0]=4 725 B8R1.3 O=C1CC[C@H](O)CN1 62216 [0,1,0,1,0,0|2,0,0]=4 726 B8R1.3 O=C1CC[C@H](O)CN1 62217 [0,1,0,1,0,0|2,0,0]=4 727 B8R1.3 O=C1COC(=O)CO1 F20408 [0,1,0,1,0,0|0,1,1]=4 728 B8R1.5 CN1CCCNC1=O F13277 [0,1,0,1,0,0|2,0,0]=4 729 B8R1.5 CN1CCNCC1=O 26900 [0,1,0,1,0,0|2,0,0]=4 730 B8R1.5 CN1CCNCC1=O 37505 [0,1,0,1,0,0|2,0,0]=4 731 B8R1.5 C[C@@H]1NCCNC1=O 20377 [0,1,0,1,0,0|2,0,0]=4 732 B8R1.5 C[C@@H]1NCCNC1=O 20378 [0,1,0,1,0,0|2,0,0]=4 733 B8R1.5 C[C@@H]1NCCNC1=O F31149 [0,1,0,1,0,0|2,0,0]=4 734 B8R1.5 C[C@H]1CCCNC1=O P10093 [0,1,0,1,0,0|2,0,0]=4 735 B8R1.5 C[C@H]1CNCCC1=O 63757 [0,1,0,1,0,0|2,0,0]=4 736 B8R1.5 C[C@H]1CNCCC1=O 67436 [0,1,0,1,0,0|2,0,0]=4 737 B8R1.5 N[C@H]1CCCNC1=O 23329 [0,1,0,1,0,0|2,0,0]=4 738 B8R1.5 N[C@H]1CCCNC1=O 27952 [0,1,0,1,0,0|2,0,0]=4 739 B8R1.5 N[C@H]1CCCNC1=O 51547 [0,1,0,1,0,0|2,0,0]=4 740 B8R1.5 O=C1CCCCC1=O 57324 [0,1,0,1,0,0|2,0,0]=4 741 B8R1.5 O=C1CCCC[C@@H]1Br 67635 [0,1,0,1,0,0|2,0,0]=4 742 B8R1.5 O=C1CCCC[C@@H]1Cl AC1582 [0,1,0,1,0,0|2,0,0]=4 743 B8R1.5 O=C1CCCC[C@@H]1F W17462 [0,1,0,1,0,0|2,0,0]=4 744 B8R1.22 C=C1OCCCCO1 A10906 [0,1,0,1,0,0|2,0,0]=4 745 B8R1.22 O=C1C=CCCCC1 S10329 [0,1,0,1,0,0|2,0,0]=4 746 B8R1.22 O=C1CCCCCN1 D70254 [0,1,0,1,0,0|2,0,0]=4 747 B8R1.22 O=C1CCCCCO1 D70255 [0,1,0,1,0,0|1,0,0]=3 748 B8R1.22 O=C1CCCNCC1 VT1100 [0,1,0,1,0,0|2,0,0]=4 749 B8R1.22 O=C1CCNCCN1 23498 [0,1,0,1,0,0|2,0,0]=4 750 B8R1.22 O=C1CCOCCN1 F13212 [0,1,0,1,0,0|1,1,0]=4 751 B8R1.22 O=C1CCSCCN1 W16383 [0,1,0,1,0,0|1,0,0]=3 752 B8R1.22 O=C1CNCCCN1 71619 [0,1,0,1,0,0|2,0,0]=4 753 B8R1.22 O=C1CNCCCN1 86465 [0,1,0,1,0,0|2,0,0]=4 754 B8R1.38 COC(=O)C1CCC1 TD1247 [0,1,0,1,0,0|1,0,0]=3 755 B8R1.38 COC(=O)C1CNC1 27444 [0,1,0,1,0,0|1,0,0]=3 756 B8R1.38 COC(=O)[C@@H]1CCN1 63809 [0,1,0,1,0,0|1,0,0]=3 757 B8R1.38 COC(=O)[C@@H]1CCN1 66102 [0,1,0,1,0,0|1,0,0]=3 758 B8R1.50 CN1C(=O)CC[C@@H]1O 33572 [0,1,0,1,0,0|2,0,0]=4 759 B8R1.50 CN1C(=O)CSC1=O 30627 [0,1,0,1,0,0|1,0,1]=4 760 B8R1.50 CN1C(=O)CSC1=S P15376 [0,1,0,1,0,0|1,0,1]=4 761 B8R1.50 CN1CC[C@H](N)C1=O 51273 [0,1,0,1,0,0|2,0,0]=4 762 B8R1.50 C[C@H]1CCC(=O)N1C D86499 [0,1,0,1,0,0|2,0,0]=4 763 B8R1.50 C[C@H]1CCN(C)C1=O F18318 [0,1,0,1,0,0|2,0,0]=4 764 B8R1.50 O=C1COC(=O)[C@H]1Cl D89461 [0,1,0,1,0,0|2,0,0]=4 765 B8R1.50 O=C1OC[C@H](O)[C@@H]1O S11960 [0,1,0,1,0,0|2,0,0]=4 766 B8R1.19 CC1(C)CCCC1=O F16056 [0,1,0,1,0,0|2,0,0]=4 767 B8R1.37 CCOC(=N)C1CC1 AC2329 [0,1,0,1,0,0|2,0,0]=4 768 B8R1.37 CCOC(=O)C1CC1 FD10459 [0,1,0,1,0,0|1,0,0]=3 769 B8R1.37 CCOC(=O)[C@@H]1CO1 F30214 [0,1,0,1,0,0|0,1,0]=3 770 B8R1.8 CSCC1=CC=CO1 D90650 [0,1,0,1,0,0|1,0,1]=4 771 B8R1.11 CCN1CCCC1=O A10865 [0,1,0,1,0,0|2,0,0]=4 772 B8R1.11 CC[C@H]1CCCC1=O D83898 [0,1,0,1,0,0|2,0,0]=4 773 B8R1.11 N#C[C@H]1CSCC1=O P10054 [0,1,0,1,0,0|1,0,1]=4 774 B8R1.39 COC(=O)C1(Br)CC1 25216 [0,1,0,1,0,0|1,0,0]=3 775 B8R1.39 COC(=O)C1(N)CC1 30390 [0,1,0,1,0,0|1,0,0]=3 776 B8R1.39 COC(=O)C1(N)CC1 83405 [0,1,0,1,0,0|1,0,0]=3 777 B8R1.39 COC(=O)C1(O)CC1 TD8151 [0,1,0,1,0,0|1,0,0]=3 778 B8R1.39 COC(=O)[C@]1(C)CO1 D76861 [0,1,0,1,0,0|0,1,0]=3 779 B8R1.72 O=S1(=O)CCCCO1 36714 [0,1,0,1,0,0|2,0,0]=4