0 B5R0.1 C(=O)CC(C)O CDS019977 [0,0,0,0,0,0|0,0,2]=2 1 B5R0.1 C(=O)NC(C)C S378380 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.1 C=C(C)CSC S866024 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.1 CC(=O)CCN OTV000740 [0,0,0,0,0,0|1,0,2]=3 4 B5R0.1 CC(Br)CC#N CDS003547 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.1 CC(C)C=NO S388378 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.1 CC(C)CCCl S564524 [0,0,0,0,0,0|2,0,0]=2 7 B5R0.1 CC(O)CNN CBR01627 [0,0,0,0,0,0|2,0,0]=2 8 B5R0.1 CN(C)CCBr PH011840 [0,0,0,0,0,0|3,0,0]=3 9 B5R0.1 CN(C)CCO S573124 [0,0,0,0,0,0|2,0,0]=2 10 B5R0.1 CNCC(=O)C CBR02406 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.1 CNCC(C)C CDS000422 [0,0,0,0,0,0|3,0,0]=3 12 B5R0.1 COC[C@@H](C)N CDS023796 [0,0,0,0,0,0|3,0,0]=3 13 B5R0.1 COC[C@H](C)N CDS001149 [0,0,0,0,0,0|3,0,0]=3 14 B5R0.1 N=C(N)CCO PH014361 [0,0,0,0,0,0|2,0,1]=3 15 B5R0.1 NCCC(=O)N CDS000027 [0,0,0,0,0,0|2,0,2]=4 16 B5R0.1 O=C(O)C[Hg]Cl S881910 [0,0,0,0,0,0|3,0,1]=4 17 B4R0.1 C#CC(C)N CDS010388 [1,0,0,0,0,0|1,0,2]=4 18 B4R0.1 C=C(C)CN CDS003053 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 CC(=O)CN CDS020585 [1,0,0,0,0,0|1,0,2]=4 20 B4R0.1 CC(C)NN CDS002505 [1,0,0,0,0,0|3,0,0]=4 21 B4R0.1 CC(C)NN CDS002842 [1,0,0,0,0,0|3,0,0]=4 22 B4R0.1 CCB(O)O CDS003542 [1,0,0,0,0,0|2,0,0]=3 23 B4R0.1 CCC(=N)N CBR01339 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.1 CCC(=O)[O-] CDS000543 [1,0,0,0,0,0|1,0,2]=4 25 B4R0.1 CCC(=S)N CDS000328 [1,0,0,0,0,0|1,1,1]=4 26 B4R0.1 CSC(=O)C CDS001513 [1,0,0,0,0,0|1,0,2]=4 27 B4R0.1 NCC(F)F CDS002768 [1,0,0,0,0,0|3,0,0]=4 28 B4R0.1 O=C(O)CS CDS000504 [1,0,0,0,0,0|1,1,1]=4 29 B4R0.1 O=C([O-])CO CDS000626 [1,0,0,0,0,0|1,0,2]=4 30 B4R0.2 C=CCCN CDS021978 [1,0,0,0,0,0|1,0,2]=4 31 B4R0.2 CCCC[NH3+] S342920 [1,0,0,0,0,0|1,0,0]=2 32 B4R0.2 CC[PbH2]CC S818542 [1,0,0,0,0,0|2,0,0]=3 33 B4R0.2 CNCC#N CDS000167 [1,0,0,0,0,0|2,0,1]=4 34 B4R0.2 CNCC#N S570885 [1,0,0,0,0,0|2,0,1]=4 35 B4R0.2 N#CCCI PH007185 [1,0,0,0,0,0|2,0,1]=4 36 B4R0.2 N#CCCN CDS007521 [1,0,0,0,0,0|2,0,1]=4 37 B4R0.2 N#CCCS OTV000794 [1,0,0,0,0,0|1,1,1]=4 38 B4R0.2 NCCCF CDS007794 [1,0,0,0,0,0|2,0,0]=3 39 B4R0.2 OC/C=C/Br S880973 [1,0,0,0,0,0|1,0,2]=4 40 B4R0.2 OCCCF CDS002969 [1,0,0,0,0,0|1,0,0]=2 41 B4R0.2 OCNCCl R464872 [1,0,0,0,0,0|2,0,0]=3 42 B4R0.2 SCCCN OTV000791 [1,0,0,0,0,0|1,1,0]=3 43 B6R0.1 C(=O)CC(C)OC T278319 [0,1,0,0,0,0|0,0,2]=3 44 B6R0.1 C=C(CO)CCO T293814 [0,1,0,0,0,0|0,0,2]=3 45 B6R0.1 CC(CO)CCN CDS000171 [0,1,0,0,0,0|1,0,0]=2 46 B6R0.1 CC/C=C(\C)/CO S888702 [0,1,0,0,0,0|1,0,2]=4 47 B6R0.1 CCC(C)CCN CBR00385 [0,1,0,0,0,0|2,0,0]=3 48 B6R0.1 CCCC(C)NC PH018184 [0,1,0,0,0,0|2,0,0]=3 49 B6R0.1 CCCC(N)CC CBR01120 [0,1,0,0,0,0|2,0,0]=3 50 B6R0.1 CCNC(C)CC CBR00870 [0,1,0,0,0,0|3,0,0]=4 51 B6R0.1 CC[C@@H](N)CC#N CDS005516 [0,1,0,0,0,0|2,0,1]=4 52 B6R0.1 CC[C@H](N)COC PH019017 [0,1,0,0,0,0|3,0,0]=4 53 B6R0.1 CNC(C)CCO CBR02003 [0,1,0,0,0,0|1,0,0]=2 54 B6R0.1 COCC(O)CCl S615455 [0,1,0,0,0,0|2,0,0]=3 55 B6R0.1 COCC(O)CN CDS009718 [0,1,0,0,0,0|2,0,0]=3 56 B6R0.1 C[C@@H](CO)CCN CDS000036 [0,1,0,0,0,0|1,0,0]=2 57 B6R0.1 N/C(=N\O)/CCO CBR01465 [0,1,0,0,0,0|1,0,1]=3 58 B6R0.1 [Li]OC(=O)CCC S813958 [0,1,0,0,0,0|2,0,1]=4 59 B6R0.2 C=C(C)CC(C)C R289256 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,1,0,0,0,0|1,0,2]=4 61 B6R0.2 CC(Cl)CC(=O)O S419621 [0,1,0,0,0,0|1,0,1]=3 62 B6R0.3 C#CC(O)C(C)C CDS001233 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.3 C=CC(C)C(C)C R289299 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.3 C=CC(O)C(C)C S442062 [0,1,0,0,0,0|2,0,1]=4 65 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [0,1,0,0,0,0|2,0,1]=4 66 B6R0.3 CC(CN)C(=O)O CDS014136 [0,1,0,0,0,0|2,0,1]=4 67 B6R0.3 CC(CS)C(=O)O CDS000283 [0,1,0,0,0,0|1,1,1]=4 68 B6R0.3 CC(N)C(C)CO PH007413 [0,1,0,0,0,0|1,0,0]=2 69 B6R0.3 CC(O)C(=O)NN PH018680 [0,1,0,0,0,0|2,0,1]=4 70 B6R0.3 CC(O)C(C)CO S309524 [0,1,0,0,0,0|0,0,0]=1 71 B6R0.3 CCC(O)C(=O)O CDS000492 [0,1,0,0,0,0|2,0,1]=4 72 B6R0.3 CN(C)C(=O)CO CDS023758 [0,1,0,0,0,0|2,0,1]=4 73 B6R0.3 CNC(C)C(C)C CBR00876 [0,1,0,0,0,0|3,0,0]=4 74 B6R0.3 C[C@@H](CO)N(C)C T260711 [0,1,0,0,0,0|2,0,0]=3 75 B6R0.3 NCC(N)C(=O)O R278769 [0,1,0,0,0,0|2,0,1]=4 76 B6R0.4 C=C(Br)CCCO T297658 [0,1,0,0,0,0|1,0,2]=4 77 B6R0.4 C=CCCC(C)C R289442 [0,1,0,0,0,0|2,0,0]=3 78 B6R0.4 C=CCNC(C)C CBR02371 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.4 CC(=O)NCCCl CDS001220 [0,1,0,0,0,0|1,0,2]=4 80 B6R0.4 CC(=O)OCCS S363049 [0,1,0,0,0,0|0,1,2]=4 81 B6R0.4 CC(C)CN=C=S CDS001467 [0,1,0,0,0,0|1,1,1]=4 82 B6R0.4 CC(C)OCCN CDS000373 [0,1,0,0,0,0|2,0,0]=3 83 B6R0.4 CCCC=C(C)C S419117 [0,1,0,0,0,0|2,0,1]=4 84 B6R0.4 CCCSC(=O)C CDS000298 [0,1,0,0,0,0|1,0,2]=4 85 B6R0.4 CCCSC(C)C S570702 [0,1,0,0,0,0|2,0,0]=3 86 B6R0.4 CCSCC(=O)C S614262 [0,1,0,0,0,0|1,0,2]=4 87 B6R0.4 CNCCC(=O)O CDS013939 [0,1,0,0,0,0|2,0,1]=4 88 B6R0.4 COCCC(=N)N CBR01198 [0,1,0,0,0,0|2,0,1]=4 89 B6R0.4 CSCCC(C)C S351520 [0,1,0,0,0,0|1,1,0]=3 90 B6R0.4 N#CCCC(=O)O CDS009069 [0,1,0,0,0,0|2,0,1]=4 91 B6R0.4 O=C(O)CCCS CDS004545 [0,1,0,0,0,0|1,1,1]=4 92 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [0,1,0,0,0,0|2,0,0]=3 93 B6R0.5 C=CCC(C)(C)O S437506 [0,1,0,0,0,0|1,0,1]=3 94 B6R0.5 CC(C)(C)/C=N/O PH009800 [0,1,0,0,0,0|2,0,1]=4 95 B6R0.5 CC(C)(C)CC#N PH014763 [0,1,0,0,0,0|2,0,1]=4 96 B6R0.5 CC(C)(C)CCCl S416630 [0,1,0,0,0,0|2,0,0]=3 97 B6R0.5 CC(C)(Cl)CCCl S434116 [0,1,0,0,0,0|2,0,0]=3 98 B6R0.5 CC(C)(F)CCO PH018175 [0,1,0,0,0,0|1,0,0]=2 99 B6R0.5 CC(C)(O)C#CBr S881309 [0,1,0,0,0,0|1,0,2]=4 100 B6R0.5 CC(C)(O)CCCl CDS019086 [0,1,0,0,0,0|1,0,0]=2 101 B6R0.5 CC(C)(O)CCN CDS019270 [0,1,0,0,0,0|1,0,0]=2 102 B6R0.5 CCNC(C)(C)C CDS000392 [0,1,0,0,0,0|3,0,0]=4 103 B6R0.5 CNCC(C)(C)C CBR00855 [0,1,0,0,0,0|3,0,0]=4 104 B6R0.5 CNCC(C)(C)C CDS011416 [0,1,0,0,0,0|3,0,0]=4 105 B6R0.5 COCC(C)(C)N CBR00858 [0,1,0,0,0,0|3,0,0]=4 106 B6R0.5 CS(=O)(=O)CCN CDS005167 [0,1,0,0,0,0|2,0,1]=4 107 B6R0.5 FC(F)(F)CCCl CDS003033 [0,1,0,0,0,0|3,0,0]=4 108 B6R0.5 NCCC(F)(F)F CDS002538 [0,1,0,0,0,0|3,0,0]=4 109 B6R0.5 NCCC(F)(F)F CDS011723 [0,1,0,0,0,0|3,0,0]=4 110 B6R0.5 O=S(=O)([O-])CCO CDS003508 [0,1,0,0,0,0|2,0,1]=4 111 B6R0.5 OCCC(F)(F)F CDS014243 [0,1,0,0,0,0|2,0,0]=3 112 B6R1.2 CC1CCNC1 CDS003772 [0,0,0,1,0,0|2,0,0]=3 113 B6R1.2 CC1NCCS1 CDS001533 [0,0,0,1,0,0|2,1,0]=4 114 B6R1.2 CC1SCCS1 CDS001515 [0,0,0,1,0,0|2,1,0]=4 115 B6R1.2 C[C@@H]1CCNC1 CDS006861 [0,0,0,1,0,0|2,0,0]=3 116 B6R1.2 C[C@H]1CCNC1 CDS009158 [0,0,0,1,0,0|2,0,0]=3 117 B6R1.2 OC1CCCO1 CDS007077 [0,0,0,1,0,0|2,0,0]=3 118 B6R1.2 OC1CNOC1 CBR01544 [0,0,0,1,0,0|1,0,0]=2 119 B6R1.2 O[C@H]1CCNC1 CDS003495 [0,0,0,1,0,0|1,0,0]=2 120 B6R1.3 CNCC1CC1 CBR00064 [0,0,0,1,0,0|3,0,0]=4 121 B6R1.3 NCCC1CC1 CDS004252 [0,0,0,1,0,0|2,0,0]=3 122 B6R1.5 CN1CC(C1)N CDS007511 [0,0,0,1,0,0|3,0,0]=4 123 B6R1.5 NC1CC(C1)O CDS022886 [0,0,0,1,0,0|1,0,0]=2 124 B6R1.5 O=C1CC(C1)Br SYX00267 [0,0,0,1,0,0|1,0,2]=4 125 B6R1.8 CC1OC1CO PH008155 [0,0,0,1,0,0|0,0,0]=1 126 B6R1.8 CCC1CC1N CDS012189 [0,0,0,1,0,0|2,0,0]=3 127 B6R1.9 CC1CC1(C)C R289639 [0,0,0,1,0,0|2,0,0]=3 128 B6R1.9 NC1CC1(F)F CDS001959 [0,0,0,1,0,0|3,0,0]=4 129 B6R1.11 CC(C)C1CC1 R289612 [0,0,0,1,0,0|2,0,0]=3 130 B6R1.11 CC(N)C1CC1 CDS018130 [0,0,0,1,0,0|2,0,0]=3 131 B6R1.11 C[C@@H](N)C1CC1 CDS000831 [0,0,0,1,0,0|2,0,0]=3 132 B3R0.1 CCCC S124796 [2,0,0,0,0,0|0,0,0]=2 133 B3R0.1 CCNC CDS013740 [2,0,0,0,0,0|1,0,0]=3 134 B3R0.1 CC[Hg]Cl S659541 [2,0,0,0,0,0|2,0,0]=4 135 B3R0.1 NCCN S573019 [2,0,0,0,0,0|2,0,0]=4 136 B3R0.1 [O-]CC[O-] R647071 [2,0,0,0,0,0|0,0,2]=4 137 B3R0.2 CC(=O)O R252506 [2,0,0,0,0,0|0,0,2]=4 138 B3R0.2 CC(=O)O R252999 [2,0,0,0,0,0|0,0,2]=4 139 B3R0.2 CC(C)N CDS000378 [2,0,0,0,0,0|1,0,0]=3 140 B3R0.2 CN(C)C S434639 [2,0,0,0,0,0|2,0,0]=4 141 B5R0.3 C(=O)C(S)CO S612626 [1,1,0,0,0,0|0,1,1]=4 142 B5R0.3 C/C(=C\Br)/CO S881295 [1,1,0,0,0,0|1,0,1]=4 143 B5R0.3 C/C(=N\O)/CS R262161 [1,1,0,0,0,0|0,1,1]=4 144 B5R0.3 C=CC(O)CBr TMT00686 [1,1,0,0,0,0|0,0,2]=4 145 B5R0.3 CC(CN)CO CDS010871 [1,1,0,0,0,0|1,0,0]=3 146 B5R0.3 CCC(=O)CO R277614 [1,1,0,0,0,0|0,0,2]=4 147 B5R0.3 CCC(C)NN PH019109 [1,1,0,0,0,0|1,0,0]=3 148 B5R0.3 CCC(N)CC TMT00064 [1,1,0,0,0,0|1,0,0]=3 149 B5R0.3 CCC(O)CBr PH018186 [1,1,0,0,0,0|0,0,0]=2 150 B5R0.3 CCC(O)CN CDS000624 [1,1,0,0,0,0|0,0,0]=2 151 B5R0.3 CCN(O)CC S623067 [1,1,0,0,0,0|1,0,0]=3 152 B5R0.3 CC[Tl](Br)CC S837075 [1,1,0,0,0,0|2,0,0]=4 153 B5R0.3 CC[Tl](I)CC S837083 [1,1,0,0,0,0|2,0,0]=4 154 B5R0.3 NC(CBr)CBr R150371 [1,1,0,0,0,0|2,0,0]=4 155 B5R0.3 NCC(Br)CBr R151203 [1,1,0,0,0,0|2,0,0]=4 156 B5R0.3 NCC(CN)N S741841 [1,1,0,0,0,0|2,0,0]=4 157 B5R0.3 OC(CF)CBr CDS019708 [1,1,0,0,0,0|1,0,0]=3 158 B5R0.4 CC(C)(O)CN CDS007515 [1,1,0,0,0,0|1,0,0]=3 159 B5R0.5 C=C(C)C(C)O T277479 [1,1,0,0,0,0|0,0,1]=3 160 B5R0.5 CC(=O)C(C)F CDS002853 [1,1,0,0,0,0|0,0,2]=4 161 B5R0.5 CC(O)C(=O)[O-] S933260 [1,1,0,0,0,0|0,0,2]=4 162 B5R0.2 C#CCSCC R436380 [1,1,0,0,0,0|1,0,1]=4 163 B5R0.2 C=CCNCC PH014544 [1,1,0,0,0,0|1,0,1]=4 164 B5R0.2 C=CCSCC S620327 [1,1,0,0,0,0|1,0,1]=4 165 B5R0.2 C=CSCCO PH007226 [1,1,0,0,0,0|0,0,2]=4 166 B5R0.2 CCC/C=N/O S429139 [1,1,0,0,0,0|0,0,1]=3 167 B5R0.2 CCCCSC S447420 [1,1,0,0,0,0|0,1,0]=3 168 B5R0.2 CCCC[Hg]Cl S829617 [1,1,0,0,0,0|1,0,0]=3 169 B5R0.2 CCCNCC CDS000615 [1,1,0,0,0,0|1,0,0]=3 170 B5R0.2 CCCOCC CDS000380 [1,1,0,0,0,0|1,0,0]=3 171 B5R0.2 CCNNCC S814563 [1,1,0,0,0,0|2,0,0]=4 172 B5R0.2 CCOCCN CDS000379 [1,1,0,0,0,0|1,0,0]=3 173 B5R0.2 CCSCCO PH011451 [1,1,0,0,0,0|0,0,0]=2 174 B5R0.2 CNCCCBr PH013730 [1,1,0,0,0,0|1,0,0]=3 175 B5R0.2 COCCSC S698245 [1,1,0,0,0,0|1,0,0]=3 176 B5R0.2 CSCCC#N T160407 [1,1,0,0,0,0|1,0,1]=4 177 B5R0.2 OC/C=C/CO PH000110 [1,1,0,0,0,0|0,0,1]=3 178 B5R0.2 OCCC#CI T240249 [1,1,0,0,0,0|0,0,2]=4 179 B7R0.2 C=C(CO)CC(C)C T296279 [0,2,0,0,0,0|1,0,0]=3 180 B7R0.2 C=C(Cl)C[C@H](O)CO T269794 [0,2,0,0,0,0|1,0,1]=4 181 B7R0.2 C=CC(O)CC(C)C PH008414 [0,2,0,0,0,0|1,0,0]=3 182 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [0,2,0,0,0,0|1,0,0]=3 183 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,2,0,0,0,0|1,0,1]=4 184 B7R0.2 CCC(O)CC(C)C S447455 [0,2,0,0,0,0|1,0,0]=3 185 B7R0.2 CCC(O)CC(C)O PH001987 [0,2,0,0,0,0|0,0,0]=2 186 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,2,0,0,0,0|1,0,1]=4 187 B7R0.2 CN(C)CC(O)CN CBR02389 [0,2,0,0,0,0|2,0,0]=4 188 B7R0.2 COC(=O)CC(C)Cl S559458 [0,2,0,0,0,0|1,0,1]=4 189 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,2,0,0,0,0|0,0,2]=4 190 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,2,0,0,0,0|1,0,1]=4 191 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,2,0,0,0,0|1,0,1]=4 192 B7R0.3 C=CCCC(O)CC PH011335 [0,2,0,0,0,0|1,0,0]=3 193 B7R0.3 CC(CN)OCCO PH007420 [0,2,0,0,0,0|1,0,0]=3 194 B7R0.3 CCCCC(N)CC CDS021471 [0,2,0,0,0,0|2,0,0]=4 195 B7R0.3 CCCN[C@@H](C)CO PH014617 [0,2,0,0,0,0|1,0,0]=3 196 B7R0.3 CCCN[C@H](C)CO PH014618 [0,2,0,0,0,0|1,0,0]=3 197 B7R0.3 CCCSC(C)CC S570672 [0,2,0,0,0,0|2,0,0]=4 198 B7R0.3 CCOCC(O)CCl S379220 [0,2,0,0,0,0|1,0,0]=3 199 B7R0.3 CCSCC(O)CO R161446 [0,2,0,0,0,0|1,0,0]=3 200 B7R0.3 CCSCC(O)CO S327050 [0,2,0,0,0,0|1,0,0]=3 201 B7R0.3 CNC(=O)OCCO S392650 [0,2,0,0,0,0|0,0,2]=4 202 B7R0.3 NCC(Cl)CCCCl PH010492 [0,2,0,0,0,0|2,0,0]=4 203 B7R0.5 C=C(CCC)C(C)C R289221 [0,2,0,0,0,0|2,0,0]=4 204 B7R0.5 C=CCC(O)C(=C)C S881163 [0,2,0,0,0,0|1,0,1]=4 205 B7R0.5 CC(=O)C(Cl)CCO S561894 [0,2,0,0,0,0|1,0,0]=3 206 B7R0.5 CC(=O)N(C)CCO CBR01454 [0,2,0,0,0,0|0,0,2]=4 207 B7R0.5 CC(C)C(N)CCO BBO000682 [0,2,0,0,0,0|1,0,0]=3 208 B7R0.5 CC(CCN)N(C)C CBR00152 [0,2,0,0,0,0|2,0,0]=4 209 B7R0.5 CC(CCO)N(C)C CBR00155 [0,2,0,0,0,0|1,0,0]=3 210 B7R0.5 CCCC(C)C(C)O S433373 [0,2,0,0,0,0|1,0,0]=3 211 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,2,0,0,0,0|2,0,0]=4 212 B7R0.5 CCSC(C)C(=O)O CBR01403 [0,2,0,0,0,0|2,0,0]=4 213 B7R0.5 CNCC(C)C(=O)O CBR01429 [0,2,0,0,0,0|2,0,0]=4 214 B7R0.5 COCC(=O)C(C)C CDS024045 [0,2,0,0,0,0|1,0,1]=4 215 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [0,2,0,0,0,0|2,0,0]=4 216 B7R0.5 NCCC(N)C(=O)O PH018181 [0,2,0,0,0,0|2,0,0]=4 217 B7R0.7 C/C=C/C(O)CCC S417386 [0,2,0,0,0,0|1,0,0]=3 218 B7R0.7 C=CCC(O)/C=C\C S505013 [0,2,0,0,0,0|1,0,1]=4 219 B7R0.7 C=CCC(O)CCC S350389 [0,2,0,0,0,0|1,0,0]=3 220 B7R0.7 CCCC(C)CC#N PH002982 [0,2,0,0,0,0|2,0,0]=4 221 B7R0.7 CCCC(Cl)CCC S563323 [0,2,0,0,0,0|2,0,0]=4 222 B7R0.7 CCCC(S)CCO CDS001520 [0,2,0,0,0,0|0,1,0]=3 223 B7R0.7 CCOC(C)CCO S322008 [0,2,0,0,0,0|0,0,0]=2 224 B7R0.7 CCOC(C)CNC CBR01487 [0,2,0,0,0,0|2,0,0]=4 225 B7R0.7 CSCC(O)CSC R227919 [0,2,0,0,0,0|2,0,0]=4 226 B7R0.10 BrCC(Br)C(Br)CBr S418560 [0,2,0,0,0,0|2,0,0]=4 227 B7R0.10 C=C[C@@H](O)[C@@H](O)CO T269530 [0,2,0,0,0,0|0,0,1]=3 228 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,2,0,0,0,0|1,0,1]=4 229 B7R0.10 CCN(C)C(C)CO CBR01495 [0,2,0,0,0,0|2,0,0]=4 230 B7R0.10 ClCC(Br)C(Br)CCl S360171 [0,2,0,0,0,0|2,0,0]=4 231 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [0,2,0,0,0,0|0,0,1]=3 232 B7R0.11 C=CC(C)(O)CCC S504823 [0,2,0,0,0,0|1,0,0]=3 233 B7R0.11 C=CCC(C)(C)CO T273422 [0,2,0,0,0,0|1,0,1]=4 234 B7R0.11 C=CCC(C)(O)CC S411957 [0,2,0,0,0,0|1,0,1]=4 235 B7R0.11 CCCC(C)(C)CC R289418 [0,2,0,0,0,0|2,0,0]=4 236 B7R0.11 CCCC(C)(O)CC S426865 [0,2,0,0,0,0|1,0,0]=3 237 B7R0.11 CCS(=O)(=O)CCO PH010969 [0,2,0,0,0,0|1,0,1]=4 238 B7R0.11 CNCC(C)(C)CO CBR00150 [0,2,0,0,0,0|2,0,0]=4 239 B7R0.11 COC(C)(C)CCN CBR01630 [0,2,0,0,0,0|1,0,0]=3 240 B7R0.12 CCN[C@H](CC)CO PH018891 [0,2,0,0,0,0|2,0,0]=4 241 B7R0.9 CC(C)CC(C)(C)N CBR01536 [0,2,0,0,0,0|2,0,0]=4 242 B7R0.9 CC(C)CC(C)(C)O S679178 [0,2,0,0,0,0|1,0,0]=3 243 B7R0.9 CC(O)CC(C)(C)S CDS012171 [0,2,0,0,0,0|0,1,0]=3 244 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,2,0,0,0,0|1,0,1]=4 245 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,2,0,0,0,0|0,0,1]=3 246 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,2,0,0,0,0|0,0,2]=4 247 B7R0.13 C=C(C)C(C)(C)CO S988618 [0,2,0,0,0,0|1,0,1]=4 248 B7R0.13 CC(O)C(C)(C)CO S368474 [0,2,0,0,0,0|0,0,0]=2 249 B7R0.13 OCC(O)(Br)C(O)Br T332739 [0,2,0,0,0,0|1,0,0]=3 250 B7R0.14 C=CC(C)C(C)(C)O S433365 [0,2,0,0,0,0|1,0,1]=4 251 B7R0.15 C(=O)C(CC)C(C)C S416274 [0,2,0,0,0,0|2,0,0]=4 252 B7R0.15 CCC(CC)C(C)O S361860 [0,2,0,0,0,0|1,0,0]=3 253 B7R0.4 C=COCCN(C)C S441066 [0,2,0,0,0,0|2,0,0]=4 254 B7R0.4 CC(=O)NCCCO OTV000276 [0,2,0,0,0,0|0,0,2]=4 255 B7R0.4 CC(C)CNCCO CBR01428 [0,2,0,0,0,0|1,0,0]=3 256 B7R0.4 CC(C)CSCCO PH017930 [0,2,0,0,0,0|1,0,0]=3 257 B7R0.4 CC(C)OCCC#N S563188 [0,2,0,0,0,0|2,0,0]=4 258 B7R0.4 CC(C)OCCCO CBR02059 [0,2,0,0,0,0|1,0,0]=3 259 B7R0.4 CC(C)OCCNN PH019433 [0,2,0,0,0,0|2,0,0]=4 260 B7R0.4 CC(O)CNCCN S438324 [0,2,0,0,0,0|1,0,0]=3 261 B7R0.4 CC(O)CNCCO S361372 [0,2,0,0,0,0|0,0,0]=2 262 B7R0.4 CC/C=C/CC(C)C R289604 [0,2,0,0,0,0|2,0,0]=4 263 B7R0.4 CCC/C=C/C(C)C R289590 [0,2,0,0,0,0|2,0,0]=4 264 B7R0.4 CCC/C=C/C(C)C S369713 [0,2,0,0,0,0|2,0,0]=4 265 B7R0.4 CCCCCC(C)Cl CDS000285 [0,2,0,0,0,0|2,0,0]=4 266 B7R0.4 CCCCSC(C)C S570605 [0,2,0,0,0,0|2,0,0]=4 267 B7R0.4 CCCNC[C@@H](C)O PH016360 [0,2,0,0,0,0|1,0,0]=3 268 B7R0.4 CCCSCC(C)C S547131 [0,2,0,0,0,0|2,0,0]=4 269 B7R0.4 CCOCCC(=O)O S448745 [0,2,0,0,0,0|1,0,1]=4 270 B7R0.4 COCCCC(=O)O CDS021485 [0,2,0,0,0,0|1,0,1]=4 271 B7R0.4 COCCCC(C)O S671169 [0,2,0,0,0,0|0,0,0]=2 272 B7R0.4 COCCNC(C)C CDS000174 [0,2,0,0,0,0|1,0,0]=3 273 B7R0.6 CC(C)CCC(=N)N CBR00806 [0,2,0,0,0,0|2,0,0]=4 274 B7R0.6 CC(C)CCC(=N)N PH014985 [0,2,0,0,0,0|2,0,0]=4 275 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,2,0,0,0,0|1,0,1]=4 276 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [0,2,0,0,0,0|2,0,0]=4 277 B7R0.6 CC(C)CC[C@@H](C)N S408158 [0,2,0,0,0,0|2,0,0]=4 278 B7R0.6 CC(C)CNC(C)C CBR01340 [0,2,0,0,0,0|2,0,0]=4 279 B7R0.6 CC(C)CSC(C)C S547204 [0,2,0,0,0,0|2,0,0]=4 280 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,2,0,0,0,0|1,0,1]=4 281 B7R0.6 CC(O)/C=C/C(C)O S450693 [0,2,0,0,0,0|0,0,1]=3 282 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,2,0,0,0,0|2,0,0]=4 283 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,2,0,0,0,0|2,0,0]=4 284 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,2,0,0,0,0|2,0,0]=4 285 B7R0.6 O=C(O)CCC(=O)O S427594 [0,2,0,0,0,0|1,0,1]=4 286 B7R0.8 CC(C)(C)SCCO R395358 [0,2,0,0,0,0|1,0,0]=3 287 B7R0.8 CCNCC(C)(C)O S373400 [0,2,0,0,0,0|1,0,0]=3 288 B7R0.8 CNCCC(C)(C)O CBR00149 [0,2,0,0,0,0|1,0,0]=3 289 B7R0.8 C[N+](C)(C)CCCO S937398 [0,2,0,0,0,0|2,0,0]=4 290 B5R1.3 CNC1CC1 CDS021441 [1,0,0,1,0,0|2,0,0]=4 291 B5R1.4 CC1CC1N CDS012259 [1,0,0,1,0,0|1,0,0]=3 292 B7R1.1 BrCC1CCCC1 CDS005521 [0,1,0,1,0,0|2,0,0]=4 293 B7R1.1 BrCC1CCCO1 CDS001200 [0,1,0,1,0,0|1,0,0]=3 294 B7R1.1 CCC1C=CCC1 S416223 [0,1,0,1,0,0|2,0,0]=4 295 B7R1.1 CNC1CCCC1 CDS004583 [0,1,0,1,0,0|2,0,0]=4 296 B7R1.1 CN[C@@H]1CCNC1 CDS000051 [0,1,0,1,0,0|2,0,0]=4 297 B7R1.1 CN[C@H]1CCNC1 CDS000053 [0,1,0,1,0,0|2,0,0]=4 298 B7R1.1 COC1C=CCC1 S702501 [0,1,0,1,0,0|1,0,1]=4 299 B7R1.1 COC1CCNC1 CDS009205 [0,1,0,1,0,0|1,0,0]=3 300 B7R1.1 ClCC1CCOC1 CDS022549 [0,1,0,1,0,0|1,0,0]=3 301 B7R1.1 NCC1CCCC1 SYX00193 [0,1,0,1,0,0|2,0,0]=4 302 B7R1.1 NCC1CCNC1 CDS009628 [0,1,0,1,0,0|2,0,0]=4 303 B7R1.1 O=CC1CCCO1 CDS005466 [0,1,0,1,0,0|1,0,1]=4 304 B7R1.1 OCC1CCCN1 CDS000339 [0,1,0,1,0,0|2,0,0]=4 305 B7R1.2 CC1CCC(N1)C S652032 [0,1,0,1,0,0|2,0,0]=4 306 B7R1.2 CC1COC(=O)C1 PH007953 [0,1,0,1,0,0|0,0,2]=4 307 B7R1.2 CC1COS(=O)O1 S409928 [0,1,0,1,0,0|1,0,1]=4 308 B7R1.2 CC1OC(=O)CS1 PH007278 [0,1,0,1,0,0|0,0,2]=4 309 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [0,1,0,1,0,0|2,0,0]=4 310 B7R1.2 O=C1CC(CO1)O S672874 [0,1,0,1,0,0|0,0,1]=3 311 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,1,0,1,0,0|0,0,1]=3 312 B7R1.2 OC1C=CC(C1)O S779164 [0,1,0,1,0,0|0,0,1]=3 313 B7R1.2 OC1CCC(O1)O S806188 [0,1,0,1,0,0|1,0,0]=3 314 B7R1.3 BrC1CCSCC1 CBR02203 [0,1,0,1,0,0|1,1,0]=4 315 B7R1.3 CC1CNCCO1 CDS022716 [0,1,0,1,0,0|1,0,0]=3 316 B7R1.3 CC1NCCCS1 T149675 [0,1,0,1,0,0|1,1,0]=4 317 B7R1.3 NC1CCCCC1 S512877 [0,1,0,1,0,0|2,0,0]=4 318 B7R1.3 NC1CCCCC1 S669822 [0,1,0,1,0,0|2,0,0]=4 319 B7R1.3 NC1CCCCC1 S926507 [0,1,0,1,0,0|2,0,0]=4 320 B7R1.3 NC1CCCOC1 CDS009128 [0,1,0,1,0,0|1,0,0]=3 321 B7R1.3 NC1CCOCC1 CDS006264 [0,1,0,1,0,0|1,0,0]=3 322 B7R1.3 O=C1COCCN1 T160245 [0,1,0,1,0,0|0,0,2]=4 323 B7R1.3 O=C1COCCO1 PH009771 [0,1,0,1,0,0|0,0,2]=4 324 B7R1.3 OC1CCCSC1 S461172 [0,1,0,1,0,0|0,1,0]=3 325 B7R1.3 SC1CCNCC1 PHB00269 [0,1,0,1,0,0|1,1,0]=4 326 B7R1.3 SC1CCOCC1 CDS023754 [0,1,0,1,0,0|0,1,0]=3 327 B7R1.4 CC1=CCCC1O T295310 [0,1,0,1,0,0|1,0,0]=3 328 B7R1.4 CC1CCCC1C R289701 [0,1,0,1,0,0|2,0,0]=4 329 B7R1.4 CC1CCCC1O CDS001174 [0,1,0,1,0,0|1,0,0]=3 330 B7R1.4 CC1OCOC1C T332674 [0,1,0,1,0,0|2,0,0]=4 331 B7R1.4 NC1CCOC1=O CDS012715 [0,1,0,1,0,0|1,0,1]=4 332 B7R1.4 N[C@H]1COC[C@@H]1O CDS019175 [0,1,0,1,0,0|0,0,0]=2 333 B7R1.4 N[C@H]1COC[C@H]1O CBR01676 [0,1,0,1,0,0|0,0,0]=2 334 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,1,0,1,0,0|1,0,1]=4 335 B7R1.4 OC1C=CCC1O PH007055 [0,1,0,1,0,0|1,0,1]=4 336 B7R1.4 O[C@@H]1CCC=C1Br T262943 [0,1,0,1,0,0|1,0,1]=4 337 B7R1.4 O[C@H]1CNC[C@@H]1O CDS018735 [0,1,0,1,0,0|1,0,0]=3 338 B7R1.5 CC1CC1CNN PH019040 [0,1,0,1,0,0|2,0,0]=4 339 B7R1.6 NCCC1CCC1 CBR02277 [0,1,0,1,0,0|2,0,0]=4 340 B7R1.21 CCCC1(CC1)N CBR00865 [0,1,0,1,0,0|2,0,0]=4 341 B7R1.22 BrCC(Br)C1CO1 PH008007 [0,1,0,1,0,0|1,0,0]=3 342 B7R1.22 CCC(N)C1CC1 CBR01739 [0,1,0,1,0,0|2,0,0]=4 343 B7R1.22 ClCC(Cl)C1CO1 PH008008 [0,1,0,1,0,0|1,0,0]=3 344 B7R1.22 [C-]#[N+]C(C)C1CC1 PH016020 [0,1,0,1,0,0|2,0,0]=4 345 B7R1.25 CC1(CSC1)CO SYX00240 [0,1,0,1,0,0|2,0,0]=4 346 B7R1.16 NC1CC(C1)(F)F CDS019132 [0,1,0,1,0,0|2,0,0]=4 347 B7R1.16 OC1CC(C1)(F)F CDS024370 [0,1,0,1,0,0|1,0,0]=3 348 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,1,0,1,0,0|1,0,1]=4 349 B7R1.32 CC1(CC1(C)C)C R289647 [0,1,0,1,0,0|2,0,0]=4 350 B7R1.32 CC1(CC1(F)F)N MNO000134 [0,1,0,1,0,0|2,0,0]=4 351 B7R1.32 CC1(CC1(F)F)O CDS021274 [0,1,0,1,0,0|1,0,0]=3 352 B7R1.18 CC(O)C1CCC1 CDS021460 [0,1,0,1,0,0|1,0,0]=3 353 B7R1.19 CC(C)C1(CC1)N CBR00890 [0,1,0,1,0,0|2,0,0]=4 354 B7R1.23 CCC1CC1(Br)Br R156574 [0,1,0,1,0,0|2,0,0]=4 355 B7R1.23 FC1(CC1CBr)F MNO000178 [0,1,0,1,0,0|2,0,0]=4 356 B7R1.7 CCCNC1CC1 CBR00141 [0,1,0,1,0,0|2,0,0]=4 357 B7R1.7 CCNCC1CC1 CBR01783 [0,1,0,1,0,0|2,0,0]=4 358 B7R1.7 NNCCC1CC1 PH019451 [0,1,0,1,0,0|2,0,0]=4 359 B7R1.7 O=COCC1CO1 PH008850 [0,1,0,1,0,0|0,0,2]=4 360 B7R1.14 CC1(CCCN1)C CDS009329 [0,1,0,1,0,0|2,0,0]=4 361 B7R1.14 CC1(COCN1)C S942308 [0,1,0,1,0,0|2,0,0]=4 362 B7R1.14 CC1(NCCS1)C CDS000182 [0,1,0,1,0,0|1,1,0]=4 363 B7R1.14 FC1(CCNC1)F CDS016868 [0,1,0,1,0,0|2,0,0]=4 364 B7R1.26 CC(C)(C)C1CO1 CDS001448 [0,1,0,1,0,0|1,0,0]=3 365 B7R1.26 CC(C)(O)C1CC1 S671177 [0,1,0,1,0,0|1,0,0]=3 366 B7R2.13 C1OCC2C1O2 PHB00276 [0,0,0,2,0,0|0,0,0]=2