0 B4R0.1 C#CC(C)N CDS010388 [0,0,0,0,0,0|2,0,1]=3 1 B4R0.1 C(=O)C(=O)[O-] S573140 [0,0,0,0,0,0|2,0,1]=3 2 B4R0.1 C=C(C)CN CDS003053 [0,0,0,0,0,0|1,0,3]=4 3 B4R0.1 CC(=O)CN CDS020585 [0,0,0,0,0,0|2,0,2]=4 4 B4R0.1 CC(C)NN CDS002505 [0,0,0,0,0,0|2,0,0]=2 5 B4R0.1 CC(C)NN CDS002842 [0,0,0,0,0,0|2,0,0]=2 6 B4R0.1 CSC(=O)C CDS001513 [0,0,0,0,0,0|3,0,1]=4 7 B4R0.1 NCC(F)F CDS002768 [0,0,0,0,0,0|3,0,1]=4 8 B3R0.1 C=CCN CDS000416 [1,0,0,0,0,0|2,0,0]=3 9 B3R0.1 C=C[Hg]Cl S881899 [1,0,0,0,0,0|3,0,0]=4 10 B3R0.1 CCCC S124796 [1,0,0,0,0,0|1,0,1]=3 11 B3R0.1 CCNC CDS013740 [1,0,0,0,0,0|2,0,0]=3 12 B3R0.1 CC[Hg]Cl S659541 [1,0,0,0,0,0|2,0,0]=3 13 B3R0.1 N#CCN R288616 [1,0,0,0,0,0|2,0,1]=4 14 B3R0.1 NCCN S573019 [1,0,0,0,0,0|2,0,1]=4 15 B3R0.1 [O-]CC[O-] R647071 [1,0,0,0,0,0|1,0,2]=4 16 B3R0.2 BC(=O)O R277436 [1,0,0,0,0,0|2,0,1]=4 17 B3R0.2 CC(=O)O R252506 [1,0,0,0,0,0|1,0,1]=3 18 B3R0.2 CC(=O)O R252999 [1,0,0,0,0,0|1,0,1]=3 19 B3R0.2 CC(C)N CDS000378 [1,0,0,0,0,0|1,0,0]=2 20 B3R0.2 CN(C)C S434639 [1,0,0,0,0,0|1,0,1]=3 21 B3R0.2 CS(=O)[O-] S946621 [1,0,0,0,0,0|2,0,0]=3 22 B3R0.2 O=[N+]([O-])[O-] CDS001582 [1,0,0,0,0,0|3,0,0]=4 23 B5R0.1 C(=O)CC(C)O CDS019977 [0,1,0,0,0,0|1,0,0]=2 24 B5R0.1 C(=O)NC(C)C S378380 [0,1,0,0,0,0|0,0,0]=1 25 B5R0.1 C=COC(=O)C S458201 [0,1,0,0,0,0|2,0,1]=4 26 B5R0.1 CC(=O)/C=C\N S312274 [0,1,0,0,0,0|2,0,1]=4 27 B5R0.1 CC(Br)CC#N CDS003547 [0,1,0,0,0,0|2,0,1]=4 28 B5R0.1 CC(C)C=NO S388378 [0,1,0,0,0,0|0,0,1]=2 29 B5R0.1 CC(C)CCCl S564524 [0,1,0,0,0,0|1,0,1]=3 30 B5R0.1 CC(O)CNN CBR01627 [0,1,0,0,0,0|2,0,1]=4 31 B5R0.1 CN(C)CCBr PH011840 [0,1,0,0,0,0|2,0,1]=4 32 B5R0.1 CN(C)CCO S573124 [0,1,0,0,0,0|1,0,2]=4 33 B5R0.1 CNCC(C)C CDS000422 [0,1,0,0,0,0|1,0,1]=3 34 B5R0.1 COC[C@@H](C)N CDS023796 [0,1,0,0,0,0|1,0,2]=4 35 B5R0.1 COC[C@H](C)N CDS001149 [0,1,0,0,0,0|1,0,2]=4 36 B5R0.3 Br/C=C(\Br)/CBr S53202 [0,1,0,0,0,0|2,0,1]=4 37 B5R0.3 C(=O)C(S)CO S612626 [0,1,0,0,0,0|1,0,0]=2 38 B5R0.3 C/C(=C\Br)/CO S881295 [0,1,0,0,0,0|1,0,1]=3 39 B5R0.3 C/C(=N\O)/CS R262161 [0,1,0,0,0,0|1,0,2]=4 40 B5R0.3 C=CC(C)C#N PH011344 [0,1,0,0,0,0|1,0,1]=3 41 B5R0.3 C=CC(O)CBr TMT00686 [0,1,0,0,0,0|2,0,0]=3 42 B5R0.3 CC(CN)CO CDS010871 [0,1,0,0,0,0|0,0,2]=3 43 B5R0.3 CCC(C)NN PH019109 [0,1,0,0,0,0|2,0,0]=3 44 B5R0.3 CCC(N)CC TMT00064 [0,1,0,0,0,0|2,0,1]=4 45 B5R0.3 CCC(O)CBr PH018186 [0,1,0,0,0,0|2,0,1]=4 46 B5R0.3 CCC(O)CN CDS000624 [0,1,0,0,0,0|2,0,1]=4 47 B5R0.3 Cl/C=C(/Cl)\CCl PH008783 [0,1,0,0,0,0|2,0,1]=4 48 B5R0.3 N#CC(Cl)CCl PH011445 [0,1,0,0,0,0|2,0,1]=4 49 B5R0.3 NC(CBr)CBr R150371 [0,1,0,0,0,0|2,0,1]=4 50 B5R0.3 NCC(Br)CBr R151203 [0,1,0,0,0,0|2,0,1]=4 51 B5R0.3 NCC(CN)N S741841 [0,1,0,0,0,0|2,0,1]=4 52 B5R0.3 OC(CF)CBr CDS019708 [0,1,0,0,0,0|2,0,1]=4 53 B5R0.4 CC(C)(O)CN CDS007515 [0,1,0,0,0,0|1,0,1]=3 54 B5R0.5 C=C(C)C(=O)C CDS000556 [0,1,0,0,0,0|0,0,2]=3 55 B5R0.5 C=C(C)C(=O)[O-] S457930 [0,1,0,0,0,0|0,0,2]=3 56 B5R0.5 C=C(C)C(=O)[O-] S460389 [0,1,0,0,0,0|0,0,2]=3 57 B5R0.5 C=C(C)C(=O)[O-] S461806 [0,1,0,0,0,0|0,0,2]=3 58 B5R0.5 C=C(C)C(C)O T277479 [0,1,0,0,0,0|2,0,0]=3 59 B5R0.5 CC(=O)C(C)F CDS002853 [0,1,0,0,0,0|1,0,0]=2 60 B5R0.5 CC(=S)N(C)C S622877 [0,1,0,0,0,0|1,1,0]=3 61 B5R0.5 CC(C)C(=N)N CDS015019 [0,1,0,0,0,0|1,0,0]=2 62 B5R0.5 CC(C)C(=S)N PH006913 [0,1,0,0,0,0|0,1,0]=2 63 B5R0.5 CC(O)C(=O)[O-] S933260 [0,1,0,0,0,0|1,0,0]=2 64 B5R0.5 O=C(O)C(=O)O S647829 [0,1,0,0,0,0|2,0,1]=4 65 B5R1.3 CNC1CC1 CDS021441 [0,0,0,1,0,0|2,0,0]=3 66 B5R1.4 CC1CC1N CDS012259 [0,0,0,1,0,0|1,0,1]=3 67 B4R0.2 C=CCCN CDS021978 [1,1,0,0,0,0|1,0,0]=3 68 B4R0.2 CCCC[NH3+] S342920 [1,1,0,0,0,0|1,0,1]=4 69 B4R0.2 CC[PbH2]CC S818542 [1,1,0,0,0,0|1,0,1]=4 70 B4R0.2 CNCC#N CDS000167 [1,1,0,0,0,0|1,0,1]=4 71 B4R0.2 CNCC#N S570885 [1,1,0,0,0,0|1,0,1]=4 72 B4R0.2 N#CCCI PH007185 [1,1,0,0,0,0|1,0,1]=4 73 B4R0.2 N#CCCN CDS007521 [1,1,0,0,0,0|1,0,1]=4 74 B4R0.2 N#CCCS OTV000794 [1,1,0,0,0,0|1,0,1]=4 75 B4R0.2 NCCCF CDS007794 [1,1,0,0,0,0|1,0,1]=4 76 B4R0.2 OC/C=C/Br S880973 [1,1,0,0,0,0|1,0,1]=4 77 B4R0.2 OCCCF CDS002969 [1,1,0,0,0,0|0,0,2]=4 78 B4R0.2 SCCCN OTV000791 [1,1,0,0,0,0|0,1,1]=4 79 B4R0.3 C[N+](C)(C)C S433764 [1,1,0,0,0,0|1,0,1]=4 80 B4R0.3 C[N+](C)(C)C S933384 [1,1,0,0,0,0|1,0,1]=4 81 B4R0.3 C[SH+](C)(C)O S311383 [1,1,0,0,0,0|1,0,1]=4 82 B6R0.1 C(=O)CC(C)OC T278319 [0,2,0,0,0,0|0,0,0]=2 83 B6R0.1 C/C=C/[C@H](C)CC R289493 [0,2,0,0,0,0|1,0,0]=3 84 B6R0.1 C/C=C\C(C)CC R289485 [0,2,0,0,0,0|1,0,0]=3 85 B6R0.1 CC(CO)CCN CDS000171 [0,2,0,0,0,0|0,0,2]=4 86 B6R0.1 CC/C=C(\C)/CC R289574 [0,2,0,0,0,0|1,0,1]=4 87 B6R0.1 CC/C=C(\C)/CC R289582 [0,2,0,0,0,0|1,0,1]=4 88 B6R0.1 CC/C=C(\C)/CO S888702 [0,2,0,0,0,0|1,0,1]=4 89 B6R0.1 CCC(C)CCN CBR00385 [0,2,0,0,0,0|1,0,1]=4 90 B6R0.1 CCC(C)NC=O S620394 [0,2,0,0,0,0|0,0,0]=2 91 B6R0.1 CCCC(C)NC PH018184 [0,2,0,0,0,0|1,0,1]=4 92 B6R0.1 CCNC(C)CC CBR00870 [0,2,0,0,0,0|1,0,1]=4 93 B6R0.1 CNC(C)CCO CBR02003 [0,2,0,0,0,0|0,0,2]=4 94 B6R0.1 C[C@@H](CO)CCN CDS000036 [0,2,0,0,0,0|0,0,2]=4 95 B6R0.2 C=C(C)CC(C)C R289256 [0,2,0,0,0,0|1,0,0]=3 96 B6R0.2 CC(=CB(O)O)C CDS007838 [0,2,0,0,0,0|0,0,2]=4 97 B6R0.2 CC(=CC(C)C)C R289302 [0,2,0,0,0,0|1,0,0]=3 98 B6R0.2 CC(=CN(C)C)C S365297 [0,2,0,0,0,0|1,0,1]=4 99 B6R0.2 CC(=N)CC(=O)C S366234 [0,2,0,0,0,0|1,0,1]=4 100 B6R0.2 CC(=O)NC(C)C S378992 [0,2,0,0,0,0|0,0,0]=2 101 B6R0.2 CC(=O)SC(=O)C R425621 [0,2,0,0,0,0|1,0,1]=4 102 B6R0.2 CC(=S)CC(=O)N S704164 [0,2,0,0,0,0|1,0,1]=4 103 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,2,0,0,0,0|0,0,0]=2 104 B6R0.2 CC(C)OC(=S)N PH008713 [0,2,0,0,0,0|0,1,0]=3 105 B6R0.2 CC(Cl)CC(=O)O S419621 [0,2,0,0,0,0|1,0,0]=3 106 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,2,0,0,0,0|1,0,0]=3 107 B6R0.3 C#CC(O)C(C)C CDS001233 [0,2,0,0,0,0|0,0,2]=4 108 B6R0.3 C/C(=C\Br)/C(=O)O S877522 [0,2,0,0,0,0|0,0,2]=4 109 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,2,0,0,0,0|1,0,1]=4 110 B6R0.3 C=CC(C)C(C)C R289299 [0,2,0,0,0,0|1,0,0]=3 111 B6R0.3 C=CC(O)C(C)C S442062 [0,2,0,0,0,0|1,0,0]=3 112 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [0,2,0,0,0,0|0,0,2]=4 113 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [0,2,0,0,0,0|0,0,1]=3 114 B6R0.3 CC(C)C(=O)NN CDS003555 [0,2,0,0,0,0|0,0,0]=2 115 B6R0.3 CC(CN)C(=O)O CDS014136 [0,2,0,0,0,0|0,0,0]=2 116 B6R0.3 CC(CS)C(=O)O CDS000283 [0,2,0,0,0,0|0,0,0]=2 117 B6R0.3 CC(N)C(C)CO PH007413 [0,2,0,0,0,0|0,0,2]=4 118 B6R0.3 CC(O)C(=O)NN PH018680 [0,2,0,0,0,0|1,0,0]=3 119 B6R0.3 CC(O)C(C)CO S309524 [0,2,0,0,0,0|0,0,2]=4 120 B6R0.3 CCC(C)C(=O)N S799637 [0,2,0,0,0,0|0,0,0]=2 121 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [0,2,0,0,0,0|1,0,0]=3 122 B6R0.3 CCC(N)C(=O)N S784044 [0,2,0,0,0,0|1,0,0]=3 123 B6R0.3 CCC(O)C(=O)O CDS000492 [0,2,0,0,0,0|1,0,0]=3 124 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [0,2,0,0,0,0|1,0,0]=3 125 B6R0.3 CN(C)C(=O)CBr CDS023710 [0,2,0,0,0,0|1,0,0]=3 126 B6R0.3 CN(C)C(=O)CO CDS023758 [0,2,0,0,0,0|1,0,0]=3 127 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [0,2,0,0,0,0|1,0,0]=3 128 B6R0.3 CNC(C)C(=O)N CBR00065 [0,2,0,0,0,0|0,0,0]=2 129 B6R0.3 CNC(C)C(C)C CBR00876 [0,2,0,0,0,0|1,0,1]=4 130 B6R0.3 COC(=O)C(C)N S378909 [0,2,0,0,0,0|1,0,0]=3 131 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [0,2,0,0,0,0|0,0,0]=2 132 B6R0.3 C[C@@H](CO)N(C)C T260711 [0,2,0,0,0,0|0,0,2]=4 133 B6R0.3 N#CC(N)C(=O)N CDS004651 [0,2,0,0,0,0|1,0,1]=4 134 B6R0.3 NCC(N)C(=O)O R278769 [0,2,0,0,0,0|1,0,0]=3 135 B6R0.4 C#C/C=C/C(C)C T269360 [0,2,0,0,0,0|1,0,0]=3 136 B6R0.4 C=CCCC(C)C R289442 [0,2,0,0,0,0|1,0,0]=3 137 B6R0.4 C=CCNC(C)C CBR02371 [0,2,0,0,0,0|1,0,0]=3 138 B6R0.4 CC(C)CN=C=S CDS001467 [0,2,0,0,0,0|0,1,1]=4 139 B6R0.4 CC(C)OCCN CDS000373 [0,2,0,0,0,0|1,0,1]=4 140 B6R0.4 CCCC=C(C)C S419117 [0,2,0,0,0,0|1,0,1]=4 141 B6R0.4 CCCSC(C)C S570702 [0,2,0,0,0,0|1,0,1]=4 142 B6R0.4 CSCCC(C)C S351520 [0,2,0,0,0,0|0,1,1]=4 143 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [0,2,0,0,0,0|1,0,1]=4 144 B6R0.5 C(=C\C(C)(C)C)\C S411922 [0,2,0,0,0,0|1,0,0]=3 145 B6R0.5 C(=C\C(C)(C)C)\C S437441 [0,2,0,0,0,0|1,0,0]=3 146 B6R0.5 C=CCC(C)(C)O S437506 [0,2,0,0,0,0|1,0,0]=3 147 B6R0.5 CC(C)(C)/C=N/O PH009800 [0,2,0,0,0,0|0,0,1]=3 148 B6R0.5 CC(C)(C)CC#N PH014763 [0,2,0,0,0,0|1,0,1]=4 149 B6R0.5 CC(C)(C)CCCl S416630 [0,2,0,0,0,0|1,0,1]=4 150 B6R0.5 CC(C)(C)NC#N S435139 [0,2,0,0,0,0|1,0,1]=4 151 B6R0.5 CC(C)(Cl)CCCl S434116 [0,2,0,0,0,0|1,0,1]=4 152 B6R0.5 CC(C)(F)CCO PH018175 [0,2,0,0,0,0|0,0,2]=4 153 B6R0.5 CC(C)(O)C#CBr S881309 [0,2,0,0,0,0|1,0,1]=4 154 B6R0.5 CC(C)(O)CCCl CDS019086 [0,2,0,0,0,0|1,0,1]=4 155 B6R0.5 CC(C)(O)CCN CDS019270 [0,2,0,0,0,0|1,0,1]=4 156 B6R0.5 CCNC(C)(C)C CDS000392 [0,2,0,0,0,0|1,0,1]=4 157 B6R0.5 CNCC(C)(C)C CBR00855 [0,2,0,0,0,0|1,0,1]=4 158 B6R0.5 CNCC(C)(C)C CDS011416 [0,2,0,0,0,0|1,0,1]=4 159 B6R0.5 COCC(C)(C)N CBR00858 [0,2,0,0,0,0|0,0,2]=4 160 B6R0.5 O=CCC(F)(F)F CDS024323 [0,2,0,0,0,0|2,0,0]=4 161 B6R0.8 C(=O)C(C)(C)CO R425931 [0,2,0,0,0,0|0,0,0]=2 162 B6R0.8 C=CC(C)(C)CC R289280 [0,2,0,0,0,0|1,0,0]=3 163 B6R0.8 CC(C)(C#N)CCl PH008506 [0,2,0,0,0,0|1,0,1]=4 164 B6R0.8 CC(Cl)(C=O)CCl PH007234 [0,2,0,0,0,0|0,0,0]=2 165 B6R0.8 CC(Cl)(CCl)CCl S392057 [0,2,0,0,0,0|1,0,1]=4 166 B6R0.8 [NH2+](C)C(C)(C)CO R258164 [0,2,0,0,0,0|0,0,2]=4 167 B6R0.9 CCC(CC)CN CDS014133 [0,2,0,0,0,0|1,0,1]=4 168 B6R0.9 CCC(CC)NC CBR01265 [0,2,0,0,0,0|1,0,1]=4 169 B6R0.9 CCC(CN)OC CBR00912 [0,2,0,0,0,0|1,0,1]=4 170 B6R0.9 CCC(CN)OC CDS002072 [0,2,0,0,0,0|1,0,1]=4 171 B6R0.9 COC(CO)OC T281328 [0,2,0,0,0,0|0,0,2]=4 172 B6R0.7 CC(=O)C(C)(C)Br CDS022332 [0,2,0,0,0,0|0,0,0]=2 173 B6R0.7 CC(=O)C(C)(C)Cl S304212 [0,2,0,0,0,0|0,0,0]=2 174 B6R0.7 CC(=O)C(Cl)(Cl)Cl S439940 [0,2,0,0,0,0|2,0,0]=4 175 B6R0.7 CC(C)(C)C(=N)N S168351 [0,2,0,0,0,0|1,0,0]=3 176 B6R0.7 CC(C)(Cl)[N+](=O)[O-] S565962 [0,2,0,0,0,0|1,0,0]=3 177 B6R0.7 CC(C)(N)C(=O)N CBR00900 [0,2,0,0,0,0|0,0,0]=2 178 B6R0.7 CC(C)(O)C(=O)[O-] R288195 [0,2,0,0,0,0|0,0,0]=2 179 B6R0.7 CC(C)C(C)(C)N CBR02430 [0,2,0,0,0,0|1,0,1]=4 180 B6R0.7 CC(Cl)(Cl)C(=O)[O-] R426326 [0,2,0,0,0,0|1,0,0]=3 181 B6R0.7 CC(N)C(C)(C)C CDS001121 [0,2,0,0,0,0|1,0,1]=4 182 B6R0.7 CC(N)P(=O)(O)O R425923 [0,2,0,0,0,0|2,0,0]=4 183 B6R0.7 CC(O)C(C)(C)O S937371 [0,2,0,0,0,0|0,0,2]=4 184 B6R0.7 CN(C)S(=O)(=O)C S616672 [0,2,0,0,0,0|2,0,0]=4 185 B6R0.7 O=C(O)C(F)(F)F S619701 [0,2,0,0,0,0|2,0,0]=4 186 B6R0.7 O=C([O-])C(F)(F)F S839507 [0,2,0,0,0,0|2,0,0]=4 187 B6R1.2 CC1CCNC1 CDS003772 [0,1,0,1,0,0|1,0,1]=4 188 B6R1.2 CC1NCCS1 CDS001533 [0,1,0,1,0,0|2,0,0]=4 189 B6R1.2 CC1SCCS1 CDS001515 [0,1,0,1,0,0|2,0,0]=4 190 B6R1.2 C[C@@H]1CCNC1 CDS006861 [0,1,0,1,0,0|1,0,1]=4 191 B6R1.2 C[C@H]1CCNC1 CDS009158 [0,1,0,1,0,0|1,0,1]=4 192 B6R1.3 CNCC1CC1 CBR00064 [0,1,0,1,0,0|1,0,1]=4 193 B6R1.3 NCCC1CC1 CDS004252 [0,1,0,1,0,0|1,0,1]=4 194 B6R1.5 O=C1CC(C1)Br SYX00267 [0,1,0,1,0,0|1,0,0]=3 195 B6R1.8 CCC1CC1N CDS012189 [0,1,0,1,0,0|1,0,1]=4 196 B6R1.9 CC1CC1(C)C R289639 [0,1,0,1,0,0|1,0,1]=4 197 B6R1.11 CC(C)C1CC1 R289612 [0,1,0,1,0,0|1,0,1]=4 198 B6R1.11 CC(N)C1CC1 CDS018130 [0,1,0,1,0,0|1,0,1]=4 199 B6R1.11 C[C@@H](N)C1CC1 CDS000831 [0,1,0,1,0,0|1,0,1]=4 200 B6R1.11 NC(=O)C1CC1 S455989 [0,1,0,1,0,0|0,0,0]=2 201 B6R1.11 NC(=S)C1CC1 PH011536 [0,1,0,1,0,0|0,1,0]=3 202 B6R1.4 CC1CCC1=O CDS021461 [0,1,0,1,0,0|0,0,0]=2 203 B6R1.4 O=C1CCC1=O S869309 [0,1,0,1,0,0|1,0,1]=4 204 B6R1.6 BrCC1COC1 CDS024465 [0,1,0,1,0,0|0,0,2]=4 205 B6R1.6 COC1CNC1 CDS006482 [0,1,0,1,0,0|1,0,1]=4 206 B6R1.6 ICC1COC1 CDS024395 [0,1,0,1,0,0|0,0,2]=4 207 B6R1.6 N#CC1CCC1 CDS014291 [0,1,0,1,0,0|1,0,1]=4 208 B6R1.6 NCC1CCC1 CDS009558 [0,1,0,1,0,0|1,0,1]=4 209 B6R1.7 NCC1(CC1)O CDS009576 [0,1,0,1,0,0|1,0,1]=4