0 B4R0.1 C#CC(C)N CDS010388 [0,0,0,0,0,0|2,0,1]=3 1 B4R0.1 C=C(C)CN CDS003053 [0,0,0,0,0,0|2,0,1]=3 2 B4R0.1 CC(=O)CN CDS020585 [0,0,0,0,0,0|1,0,2]=3 3 B4R0.1 CC(C)NN CDS002505 [0,0,0,0,0,0|3,0,0]=3 4 B4R0.1 CC(C)NN CDS002842 [0,0,0,0,0,0|3,0,0]=3 5 B4R0.1 CCB(O)O CDS003542 [0,0,0,0,0,0|3,0,0]=3 6 B4R0.1 CCC(=N)N CBR01339 [0,0,0,0,0,0|3,0,1]=4 7 B4R0.1 CCC(=O)[O-] CDS000543 [0,0,0,0,0,0|2,0,2]=4 8 B4R0.1 CCC(=S)N CDS000328 [0,0,0,0,0,0|2,1,1]=4 9 B4R0.1 CSC(=O)C CDS001513 [0,0,0,0,0,0|2,0,2]=4 10 B4R0.1 NCC(F)F CDS002768 [0,0,0,0,0,0|3,0,0]=3 11 B4R0.1 O=C(O)CS CDS000504 [0,0,0,0,0,0|1,1,1]=3 12 B4R0.1 O=C([O-])CO CDS000626 [0,0,0,0,0,0|1,0,2]=3 13 B4R0.1 O=S(O)O[TlH2] S826111 [0,0,0,0,0,0|4,0,0]=4 14 B3R0.1 C=CCN CDS000416 [1,0,0,0,0,0|1,0,2]=4 15 B3R0.1 CCCC S124796 [1,0,0,0,0,0|1,0,0]=2 16 B3R0.1 CCNC CDS013740 [1,0,0,0,0,0|2,0,0]=3 17 B3R0.1 CC[Hg]Cl S659541 [1,0,0,0,0,0|2,0,0]=3 18 B3R0.1 N#CCN R288616 [1,0,0,0,0,0|2,0,1]=4 19 B3R0.1 NCCN S573019 [1,0,0,0,0,0|2,0,0]=3 20 B3R0.1 [O-]CC[O-] R647071 [1,0,0,0,0,0|0,0,2]=3 21 B3R0.2 BC(=O)O R277436 [1,0,0,0,0,0|1,0,2]=4 22 B3R0.2 CC(=O)O R252506 [1,0,0,0,0,0|0,0,2]=3 23 B3R0.2 CC(=O)O R252999 [1,0,0,0,0,0|0,0,2]=3 24 B3R0.2 CC(C)N CDS000378 [1,0,0,0,0,0|1,0,0]=2 25 B3R0.2 CN(C)C S434639 [1,0,0,0,0,0|2,0,0]=3 26 B3R0.2 CS(=O)[O-] S946621 [1,0,0,0,0,0|1,0,2]=4 27 B5R0.1 C(=O)CC(C)O CDS019977 [0,1,0,0,0,0|0,0,1]=2 28 B5R0.1 C(=O)NC(C)C S378380 [0,1,0,0,0,0|1,0,2]=4 29 B5R0.1 C=C(C)CSC S866024 [0,1,0,0,0,0|1,1,1]=4 30 B5R0.1 CC(=O)CCN OTV000740 [0,1,0,0,0,0|1,0,2]=4 31 B5R0.1 CC(Br)CC#N CDS003547 [0,1,0,0,0,0|2,0,0]=3 32 B5R0.1 CC(C)C=NO S388378 [0,1,0,0,0,0|1,0,1]=3 33 B5R0.1 CC(C)CCCl S564524 [0,1,0,0,0,0|2,0,0]=3 34 B5R0.1 CC(O)CNN CBR01627 [0,1,0,0,0,0|1,0,0]=2 35 B5R0.1 CN(C)CCBr PH011840 [0,1,0,0,0,0|3,0,0]=4 36 B5R0.1 CN(C)CCO S573124 [0,1,0,0,0,0|2,0,0]=3 37 B5R0.1 CNCC(=O)C CBR02406 [0,1,0,0,0,0|1,0,2]=4 38 B5R0.1 CNCC(C)C CDS000422 [0,1,0,0,0,0|2,0,0]=3 39 B5R0.1 COCC(=N)N CBR01671 [0,1,0,0,0,0|2,0,1]=4 40 B5R0.1 COCC(=O)N S371874 [0,1,0,0,0,0|1,0,2]=4 41 B5R0.1 COC[C@@H](C)N CDS023796 [0,1,0,0,0,0|1,0,0]=2 42 B5R0.1 COC[C@H](C)N CDS001149 [0,1,0,0,0,0|1,0,0]=2 43 B5R0.1 N=C(N)CCO PH014361 [0,1,0,0,0,0|2,0,1]=4 44 B5R0.1 O=C(O)C[Hg]Cl S881910 [0,1,0,0,0,0|2,0,1]=4 45 B5R0.3 C(=O)C(S)CO S612626 [0,1,0,0,0,0|0,1,1]=3 46 B5R0.3 C/C(=C\Br)/CO S881295 [0,1,0,0,0,0|1,0,1]=3 47 B5R0.3 C/C(=N\O)/CS R262161 [0,1,0,0,0,0|0,1,1]=3 48 B5R0.3 C=CC(C)C#N PH011344 [0,1,0,0,0,0|2,0,1]=4 49 B5R0.3 C=CC(O)CBr TMT00686 [0,1,0,0,0,0|1,0,1]=3 50 B5R0.3 CC(CN)CO CDS010871 [0,1,0,0,0,0|1,0,0]=2 51 B5R0.3 CCC(=O)CO R277614 [0,1,0,0,0,0|0,0,2]=3 52 B5R0.3 CCC(C)NN PH019109 [0,1,0,0,0,0|2,0,0]=3 53 B5R0.3 CCC(N)CC TMT00064 [0,1,0,0,0,0|2,0,0]=3 54 B5R0.3 CCC(O)CBr PH018186 [0,1,0,0,0,0|1,0,0]=2 55 B5R0.3 CCC(O)CN CDS000624 [0,1,0,0,0,0|1,0,0]=2 56 B5R0.3 CCN(O)CC S623067 [0,1,0,0,0,0|2,0,0]=3 57 B5R0.3 CC[Tl](Br)CC S837075 [0,1,0,0,0,0|3,0,0]=4 58 B5R0.3 CC[Tl](I)CC S837083 [0,1,0,0,0,0|3,0,0]=4 59 B5R0.3 CNC(=O)CCl OTV000964 [0,1,0,0,0,0|1,0,2]=4 60 B5R0.3 N#CC(Cl)CCl PH011445 [0,1,0,0,0,0|2,0,1]=4 61 B5R0.3 NC(CBr)CBr R150371 [0,1,0,0,0,0|2,0,0]=3 62 B5R0.3 NCC(Br)CBr R151203 [0,1,0,0,0,0|2,0,0]=3 63 B5R0.3 NCC(CN)N S741841 [0,1,0,0,0,0|2,0,0]=3 64 B5R0.3 OC(CF)CBr CDS019708 [0,1,0,0,0,0|1,0,0]=2 65 B5R0.4 CC(C)(O)CN CDS007515 [0,1,0,0,0,0|1,0,0]=2 66 B5R0.5 C=C(C)C(C)O T277479 [0,1,0,0,0,0|1,0,1]=3 67 B5R0.5 CC(=O)C(C)F CDS002853 [0,1,0,0,0,0|1,0,2]=4 68 B5R0.5 CC(C)C(=N)N CDS015019 [0,1,0,0,0,0|2,0,1]=4 69 B5R0.5 CC(C)C(=S)N PH006913 [0,1,0,0,0,0|1,1,1]=4 70 B5R0.5 CC(O)C(=O)[O-] S933260 [0,1,0,0,0,0|0,0,2]=3 71 B5R0.5 O=C(O)C(=O)O S647829 [0,1,0,0,0,0|1,0,2]=4 72 B5R1.2 O=C1CSC1 SYX00053 [0,0,0,1,0,0|0,1,2]=4 73 B5R1.3 CNC1CC1 CDS021441 [0,0,0,1,0,0|3,0,0]=4 74 B5R1.4 CC1CC1N CDS012259 [0,0,0,1,0,0|2,0,0]=3 75 B4R0.2 C#CCON SYX00221 [1,1,0,0,0,0|0,0,2]=4 76 B4R0.2 C=CCCN CDS021978 [1,1,0,0,0,0|1,0,1]=4 77 B4R0.2 CCCC[NH3+] S342920 [1,1,0,0,0,0|1,0,0]=3 78 B4R0.2 CC[PbH2]CC S818542 [1,1,0,0,0,0|1,0,0]=3 79 B4R0.2 CNCC#N CDS000167 [1,1,0,0,0,0|1,0,1]=4 80 B4R0.2 CNCC#N S570885 [1,1,0,0,0,0|1,0,1]=4 81 B4R0.2 N#CCCI PH007185 [1,1,0,0,0,0|1,0,1]=4 82 B4R0.2 N#CCCN CDS007521 [1,1,0,0,0,0|1,0,1]=4 83 B4R0.2 N#CCCS OTV000794 [1,1,0,0,0,0|0,1,1]=4 84 B4R0.2 NCCCF CDS007794 [1,1,0,0,0,0|1,0,0]=3 85 B4R0.2 OC/C=C/Br S880973 [1,1,0,0,0,0|0,0,2]=4 86 B4R0.2 OCCCF CDS002969 [1,1,0,0,0,0|0,0,0]=2 87 B4R0.2 OCNCCl R464872 [1,1,0,0,0,0|1,0,0]=3 88 B4R0.2 SCCCN OTV000791 [1,1,0,0,0,0|0,1,0]=3 89 B4R0.3 C[N+](C)(C)C S433764 [1,1,0,0,0,0|2,0,0]=4 90 B4R0.3 C[N+](C)(C)C S933384 [1,1,0,0,0,0|2,0,0]=4 91 B4R0.3 C[SH+](C)(C)O S311383 [1,1,0,0,0,0|1,0,0]=3 92 B4R0.3 O=S(=O)(O)O R278998 [1,1,0,0,0,0|2,0,0]=4 93 B6R0.1 C(=O)CC(C)OC T278319 [0,2,0,0,0,0|0,0,1]=3 94 B6R0.1 C/C=C/[C@H](C)CC R289493 [0,2,0,0,0,0|2,0,0]=4 95 B6R0.1 C/C=C\C(C)CC R289485 [0,2,0,0,0,0|2,0,0]=4 96 B6R0.1 C=C(CO)CCO T293814 [0,2,0,0,0,0|0,0,2]=4 97 B6R0.1 CC(CO)CCN CDS000171 [0,2,0,0,0,0|1,0,0]=3 98 B6R0.1 CC/C=C(\C)/CO S888702 [0,2,0,0,0,0|1,0,1]=4 99 B6R0.1 CCC(=O)COC CDS024044 [0,2,0,0,0,0|0,0,2]=4 100 B6R0.1 CCC(C)CCN CBR00385 [0,2,0,0,0,0|2,0,0]=4 101 B6R0.1 CCC(C)NC=O S620394 [0,2,0,0,0,0|1,0,1]=4 102 B6R0.1 CCCC(C)NC PH018184 [0,2,0,0,0,0|2,0,0]=4 103 B6R0.1 CCCC(N)CC CBR01120 [0,2,0,0,0,0|2,0,0]=4 104 B6R0.1 CCNC(C)CC CBR00870 [0,2,0,0,0,0|2,0,0]=4 105 B6R0.1 CC[C@@H](N)CC#N CDS005516 [0,2,0,0,0,0|2,0,0]=4 106 B6R0.1 CC[C@H](N)COC PH019017 [0,2,0,0,0,0|1,0,0]=3 107 B6R0.1 CNC(C)CCO CBR02003 [0,2,0,0,0,0|1,0,0]=3 108 B6R0.1 COCC(O)CCl S615455 [0,2,0,0,0,0|0,0,0]=2 109 B6R0.1 COCC(O)CN CDS009718 [0,2,0,0,0,0|0,0,0]=2 110 B6R0.1 C[C@@H](CO)CCN CDS000036 [0,2,0,0,0,0|1,0,0]=3 111 B6R0.1 N/C(=N\O)/CCO CBR01465 [0,2,0,0,0,0|1,0,1]=4 112 B6R0.2 C=C(C)CC(C)C R289256 [0,2,0,0,0,0|2,0,0]=4 113 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,2,0,0,0,0|1,0,1]=4 114 B6R0.2 CC(Cl)CC(=O)O S419621 [0,2,0,0,0,0|1,0,0]=3 115 B6R0.3 C#CC(O)C(C)C CDS001233 [0,2,0,0,0,0|1,0,0]=3 116 B6R0.3 C=CC(C)C(C)C R289299 [0,2,0,0,0,0|2,0,0]=4 117 B6R0.3 C=CC(O)C(C)C S442062 [0,2,0,0,0,0|1,0,0]=3 118 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [0,2,0,0,0,0|1,0,1]=4 119 B6R0.3 CC(CN)C(=O)O CDS014136 [0,2,0,0,0,0|1,0,0]=3 120 B6R0.3 CC(CS)C(=O)O CDS000283 [0,2,0,0,0,0|0,1,0]=3 121 B6R0.3 CC(N)C(C)CO PH007413 [0,2,0,0,0,0|1,0,0]=3 122 B6R0.3 CC(O)C(=O)NN PH018680 [0,2,0,0,0,0|0,0,2]=4 123 B6R0.3 CC(O)C(C)CO S309524 [0,2,0,0,0,0|0,0,0]=2 124 B6R0.3 CCC(C)C(=O)N S799637 [0,2,0,0,0,0|1,0,1]=4 125 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [0,2,0,0,0,0|1,0,1]=4 126 B6R0.3 CCC(O)C(=O)O CDS000492 [0,2,0,0,0,0|0,0,1]=3 127 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,2,0,0,0,0|0,0,2]=4 128 B6R0.3 CN(C)C(=O)CO CDS023758 [0,2,0,0,0,0|0,0,2]=4 129 B6R0.3 CNC(C)C(C)C CBR00876 [0,2,0,0,0,0|2,0,0]=4 130 B6R0.3 COC(=O)C(C)N S378909 [0,2,0,0,0,0|1,0,1]=4 131 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,2,0,0,0,0|0,0,1]=3 132 B6R0.3 C[C@@H](CO)N(C)C T260711 [0,2,0,0,0,0|1,0,0]=3 133 B6R0.3 NCC(N)C(=O)O R278769 [0,2,0,0,0,0|1,0,1]=4 134 B6R0.4 C=CCCC(C)C R289442 [0,2,0,0,0,0|2,0,0]=4 135 B6R0.4 C=CCNC(C)C CBR02371 [0,2,0,0,0,0|2,0,0]=4 136 B6R0.4 C=COCC(=C)C T284386 [0,2,0,0,0,0|1,0,1]=4 137 B6R0.4 CC(C)CN=C=S CDS001467 [0,2,0,0,0,0|1,1,0]=4 138 B6R0.4 CC(C)OCCN CDS000373 [0,2,0,0,0,0|2,0,0]=4 139 B6R0.4 CCCSC(C)C S570702 [0,2,0,0,0,0|2,0,0]=4 140 B6R0.4 CSCCC(C)C S351520 [0,2,0,0,0,0|1,1,0]=4 141 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [0,2,0,0,0,0|2,0,0]=4 142 B6R0.5 C=CCC(C)(C)O S437506 [0,2,0,0,0,0|1,0,0]=3 143 B6R0.5 CC(C)(C)/C=N/O PH009800 [0,2,0,0,0,0|1,0,1]=4 144 B6R0.5 CC(C)(C)CC#N PH014763 [0,2,0,0,0,0|2,0,0]=4 145 B6R0.5 CC(C)(C)CCCl S416630 [0,2,0,0,0,0|2,0,0]=4 146 B6R0.5 CC(C)(Cl)CCCl S434116 [0,2,0,0,0,0|2,0,0]=4 147 B6R0.5 CC(C)(F)CCO PH018175 [0,2,0,0,0,0|1,0,0]=3 148 B6R0.5 CC(C)(O)C#CBr S881309 [0,2,0,0,0,0|1,0,1]=4 149 B6R0.5 CC(C)(O)CCCl CDS019086 [0,2,0,0,0,0|1,0,0]=3 150 B6R0.5 CC(C)(O)CCN CDS019270 [0,2,0,0,0,0|1,0,0]=3 151 B6R0.5 CCNC(C)(C)C CDS000392 [0,2,0,0,0,0|2,0,0]=4 152 B6R0.5 CNCC(C)(C)C CBR00855 [0,2,0,0,0,0|2,0,0]=4 153 B6R0.5 CNCC(C)(C)C CDS011416 [0,2,0,0,0,0|2,0,0]=4 154 B6R0.5 COCC(C)(C)N CBR00858 [0,2,0,0,0,0|1,0,0]=3 155 B6R0.5 OCCC(F)(F)F CDS014243 [0,2,0,0,0,0|2,0,0]=4 156 B6R0.8 C(=O)C(C)(C)CO R425931 [0,2,0,0,0,0|0,0,1]=3 157 B6R0.8 C=CC(C)(C)CC R289280 [0,2,0,0,0,0|2,0,0]=4 158 B6R0.8 CC(C)(C#N)CCl PH008506 [0,2,0,0,0,0|2,0,0]=4 159 B6R0.8 CC(Cl)(C=O)CCl PH007234 [0,2,0,0,0,0|1,0,1]=4 160 B6R0.8 CC(Cl)(CCl)CCl S392057 [0,2,0,0,0,0|2,0,0]=4 161 B6R0.8 ClCC(Cl)(Br)CBr S373303 [0,2,0,0,0,0|2,0,0]=4 162 B6R0.8 ClCC(Cl)(Cl)CCl PH011447 [0,2,0,0,0,0|2,0,0]=4 163 B6R0.8 O=P(O)(CO)CO S406821 [0,2,0,0,0,0|1,0,0]=3 164 B6R0.8 [NH2+](C)C(C)(C)CO R258164 [0,2,0,0,0,0|1,0,0]=3 165 B6R0.9 CCC(CC)CN CDS014133 [0,2,0,0,0,0|2,0,0]=4 166 B6R0.9 CCC(CC)NC CBR01265 [0,2,0,0,0,0|2,0,0]=4 167 B6R0.9 CCC(CN)OC CBR00912 [0,2,0,0,0,0|1,0,0]=3 168 B6R0.9 CCC(CN)OC CDS002072 [0,2,0,0,0,0|1,0,0]=3 169 B6R0.9 COC(CO)OC T281328 [0,2,0,0,0,0|0,0,0]=2 170 B6R0.7 CC(C)(O)C(=O)[O-] R288195 [0,2,0,0,0,0|0,0,2]=4 171 B6R0.7 CC(C)C(C)(C)N CBR02430 [0,2,0,0,0,0|2,0,0]=4 172 B6R0.7 CC(N)C(C)(C)C CDS001121 [0,2,0,0,0,0|2,0,0]=4 173 B6R0.7 CC(N)C(F)(F)F CDS019159 [0,2,0,0,0,0|2,0,0]=4 174 B6R0.7 CC(N)P(=O)(O)O R425923 [0,2,0,0,0,0|2,0,0]=4 175 B6R0.7 CC(O)C(C)(C)O S937371 [0,2,0,0,0,0|0,0,0]=2 176 B6R1.2 CC1CCNC1 CDS003772 [0,1,0,1,0,0|2,0,0]=4 177 B6R1.2 CC1NCCS1 CDS001533 [0,1,0,1,0,0|1,1,0]=4 178 B6R1.2 CC1SCCS1 CDS001515 [0,1,0,1,0,0|1,1,0]=4 179 B6R1.2 C[C@@H]1CCNC1 CDS006861 [0,1,0,1,0,0|2,0,0]=4 180 B6R1.2 C[C@H]1CCNC1 CDS009158 [0,1,0,1,0,0|2,0,0]=4 181 B6R1.2 OC1CCCO1 CDS007077 [0,1,0,1,0,0|1,0,0]=3 182 B6R1.2 OC1CNOC1 CBR01544 [0,1,0,1,0,0|0,0,0]=2 183 B6R1.2 O[C@H]1CCNC1 CDS003495 [0,1,0,1,0,0|1,0,0]=3 184 B6R1.3 CNCC1CC1 CBR00064 [0,1,0,1,0,0|2,0,0]=4 185 B6R1.3 NCCC1CC1 CDS004252 [0,1,0,1,0,0|2,0,0]=4 186 B6R1.5 CN1CC(C1)N CDS007511 [0,1,0,1,0,0|2,0,0]=4 187 B6R1.5 NC1CC(C1)O CDS022886 [0,1,0,1,0,0|1,0,0]=3 188 B6R1.5 O=C1CC(C1)Br SYX00267 [0,1,0,1,0,0|1,0,1]=4 189 B6R1.8 CC1OC1CO PH008155 [0,1,0,1,0,0|0,0,0]=2 190 B6R1.8 CCC1CC1N CDS012189 [0,1,0,1,0,0|2,0,0]=4 191 B6R1.9 CC1CC1(C)C R289639 [0,1,0,1,0,0|2,0,0]=4 192 B6R1.9 NC1CC1(F)F CDS001959 [0,1,0,1,0,0|2,0,0]=4 193 B6R1.11 CC(C)C1CC1 R289612 [0,1,0,1,0,0|2,0,0]=4 194 B6R1.11 CC(N)C1CC1 CDS018130 [0,1,0,1,0,0|2,0,0]=4 195 B6R1.11 C[C@@H](N)C1CC1 CDS000831 [0,1,0,1,0,0|2,0,0]=4 196 B6R1.4 CC1CCC1=O CDS021461 [0,1,0,1,0,0|1,0,1]=4 197 B6R1.6 BrCC1COC1 CDS024465 [0,1,0,1,0,0|1,0,0]=3 198 B6R1.6 COC1CNC1 CDS006482 [0,1,0,1,0,0|1,0,0]=3 199 B6R1.6 ICC1COC1 CDS024395 [0,1,0,1,0,0|1,0,0]=3 200 B6R1.6 N#CC1CCC1 CDS014291 [0,1,0,1,0,0|2,0,0]=4 201 B6R1.6 NCC1CCC1 CDS009558 [0,1,0,1,0,0|2,0,0]=4 202 B6R1.7 NCC1(CC1)O CDS009576 [0,1,0,1,0,0|1,0,0]=3