0 B4R0.2 C=CCCN CDS021978 [0,0,0,0,0,0|3,0,0]=3 1 B4R0.2 CCCC[NH3+] S342920 [0,0,0,0,0,0|2,0,1]=3 2 B4R0.2 CC[PbH2]CC S818542 [0,0,0,0,0,0|2,0,1]=3 3 B4R0.2 CNCC#N CDS000167 [0,0,0,0,0,0|3,0,1]=4 4 B4R0.2 CNCC#N S570885 [0,0,0,0,0,0|3,0,1]=4 5 B4R0.2 CS[PbH2]SC S549991 [0,0,0,0,0,0|4,0,0]=4 6 B4R0.2 N#CCCI PH007185 [0,0,0,0,0,0|3,0,1]=4 7 B4R0.2 N#CCCN CDS007521 [0,0,0,0,0,0|3,0,1]=4 8 B4R0.2 N#CCCS OTV000794 [0,0,0,0,0,0|3,0,1]=4 9 B4R0.2 NCCCF CDS007794 [0,0,0,0,0,0|3,0,1]=4 10 B4R0.2 OC/C=C/Br S880973 [0,0,0,0,0,0|3,0,0]=3 11 B4R0.2 OCCCF CDS002969 [0,0,0,0,0,0|2,0,2]=4 12 B4R0.2 OCNCCl R464872 [0,0,0,0,0,0|2,0,2]=4 13 B4R0.2 SCCCN OTV000791 [0,0,0,0,0,0|2,1,1]=4 14 B3R0.1 C=CCN CDS000416 [1,0,0,0,0,0|2,0,0]=3 15 B3R0.1 C=C[Hg]Cl S881899 [1,0,0,0,0,0|3,0,0]=4 16 B3R0.1 CCCC S124796 [1,0,0,0,0,0|1,0,1]=3 17 B3R0.1 CCNC CDS013740 [1,0,0,0,0,0|1,0,1]=3 18 B3R0.1 CC[Hg]Cl S659541 [1,0,0,0,0,0|2,0,0]=3 19 B3R0.1 N#CCN R288616 [1,0,0,0,0,0|2,0,1]=4 20 B3R0.1 NCCN S573019 [1,0,0,0,0,0|2,0,1]=4 21 B3R0.1 [O-]CC[O-] R647071 [1,0,0,0,0,0|1,0,2]=4 22 B5R0.1 C(=O)CC(C)O CDS019977 [0,1,0,0,0,0|1,0,0]=2 23 B5R0.1 C(=O)NC(C)C S378380 [0,1,0,0,0,0|1,0,0]=2 24 B5R0.1 C=C(C)CSC S866024 [0,1,0,0,0,0|3,0,0]=4 25 B5R0.1 C=COC(=O)C S458201 [0,1,0,0,0,0|0,0,2]=3 26 B5R0.1 CC(=O)/C=C\N S312274 [0,1,0,0,0,0|2,0,1]=4 27 B5R0.1 CC(=O)CCN OTV000740 [0,1,0,0,0,0|2,0,0]=3 28 B5R0.1 CC(Br)CC#N CDS003547 [0,1,0,0,0,0|2,0,1]=4 29 B5R0.1 CC(C)C=NO S388378 [0,1,0,0,0,0|2,0,1]=4 30 B5R0.1 CC(C)CCCl S564524 [0,1,0,0,0,0|2,0,1]=4 31 B5R0.1 CC(O)CNN CBR01627 [0,1,0,0,0,0|3,0,0]=4 32 B5R0.1 CCNC(=N)N PH018983 [0,1,0,0,0,0|2,0,0]=3 33 B5R0.1 CCOC(=S)N PH003667 [0,1,0,0,0,0|0,1,0]=2 34 B5R0.1 CCOC(=S)[S-] R464988 [0,1,0,0,0,0|0,1,0]=2 35 B5R0.1 CCOC(=S)[S-] R533475 [0,1,0,0,0,0|0,1,0]=2 36 B5R0.1 CNCC(=O)C CBR02406 [0,1,0,0,0,0|2,0,0]=3 37 B5R0.1 CNCC(C)C CDS000422 [0,1,0,0,0,0|3,0,0]=4 38 B5R0.1 COCC(=N)N CBR01671 [0,1,0,0,0,0|3,0,0]=4 39 B5R0.1 COCC(=O)N S371874 [0,1,0,0,0,0|2,0,0]=3 40 B5R0.1 COC[C@@H](C)N CDS023796 [0,1,0,0,0,0|3,0,0]=4 41 B5R0.1 COC[C@H](C)N CDS001149 [0,1,0,0,0,0|3,0,0]=4 42 B5R0.1 CONC(=O)N S802999 [0,1,0,0,0,0|2,0,0]=3 43 B5R0.1 CSCC(=N)N OTV000870 [0,1,0,0,0,0|3,0,0]=4 44 B5R0.1 N=C(N)CCO PH014361 [0,1,0,0,0,0|3,0,0]=4 45 B5R0.1 NCCC(=O)N CDS000027 [0,1,0,0,0,0|2,0,0]=3 46 B5R0.1 O=C(O)/C=C/Cl R426903 [0,1,0,0,0,0|2,0,1]=4 47 B5R0.1 O=C(O)/C=C\I PH010791 [0,1,0,0,0,0|2,0,1]=4 48 B5R0.1 O=C(O)C[Hg]Cl S881910 [0,1,0,0,0,0|3,0,0]=4 49 B5R0.1 O=C([O-])/C=C\Cl T234753 [0,1,0,0,0,0|2,0,1]=4 50 B5R0.2 C#CCSCC R436380 [0,1,0,0,0,0|1,1,1]=4 51 B5R0.2 C(=O)CCC=C CDS000721 [0,1,0,0,0,0|1,0,1]=3 52 B5R0.2 C=C=CCCI T230871 [0,1,0,0,0,0|2,0,1]=4 53 B5R0.2 C=CCNCC PH014544 [0,1,0,0,0,0|2,0,0]=3 54 B5R0.2 C=CCSCC S620327 [0,1,0,0,0,0|1,1,0]=3 55 B5R0.2 C=CSCCO PH007226 [0,1,0,0,0,0|1,1,0]=3 56 B5R0.2 CCC/C=N/O S429139 [0,1,0,0,0,0|1,0,1]=3 57 B5R0.2 CCCCSC S447420 [0,1,0,0,0,0|1,1,1]=4 58 B5R0.2 CCCC[Hg]Cl S829617 [0,1,0,0,0,0|2,0,1]=4 59 B5R0.2 CCCNCC CDS000615 [0,1,0,0,0,0|2,0,1]=4 60 B5R0.2 CCCOCC CDS000380 [0,1,0,0,0,0|1,0,1]=3 61 B5R0.2 CCNNCC S814563 [0,1,0,0,0,0|2,0,1]=4 62 B5R0.2 CCOCCN CDS000379 [0,1,0,0,0,0|1,0,1]=3 63 B5R0.2 CCSCCO PH011451 [0,1,0,0,0,0|0,1,2]=4 64 B5R0.2 CNCCCBr PH013730 [0,1,0,0,0,0|2,0,1]=4 65 B5R0.2 COCCSC S698245 [0,1,0,0,0,0|3,0,0]=4 66 B5R0.2 CSCCC#N T160407 [0,1,0,0,0,0|2,0,1]=4 67 B5R0.2 OC/C=C/CO PH000110 [0,1,0,0,0,0|2,0,1]=4 68 B5R0.2 OCCC#CI T240249 [0,1,0,0,0,0|2,0,1]=4 69 B5R0.3 Br/C=C(\Br)/CBr S53202 [0,1,0,0,0,0|3,0,0]=4 70 B5R0.3 C(=O)C(S)CO S612626 [0,1,0,0,0,0|2,0,0]=3 71 B5R0.3 C/C(=C\Br)/CO S881295 [0,1,0,0,0,0|3,0,0]=4 72 B5R0.3 C=CC(O)CBr TMT00686 [0,1,0,0,0,0|3,0,0]=4 73 B5R0.3 CCC(=O)CO R277614 [0,1,0,0,0,0|1,0,2]=4 74 B5R0.3 CCC(C)NN PH019109 [0,1,0,0,0,0|3,0,0]=4 75 B5R0.3 CCC(N)CC TMT00064 [0,1,0,0,0,0|2,0,1]=4 76 B5R0.3 CCC(O)CBr PH018186 [0,1,0,0,0,0|2,0,1]=4 77 B5R0.3 CCC(O)CN CDS000624 [0,1,0,0,0,0|2,0,1]=4 78 B5R0.3 CCN(O)CC S623067 [0,1,0,0,0,0|2,0,1]=4 79 B5R0.3 CC[Tl](Br)CC S837075 [0,1,0,0,0,0|2,0,1]=4 80 B5R0.3 CC[Tl](I)CC S837083 [0,1,0,0,0,0|2,0,1]=4 81 B5R0.3 Cl/C=C(/Cl)\CCl PH008783 [0,1,0,0,0,0|3,0,0]=4 82 B5R1.1 C1=CCNC1 ANV00248 [0,0,0,1,0,0|3,0,0]=4 83 B5R1.1 C1=NNCC1 CDS000117 [0,0,0,1,0,0|3,0,0]=4 84 B5R1.2 O=C1CSC1 SYX00053 [0,0,0,1,0,0|2,0,0]=3 85 B5R1.3 CNC1CC1 CDS021441 [0,0,0,1,0,0|3,0,0]=4 86 B5R1.4 CC1CC1N CDS012259 [0,0,0,1,0,0|2,0,1]=4 87 B4R0.1 C#CC(C)N CDS010388 [1,1,0,0,0,0|1,0,1]=4 88 B4R0.1 C(=O)C(=O)[O-] S573140 [1,1,0,0,0,0|1,0,1]=4 89 B4R0.1 C=C(C)CN CDS003053 [1,1,0,0,0,0|2,0,0]=4 90 B4R0.1 CC(=O)CN CDS020585 [1,1,0,0,0,0|1,0,0]=3 91 B4R0.1 CC(C)NN CDS002505 [1,1,0,0,0,0|2,0,0]=4 92 B4R0.1 CC(C)NN CDS002842 [1,1,0,0,0,0|2,0,0]=4 93 B4R0.1 CCB(O)O CDS003542 [1,1,0,0,0,0|1,0,1]=4 94 B4R0.1 CCC(=N)N CBR01339 [1,1,0,0,0,0|1,0,0]=3 95 B4R0.1 CCC(=O)[O-] CDS000543 [1,1,0,0,0,0|0,0,0]=2 96 B4R0.1 CCC(=S)N CDS000328 [1,1,0,0,0,0|0,1,0]=3 97 B4R0.1 CNC(=O)Cl CDS009330 [1,1,0,0,0,0|1,0,0]=3 98 B4R0.1 CSC(=O)C CDS001513 [1,1,0,0,0,0|0,1,0]=3 99 B4R0.1 O=C(O)CS CDS000504 [1,1,0,0,0,0|1,0,0]=3 100 B4R0.1 O=C([O-])CO CDS000626 [1,1,0,0,0,0|1,0,0]=3 101 B4R0.1 O=S(O)O[TlH2] S826111 [1,1,0,0,0,0|2,0,0]=4 102 B6R0.1 C(=O)CC(C)OC T278319 [0,2,0,0,0,0|1,0,0]=3 103 B6R0.1 C/C=C/[C@H](C)CC R289493 [0,2,0,0,0,0|2,0,0]=4 104 B6R0.1 C/C=C\C(C)CC R289485 [0,2,0,0,0,0|2,0,0]=4 105 B6R0.1 CC/C=C(\C)/CC R289574 [0,2,0,0,0,0|2,0,0]=4 106 B6R0.1 CC/C=C(\C)/CC R289582 [0,2,0,0,0,0|2,0,0]=4 107 B6R0.1 CC/C=C(\C)/CO S888702 [0,2,0,0,0,0|1,0,1]=4 108 B6R0.1 CCC(=O)COC CDS024044 [0,2,0,0,0,0|2,0,0]=4 109 B6R0.1 CCC(=O)OCS PH000959 [0,2,0,0,0,0|1,0,0]=3 110 B6R0.1 CCC(C)NC=O S620394 [0,2,0,0,0,0|1,0,0]=3 111 B6R0.1 CCNC(=O)CBr CBR01984 [0,2,0,0,0,0|1,0,0]=3 112 B6R0.1 CCNC(=O)CCl TMT00299 [0,2,0,0,0,0|1,0,0]=3 113 B6R0.1 CCOC(=O)NC PH010865 [0,2,0,0,0,0|0,0,0]=2 114 B6R0.1 CCOC(=O)N[O-] S859273 [0,2,0,0,0,0|0,0,0]=2 115 B6R0.1 CCOC(=S)S[TlH2] S828327 [0,2,0,0,0,0|0,1,0]=3 116 B6R0.1 CCSC(=N)NN R163066 [0,2,0,0,0,0|1,1,0]=4 117 B6R0.1 CCSC(=O)CC CDS001498 [0,2,0,0,0,0|0,1,0]=3 118 B6R0.1 CNCC(=O)NC CBR00235 [0,2,0,0,0,0|2,0,0]=4 119 B6R0.1 CNCC(=O)OC PH006931 [0,2,0,0,0,0|2,0,0]=4 120 B6R0.1 [Li]OC(=O)CCC S813958 [0,2,0,0,0,0|1,0,0]=3 121 B6R0.2 C=C(C)CC(C)C R289256 [0,2,0,0,0,0|2,0,0]=4 122 B6R0.2 CC(=CC(C)C)C R289302 [0,2,0,0,0,0|2,0,0]=4 123 B6R0.2 CC(=N)CC(=O)C S366234 [0,2,0,0,0,0|1,0,1]=4 124 B6R0.2 CC(=O)NC(C)C S378992 [0,2,0,0,0,0|1,0,0]=3 125 B6R0.2 CC(=O)SC(=O)C R425621 [0,2,0,0,0,0|0,1,1]=4 126 B6R0.2 CC(=S)CC(=O)N S704164 [0,2,0,0,0,0|1,0,1]=4 127 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,2,0,0,0,0|1,0,0]=3 128 B6R0.2 CC(C)OC(=S)N PH008713 [0,2,0,0,0,0|0,1,0]=3 129 B6R0.2 CC(Cl)CC(=O)O S419621 [0,2,0,0,0,0|1,0,0]=3 130 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,2,0,0,0,0|2,0,0]=4 131 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,2,0,0,0,0|1,0,1]=4 132 B6R0.3 C=CC(C)C(C)C R289299 [0,2,0,0,0,0|2,0,0]=4 133 B6R0.3 C=CC(O)C(C)C S442062 [0,2,0,0,0,0|2,0,0]=4 134 B6R0.3 CC(CN)C(=O)O CDS014136 [0,2,0,0,0,0|2,0,0]=4 135 B6R0.3 CC(CS)C(=O)O CDS000283 [0,2,0,0,0,0|2,0,0]=4 136 B6R0.3 CCC(C)C(=O)N S799637 [0,2,0,0,0,0|1,0,0]=3 137 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [0,2,0,0,0,0|2,0,0]=4 138 B6R0.3 CCC(N)C(=O)N S784044 [0,2,0,0,0,0|1,0,0]=3 139 B6R0.3 CCC(O)C(=O)O CDS000492 [0,2,0,0,0,0|1,0,0]=3 140 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,2,0,0,0,0|1,0,0]=3 141 B6R0.3 CNC(C)C(=O)N CBR00065 [0,2,0,0,0,0|2,0,0]=4 142 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,2,0,0,0,0|2,0,0]=4 143 B6R0.3 NCC(N)C(=O)O R278769 [0,2,0,0,0,0|2,0,0]=4 144 B6R0.4 C#C/C=C/C(C)C T269360 [0,2,0,0,0,0|2,0,0]=4 145 B6R0.4 C=C(Br)CCCO T297658 [0,2,0,0,0,0|2,0,0]=4 146 B6R0.4 C=CCCC(C)C R289442 [0,2,0,0,0,0|2,0,0]=4 147 B6R0.4 C=CCNC(=O)C EME00415 [0,2,0,0,0,0|1,0,1]=4 148 B6R0.4 C=CCNC(C)C CBR02371 [0,2,0,0,0,0|2,0,0]=4 149 B6R0.4 C=CCOC(=S)N PH008714 [0,2,0,0,0,0|0,1,1]=4 150 B6R0.4 C=COCC(=C)C T284386 [0,2,0,0,0,0|1,0,0]=3 151 B6R0.4 CC(=O)NCCCl CDS001220 [0,2,0,0,0,0|1,0,0]=3 152 B6R0.4 CC(=O)OCCS S363049 [0,2,0,0,0,0|0,0,0]=2 153 B6R0.4 CC(C)OCCN CDS000373 [0,2,0,0,0,0|1,0,1]=4 154 B6R0.4 CC/C=C/C(=O)Cl PH009861 [0,2,0,0,0,0|1,0,0]=3 155 B6R0.4 CCC#CC(=O)C CDS000006 [0,2,0,0,0,0|1,0,0]=3 156 B6R0.4 CCCC=C(C)C S419117 [0,2,0,0,0,0|2,0,0]=4 157 B6R0.4 CCCCC(=N)N PH017352 [0,2,0,0,0,0|2,0,0]=4 158 B6R0.4 CCCCC(=S)N PH000512 [0,2,0,0,0,0|1,1,0]=4 159 B6R0.4 CCCNC(=N)N L254797 [0,2,0,0,0,0|2,0,0]=4 160 B6R0.4 CCCSC(=O)C CDS000298 [0,2,0,0,0,0|0,1,0]=3 161 B6R0.4 CCNCC(=O)N S877379 [0,2,0,0,0,0|1,0,0]=3 162 B6R0.4 CCNCC(=O)N S986194 [0,2,0,0,0,0|1,0,0]=3 163 B6R0.4 CCSCC(=O)C S614262 [0,2,0,0,0,0|0,1,0]=3 164 B6R0.4 CNCCC(=O)O CDS013939 [0,2,0,0,0,0|1,0,0]=3 165 B6R0.4 CO/N=C/C(=O)O CDS023875 [0,2,0,0,0,0|2,0,0]=4 166 B6R0.4 COCCC(=N)N CBR01198 [0,2,0,0,0,0|2,0,0]=4 167 B6R0.4 CSCCC(=O)Cl CDS000414 [0,2,0,0,0,0|1,0,0]=3 168 B6R0.4 N#CCCC(=O)O CDS009069 [0,2,0,0,0,0|1,0,1]=4 169 B6R0.4 NC(=O)CCCCl OTV000845 [0,2,0,0,0,0|1,0,0]=3 170 B6R0.4 NC(=O)NCCCl CDS000493 [0,2,0,0,0,0|1,0,0]=3 171 B6R0.4 NCCNC(=S)S S357634 [0,2,0,0,0,0|1,1,0]=4 172 B6R0.4 O=C(O)CCCS CDS004545 [0,2,0,0,0,0|1,0,0]=3 173 B6R0.5 C(=C\C(C)(C)C)\C S411922 [0,2,0,0,0,0|2,0,0]=4 174 B6R0.5 C(=C\C(C)(C)C)\C S437441 [0,2,0,0,0,0|2,0,0]=4 175 B6R0.5 C=CCC(C)(C)O S437506 [0,2,0,0,0,0|2,0,0]=4 176 B6R0.5 CCCS(=O)(=O)[S-] S47857 [0,2,0,0,0,0|2,0,0]=4 177 B6R0.5 CCNS(=O)(=O)Cl CDS007313 [0,2,0,0,0,0|2,0,0]=4 178 B6R0.5 CCNS(=O)(=O)[O-] R464244 [0,2,0,0,0,0|2,0,0]=4 179 B6R0.5 O=CCC(F)(F)F CDS024323 [0,2,0,0,0,0|2,0,0]=4 180 B6R0.6 C=C=CCCCO CVT00100 [0,2,0,0,0,0|2,0,0]=4 181 B6R0.6 C=CCSCCC S357391 [0,2,0,0,0,0|1,1,0]=4 182 B6R0.6 CCCCNC=O S550981 [0,2,0,0,0,0|1,0,0]=3 183 B6R0.6 CCCOCC#N PH011429 [0,2,0,0,0,0|1,0,1]=4 184 B6R0.6 CCO/C=N\C#N ANV00247 [0,2,0,0,0,0|1,0,0]=3 185 B6R0.6 CCOCC[Hg]Cl S564443 [0,2,0,0,0,0|1,0,1]=4 186 B6R0.6 COCCCC=O CDS022820 [0,2,0,0,0,0|1,0,0]=3 187 B6R0.6 COCCN=C=O CBR02010 [0,2,0,0,0,0|1,0,1]=4 188 B6R0.6 COCCNC=O PH007296 [0,2,0,0,0,0|1,0,0]=3 189 B6R0.6 NCCOCCN CDS000024 [0,2,0,0,0,0|1,0,1]=4 190 B6R0.8 C(=O)C(C)(C)CO R425931 [0,2,0,0,0,0|2,0,0]=4 191 B6R0.8 C=CC(C)(C)CC R289280 [0,2,0,0,0,0|2,0,0]=4 192 B6R0.8 CC(Cl)(C=O)CCl PH007234 [0,2,0,0,0,0|2,0,0]=4 193 B6R1.2 CC1=COC=C1 CDS019631 [0,1,0,1,0,0|1,0,1]=4 194 B6R1.2 O=C1CC=CC1 CDS003851 [0,1,0,1,0,0|1,0,1]=4 195 B6R1.2 O=C1NCCS1 CDS011623 [0,1,0,1,0,0|0,1,0]=3 196 B6R1.2 OC1CCCO1 CDS007077 [0,1,0,1,0,0|0,0,2]=4 197 B6R1.2 OC1CNOC1 CBR01544 [0,1,0,1,0,0|2,0,0]=4 198 B6R1.2 P1(=O)OCCO1 S428957 [0,1,0,1,0,0|1,0,0]=3 199 B6R1.5 O=C1CC(C1)Br SYX00267 [0,1,0,1,0,0|1,0,0]=3 200 B6R1.8 CC1OC1CO PH008155 [0,1,0,1,0,0|0,0,2]=4 201 B6R1.10 O=S1(=O)CCC1 S620734 [0,1,0,1,0,0|2,0,0]=4 202 B6R1.11 NC(=O)C1CC1 S455989 [0,1,0,1,0,0|1,0,0]=3 203 B6R1.11 NC(=S)C1CC1 PH011536 [0,1,0,1,0,0|1,1,0]=4 204 B6R1.1 C1COCCN1 S503576 [0,1,0,1,0,0|1,0,1]=4 205 B6R1.1 C1COCCN1 S579327 [0,1,0,1,0,0|1,0,1]=4 206 B6R1.1 C1COCCN1 S683396 [0,1,0,1,0,0|1,0,1]=4 207 B6R1.4 CC1CCC1=O CDS021461 [0,1,0,1,0,0|1,0,0]=3 208 B6R1.4 O=C1CCC1=O S869309 [0,1,0,1,0,0|1,0,0]=3