0 B5R0.1 C(=O)CC(C)O CDS019977 [0,0,0,0,0,0|1,0,0]=1 1 B5R0.1 C(=O)NC(C)C S378380 [0,0,0,0,0,0|1,0,0]=1 2 B5R0.1 C=C(C)CSC S866024 [0,0,0,0,0,0|2,0,2]=4 3 B5R0.1 C=COC(=O)C S458201 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.1 CC(=O)/C=C\N S312274 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.1 CC(=O)CCN OTV000740 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.1 CC(Br)CC#N CDS003547 [0,0,0,0,0,0|2,0,1]=3 7 B5R0.1 CC(C)C=NO S388378 [0,0,0,0,0,0|1,0,2]=3 8 B5R0.1 CC(C)CCCl S564524 [0,0,0,0,0,0|1,0,1]=2 9 B5R0.1 CC(O)CNN CBR01627 [0,0,0,0,0,0|3,0,0]=3 10 B5R0.1 CN(C)CCBr PH011840 [0,0,0,0,0,0|2,0,1]=3 11 B5R0.1 CN(C)CCO S573124 [0,0,0,0,0,0|1,0,2]=3 12 B5R0.1 CNCC(=O)C CBR02406 [0,0,0,0,0,0|3,0,1]=4 13 B5R0.1 CNCC(C)C CDS000422 [0,0,0,0,0,0|2,0,0]=2 14 B5R0.1 COC[C@@H](C)N CDS023796 [0,0,0,0,0,0|3,0,0]=3 15 B5R0.1 COC[C@H](C)N CDS001149 [0,0,0,0,0,0|3,0,0]=3 16 B4R0.1 C#CC(C)N CDS010388 [1,0,0,0,0,0|1,0,2]=4 17 B4R0.1 C(=O)C(=O)[O-] S573140 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 C=C(C)CN CDS003053 [1,0,0,0,0,0|1,0,2]=4 19 B4R0.1 CC(=O)CN CDS020585 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 CC(C)NN CDS002505 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 CC(C)NN CDS002842 [1,0,0,0,0,0|2,0,0]=3 22 B4R0.1 NCC(F)F CDS002768 [1,0,0,0,0,0|3,0,0]=4 23 B4R0.2 C=CCCN CDS021978 [1,0,0,0,0,0|2,0,0]=3 24 B4R0.2 CCCC[NH3+] S342920 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.2 CC[PbH2]CC S818542 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.2 CNCC#N CDS000167 [1,0,0,0,0,0|2,0,1]=4 27 B4R0.2 CNCC#N S570885 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.2 N#CCCI PH007185 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.2 N#CCCN CDS007521 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.2 N#CCCS OTV000794 [1,0,0,0,0,0|2,0,1]=4 31 B4R0.2 NCCCF CDS007794 [1,0,0,0,0,0|2,0,1]=4 32 B4R0.2 OC/C=C/Br S880973 [1,0,0,0,0,0|2,0,1]=4 33 B4R0.2 OCCCF CDS002969 [1,0,0,0,0,0|1,0,2]=4 34 B4R0.2 SCCCN OTV000791 [1,0,0,0,0,0|1,1,1]=4 35 B6R0.1 C(=O)CC(C)OC T278319 [0,1,0,0,0,0|0,0,0]=1 36 B6R0.1 C/C=C/[C@H](C)CC R289493 [0,1,0,0,0,0|1,0,1]=3 37 B6R0.1 C/C=C\C(C)CC R289485 [0,1,0,0,0,0|1,0,1]=3 38 B6R0.1 CC(CO)CCN CDS000171 [0,1,0,0,0,0|1,0,1]=3 39 B6R0.1 CCC(C)CCN CBR00385 [0,1,0,0,0,0|1,0,1]=3 40 B6R0.1 CCC(C)NC=O S620394 [0,1,0,0,0,0|1,0,0]=2 41 B6R0.1 CCCC(C)NC PH018184 [0,1,0,0,0,0|1,0,1]=3 42 B6R0.1 CCCC(N)CC CBR01120 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.1 CCNC(C)CC CBR00870 [0,1,0,0,0,0|2,0,1]=4 44 B6R0.1 CC[C@@H](N)CC#N CDS005516 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.1 CC[C@H](N)COC PH019017 [0,1,0,0,0,0|3,0,0]=4 46 B6R0.1 CNC(C)CCO CBR02003 [0,1,0,0,0,0|0,0,2]=3 47 B6R0.1 COCC(O)CCl S615455 [0,1,0,0,0,0|3,0,0]=4 48 B6R0.1 COCC(O)CN CDS009718 [0,1,0,0,0,0|3,0,0]=4 49 B6R0.1 C[C@@H](CO)CCN CDS000036 [0,1,0,0,0,0|1,0,1]=3 50 B6R0.2 C=C(C)CC(C)C R289256 [0,1,0,0,0,0|1,0,0]=2 51 B6R0.2 CC(=CC(C)C)C R289302 [0,1,0,0,0,0|1,0,1]=3 52 B6R0.2 CC(=CN(C)C)C S365297 [0,1,0,0,0,0|2,0,1]=4 53 B6R0.2 CC(=N)CC(=O)C S366234 [0,1,0,0,0,0|1,0,1]=3 54 B6R0.2 CC(=O)NC(C)C S378992 [0,1,0,0,0,0|1,0,0]=2 55 B6R0.2 CC(=O)SC(=O)C R425621 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.2 CC(=S)CC(=O)N S704164 [0,1,0,0,0,0|1,0,1]=3 57 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,1,0,0,0,0|0,0,0]=1 58 B6R0.2 CC(C)OC(=S)N PH008713 [0,1,0,0,0,0|1,1,0]=3 59 B6R0.2 CC(Cl)CC(=O)O S419621 [0,1,0,0,0,0|1,0,0]=2 60 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,1,0,0,0,0|1,0,0]=2 61 B6R0.2 NC(=O)CC(=O)O S937436 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.3 C#CC(O)C(C)C CDS001233 [0,1,0,0,0,0|1,0,1]=3 63 B6R0.3 C=CC(C)C(C)C R289299 [0,1,0,0,0,0|1,0,0]=2 64 B6R0.3 C=CC(O)C(C)C S442062 [0,1,0,0,0,0|1,0,0]=2 65 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [0,1,0,0,0,0|1,0,2]=4 66 B6R0.3 CC(C)C(=O)NN CDS003555 [0,1,0,0,0,0|2,0,1]=4 67 B6R0.3 CC(N)C(C)CO PH007413 [0,1,0,0,0,0|1,0,2]=4 68 B6R0.3 CC(O)C(C)CO S309524 [0,1,0,0,0,0|1,0,2]=4 69 B6R0.3 CNC(C)C(C)C CBR00876 [0,1,0,0,0,0|2,0,0]=3 70 B6R0.3 C[C@@H](CO)N(C)C T260711 [0,1,0,0,0,0|1,0,2]=4 71 B6R0.4 C#C/C=C/C(C)C T269360 [0,1,0,0,0,0|1,0,1]=3 72 B6R0.4 C=CCCC(C)C R289442 [0,1,0,0,0,0|1,0,0]=2 73 B6R0.4 C=CCNC(=O)C EME00415 [0,1,0,0,0,0|2,0,1]=4 74 B6R0.4 C=CCNC(C)C CBR02371 [0,1,0,0,0,0|1,0,0]=2 75 B6R0.4 C=COCC(=C)C T284386 [0,1,0,0,0,0|1,0,2]=4 76 B6R0.4 CC(C)CN=C=S CDS001467 [0,1,0,0,0,0|0,1,1]=3 77 B6R0.4 CC(C)OCCN CDS000373 [0,1,0,0,0,0|1,0,1]=3 78 B6R0.4 CCCC=C(C)C S419117 [0,1,0,0,0,0|1,0,2]=4 79 B6R0.4 CCCSC(C)C S570702 [0,1,0,0,0,0|1,0,1]=3 80 B6R0.4 CSCCC(C)C S351520 [0,1,0,0,0,0|0,1,1]=3 81 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [0,1,0,0,0,0|1,0,1]=3 82 B6R0.5 C(=C\C(C)(C)C)\C S411922 [0,1,0,0,0,0|1,0,1]=3 83 B6R0.5 C(=C\C(C)(C)C)\C S437441 [0,1,0,0,0,0|1,0,1]=3 84 B6R0.5 C=CCC(C)(C)O S437506 [0,1,0,0,0,0|1,0,0]=2 85 B6R0.5 CC(C)(C)/C=N/O PH009800 [0,1,0,0,0,0|1,0,2]=4 86 B6R0.5 CC(C)(C)CC#N PH014763 [0,1,0,0,0,0|1,0,1]=3 87 B6R0.5 CC(C)(C)CCCl S416630 [0,1,0,0,0,0|1,0,1]=3 88 B6R0.5 CC(C)(C)NC#N S435139 [0,1,0,0,0,0|2,0,1]=4 89 B6R0.5 CC(C)(Cl)CCCl S434116 [0,1,0,0,0,0|1,0,1]=3 90 B6R0.5 CC(C)(F)CCO PH018175 [0,1,0,0,0,0|0,0,2]=3 91 B6R0.5 CC(C)(O)C#CBr S881309 [0,1,0,0,0,0|1,0,2]=4 92 B6R0.5 CC(C)(O)CCCl CDS019086 [0,1,0,0,0,0|1,0,1]=3 93 B6R0.5 CC(C)(O)CCN CDS019270 [0,1,0,0,0,0|1,0,1]=3 94 B6R0.5 CCNC(C)(C)C CDS000392 [0,1,0,0,0,0|2,0,1]=4 95 B6R0.5 CNCC(C)(C)C CBR00855 [0,1,0,0,0,0|2,0,0]=3 96 B6R0.5 CNCC(C)(C)C CDS011416 [0,1,0,0,0,0|2,0,0]=3 97 B6R0.5 COCC(C)(C)N CBR00858 [0,1,0,0,0,0|2,0,0]=3 98 B6R0.5 O=CCC(F)(F)F CDS024323 [0,1,0,0,0,0|2,0,0]=3 99 B6R1.2 CC1CCNC1 CDS003772 [0,0,0,1,0,0|1,0,1]=3 100 B6R1.2 C[C@@H]1CCNC1 CDS006861 [0,0,0,1,0,0|1,0,1]=3 101 B6R1.2 C[C@H]1CCNC1 CDS009158 [0,0,0,1,0,0|1,0,1]=3 102 B6R1.2 O=C1CC=CC1 CDS003851 [0,0,0,1,0,0|2,0,1]=4 103 B6R1.2 OC1CNOC1 CBR01544 [0,0,0,1,0,0|2,0,1]=4 104 B6R1.2 O[C@H]1CCNC1 CDS003495 [0,0,0,1,0,0|2,0,1]=4 105 B6R1.3 CNCC1CC1 CBR00064 [0,0,0,1,0,0|2,0,0]=3 106 B6R1.3 NCCC1CC1 CDS004252 [0,0,0,1,0,0|1,0,1]=3 107 B6R1.5 CN1CC(C1)N CDS007511 [0,0,0,1,0,0|2,0,1]=4 108 B6R1.5 NC1CC(C1)O CDS022886 [0,0,0,1,0,0|1,0,2]=4 109 B6R1.5 O=C1CC(C1)Br SYX00267 [0,0,0,1,0,0|1,0,0]=2 110 B6R1.8 CC1OC1CO PH008155 [0,0,0,1,0,0|1,0,2]=4 111 B6R1.8 CCC1CC1N CDS012189 [0,0,0,1,0,0|2,0,1]=4 112 B6R1.9 CC1CC1(C)C R289639 [0,0,0,1,0,0|1,0,1]=3 113 B6R1.11 CC(C)C1CC1 R289612 [0,0,0,1,0,0|1,0,1]=3 114 B6R1.11 CC(N)C1CC1 CDS018130 [0,0,0,1,0,0|2,0,1]=4 115 B6R1.11 C[C@@H](N)C1CC1 CDS000831 [0,0,0,1,0,0|2,0,1]=4 116 B3R0.1 C=CCN CDS000416 [2,0,0,0,0,0|1,0,1]=4 117 B3R0.1 CCCC S124796 [2,0,0,0,0,0|0,0,1]=3 118 B3R0.1 CCNC CDS013740 [2,0,0,0,0,0|1,0,1]=4 119 B3R0.1 CC[Hg]Cl S659541 [2,0,0,0,0,0|2,0,0]=4 120 B3R0.1 NCCN S573019 [2,0,0,0,0,0|2,0,0]=4 121 B3R0.1 [O-]CC[O-] R647071 [2,0,0,0,0,0|1,0,1]=4 122 B3R0.2 CC(=O)O R252506 [2,0,0,0,0,0|1,0,1]=4 123 B3R0.2 CC(=O)O R252999 [2,0,0,0,0,0|1,0,1]=4 124 B3R0.2 CC(C)N CDS000378 [2,0,0,0,0,0|1,0,0]=3 125 B3R0.2 CN(C)C S434639 [2,0,0,0,0,0|1,0,0]=3 126 B3R0.2 CS(=O)[O-] S946621 [2,0,0,0,0,0|2,0,0]=4 127 B5R0.3 C(=O)C(S)CO S612626 [1,1,0,0,0,0|1,0,0]=3 128 B5R0.3 C/C(=C\Br)/CO S881295 [1,1,0,0,0,0|1,0,1]=4 129 B5R0.3 C=CC(C)C#N PH011344 [1,1,0,0,0,0|0,0,2]=4 130 B5R0.3 C=CC(O)CBr TMT00686 [1,1,0,0,0,0|1,0,1]=4 131 B5R0.3 CC(CN)CO CDS010871 [1,1,0,0,0,0|0,0,1]=3 132 B5R0.3 CCC(C)NN PH019109 [1,1,0,0,0,0|1,0,1]=4 133 B5R0.3 CCC(N)CC TMT00064 [1,1,0,0,0,0|1,0,1]=4 134 B5R0.3 CCC(O)CBr PH018186 [1,1,0,0,0,0|1,0,1]=4 135 B5R0.3 CCC(O)CN CDS000624 [1,1,0,0,0,0|1,0,1]=4 136 B5R0.3 NC(CBr)CBr R150371 [1,1,0,0,0,0|2,0,0]=4 137 B5R0.3 NCC(Br)CBr R151203 [1,1,0,0,0,0|2,0,0]=4 138 B5R0.3 NCC(CN)N S741841 [1,1,0,0,0,0|2,0,0]=4 139 B5R0.3 OC(CF)CBr CDS019708 [1,1,0,0,0,0|2,0,0]=4 140 B5R0.4 CC(C)(O)CN CDS007515 [1,1,0,0,0,0|1,0,0]=3 141 B5R0.5 C=C(C)C(=O)C CDS000556 [1,1,0,0,0,0|0,0,2]=4 142 B5R0.5 C=C(C)C(=O)[O-] S457930 [1,1,0,0,0,0|0,0,2]=4 143 B5R0.5 C=C(C)C(=O)[O-] S460389 [1,1,0,0,0,0|0,0,2]=4 144 B5R0.5 C=C(C)C(=O)[O-] S461806 [1,1,0,0,0,0|0,0,2]=4 145 B5R0.5 C=C(C)C(C)O T277479 [1,1,0,0,0,0|1,0,1]=4 146 B5R0.5 CC(=O)C(C)F CDS002853 [1,1,0,0,0,0|1,0,0]=3 147 B5R0.5 CC(=S)N(C)C S622877 [1,1,0,0,0,0|1,1,0]=4 148 B5R0.5 CC(C)C(=N)N CDS015019 [1,1,0,0,0,0|1,0,0]=3 149 B5R0.5 CC(C)C(=S)N PH006913 [1,1,0,0,0,0|0,1,0]=3 150 B5R0.5 CC(O)C(=O)[O-] S933260 [1,1,0,0,0,0|1,0,0]=3 151 B5R0.2 C#CCSCC R436380 [1,1,0,0,0,0|1,0,1]=4 152 B5R0.2 C(=O)CCC=C CDS000721 [1,1,0,0,0,0|0,0,1]=3 153 B5R0.2 C=C=CCCI T230871 [1,1,0,0,0,0|2,0,0]=4 154 B5R0.2 C=CCNCC PH014544 [1,1,0,0,0,0|1,0,0]=3 155 B5R0.2 C=CCSCC S620327 [1,1,0,0,0,0|1,0,0]=3 156 B5R0.2 C=CSCCO PH007226 [1,1,0,0,0,0|2,0,0]=4 157 B5R0.2 CCC/C=N/O S429139 [1,1,0,0,0,0|0,0,1]=3 158 B5R0.2 CCCCSC S447420 [1,1,0,0,0,0|0,1,1]=4 159 B5R0.2 CCCC[Hg]Cl S829617 [1,1,0,0,0,0|1,0,1]=4 160 B5R0.2 CCCNCC CDS000615 [1,1,0,0,0,0|1,0,1]=4 161 B5R0.2 CCCOCC CDS000380 [1,1,0,0,0,0|1,0,1]=4 162 B5R0.2 CCOCCN CDS000379 [1,1,0,0,0,0|1,0,1]=4 163 B5R0.2 CCSCCO PH011451 [1,1,0,0,0,0|0,0,2]=4 164 B5R0.2 CNCCCBr PH013730 [1,1,0,0,0,0|1,0,1]=4 165 B5R0.2 COCCSC S698245 [1,1,0,0,0,0|2,0,0]=4 166 B5R0.2 CSCCC#N T160407 [1,1,0,0,0,0|1,0,1]=4 167 B7R0.2 C=C(CO)CC(C)C T296279 [0,2,0,0,0,0|0,0,1]=3 168 B7R0.2 C=C(Cl)C[C@H](O)CO T269794 [0,2,0,0,0,0|2,0,0]=4 169 B7R0.2 C=CC(C)OC(=O)C S413755 [0,2,0,0,0,0|1,0,1]=4 170 B7R0.2 C=CC(O)CC(C)C PH008414 [0,2,0,0,0,0|1,0,0]=3 171 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,2,0,0,0,0|1,0,1]=4 172 B7R0.2 CC(C)CC(=O)C#N R260371 [0,2,0,0,0,0|0,0,0]=2 173 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [0,2,0,0,0,0|0,0,2]=4 174 B7R0.2 CC(C)OC(=O)CS S593931 [0,2,0,0,0,0|1,0,0]=3 175 B7R0.2 CC(C)OC(=O)NF PH009513 [0,2,0,0,0,0|1,0,0]=3 176 B7R0.2 CC(CCl)CN(C)C R276561 [0,2,0,0,0,0|2,0,0]=4 177 B7R0.2 CC(CN)CN(C)C CBR00154 [0,2,0,0,0,0|2,0,0]=4 178 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,2,0,0,0,0|1,0,0]=3 179 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,2,0,0,0,0|0,0,0]=2 180 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,2,0,0,0,0|1,0,0]=3 181 B7R0.2 CCC(O)CC(C)C S447455 [0,2,0,0,0,0|0,0,2]=4 182 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,2,0,0,0,0|0,0,0]=2 183 B7R0.2 CN(C)CC(=O)NN CDS000357 [0,2,0,0,0,0|1,0,0]=3 184 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,2,0,0,0,0|0,0,0]=2 185 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,2,0,0,0,0|1,0,1]=4 186 B7R0.2 COC(=O)CC(C)Cl S559458 [0,2,0,0,0,0|1,0,0]=3 187 B7R0.2 COC(=O)NC(C)C PH006940 [0,2,0,0,0,0|1,0,0]=3 188 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,2,0,0,0,0|1,0,0]=3 189 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,2,0,0,0,0|1,0,0]=3 190 B7R0.2 O=[N+]([O-])CC(Cl)CCl S885096 [0,2,0,0,0,0|2,0,0]=4 191 B7R0.3 C=CCCC(O)CC PH011335 [0,2,0,0,0,0|2,0,0]=4 192 B7R0.3 C=CCOC(C)C=C T284599 [0,2,0,0,0,0|1,0,1]=4 193 B7R0.3 C=CCSC(C)CC S366307 [0,2,0,0,0,0|1,0,0]=3 194 B7R0.3 CC(CN)OCCO PH007420 [0,2,0,0,0,0|0,0,2]=4 195 B7R0.3 CCCN[C@@H](C)CO PH014617 [0,2,0,0,0,0|1,0,1]=4 196 B7R0.3 CCCN[C@H](C)CO PH014618 [0,2,0,0,0,0|1,0,1]=4 197 B7R0.3 CCCSC(C)CC S570672 [0,2,0,0,0,0|1,0,1]=4 198 B7R0.5 C(=O)NC(C)C(=O)O L159670 [0,2,0,0,0,0|1,0,1]=4 199 B7R0.5 C/C(=C\C#N)/C(C)C PH010111 [0,2,0,0,0,0|1,0,1]=4 200 B7R0.5 C=C(CCC)C(C)C R289221 [0,2,0,0,0,0|1,0,1]=4 201 B7R0.5 C=CCC(O)C(=C)C S881163 [0,2,0,0,0,0|2,0,0]=4 202 B7R0.5 CC(C)C(N)CCO BBO000682 [0,2,0,0,0,0|0,0,2]=4 203 B7R0.5 CC(CCN)N(C)C CBR00152 [0,2,0,0,0,0|1,0,1]=4 204 B7R0.5 CC(CCO)N(C)C CBR00155 [0,2,0,0,0,0|0,0,2]=4 205 B7R0.5 CC(OC=O)C(=O)O PH007044 [0,2,0,0,0,0|1,0,1]=4 206 B7R0.5 CC/C=C(\C)/C(C)C R289558 [0,2,0,0,0,0|1,0,1]=4 207 B7R0.5 CCCC(C)C(C)O S433373 [0,2,0,0,0,0|1,0,1]=4 208 B7R0.5 COCC(=O)C(C)C CDS024045 [0,2,0,0,0,0|2,0,0]=4 209 B7R0.7 C=CCC(O)/C=C\C S505013 [0,2,0,0,0,0|2,0,0]=4 210 B7R0.7 C=CCC(O)CCC S350389 [0,2,0,0,0,0|2,0,0]=4 211 B7R0.7 CCCC(C)CC#N PH002982 [0,2,0,0,0,0|1,0,1]=4 212 B7R0.7 CCOC(C)CCO S322008 [0,2,0,0,0,0|0,0,2]=4 213 B7R0.7 CCOC(C)CNC CBR01487 [0,2,0,0,0,0|2,0,0]=4 214 B7R0.10 C=CC(C)C(O)C=C T288918 [0,2,0,0,0,0|1,0,1]=4 215 B7R0.10 C=C[C@@H](O)[C@@H](O)CO T269530 [0,2,0,0,0,0|2,0,0]=4 216 B7R0.11 C=CCC(C)(C)CO T273422 [0,2,0,0,0,0|1,0,0]=3 217 B7R0.11 C=CCC(C)(O)CC S411957 [0,2,0,0,0,0|1,0,0]=3 218 B7R0.11 CCCC(C)(C)CC R289418 [0,2,0,0,0,0|1,0,1]=4 219 B7R0.11 CCCC(C)(O)CC S426865 [0,2,0,0,0,0|1,0,1]=4 220 B7R0.11 CNCC(C)(C)CO CBR00150 [0,2,0,0,0,0|2,0,0]=4 221 B7R0.11 COC(C)(C)CCN CBR01630 [0,2,0,0,0,0|1,0,1]=4 222 B7R0.11 COCC(C)(C)CN CBR00889 [0,2,0,0,0,0|2,0,0]=4 223 B7R0.12 CCC(CC)N=C=O CDS019809 [0,2,0,0,0,0|1,0,1]=4 224 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,2,0,0,0,0|0,0,0]=2 225 B7R0.9 CC(=O)CC(F)(F)F CDS003132 [0,2,0,0,0,0|2,0,0]=4 226 B7R0.9 CC(C)(C)NC(=S)N PH011066 [0,2,0,0,0,0|1,1,0]=4 227 B7R0.9 CC(C)CC(C)(C)N CBR01536 [0,2,0,0,0,0|1,0,1]=4 228 B7R0.9 CC(C)CC(C)(C)O S679178 [0,2,0,0,0,0|0,0,2]=4 229 B7R0.9 CC(C)CS(=O)(=O)[S-] S64026 [0,2,0,0,0,0|1,0,0]=3 230 B7R0.9 CC(C)NS(=O)(=O)C PH007925 [0,2,0,0,0,0|2,0,0]=4 231 B7R0.9 CC(C)NS(=O)(=O)Cl CDS007305 [0,2,0,0,0,0|2,0,0]=4 232 B7R0.9 CC(C)NS(=O)(=O)O PH009579 [0,2,0,0,0,0|2,0,0]=4 233 B7R0.9 CC(O)CC(C)(C)S CDS012171 [0,2,0,0,0,0|0,0,2]=4 234 B7R0.9 CN(C)CC(C)(C)N CBR01568 [0,2,0,0,0,0|2,0,0]=4 235 B7R0.9 CS(=O)(=O)CC(=O)N S614475 [0,2,0,0,0,0|2,0,0]=4 236 B7R0.9 CS(=O)(=O)CC(=O)O CDS014245 [0,2,0,0,0,0|2,0,0]=4 237 B7R0.9 O=C(Cl)CC(F)(F)F CDS010609 [0,2,0,0,0,0|2,0,0]=4 238 B7R0.16 C=C(C)C(C)C(=O)C S304417 [0,2,0,0,0,0|0,0,2]=4 239 B7R0.16 CC(Br)C(Br)C(=O)O S706906 [0,2,0,0,0,0|1,0,0]=3 240 B7R0.16 CC(O)C(Cl)C(=O)O PH007142 [0,2,0,0,0,0|1,0,0]=3 241 B7R0.16 CC(O)C(N)C(=O)N S781339 [0,2,0,0,0,0|1,0,0]=3 242 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [0,2,0,0,0,0|1,0,1]=4 243 B7R0.16 O=C(O)C(F)C(Cl)Cl S28488 [0,2,0,0,0,0|2,0,0]=4 244 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,2,0,0,0,0|0,0,0]=2 245 B7R0.13 C=CC(C)(O)C(C)C PH007071 [0,2,0,0,0,0|1,0,0]=3 246 B7R0.14 C(=O)C(C)C(F)(F)F CDS021440 [0,2,0,0,0,0|2,0,0]=4 247 B7R0.14 C/C=C(\C)/C(C)(C)C R289345 [0,2,0,0,0,0|1,0,1]=4 248 B7R0.14 C=CC(C)C(C)(C)O S433365 [0,2,0,0,0,0|1,0,0]=3 249 B7R0.14 C=CC(O)[Si](C)(C)C R173983 [0,2,0,0,0,0|1,1,0]=4 250 B7R0.15 C(=O)C(CC)C(C)C S416274 [0,2,0,0,0,0|0,0,0]=2 251 B7R0.4 C=COCCN(C)C S441066 [0,2,0,0,0,0|2,0,0]=4 252 B7R0.4 C=CSCCN(C)C S339865 [0,2,0,0,0,0|2,0,0]=4 253 B7R0.4 CC(C)CNCCO CBR01428 [0,2,0,0,0,0|0,0,2]=4 254 B7R0.4 CC(C)CSCCO PH017930 [0,2,0,0,0,0|0,0,2]=4 255 B7R0.4 CC(C)OCCC#N S563188 [0,2,0,0,0,0|1,0,1]=4 256 B7R0.4 CC(C)OCCCO CBR02059 [0,2,0,0,0,0|0,0,2]=4 257 B7R0.4 CC(C)OCCNN PH019433 [0,2,0,0,0,0|1,0,1]=4 258 B7R0.4 CC/C=C/CC(C)C R289604 [0,2,0,0,0,0|1,0,0]=3 259 B7R0.4 CCC/C=C/C(C)C R289590 [0,2,0,0,0,0|1,0,1]=4 260 B7R0.4 CCC/C=C/C(C)C S369713 [0,2,0,0,0,0|1,0,1]=4 261 B7R0.4 CCCCSC(C)C S570605 [0,2,0,0,0,0|1,0,1]=4 262 B7R0.4 CCCSCC(C)C S547131 [0,2,0,0,0,0|1,0,1]=4 263 B7R0.4 COCCNC(C)C CDS000174 [0,2,0,0,0,0|0,0,2]=4 264 B7R0.6 C=C(C)COC(=O)N S352055 [0,2,0,0,0,0|0,0,2]=4 265 B7R0.6 CC(=NNC(=O)N)C S449784 [0,2,0,0,0,0|1,0,1]=4 266 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,2,0,0,0,0|2,0,0]=4 267 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,2,0,0,0,0|0,0,1]=3 268 B7R0.6 CC(C)/C=C/C(C)C R289566 [0,2,0,0,0,0|1,0,1]=4 269 B7R0.6 CC(C)CCC(=N)N CBR00806 [0,2,0,0,0,0|1,0,0]=3 270 B7R0.6 CC(C)CCC(=N)N PH014985 [0,2,0,0,0,0|1,0,0]=3 271 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,2,0,0,0,0|0,0,0]=2 272 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [0,2,0,0,0,0|1,0,1]=4 273 B7R0.6 CC(C)CC[C@@H](C)N S408158 [0,2,0,0,0,0|1,0,1]=4 274 B7R0.6 CC(C)CNC(C)C CBR01340 [0,2,0,0,0,0|1,0,1]=4 275 B7R0.6 CC(C)COC(=O)N S362840 [0,2,0,0,0,0|0,0,0]=2 276 B7R0.6 CC(C)CSC(C)C S547204 [0,2,0,0,0,0|1,0,1]=4 277 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,2,0,0,0,0|0,0,0]=2 278 B7R0.6 CN(C)CCC(=N)S PH015242 [0,2,0,0,0,0|1,1,0]=4 279 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,2,0,0,0,0|1,0,0]=3 280 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,2,0,0,0,0|1,0,0]=3 281 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,2,0,0,0,0|1,0,0]=3 282 B7R0.8 CC(C)(C)SCCO R395358 [0,2,0,0,0,0|0,0,2]=4 283 B7R0.8 CCNCC(C)(C)O S373400 [0,2,0,0,0,0|1,0,1]=4 284 B7R0.8 CNCCC(C)(C)O CBR00149 [0,2,0,0,0,0|1,0,1]=4 285 B5R1.3 CNC1CC1 CDS021441 [1,0,0,1,0,0|1,0,1]=4 286 B5R1.4 CC1CC1N CDS012259 [1,0,0,1,0,0|1,0,0]=3 287 B5R1.1 C1=CCNC1 ANV00248 [1,0,0,1,0,0|2,0,0]=4 288 B5R1.1 C1=NNCC1 CDS000117 [1,0,0,1,0,0|2,0,0]=4 289 B7R1.1 BrCC1CCCC1 CDS005521 [0,1,0,1,0,0|1,0,1]=4 290 B7R1.1 CCC1C=CCC1 S416223 [0,1,0,1,0,0|1,0,1]=4 291 B7R1.1 CNC1CCCC1 CDS004583 [0,1,0,1,0,0|1,0,1]=4 292 B7R1.1 CN[C@@H]1CCNC1 CDS000051 [0,1,0,1,0,0|1,0,1]=4 293 B7R1.1 CN[C@H]1CCNC1 CDS000053 [0,1,0,1,0,0|1,0,1]=4 294 B7R1.1 COC1C=CCC1 S702501 [0,1,0,1,0,0|1,0,1]=4 295 B7R1.1 COC1CCNC1 CDS009205 [0,1,0,1,0,0|1,0,1]=4 296 B7R1.1 ClCC1CCOC1 CDS022549 [0,1,0,1,0,0|0,0,2]=4 297 B7R1.1 NCC1CCCC1 SYX00193 [0,1,0,1,0,0|1,0,1]=4 298 B7R1.1 NCC1CCNC1 CDS009628 [0,1,0,1,0,0|1,0,1]=4 299 B7R1.2 CC1CNC(=S)S1 S920002 [0,1,0,1,0,0|1,1,0]=4 300 B7R1.2 CC1COC(=O)C1 PH007953 [0,1,0,1,0,0|0,0,0]=2 301 B7R1.2 CC1COC(=O)N1 CBR01603 [0,1,0,1,0,0|1,0,0]=3 302 B7R1.2 CC1COS(=O)O1 S409928 [0,1,0,1,0,0|2,0,0]=4 303 B7R1.2 CC1OC(=O)CS1 PH007278 [0,1,0,1,0,0|1,0,0]=3 304 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,1,0,1,0,0|1,0,0]=3 305 B7R1.2 O=C1CC(CO1)O S672874 [0,1,0,1,0,0|1,0,0]=3 306 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,1,0,1,0,0|1,0,0]=3 307 B7R1.3 CC1CNCCO1 CDS022716 [0,1,0,1,0,0|1,0,1]=4 308 B7R1.4 CC1CCCC1C R289701 [0,1,0,1,0,0|1,0,1]=4 309 B7R1.4 CC1CCCC1O CDS001174 [0,1,0,1,0,0|1,0,1]=4 310 B7R1.4 OC1C=CCC1O PH007055 [0,1,0,1,0,0|2,0,0]=4 311 B7R1.5 CC1CC1CNN PH019040 [0,1,0,1,0,0|1,0,1]=4 312 B7R1.6 NCCC1CCC1 CBR02277 [0,1,0,1,0,0|1,0,1]=4 313 B7R1.6 NNCC1CCC1 PH019044 [0,1,0,1,0,0|2,0,0]=4 314 B7R1.6 O=C=NC1CCC1 CDS019187 [0,1,0,1,0,0|1,0,1]=4 315 B7R1.15 CC1NC(=O)C1C T173835 [0,1,0,1,0,0|1,0,0]=3 316 B7R1.15 CC1NC(=O)C1C T173843 [0,1,0,1,0,0|1,0,0]=3 317 B7R1.21 CCCC1(CC1)N CBR00865 [0,1,0,1,0,0|1,0,1]=4 318 B7R1.22 CCC(N)C1CC1 CBR01739 [0,1,0,1,0,0|1,0,1]=4 319 B7R1.22 [C-]#[N+]C(C)C1CC1 PH016020 [0,1,0,1,0,0|2,0,0]=4 320 B7R1.25 CC1(COC1)CBr CDS007824 [0,1,0,1,0,0|2,0,0]=4 321 B7R1.25 CC1(COC1)CN CDS019169 [0,1,0,1,0,0|2,0,0]=4 322 B7R1.25 CC1(CSC1)CO SYX00240 [0,1,0,1,0,0|2,0,0]=4 323 B7R1.12 CC1CC1C(=O)N EME00444 [0,1,0,1,0,0|0,0,0]=2 324 B7R1.16 O=S1(=O)CC(C1)Cl SYX00116 [0,1,0,1,0,0|2,0,0]=4 325 B7R1.20 CC(=O)CC1CC1 PH014420 [0,1,0,1,0,0|0,0,0]=2 326 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,1,0,1,0,0|0,0,0]=2 327 B7R1.32 CC1(CC1(C)C)C R289647 [0,1,0,1,0,0|1,0,1]=4 328 B7R1.19 CC(C)C1(CC1)N CBR00890 [0,1,0,1,0,0|1,0,1]=4 329 B7R1.7 CCCNC1CC1 CBR00141 [0,1,0,1,0,0|1,0,1]=4 330 B7R1.7 CCNCC1CC1 CBR01783 [0,1,0,1,0,0|1,0,1]=4 331 B7R1.7 NNCCC1CC1 PH019451 [0,1,0,1,0,0|1,0,1]=4 332 B7R1.7 O=COCC1CO1 PH008850 [0,1,0,1,0,0|1,0,0]=3 333 B7R1.14 CC1(CCCN1)C CDS009329 [0,1,0,1,0,0|1,0,1]=4 334 B7R1.14 CC1(COCN1)C S942308 [0,1,0,1,0,0|1,0,1]=4 335 B7R1.14 CC1(NCCS1)C CDS000182 [0,1,0,1,0,0|0,1,1]=4 336 B7R1.26 CC(C)(C)C1CO1 CDS001448 [0,1,0,1,0,0|0,0,2]=4 337 B7R1.26 CC(C)(O)C1CC1 S671177 [0,1,0,1,0,0|1,0,1]=4