0 B5R0.1 C(=O)CC(C)O CDS019977 [0,0,0,0,0,0|2,0,1]=3 1 B5R0.1 C(=O)NC(C)C S378380 [0,0,0,0,0,0|2,0,0]=2 2 B5R0.1 C=C(C)CSC S866024 [0,0,0,0,0,0|1,0,3]=4 3 B5R0.1 C=COC(=O)C S458201 [0,0,0,0,0,0|2,0,2]=4 4 B5R0.1 CC(=O)/C=C\N S312274 [0,0,0,0,0,0|2,0,1]=3 5 B5R0.1 CC(Br)CC#N CDS003547 [0,0,0,0,0,0|2,0,2]=4 6 B5R0.1 CC(C)C=NO S388378 [0,0,0,0,0,0|2,0,0]=2 7 B5R0.1 CC(C)CCCl S564524 [0,0,0,0,0,0|1,0,2]=3 8 B5R0.1 CC(O)CNN CBR01627 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.1 CN(C)CCBr PH011840 [0,0,0,0,0,0|2,0,2]=4 10 B5R0.1 CN(C)CCO S573124 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.1 CNCC(=O)C CBR02406 [0,0,0,0,0,0|2,0,2]=4 12 B5R0.1 CNCC(C)C CDS000422 [0,0,0,0,0,0|1,0,1]=2 13 B5R0.1 COC[C@@H](C)N CDS023796 [0,0,0,0,0,0|2,0,1]=3 14 B5R0.1 COC[C@H](C)N CDS001149 [0,0,0,0,0,0|2,0,1]=3 15 B5R0.1 O=C(O)/C=C/Cl R426903 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.1 O=C(O)/C=C\I PH010791 [0,0,0,0,0,0|3,0,1]=4 17 B5R0.1 O=C([O-])/C=C\Cl T234753 [0,0,0,0,0,0|3,0,1]=4 18 B4R0.1 C#CC(C)N CDS010388 [1,0,0,0,0,0|1,0,2]=4 19 B4R0.1 CC(C)NN CDS002505 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 CC(C)NN CDS002842 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 CSC(=O)C CDS001513 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.2 C=CCCN CDS021978 [1,0,0,0,0,0|1,0,2]=4 23 B4R0.2 CCCC[NH3+] S342920 [1,0,0,0,0,0|1,0,2]=4 24 B4R0.2 CC[PbH2]CC S818542 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.2 CS[PbH2]SC S549991 [1,0,0,0,0,0|3,0,0]=4 26 B4R0.2 OC/C=C/Br S880973 [1,0,0,0,0,0|2,0,0]=3 27 B6R0.1 C(=O)CC(C)OC T278319 [0,1,0,0,0,0|1,0,1]=3 28 B6R0.1 C/C=C/[C@H](C)CC R289493 [0,1,0,0,0,0|0,0,0]=1 29 B6R0.1 C/C=C\C(C)CC R289485 [0,1,0,0,0,0|0,0,0]=1 30 B6R0.1 CC(CO)CCN CDS000171 [0,1,0,0,0,0|1,0,2]=4 31 B6R0.1 CC/C=C(\C)/CC R289574 [0,1,0,0,0,0|0,0,2]=3 32 B6R0.1 CC/C=C(\C)/CC R289582 [0,1,0,0,0,0|0,0,2]=3 33 B6R0.1 CC/C=C(\C)/CO S888702 [0,1,0,0,0,0|0,0,2]=3 34 B6R0.1 CCC(C)CCN CBR00385 [0,1,0,0,0,0|1,0,2]=4 35 B6R0.1 CCC(C)NC=O S620394 [0,1,0,0,0,0|2,0,0]=3 36 B6R0.1 CCCC(C)NC PH018184 [0,1,0,0,0,0|0,0,2]=3 37 B6R0.1 CCCC(N)CC CBR01120 [0,1,0,0,0,0|1,0,2]=4 38 B6R0.1 CCNC(C)CC CBR00870 [0,1,0,0,0,0|1,0,1]=3 39 B6R0.1 CC[C@H](N)COC PH019017 [0,1,0,0,0,0|2,0,1]=4 40 B6R0.1 CNC(C)CCO CBR02003 [0,1,0,0,0,0|1,0,2]=4 41 B6R0.1 COC(=O)/C=C\I SYX00331 [0,1,0,0,0,0|2,0,1]=4 42 B6R0.1 COCC(O)CCl S615455 [0,1,0,0,0,0|2,0,1]=4 43 B6R0.1 COCC(O)CN CDS009718 [0,1,0,0,0,0|2,0,1]=4 44 B6R0.1 C[C@@H](CO)CCN CDS000036 [0,1,0,0,0,0|1,0,2]=4 45 B6R0.2 C=C(C)CC(C)C R289256 [0,1,0,0,0,0|0,0,1]=2 46 B6R0.2 CC(=CB(O)O)C CDS007838 [0,1,0,0,0,0|2,0,1]=4 47 B6R0.2 CC(=CC(C)C)C R289302 [0,1,0,0,0,0|0,0,0]=1 48 B6R0.2 CC(=CN(C)C)C S365297 [0,1,0,0,0,0|1,0,0]=2 49 B6R0.2 CC(=N)CC(=O)C S366234 [0,1,0,0,0,0|1,0,2]=4 50 B6R0.2 CC(=O)NC(C)C S378992 [0,1,0,0,0,0|1,0,0]=2 51 B6R0.2 CC(=O)SC(=O)C R425621 [0,1,0,0,0,0|2,0,1]=4 52 B6R0.2 CC(C)CC(=O)[O-] S693154 [0,1,0,0,0,0|1,0,1]=3 53 B6R0.2 CC(C)OC(=S)N PH008713 [0,1,0,0,0,0|2,0,0]=3 54 B6R0.2 CC(Cl)CC(=O)O S419621 [0,1,0,0,0,0|2,0,1]=4 55 B6R0.2 CN(C)CC(=O)Cl CDS013657 [0,1,0,0,0,0|2,0,1]=4 56 B6R0.3 C#CC(O)C(C)C CDS001233 [0,1,0,0,0,0|0,0,3]=4 57 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [0,1,0,0,0,0|2,0,1]=4 58 B6R0.3 C=CC(C)C(C)C R289299 [0,1,0,0,0,0|0,0,2]=3 59 B6R0.3 C=CC(O)C(C)C S442062 [0,1,0,0,0,0|0,0,2]=3 60 B6R0.3 CC(=O)/C(=C/Cl)/Cl PH011277 [0,1,0,0,0,0|2,0,1]=4 61 B6R0.3 CC(=O)/C(=C/[O-])/C S808946 [0,1,0,0,0,0|2,0,1]=4 62 B6R0.3 CC(C)/C(=N\O)/N MNO000140 [0,1,0,0,0,0|2,0,0]=3 63 B6R0.3 CC(C)C(=O)NN CDS003555 [0,1,0,0,0,0|2,0,0]=3 64 B6R0.3 CC(O)C(=O)NN PH018680 [0,1,0,0,0,0|3,0,0]=4 65 B6R0.3 CN(C)C(=O)CBr CDS023710 [0,1,0,0,0,0|2,0,1]=4 66 B6R0.3 CN(C)C(=O)CO CDS023758 [0,1,0,0,0,0|2,0,1]=4 67 B6R0.3 CNC(=O)[C@H](C)N CDS020776 [0,1,0,0,0,0|2,0,0]=3 68 B6R0.3 CNC(C)C(C)C CBR00876 [0,1,0,0,0,0|1,0,1]=3 69 B6R0.3 COC(=O)C(C)N S378909 [0,1,0,0,0,0|2,0,0]=3 70 B6R0.3 FC(F)/C(=C/Cl)/Cl S407518 [0,1,0,0,0,0|3,0,0]=4 71 B6R0.4 C#C/C=C/C(C)C T269360 [0,1,0,0,0,0|0,0,1]=2 72 B6R0.4 C=CCCC(C)C R289442 [0,1,0,0,0,0|0,0,2]=3 73 B6R0.4 C=CCNC(C)C CBR02371 [0,1,0,0,0,0|0,0,2]=3 74 B6R0.4 CC(C)CN=C=S CDS001467 [0,1,0,0,0,0|1,0,2]=4 75 B6R0.4 CC(C)OCCN CDS000373 [0,1,0,0,0,0|1,0,1]=3 76 B6R0.4 CC/C=C/C(=O)Cl PH009861 [0,1,0,0,0,0|2,0,1]=4 77 B6R0.4 CCCC=C(C)C S419117 [0,1,0,0,0,0|0,0,2]=3 78 B6R0.4 CCCSC(C)C S570702 [0,1,0,0,0,0|0,0,2]=3 79 B6R0.4 CSCCC(C)C S351520 [0,1,0,0,0,0|0,0,2]=3 80 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [0,1,0,0,0,0|0,0,3]=4 81 B6R0.5 C(=C\C(C)(C)C)\C S411922 [0,1,0,0,0,0|0,0,0]=1 82 B6R0.5 C(=C\C(C)(C)C)\C S437441 [0,1,0,0,0,0|0,0,0]=1 83 B6R0.5 C=CCC(C)(C)O S437506 [0,1,0,0,0,0|0,0,2]=3 84 B6R0.5 CC(C)(C)/C=N/O PH009800 [0,1,0,0,0,0|2,0,0]=3 85 B6R0.5 CC(C)(C)CC#N PH014763 [0,1,0,0,0,0|1,0,2]=4 86 B6R0.5 CC(C)(C)CCCl S416630 [0,1,0,0,0,0|1,0,2]=4 87 B6R0.5 CC(C)(C)NC#N S435139 [0,1,0,0,0,0|2,0,1]=4 88 B6R0.5 CC(C)(Cl)CCCl S434116 [0,1,0,0,0,0|1,0,2]=4 89 B6R0.5 CC(C)(F)CCO PH018175 [0,1,0,0,0,0|1,0,2]=4 90 B6R0.5 CC(C)(O)C#CBr S881309 [0,1,0,0,0,0|1,0,2]=4 91 B6R0.5 CC(C)(O)CCCl CDS019086 [0,1,0,0,0,0|1,0,2]=4 92 B6R0.5 CC(C)(O)CCN CDS019270 [0,1,0,0,0,0|1,0,2]=4 93 B6R0.5 CCNC(C)(C)C CDS000392 [0,1,0,0,0,0|1,0,1]=3 94 B6R0.5 CNCC(C)(C)C CBR00855 [0,1,0,0,0,0|1,0,1]=3 95 B6R0.5 CNCC(C)(C)C CDS011416 [0,1,0,0,0,0|1,0,1]=3 96 B6R0.5 COCC(C)(C)N CBR00858 [0,1,0,0,0,0|1,0,1]=3 97 B6R1.2 CC1=CC=NN1 CDS002430 [0,0,0,1,0,0|2,0,1]=4 98 B6R1.2 CC1=COC=C1 CDS019631 [0,0,0,1,0,0|1,0,2]=4 99 B6R1.2 CC1CCNC1 CDS003772 [0,0,0,1,0,0|1,0,1]=3 100 B6R1.2 CC1NCCS1 CDS001533 [0,0,0,1,0,0|2,0,1]=4 101 B6R1.2 CC1SCCS1 CDS001515 [0,0,0,1,0,0|2,0,1]=4 102 B6R1.2 C[C@@H]1CCNC1 CDS006861 [0,0,0,1,0,0|1,0,1]=3 103 B6R1.2 C[C@H]1CCNC1 CDS009158 [0,0,0,1,0,0|1,0,1]=3 104 B6R1.2 OC1CCCO1 CDS007077 [0,0,0,1,0,0|2,0,1]=4 105 B6R1.2 O[C@H]1CCNC1 CDS003495 [0,0,0,1,0,0|2,0,1]=4 106 B6R1.3 CNCC1CC1 CBR00064 [0,0,0,1,0,0|1,0,1]=3 107 B6R1.3 NCCC1CC1 CDS004252 [0,0,0,1,0,0|1,0,2]=4 108 B6R1.5 CN1CC(C1)N CDS007511 [0,0,0,1,0,0|2,0,1]=4 109 B6R1.5 O=C1CC(C1)Br SYX00267 [0,0,0,1,0,0|2,0,1]=4 110 B6R1.8 CCC1CC1N CDS012189 [0,0,0,1,0,0|1,0,2]=4 111 B6R1.9 CC1CC1(C)C R289639 [0,0,0,1,0,0|0,0,2]=3 112 B6R1.11 CC(C)C1CC1 R289612 [0,0,0,1,0,0|0,0,2]=3 113 B6R1.11 CC(N)C1CC1 CDS018130 [0,0,0,1,0,0|1,0,2]=4 114 B6R1.11 C[C@@H](N)C1CC1 CDS000831 [0,0,0,1,0,0|1,0,2]=4 115 B3R0.1 C=CCN CDS000416 [2,0,0,0,0,0|1,0,0]=3 116 B3R0.1 C=C[Hg]Cl S881899 [2,0,0,0,0,0|2,0,0]=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|1,0,0]=3 119 B3R0.1 CC[Hg]Cl S659541 [2,0,0,0,0,0|2,0,0]=4 120 B3R0.2 CC(C)N CDS000378 [2,0,0,0,0,0|1,0,0]=3 121 B3R0.2 CN(C)C S434639 [2,0,0,0,0,0|1,0,0]=3 122 B5R0.3 C(=O)C(S)CO S612626 [1,1,0,0,0,0|2,0,0]=4 123 B5R0.3 C/C(=C\Br)/CO S881295 [1,1,0,0,0,0|1,0,1]=4 124 B5R0.3 C=CC(C)C#N PH011344 [1,1,0,0,0,0|0,0,1]=3 125 B5R0.3 C=CC(O)CBr TMT00686 [1,1,0,0,0,0|1,0,0]=3 126 B5R0.3 CC(CN)CO CDS010871 [1,1,0,0,0,0|1,0,1]=4 127 B5R0.3 CCC(C)NN PH019109 [1,1,0,0,0,0|1,0,1]=4 128 B5R0.3 CCC(N)CC TMT00064 [1,1,0,0,0,0|1,0,1]=4 129 B5R0.3 CCC(O)CBr PH018186 [1,1,0,0,0,0|1,0,1]=4 130 B5R0.3 CCC(O)CN CDS000624 [1,1,0,0,0,0|1,0,1]=4 131 B5R0.4 CC(C)(O)CN CDS007515 [1,1,0,0,0,0|1,0,1]=4 132 B5R0.5 C=C(C)C(=O)C CDS000556 [1,1,0,0,0,0|0,0,2]=4 133 B5R0.5 C=C(C)C(C)O T277479 [1,1,0,0,0,0|1,0,0]=3 134 B5R0.5 CC(=O)C(C)F CDS002853 [1,1,0,0,0,0|1,0,0]=3 135 B5R0.5 CC(=S)N(C)C S622877 [1,1,0,0,0,0|1,0,0]=3 136 B5R0.5 CC(C)C(=N)N CDS015019 [1,1,0,0,0,0|1,0,0]=3 137 B5R0.5 CC(C)C(=S)N PH006913 [1,1,0,0,0,0|1,0,0]=3 138 B5R0.5 CC(O)C(=O)[O-] S933260 [1,1,0,0,0,0|2,0,0]=4 139 B5R0.2 C=C=CCCI T230871 [1,1,0,0,0,0|0,0,2]=4 140 B5R0.2 C=CCNCC PH014544 [1,1,0,0,0,0|0,0,2]=4 141 B5R0.2 C=CCSCC S620327 [1,1,0,0,0,0|0,0,2]=4 142 B5R0.2 C=CSCCO PH007226 [1,1,0,0,0,0|1,0,1]=4 143 B5R0.2 CCC/C=N/O S429139 [1,1,0,0,0,0|1,0,1]=4 144 B5R0.2 CCCCSC S447420 [1,1,0,0,0,0|0,0,2]=4 145 B5R0.2 CCCNCC CDS000615 [1,1,0,0,0,0|0,0,2]=4 146 B5R0.2 CCCOCC CDS000380 [1,1,0,0,0,0|0,0,2]=4 147 B5R0.2 CCNNCC S814563 [1,1,0,0,0,0|1,0,1]=4 148 B5R0.2 CCOCCN CDS000379 [1,1,0,0,0,0|1,0,1]=4 149 B5R0.2 CCSCCO PH011451 [1,1,0,0,0,0|1,0,1]=4 150 B5R0.2 CNCCCBr PH013730 [1,1,0,0,0,0|1,0,1]=4 151 B5R0.2 COCCSC S698245 [1,1,0,0,0,0|1,0,1]=4 152 B5R0.2 OC/C=C/CO PH000110 [1,1,0,0,0,0|1,0,0]=3 153 B7R0.2 C=C(CO)CC(C)C T296279 [0,2,0,0,0,0|0,0,1]=3 154 B7R0.2 C=CC(C)OC(=O)C S413755 [0,2,0,0,0,0|1,0,1]=4 155 B7R0.2 C=CC(O)CC(C)C PH008414 [0,2,0,0,0,0|0,0,2]=4 156 B7R0.2 CC(=O)NC(C)C=O PH018360 [0,2,0,0,0,0|1,0,1]=4 157 B7R0.2 CC(C)CC(=O)C#N R260371 [0,2,0,0,0,0|0,0,2]=4 158 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [0,2,0,0,0,0|0,0,2]=4 159 B7R0.2 CC(C)OC(=O)CS S593931 [0,2,0,0,0,0|1,0,0]=3 160 B7R0.2 CC(C)OC(=O)NF PH009513 [0,2,0,0,0,0|2,0,0]=4 161 B7R0.2 CC(CCl)CN(C)C R276561 [0,2,0,0,0,0|1,0,1]=4 162 B7R0.2 CC(CN)CN(C)C CBR00154 [0,2,0,0,0,0|1,0,1]=4 163 B7R0.2 CCC(=O)OC(C)C CDS000574 [0,2,0,0,0,0|0,0,1]=3 164 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,2,0,0,0,0|1,0,1]=4 165 B7R0.2 CCC(O)CC(C)C S447455 [0,2,0,0,0,0|0,0,2]=4 166 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,2,0,0,0,0|1,0,1]=4 167 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,2,0,0,0,0|1,0,1]=4 168 B7R0.2 COC(=O)/C=C(/C)\N S613886 [0,2,0,0,0,0|1,0,1]=4 169 B7R0.2 COC(=O)/C=C(\C)/[O-] S586625 [0,2,0,0,0,0|1,0,1]=4 170 B7R0.2 COC(=O)CC(C)Cl S559458 [0,2,0,0,0,0|1,0,1]=4 171 B7R0.2 COC(=O)NC(C)C PH006940 [0,2,0,0,0,0|1,0,0]=3 172 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,2,0,0,0,0|0,0,2]=4 173 B7R0.3 C=C/C=C/C(C)C=C S418986 [0,2,0,0,0,0|0,0,2]=4 174 B7R0.3 C=CC(O)C/C=C\C T241768 [0,2,0,0,0,0|1,0,1]=4 175 B7R0.3 C=CCSC(C)CC S366307 [0,2,0,0,0,0|0,0,2]=4 176 B7R0.3 CC(CN)OCCO PH007420 [0,2,0,0,0,0|1,0,1]=4 177 B7R0.3 CCCN[C@@H](C)CO PH014617 [0,2,0,0,0,0|0,0,2]=4 178 B7R0.3 CCCN[C@H](C)CO PH014618 [0,2,0,0,0,0|0,0,2]=4 179 B7R0.3 CCCSC(C)CC S570672 [0,2,0,0,0,0|0,0,2]=4 180 B7R0.5 C/C(=C\C#N)/C(C)C PH010111 [0,2,0,0,0,0|0,0,1]=3 181 B7R0.5 C=C(CCC)C(C)C R289221 [0,2,0,0,0,0|0,0,1]=3 182 B7R0.5 CC(C)C(N)CCO BBO000682 [0,2,0,0,0,0|0,0,2]=4 183 B7R0.5 CC/C=C(\C)/C(C)C R289558 [0,2,0,0,0,0|0,0,0]=2 184 B7R0.5 CCCC(=C(C)C)C R289469 [0,2,0,0,0,0|0,0,2]=4 185 B7R0.5 CCCC(C)C(C)O S433373 [0,2,0,0,0,0|0,0,2]=4 186 B7R0.5 CCOC(=O)C(C)N CDS015013 [0,2,0,0,0,0|1,0,1]=4 187 B7R0.5 CCOC(=O)N(C)C PH001938 [0,2,0,0,0,0|1,0,1]=4 188 B7R0.5 CN(C)C(=O)CCN CBR00920 [0,2,0,0,0,0|1,0,1]=4 189 B7R0.5 CNCC(=O)N(C)C CDS007544 [0,2,0,0,0,0|1,0,1]=4 190 B7R0.5 COCC(=O)C(C)C CDS024045 [0,2,0,0,0,0|0,0,1]=3 191 B7R0.5 CSCC(=O)N(C)C PH007257 [0,2,0,0,0,0|1,0,1]=4 192 B7R0.7 C/C=C/C(O)CCC S417386 [0,2,0,0,0,0|1,0,0]=3 193 B7R0.7 C=CCC(O)/C=C\C S505013 [0,2,0,0,0,0|1,0,0]=3 194 B7R0.7 CCCC(C)CC#N PH002982 [0,2,0,0,0,0|0,0,2]=4 195 B7R0.7 CCOC(C)CCO S322008 [0,2,0,0,0,0|1,0,1]=4 196 B7R0.7 CCOC(C)CNC CBR01487 [0,2,0,0,0,0|1,0,1]=4 197 B7R0.10 C/C=C(\C)/C(=O)OC CDS001207 [0,2,0,0,0,0|1,0,1]=4 198 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,2,0,0,0,0|1,0,1]=4 199 B7R0.10 CCC(C)/C(=N/O)/N CBR01424 [0,2,0,0,0,0|2,0,0]=4 200 B7R0.10 CCN(C)C(C)CO CBR01495 [0,2,0,0,0,0|1,0,1]=4 201 B7R0.10 CNC(C)C(=O)OC CBR01417 [0,2,0,0,0,0|1,0,0]=3 202 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [0,2,0,0,0,0|1,0,0]=3 203 B7R0.10 COC(=O)[C@H](N)CS PH013124 [0,2,0,0,0,0|2,0,0]=4 204 B7R0.11 C=CCC(C)(C)CO T273422 [0,2,0,0,0,0|0,0,2]=4 205 B7R0.11 C=CCC(C)(O)CC S411957 [0,2,0,0,0,0|0,0,2]=4 206 B7R0.11 CCCC(C)(C)CC R289418 [0,2,0,0,0,0|0,0,2]=4 207 B7R0.11 CCCC(C)(O)CC S426865 [0,2,0,0,0,0|0,0,2]=4 208 B7R0.11 CNCC(C)(C)CO CBR00150 [0,2,0,0,0,0|1,0,1]=4 209 B7R0.11 COCC(C)(C)CN CBR00889 [0,2,0,0,0,0|1,0,1]=4 210 B7R0.12 CCN[C@H](CC)CO PH018891 [0,2,0,0,0,0|1,0,1]=4 211 B7R0.12 CCOC(CC)CN CBR01063 [0,2,0,0,0,0|1,0,1]=4 212 B7R0.9 C/C(=C\S(=O)(=O)C)/I S779059 [0,2,0,0,0,0|2,0,0]=4 213 B7R0.9 CC(=O)CC(C)(C)S CDS009189 [0,2,0,0,0,0|0,0,1]=3 214 B7R0.9 CC(C)(C)NC(=S)N PH011066 [0,2,0,0,0,0|2,0,0]=4 215 B7R0.9 CC(C)CC(C)(C)N CBR01536 [0,2,0,0,0,0|0,0,2]=4 216 B7R0.9 CC(C)CC(C)(C)O S679178 [0,2,0,0,0,0|0,0,2]=4 217 B7R0.9 CC(C)NS(=O)(=O)C PH007925 [0,2,0,0,0,0|2,0,0]=4 218 B7R0.9 CC(C)SC(C)(C)C S570680 [0,2,0,0,0,0|1,0,1]=4 219 B7R0.9 CC(O)CC(C)(C)S CDS012171 [0,2,0,0,0,0|0,0,2]=4 220 B7R0.9 CN(C)CC(C)(C)N CBR01568 [0,2,0,0,0,0|1,0,1]=4 221 B7R0.16 CC(N)C(=O)N(C)C CBR01336 [0,2,0,0,0,0|1,0,1]=4 222 B7R0.16 CC(O)C(=O)N(C)C CDS021721 [0,2,0,0,0,0|1,0,1]=4 223 B7R0.16 CN(C)C(=O)C(=O)O CDS003371 [0,2,0,0,0,0|2,0,0]=4 224 B7R0.16 [C@H](N)(C(=O)N)C(C)C S777749 [0,2,0,0,0,0|1,0,1]=4 225 B7R0.13 C=CC(C)(O)C(C)C PH007071 [0,2,0,0,0,0|0,0,2]=4 226 B7R0.14 C/C=C(\C)/C(C)(C)C R289345 [0,2,0,0,0,0|0,0,0]=2 227 B7R0.14 C=CC(C)C(C)(C)O S433365 [0,2,0,0,0,0|0,0,2]=4 228 B7R0.14 CC(C)(C)C(=O)NN CDS004742 [0,2,0,0,0,0|2,0,0]=4 229 B7R0.14 CC(C)(O)C(=O)NN S677418 [0,2,0,0,0,0|2,0,0]=4 230 B7R0.15 C(=O)C(CC)C(C)C S416274 [0,2,0,0,0,0|0,0,2]=4 231 B7R0.4 C/C=C/C=C\C(C)O T211419 [0,2,0,0,0,0|1,0,0]=3 232 B7R0.4 CC(C)CNCCO CBR01428 [0,2,0,0,0,0|0,0,2]=4 233 B7R0.4 CC(C)CSCCO PH017930 [0,2,0,0,0,0|0,0,2]=4 234 B7R0.4 CC(C)OCCC#N S563188 [0,2,0,0,0,0|1,0,1]=4 235 B7R0.4 CC(C)OCCCO CBR02059 [0,2,0,0,0,0|0,0,2]=4 236 B7R0.4 CC(C)OCCNN PH019433 [0,2,0,0,0,0|1,0,1]=4 237 B7R0.4 CC/C=C/CC(C)C R289604 [0,2,0,0,0,0|0,0,0]=2 238 B7R0.4 CCC/C=C/C(=O)C CDS001219 [0,2,0,0,0,0|1,0,1]=4 239 B7R0.4 CCC/C=C/C(C)C R289590 [0,2,0,0,0,0|0,0,0]=2 240 B7R0.4 CCC/C=C/C(C)C S369713 [0,2,0,0,0,0|0,0,0]=2 241 B7R0.4 CCCCSC(C)C S570605 [0,2,0,0,0,0|0,0,2]=4 242 B7R0.4 CCCSCC(C)C S547131 [0,2,0,0,0,0|0,0,2]=4 243 B7R0.4 COCCNC(C)C CDS000174 [0,2,0,0,0,0|0,0,2]=4 244 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,2,0,0,0,0|0,0,1]=3 245 B7R0.6 CC(C)/C=C/C(C)C R289566 [0,2,0,0,0,0|0,0,0]=2 246 B7R0.6 CC(C)CCC(=N)N CBR00806 [0,2,0,0,0,0|1,0,1]=4 247 B7R0.6 CC(C)CCC(=N)N PH014985 [0,2,0,0,0,0|1,0,1]=4 248 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,2,0,0,0,0|1,0,1]=4 249 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [0,2,0,0,0,0|0,0,2]=4 250 B7R0.6 CC(C)CC[C@@H](C)N S408158 [0,2,0,0,0,0|0,0,2]=4 251 B7R0.6 CC(C)CNC(C)C CBR01340 [0,2,0,0,0,0|0,0,2]=4 252 B7R0.6 CC(C)COC(=O)N S362840 [0,2,0,0,0,0|1,0,1]=4 253 B7R0.6 CC(C)CSC(C)C S547204 [0,2,0,0,0,0|0,0,2]=4 254 B7R0.6 CC(C)NNC(C)C S764884 [0,2,0,0,0,0|1,0,1]=4 255 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,2,0,0,0,0|1,0,1]=4 256 B7R0.6 CC(O)/C=C/C(C)O S450693 [0,2,0,0,0,0|1,0,0]=3 257 B7R0.8 C(=C/[Si](C)(C)C)\CO T278297 [0,2,0,0,0,0|0,1,0]=3 258 B7R0.8 C(=C\[Si](C)(C)C)\CO T220086 [0,2,0,0,0,0|0,1,0]=3 259 B7R0.8 CC(C)(C)SCCO R395358 [0,2,0,0,0,0|1,0,1]=4 260 B7R0.8 CCNCC(C)(C)O S373400 [0,2,0,0,0,0|0,0,2]=4 261 B7R0.8 CNCCC(C)(C)O CBR00149 [0,2,0,0,0,0|0,0,2]=4 262 B5R1.3 CNC1CC1 CDS021441 [1,0,0,1,0,0|1,0,0]=3 263 B5R1.4 CC1CC1N CDS012259 [1,0,0,1,0,0|1,0,1]=4 264 B5R1.1 C1=CCNC1 ANV00248 [1,0,0,1,0,0|1,0,0]=3 265 B5R1.1 C1=NNCC1 CDS000117 [1,0,0,1,0,0|2,0,0]=4 266 B7R1.1 BrCC1CCCC1 CDS005521 [0,1,0,1,0,0|0,0,2]=4 267 B7R1.1 BrCC1CCCO1 CDS001200 [0,1,0,1,0,0|1,0,1]=4 268 B7R1.1 CCC1C=CCC1 S416223 [0,1,0,1,0,0|0,0,0]=2 269 B7R1.1 CNC1CCCC1 CDS004583 [0,1,0,1,0,0|0,0,2]=4 270 B7R1.1 CN[C@@H]1CCNC1 CDS000051 [0,1,0,1,0,0|1,0,1]=4 271 B7R1.1 CN[C@H]1CCNC1 CDS000053 [0,1,0,1,0,0|1,0,1]=4 272 B7R1.1 COC1C=CCC1 S702501 [0,1,0,1,0,0|0,0,0]=2 273 B7R1.1 COC1CCNC1 CDS009205 [0,1,0,1,0,0|1,0,1]=4 274 B7R1.1 ClCC1CCOC1 CDS022549 [0,1,0,1,0,0|1,0,1]=4 275 B7R1.1 NCC1CCCC1 SYX00193 [0,1,0,1,0,0|0,0,2]=4 276 B7R1.1 NCC1CCNC1 CDS009628 [0,1,0,1,0,0|1,0,1]=4 277 B7R1.1 OCC1CCCN1 CDS000339 [0,1,0,1,0,0|1,0,1]=4 278 B7R1.2 CC1CCC(N1)C S652032 [0,1,0,1,0,0|1,0,1]=4 279 B7R1.2 CC1CNC(=S)S1 S920002 [0,1,0,1,0,0|2,0,0]=4 280 B7R1.2 CC1COC(=O)C1 PH007953 [0,1,0,1,0,0|1,0,1]=4 281 B7R1.2 CC1COC(=O)N1 CBR01603 [0,1,0,1,0,0|2,0,0]=4 282 B7R1.2 CC1OC(=O)CS1 PH007278 [0,1,0,1,0,0|2,0,0]=4 283 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [0,1,0,1,0,0|1,0,1]=4 284 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,1,0,1,0,0|2,0,0]=4 285 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,1,0,1,0,0|1,0,1]=4 286 B7R1.2 OC1C=CC(C1)O S779164 [0,1,0,1,0,0|1,0,0]=3 287 B7R1.3 CC1=CCCNC1 PHB00292 [0,1,0,1,0,0|0,0,2]=4 288 B7R1.3 CC1=CCNCC1 CBR01822 [0,1,0,1,0,0|0,0,2]=4 289 B7R1.3 CC1CNCCO1 CDS022716 [0,1,0,1,0,0|1,0,1]=4 290 B7R1.3 CC1NCCCS1 T149675 [0,1,0,1,0,0|1,0,1]=4 291 B7R1.4 CC1=C(CCC1)Br T256854 [0,1,0,1,0,0|0,0,2]=4 292 B7R1.4 CC1=CCCC1O T295310 [0,1,0,1,0,0|1,0,0]=3 293 B7R1.4 CC1CCCC1C R289701 [0,1,0,1,0,0|0,0,2]=4 294 B7R1.4 CC1CCCC1O CDS001174 [0,1,0,1,0,0|0,0,2]=4 295 B7R1.4 CN1CCN=C1N S897663 [0,1,0,1,0,0|2,0,0]=4 296 B7R1.4 CN1CCNC1=O CDS006142 [0,1,0,1,0,0|2,0,0]=4 297 B7R1.4 NC1CCOC1=O CDS012715 [0,1,0,1,0,0|2,0,0]=4 298 B7R1.4 NC1CCSC1=O S784036 [0,1,0,1,0,0|2,0,0]=4 299 B7R1.4 N[C@H]1CCNC1=O CDS010107 [0,1,0,1,0,0|2,0,0]=4 300 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,1,0,1,0,0|2,0,0]=4 301 B7R1.4 OC1C=CCC1O PH007055 [0,1,0,1,0,0|1,0,0]=3 302 B7R1.4 O[C@@H]1CCC=C1Br T262943 [0,1,0,1,0,0|1,0,0]=3 303 B7R1.6 COC=C1COC1 SYX00441 [0,1,0,1,0,0|1,0,1]=4 304 B7R1.15 CC1NC(=O)C1C T173835 [0,1,0,1,0,0|2,0,0]=4 305 B7R1.15 CC1NC(=O)C1C T173843 [0,1,0,1,0,0|2,0,0]=4 306 B7R1.21 CCCC1(CC1)N CBR00865 [0,1,0,1,0,0|0,0,2]=4 307 B7R1.22 CCC(=O)C1CC1 CDS023679 [0,1,0,1,0,0|0,0,1]=3 308 B7R1.22 CCC(N)C1CC1 CBR01739 [0,1,0,1,0,0|0,0,2]=4 309 B7R1.22 CNC(=O)C1CC1 S261831 [0,1,0,1,0,0|1,0,0]=3 310 B7R1.22 COC(=O)N1CC1 T175501 [0,1,0,1,0,0|2,0,0]=4 311 B7R1.22 NNC(=O)C1CC1 PH010669 [0,1,0,1,0,0|2,0,0]=4 312 B7R1.22 O=C(CBr)C1CC1 TMT00623 [0,1,0,1,0,0|1,0,1]=4 313 B7R1.25 CC1(COC1)CBr CDS007824 [0,1,0,1,0,0|1,0,1]=4 314 B7R1.25 CC1(COC1)CN CDS019169 [0,1,0,1,0,0|1,0,1]=4 315 B7R1.25 CC1(CSC1)CO SYX00240 [0,1,0,1,0,0|1,0,1]=4 316 B7R1.12 CC1CC1C(=O)N EME00444 [0,1,0,1,0,0|1,0,1]=4 317 B7R1.20 CC(=O)CC1CC1 PH014420 [0,1,0,1,0,0|0,0,1]=3 318 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,1,0,1,0,0|1,0,1]=4 319 B7R1.32 CC1(CC1(C)C)C R289647 [0,1,0,1,0,0|0,0,2]=4 320 B7R1.19 CC(C)C1(CC1)N CBR00890 [0,1,0,1,0,0|0,0,2]=4 321 B7R1.7 CCCNC1CC1 CBR00141 [0,1,0,1,0,0|0,0,2]=4 322 B7R1.7 CCNCC1CC1 CBR01783 [0,1,0,1,0,0|0,0,2]=4 323 B7R1.14 CC1(CCCN1)C CDS009329 [0,1,0,1,0,0|0,0,2]=4 324 B7R1.14 CC1(COCN1)C S942308 [0,1,0,1,0,0|1,0,1]=4 325 B7R1.14 CC1(NCCS1)C CDS000182 [0,1,0,1,0,0|1,0,1]=4 326 B7R1.14 O=S1(=O)C=CCC1 SYX00239 [0,1,0,1,0,0|2,0,0]=4 327 B7R1.26 CC(C)(C)C1CO1 CDS001448 [0,1,0,1,0,0|1,0,1]=4 328 B7R1.26 CC(C)(O)C1CC1 S671177 [0,1,0,1,0,0|0,0,2]=4