0 B5R0.2 C#CCSCC R436380 [0,0,0,0,0,0|1,0,1]=2 1 B5R0.2 C=C=CCCI T230871 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.2 C=CCNCC PH014544 [0,0,0,0,0,0|2,0,1]=3 3 B5R0.2 C=CCSCC S620327 [0,0,0,0,0,0|1,0,1]=2 4 B5R0.2 C=CSCCO PH007226 [0,0,0,0,0,0|0,0,2]=2 5 B5R0.2 CCC/C=N/O S429139 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.2 CCCCSC S447420 [0,0,0,0,0,0|3,0,0]=3 7 B5R0.2 CCCC[Hg]Cl S829617 [0,0,0,0,0,0|3,0,0]=3 8 B5R0.2 CCCNCC CDS000615 [0,0,0,0,0,0|2,0,0]=2 9 B5R0.2 CCCOCC CDS000380 [0,0,0,0,0,0|1,1,0]=2 10 B5R0.2 CCNNCC S814563 [0,0,0,0,0,0|3,0,0]=3 11 B5R0.2 CCOCCN CDS000379 [0,0,0,0,0,0|1,1,0]=2 12 B5R0.2 CCSCCO PH011451 [0,0,0,0,0,0|0,0,0]=0 13 B5R0.2 CNCCCBr PH013730 [0,0,0,0,0,0|3,0,0]=3 14 B5R0.2 COCCSC S698245 [0,0,0,0,0,0|4,0,0]=4 15 B5R0.2 CSCCC#N T160407 [0,0,0,0,0,0|3,0,1]=4 16 B5R0.2 OC/C=C/CO PH000110 [0,0,0,0,0,0|2,0,1]=3 17 B5R0.2 OCCC#CI T240249 [0,0,0,0,0,0|2,0,1]=3 18 B4R0.2 C=CCCN CDS021978 [1,0,0,0,0,0|1,0,2]=4 19 B4R0.2 CCCC[NH3+] S342920 [1,0,0,0,0,0|1,0,0]=2 20 B4R0.2 CC[PbH2]CC S818542 [1,0,0,0,0,0|1,0,0]=2 21 B4R0.2 CNCC#N CDS000167 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.2 CNCC#N S570885 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.2 CS[PbH2]SC S549991 [1,0,0,0,0,0|3,0,0]=4 24 B4R0.2 N#CCCI PH007185 [1,0,0,0,0,0|2,0,1]=4 25 B4R0.2 N#CCCN CDS007521 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.2 N#CCCS OTV000794 [1,0,0,0,0,0|1,1,1]=4 27 B4R0.2 NCCCF CDS007794 [1,0,0,0,0,0|2,0,0]=3 28 B4R0.2 OC/C=C/Br S880973 [1,0,0,0,0,0|1,0,2]=4 29 B4R0.2 OCCCF CDS002969 [1,0,0,0,0,0|1,0,0]=2 30 B4R0.2 OCNCCl R464872 [1,0,0,0,0,0|2,0,0]=3 31 B4R0.2 SCCCN OTV000791 [1,0,0,0,0,0|1,1,0]=3 32 B6R0.1 C/C=C/[C@H](C)CC R289493 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.1 C/C=C\C(C)CC R289485 [0,1,0,0,0,0|2,0,1]=4 34 B6R0.1 C=C(CO)CCO T293814 [0,1,0,0,0,0|2,0,0]=3 35 B6R0.1 CC(CO)CCN CDS000171 [0,1,0,0,0,0|2,0,0]=3 36 B6R0.1 CC/C=C(\C)/CC R289574 [0,1,0,0,0,0|2,0,1]=4 37 B6R0.1 CC/C=C(\C)/CC R289582 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.1 CC/C=C(\C)/CO S888702 [0,1,0,0,0,0|1,0,1]=3 39 B6R0.1 CCC(=O)COC CDS024044 [0,1,0,0,0,0|3,0,0]=4 40 B6R0.1 CCC(=O)OCS PH000959 [0,1,0,0,0,0|2,1,0]=4 41 B6R0.1 CCC(C)CCN CBR00385 [0,1,0,0,0,0|2,0,0]=3 42 B6R0.1 CCCC(C)NC PH018184 [0,1,0,0,0,0|3,0,0]=4 43 B6R0.1 CCCC(N)CC CBR01120 [0,1,0,0,0,0|2,0,0]=3 44 B6R0.1 CCNC(=O)CBr CBR01984 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.1 CCNC(=O)CCl TMT00299 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.1 CCNC(C)CC CBR00870 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.1 CCSC(=N)NN R163066 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.1 CCSC(=O)CC CDS001498 [0,1,0,0,0,0|1,0,1]=3 49 B6R0.1 CC[C@@H](N)CC#N CDS005516 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.1 CC[C@H](N)COC PH019017 [0,1,0,0,0,0|3,0,0]=4 51 B6R0.1 CNC(C)CCO CBR02003 [0,1,0,0,0,0|2,0,0]=3 52 B6R0.1 COCC(O)CCl S615455 [0,1,0,0,0,0|3,0,0]=4 53 B6R0.1 COCC(O)CN CDS009718 [0,1,0,0,0,0|3,0,0]=4 54 B6R0.1 C[C@@H](CO)CCN CDS000036 [0,1,0,0,0,0|2,0,0]=3 55 B6R0.1 N/C(=N\O)/CCO CBR01465 [0,1,0,0,0,0|3,0,0]=4 56 B6R0.4 C=C(Br)CCCO T297658 [0,1,0,0,0,0|1,0,2]=4 57 B6R0.4 C=CCCC(C)C R289442 [0,1,0,0,0,0|2,0,1]=4 58 B6R0.4 C=CCNC(C)C CBR02371 [0,1,0,0,0,0|2,0,1]=4 59 B6R0.4 CC(=O)NCCCl CDS001220 [0,1,0,0,0,0|2,0,1]=4 60 B6R0.4 CC(=O)OCCS S363049 [0,1,0,0,0,0|0,2,1]=4 61 B6R0.4 CC(C)OCCN CDS000373 [0,1,0,0,0,0|1,1,0]=3 62 B6R0.4 CCCC=C(C)C S419117 [0,1,0,0,0,0|2,0,1]=4 63 B6R0.4 CCCCC(=N)N PH017352 [0,1,0,0,0,0|2,0,1]=4 64 B6R0.4 CCCCC(=S)N PH000512 [0,1,0,0,0,0|1,1,1]=4 65 B6R0.4 CCCSC(=O)C CDS000298 [0,1,0,0,0,0|1,0,1]=3 66 B6R0.4 CCCSC(C)C S570702 [0,1,0,0,0,0|1,0,0]=2 67 B6R0.4 CCNCC(=O)N S877379 [0,1,0,0,0,0|1,0,2]=4 68 B6R0.4 CCNCC(=O)N S986194 [0,1,0,0,0,0|1,0,2]=4 69 B6R0.4 CCSCC(=O)C S614262 [0,1,0,0,0,0|0,0,2]=3 70 B6R0.4 CNCCC(=O)O CDS013939 [0,1,0,0,0,0|2,0,1]=4 71 B6R0.4 CSCCC(C)C S351520 [0,1,0,0,0,0|3,0,0]=4 72 B6R0.4 O=C(O)CCCS CDS004545 [0,1,0,0,0,0|2,0,1]=4 73 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [0,1,0,0,0,0|3,0,0]=4 74 B6R0.6 C=C=CCCCO CVT00100 [0,1,0,0,0,0|1,0,2]=4 75 B6R0.6 C=CCSCCC S357391 [0,1,0,0,0,0|1,0,1]=3 76 B6R0.6 CCCCCSC S357952 [0,1,0,0,0,0|1,1,0]=3 77 B6R0.6 CCCCNC=O S550981 [0,1,0,0,0,0|1,0,2]=4 78 B6R0.6 CCCCSC#N S449814 [0,1,0,0,0,0|2,0,1]=4 79 B6R0.6 CCCNCCC R580155 [0,1,0,0,0,0|2,0,0]=3 80 B6R0.6 CCCOCC#N PH011429 [0,1,0,0,0,0|1,1,1]=4 81 B6R0.6 CCCSCCO S408859 [0,1,0,0,0,0|0,0,0]=1 82 B6R0.6 CCOCC[Hg]Cl S564443 [0,1,0,0,0,0|1,1,0]=3 83 B6R0.6 CCSCCCO PH017932 [0,1,0,0,0,0|0,0,0]=1 84 B6R0.6 CCS[PbH2]SCC S550000 [0,1,0,0,0,0|2,0,0]=3 85 B6R0.6 COCCCC=O CDS022820 [0,1,0,0,0,0|1,0,2]=4 86 B6R0.6 COCCN=C=O CBR02010 [0,1,0,0,0,0|2,0,1]=4 87 B6R0.6 COCCNC=O PH007296 [0,1,0,0,0,0|2,0,1]=4 88 B6R0.6 FCCCCCBr CBR02103 [0,1,0,0,0,0|2,0,0]=3 89 B6R0.6 NCCOCCN CDS000024 [0,1,0,0,0,0|1,1,0]=3 90 B6R0.6 NCCSCCO S449539 [0,1,0,0,0,0|0,0,0]=1 91 B6R0.6 [C-]#[N+]CCCOC PH015420 [0,1,0,0,0,0|2,0,1]=4 92 B6R1.1 C1COCCN1 S503576 [0,0,0,1,0,0|1,0,0]=2 93 B6R1.1 C1COCCN1 S579327 [0,0,0,1,0,0|1,0,0]=2 94 B6R1.1 C1COCCN1 S683396 [0,0,0,1,0,0|1,0,0]=2 95 B6R1.2 CC1CCNC1 CDS003772 [0,0,0,1,0,0|2,0,0]=3 96 B6R1.2 CC1NCCS1 CDS001533 [0,0,0,1,0,0|1,0,0]=2 97 B6R1.2 CC1SCCS1 CDS001515 [0,0,0,1,0,0|0,1,0]=2 98 B6R1.2 C[C@@H]1CCNC1 CDS006861 [0,0,0,1,0,0|2,0,0]=3 99 B6R1.2 C[C@H]1CCNC1 CDS009158 [0,0,0,1,0,0|2,0,0]=3 100 B6R1.2 Cl[Sb]1SCCS1 S741698 [0,0,0,1,0,0|2,1,0]=4 101 B6R1.2 O=C1NCCS1 CDS011623 [0,0,0,1,0,0|2,0,1]=4 102 B6R1.2 OC1CCCO1 CDS007077 [0,0,0,1,0,0|2,0,0]=3 103 B6R1.2 OC1CNOC1 CBR01544 [0,0,0,1,0,0|1,1,0]=3 104 B6R1.2 O[C@H]1CCNC1 CDS003495 [0,0,0,1,0,0|1,0,0]=2 105 B6R1.2 P1(=O)OCCO1 S428957 [0,0,0,1,0,0|2,1,0]=4 106 B6R1.3 CNCC1CC1 CBR00064 [0,0,0,1,0,0|3,0,0]=4 107 B6R1.3 NCCC1CC1 CDS004252 [0,0,0,1,0,0|2,0,0]=3 108 B6R1.4 CC1CCC1=O CDS021461 [0,0,0,1,0,0|1,0,2]=4 109 B6R1.6 BrCC1COC1 CDS024465 [0,0,0,1,0,0|3,0,0]=4 110 B6R1.6 ICC1COC1 CDS024395 [0,0,0,1,0,0|3,0,0]=4 111 B6R1.6 N#CC1CCC1 CDS014291 [0,0,0,1,0,0|2,0,1]=4 112 B6R1.6 NCC1CCC1 CDS009558 [0,0,0,1,0,0|2,0,0]=3 113 B6R1.8 CC1OC1CO PH008155 [0,0,0,1,0,0|0,1,0]=2 114 B6R1.8 CCC1CC1N CDS012189 [0,0,0,1,0,0|2,0,0]=3 115 B3R0.1 CCCC S124796 [2,0,0,0,0,0|0,0,0]=2 116 B3R0.1 CCNC CDS013740 [2,0,0,0,0,0|1,0,0]=3 117 B3R0.1 CC[Hg]Cl S659541 [2,0,0,0,0,0|2,0,0]=4 118 B3R0.1 NCCN S573019 [2,0,0,0,0,0|2,0,0]=4 119 B3R0.1 [O-]CC[O-] R647071 [2,0,0,0,0,0|0,1,1]=4 120 B5R0.1 C(=O)CC(C)O CDS019977 [1,1,0,0,0,0|0,0,2]=4 121 B5R0.1 C=C(C)CSC S866024 [1,1,0,0,0,0|1,0,1]=4 122 B5R0.1 CC(=O)CCN OTV000740 [1,1,0,0,0,0|1,0,1]=4 123 B5R0.1 CC(Br)CC#N CDS003547 [1,1,0,0,0,0|1,0,1]=4 124 B5R0.1 CC(C)C=NO S388378 [1,1,0,0,0,0|1,0,1]=4 125 B5R0.1 CC(C)CCCl S564524 [1,1,0,0,0,0|1,0,0]=3 126 B5R0.1 CC(O)CNN CBR01627 [1,1,0,0,0,0|2,0,0]=4 127 B5R0.1 CN(C)CCBr PH011840 [1,1,0,0,0,0|2,0,0]=4 128 B5R0.1 CN(C)CCO S573124 [1,1,0,0,0,0|1,0,0]=3 129 B5R0.1 CNCC(C)C CDS000422 [1,1,0,0,0,0|2,0,0]=4 130 B5R0.1 COC[C@@H](C)N CDS023796 [1,1,0,0,0,0|1,1,0]=4 131 B5R0.1 COC[C@H](C)N CDS001149 [1,1,0,0,0,0|1,1,0]=4 132 B5R0.1 CSCC(=N)N OTV000870 [1,1,0,0,0,0|1,0,1]=4 133 B5R0.1 N=C(N)CCO PH014361 [1,1,0,0,0,0|1,0,1]=4 134 B5R0.3 C(=O)C(S)CO S612626 [1,1,0,0,0,0|1,0,1]=4 135 B5R0.3 CC(CN)CO CDS010871 [1,1,0,0,0,0|1,0,0]=3 136 B5R0.3 CCC(=O)CO R277614 [1,1,0,0,0,0|0,0,1]=3 137 B5R0.3 CCC(C)NN PH019109 [1,1,0,0,0,0|2,0,0]=4 138 B5R0.3 CCC(N)CC TMT00064 [1,1,0,0,0,0|1,0,0]=3 139 B5R0.3 CCC(O)CBr PH018186 [1,1,0,0,0,0|1,0,0]=3 140 B5R0.3 CCC(O)CN CDS000624 [1,1,0,0,0,0|1,0,0]=3 141 B5R0.3 CCN(O)CC S623067 [1,1,0,0,0,0|1,0,0]=3 142 B5R0.3 CC[Tl](Br)CC S837075 [1,1,0,0,0,0|1,0,0]=3 143 B5R0.3 CC[Tl](I)CC S837083 [1,1,0,0,0,0|1,0,0]=3 144 B5R0.3 NC(CBr)CBr R150371 [1,1,0,0,0,0|2,0,0]=4 145 B5R0.3 NCC(Br)CBr R151203 [1,1,0,0,0,0|2,0,0]=4 146 B5R0.3 NCC(CN)N S741841 [1,1,0,0,0,0|2,0,0]=4 147 B5R0.3 OC(CF)CBr CDS019708 [1,1,0,0,0,0|2,0,0]=4 148 B7R0.2 C=C(CO)CC(C)C T296279 [0,2,0,0,0,0|1,0,1]=4 149 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [0,2,0,0,0,0|1,0,0]=3 150 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,2,0,0,0,0|1,0,1]=4 151 B7R0.2 CCC(O)CC(C)C S447455 [0,2,0,0,0,0|2,0,0]=4 152 B7R0.2 CCC(O)CC(C)O PH001987 [0,2,0,0,0,0|1,0,0]=3 153 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,2,0,0,0,0|1,0,1]=4 154 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,2,0,0,0,0|1,0,0]=3 155 B7R0.3 C=C(CC)CCCC CDS000215 [0,2,0,0,0,0|2,0,0]=4 156 B7R0.3 C=CC(O)C/C=C\C T241768 [0,2,0,0,0,0|1,0,1]=4 157 B7R0.3 C=CCCC(O)CC PH011335 [0,2,0,0,0,0|2,0,0]=4 158 B7R0.3 C=CCSC(C)CC S366307 [0,2,0,0,0,0|1,0,1]=4 159 B7R0.3 CC(CN)OCCO PH007420 [0,2,0,0,0,0|0,1,0]=3 160 B7R0.3 CCCCC(N)CC CDS021471 [0,2,0,0,0,0|2,0,0]=4 161 B7R0.3 CCCN[C@@H](C)CO PH014617 [0,2,0,0,0,0|1,0,0]=3 162 B7R0.3 CCCN[C@H](C)CO PH014618 [0,2,0,0,0,0|1,0,0]=3 163 B7R0.3 CCCSC(C)CC S570672 [0,2,0,0,0,0|1,0,0]=3 164 B7R0.3 CCOCC(=O)OC EME00071 [0,2,0,0,0,0|0,1,1]=4 165 B7R0.3 CCOCC(O)CCl S379220 [0,2,0,0,0,0|0,1,0]=3 166 B7R0.3 CCSCC(O)CO R161446 [0,2,0,0,0,0|0,0,0]=2 167 B7R0.3 CCSCC(O)CO S327050 [0,2,0,0,0,0|0,0,0]=2 168 B7R0.3 CCSCS(=O)CC S697834 [0,2,0,0,0,0|1,0,0]=3 169 B7R0.3 CNC(=O)OCCO S392650 [0,2,0,0,0,0|0,1,1]=4 170 B7R0.3 NCC(Cl)CCCCl PH010492 [0,2,0,0,0,0|2,0,0]=4 171 B7R0.5 C=C(CCC)C(C)C R289221 [0,2,0,0,0,0|2,0,0]=4 172 B7R0.5 CC(=O)C(Cl)CCO S561894 [0,2,0,0,0,0|1,0,1]=4 173 B7R0.5 CC(=O)N(C)CCO CBR01454 [0,2,0,0,0,0|1,0,1]=4 174 B7R0.5 CC(C)C(N)CCO BBO000682 [0,2,0,0,0,0|1,0,0]=3 175 B7R0.5 CC(CCO)N(C)C CBR00155 [0,2,0,0,0,0|2,0,0]=4 176 B7R0.5 CCCC(C)C(C)O S433373 [0,2,0,0,0,0|1,0,0]=3 177 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,2,0,0,0,0|0,1,1]=4 178 B7R0.5 CCSC(C)C(=O)O CBR01403 [0,2,0,0,0,0|0,0,1]=3 179 B7R0.7 C=CCC(O)CCC S350389 [0,2,0,0,0,0|2,0,0]=4 180 B7R0.7 CCCC(C)CC#N PH002982 [0,2,0,0,0,0|2,0,0]=4 181 B7R0.7 CCCC(Cl)CCC S563323 [0,2,0,0,0,0|2,0,0]=4 182 B7R0.7 CCCC(S)CCO CDS001520 [0,2,0,0,0,0|1,0,0]=3 183 B7R0.7 CCCS(=O)CCC S440973 [0,2,0,0,0,0|1,0,1]=4 184 B7R0.7 CCOC(=O)CCI T255378 [0,2,0,0,0,0|1,1,0]=4 185 B7R0.7 CCOC(C)CCO S322008 [0,2,0,0,0,0|0,1,0]=3 186 B7R0.7 CCOC(C)CNC CBR01487 [0,2,0,0,0,0|1,1,0]=4 187 B7R0.7 CCSC(=O)SCC S189634 [0,2,0,0,0,0|1,0,1]=4 188 B7R0.10 CCC(=O)C(O)CC CDS000463 [0,2,0,0,0,0|2,0,0]=4 189 B7R0.10 CCN(C)C(C)CO CBR01495 [0,2,0,0,0,0|1,0,0]=3 190 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [0,2,0,0,0,0|2,0,0]=4 191 B7R0.11 CCCC(C)(C)CC R289418 [0,2,0,0,0,0|2,0,0]=4 192 B7R0.11 CCCC(C)(O)CC S426865 [0,2,0,0,0,0|2,0,0]=4 193 B7R0.11 CCC[N+](C)(C)CC S765708 [0,2,0,0,0,0|2,0,0]=4 194 B7R0.11 CCS(=O)(=O)CCCl CDS011744 [0,2,0,0,0,0|1,0,1]=4 195 B7R0.11 CCS(=O)(=O)CCN CBR00923 [0,2,0,0,0,0|1,0,1]=4 196 B7R0.11 CCS(=O)(=O)CCO PH010969 [0,2,0,0,0,0|0,0,1]=3 197 B7R0.11 CNCC(C)(C)CO CBR00150 [0,2,0,0,0,0|2,0,0]=4 198 B7R0.12 CCN[C@H](CC)CO PH018891 [0,2,0,0,0,0|1,0,0]=3 199 B7R0.12 CCOC(CC)CN CBR01063 [0,2,0,0,0,0|1,1,0]=4 200 B7R0.12 NCCN(CC)CC S727369 [0,2,0,0,0,0|2,0,0]=4 201 B7R0.4 CC(=O)NCCCO OTV000276 [0,2,0,0,0,0|1,0,1]=4 202 B7R0.4 CC(C)CNCCO CBR01428 [0,2,0,0,0,0|1,0,0]=3 203 B7R0.4 CC(C)CSCCO PH017930 [0,2,0,0,0,0|0,0,0]=2 204 B7R0.4 CC(C)OCCC#N S563188 [0,2,0,0,0,0|1,1,0]=4 205 B7R0.4 CC(C)OCCCO CBR02059 [0,2,0,0,0,0|0,1,0]=3 206 B7R0.4 CC(C)OCCNN PH019433 [0,2,0,0,0,0|1,1,0]=4 207 B7R0.4 CC(O)CNCCN S438324 [0,2,0,0,0,0|1,0,0]=3 208 B7R0.4 CC(O)CNCCO S361372 [0,2,0,0,0,0|1,0,0]=3 209 B7R0.4 CC/C=C/CC(C)C R289604 [0,2,0,0,0,0|2,0,0]=4 210 B7R0.4 CCC/C=C/C(C)C R289590 [0,2,0,0,0,0|2,0,0]=4 211 B7R0.4 CCC/C=C/C(C)C S369713 [0,2,0,0,0,0|2,0,0]=4 212 B7R0.4 CCCCCC(=N)N CBR01197 [0,2,0,0,0,0|2,0,0]=4 213 B7R0.4 CCCCCC(C)Cl CDS000285 [0,2,0,0,0,0|2,0,0]=4 214 B7R0.4 CCCCSC(C)C S570605 [0,2,0,0,0,0|1,0,0]=3 215 B7R0.4 CCCNC[C@@H](C)O PH016360 [0,2,0,0,0,0|1,0,0]=3 216 B7R0.4 CCCSCC(C)C S547131 [0,2,0,0,0,0|1,0,0]=3 217 B7R0.4 CCOCCC(=N)N PH016244 [0,2,0,0,0,0|1,1,0]=4 218 B7R0.4 CCOCCC(=O)O S448745 [0,2,0,0,0,0|0,1,0]=3 219 B7R0.4 CN(C)CCCCN CDS013751 [0,2,0,0,0,0|2,0,0]=4 220 B7R0.4 CNCCCC(=O)O PH006886 [0,2,0,0,0,0|1,0,1]=4 221 B7R0.4 COCCCC(=O)O CDS021485 [0,2,0,0,0,0|1,0,1]=4 222 B7R0.4 COCCCC(C)O S671169 [0,2,0,0,0,0|1,0,0]=3 223 B7R0.4 COCCNC(C)C CDS000174 [0,2,0,0,0,0|1,0,0]=3 224 B7R0.4 CSCCCC(=O)O OTV000795 [0,2,0,0,0,0|1,0,1]=4 225 B7R0.4 N#CCSCC(=O)O EME00129 [0,2,0,0,0,0|0,0,2]=4 226 B7R0.4 NC(=O)CCCCO S441481 [0,2,0,0,0,0|1,0,1]=4 227 B7R0.4 NC(=O)COCCO S449792 [0,2,0,0,0,0|0,1,1]=4 228 B7R0.4 NCCNCC(=O)O CDS000144 [0,2,0,0,0,0|1,0,1]=4 229 B7R0.4 NCCOCC(=O)O T160229 [0,2,0,0,0,0|0,1,1]=4 230 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,2,0,0,0,0|1,0,1]=4 231 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [0,2,0,0,0,0|2,0,0]=4 232 B7R0.6 CC(C)CC[C@@H](C)N S408158 [0,2,0,0,0,0|2,0,0]=4 233 B7R0.6 CC(C)CNC(C)C CBR01340 [0,2,0,0,0,0|2,0,0]=4 234 B7R0.6 CC(C)CSC(C)C S547204 [0,2,0,0,0,0|1,0,0]=3 235 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,2,0,0,0,0|0,0,1]=3 236 B7R0.6 CC(O)/C=C/C(C)O S450693 [0,2,0,0,0,0|1,0,1]=4 237 B7R0.8 CC(C)(C)SCCO R395358 [0,2,0,0,0,0|0,0,0]=2 238 B7R0.8 CCNCC(C)(C)O S373400 [0,2,0,0,0,0|1,0,0]=3 239 B7R0.8 CNCCC(C)(C)O CBR00149 [0,2,0,0,0,0|2,0,0]=4 240 B7R0.8 C[N+](C)(C)CCCO S937398 [0,2,0,0,0,0|2,0,0]=4 241 B7R0.1 C/C=C\CCCCO S310700 [0,2,0,0,0,0|1,0,0]=3 242 B7R0.1 C=CCCCCCO S303445 [0,2,0,0,0,0|1,0,0]=3 243 B7R0.1 CCCCCC[Hg]Cl S572519 [0,2,0,0,0,0|2,0,0]=4 244 B7R0.1 CCCCCON=O CDS000385 [0,2,0,0,0,0|1,0,0]=3 245 B7R0.1 CCCCSCCC S367192 [0,2,0,0,0,0|1,0,0]=3 246 B7R0.1 CCCCSCCO S527408 [0,2,0,0,0,0|0,0,0]=2 247 B7R0.1 CCCNCCC#N PH017151 [0,2,0,0,0,0|2,0,0]=4 248 B7R0.1 CCCOCCCN CDS000217 [0,2,0,0,0,0|1,1,0]=4 249 B7R0.1 CCOCCCNN PH019429 [0,2,0,0,0,0|1,1,0]=4 250 B7R0.1 CCSC#CSCC S799939 [0,2,0,0,0,0|1,0,1]=4 251 B7R0.1 CCSCCSCC S347876 [0,2,0,0,0,0|0,1,0]=3 252 B7R0.1 CNCCCCCO PH007838 [0,2,0,0,0,0|1,0,0]=3 253 B7R0.1 CNCCNCCO S522449 [0,2,0,0,0,0|1,0,0]=3 254 B7R0.1 COCC/C=C/CCl S359556 [0,2,0,0,0,0|1,0,1]=4 255 B7R0.1 COCCCCCO PH003271 [0,2,0,0,0,0|1,0,0]=3 256 B7R0.1 COCCOCCN CDS022898 [0,2,0,0,0,0|0,1,0]=3 257 B7R0.1 COCCSCCO PH010752 [0,2,0,0,0,0|0,0,0]=2 258 B7R0.1 N#CCCCCCN PH014777 [0,2,0,0,0,0|2,0,0]=4 259 B7R0.1 N#CCCSCCO S578185 [0,2,0,0,0,0|0,0,0]=2 260 B7R0.1 NCCCNCCO S446831 [0,2,0,0,0,0|1,0,0]=3 261 B7R0.1 NCCNCCCO CDS000635 [0,2,0,0,0,0|1,0,0]=3 262 B7R0.1 OCC#CCCCO T185647 [0,2,0,0,0,0|1,0,1]=4 263 B7R0.1 OCCCNCCO S408409 [0,2,0,0,0,0|1,0,0]=3 264 B5R1.2 O=C1CSC1 SYX00053 [1,0,0,1,0,0|0,0,2]=4 265 B5R1.3 CNC1CC1 CDS021441 [1,0,0,1,0,0|2,0,0]=4 266 B5R1.4 CC1CC1N CDS012259 [1,0,0,1,0,0|1,0,0]=3 267 B7R1.1 BrCC1CCCC1 CDS005521 [0,1,0,1,0,0|2,0,0]=4 268 B7R1.1 BrCC1CCCO1 CDS001200 [0,1,0,1,0,0|1,0,0]=3 269 B7R1.1 CCC1C=CCC1 S416223 [0,1,0,1,0,0|2,0,0]=4 270 B7R1.1 CNC1CCCC1 CDS004583 [0,1,0,1,0,0|2,0,0]=4 271 B7R1.1 CN[C@@H]1CCNC1 CDS000051 [0,1,0,1,0,0|2,0,0]=4 272 B7R1.1 CN[C@H]1CCNC1 CDS000053 [0,1,0,1,0,0|2,0,0]=4 273 B7R1.1 COC1C=CCC1 S702501 [0,1,0,1,0,0|1,0,1]=4 274 B7R1.1 COC1CCNC1 CDS009205 [0,1,0,1,0,0|1,0,0]=3 275 B7R1.1 COP1OCCO1 PH002032 [0,1,0,1,0,0|1,1,0]=4 276 B7R1.1 ClCC1CCOC1 CDS022549 [0,1,0,1,0,0|1,1,0]=4 277 B7R1.1 NCC1CCCC1 SYX00193 [0,1,0,1,0,0|2,0,0]=4 278 B7R1.1 NCC1CCNC1 CDS009628 [0,1,0,1,0,0|2,0,0]=4 279 B7R1.1 O=CC1CCCO1 CDS005466 [0,1,0,1,0,0|1,0,1]=4 280 B7R1.1 OCC1CCCN1 CDS000339 [0,1,0,1,0,0|1,0,0]=3 281 B7R1.2 CC1CCC(N1)C S652032 [0,1,0,1,0,0|2,0,0]=4 282 B7R1.2 CC1OC(=O)CS1 PH007278 [0,1,0,1,0,0|0,0,1]=3 283 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [0,1,0,1,0,0|2,0,0]=4 284 B7R1.2 O=C1CC(CO1)O S672874 [0,1,0,1,0,0|0,1,1]=4 285 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,1,0,1,0,0|0,1,1]=4 286 B7R1.2 OC1C=CC(C1)O S779164 [0,1,0,1,0,0|1,0,1]=4 287 B7R1.2 OC1CCC(O1)O S806188 [0,1,0,1,0,0|2,0,0]=4 288 B7R1.3 BrC1CCSCC1 CBR02203 [0,1,0,1,0,0|1,0,0]=3 289 B7R1.3 CC1=CCCNC1 PHB00292 [0,1,0,1,0,0|2,0,0]=4 290 B7R1.3 CC1=NCCCS1 PH000571 [0,1,0,1,0,0|1,0,1]=4 291 B7R1.3 CC1CNCCO1 CDS022716 [0,1,0,1,0,0|1,0,0]=3 292 B7R1.3 CC1NCCCS1 T149675 [0,1,0,1,0,0|1,0,0]=3 293 B7R1.3 NC1CCCCC1 S512877 [0,1,0,1,0,0|2,0,0]=4 294 B7R1.3 NC1CCCCC1 S669822 [0,1,0,1,0,0|2,0,0]=4 295 B7R1.3 NC1CCCCC1 S926507 [0,1,0,1,0,0|2,0,0]=4 296 B7R1.3 NC1CCCOC1 CDS009128 [0,1,0,1,0,0|1,0,0]=3 297 B7R1.3 NC1CCOCC1 CDS006264 [0,1,0,1,0,0|1,0,0]=3 298 B7R1.3 O=C1COCCN1 T160245 [0,1,0,1,0,0|1,0,1]=4 299 B7R1.3 O=C1COCCO1 PH009771 [0,1,0,1,0,0|0,1,1]=4 300 B7R1.3 O=C1CSCCN1 PH010392 [0,1,0,1,0,0|0,0,2]=4 301 B7R1.3 O=S1CCCSC1 S885002 [0,1,0,1,0,0|1,0,1]=4 302 B7R1.3 O=S1CCNCC1 CDS019871 [0,1,0,1,0,0|1,0,1]=4 303 B7R1.3 OC1CCCSC1 S461172 [0,1,0,1,0,0|0,0,0]=2 304 B7R1.3 SC1CCNCC1 PHB00269 [0,1,0,1,0,0|1,1,0]=4 305 B7R1.3 SC1CCOCC1 CDS023754 [0,1,0,1,0,0|1,0,0]=3 306 B7R1.4 CC1=CCCC1O T295310 [0,1,0,1,0,0|1,0,1]=4 307 B7R1.4 CC1CCCC1C R289701 [0,1,0,1,0,0|2,0,0]=4 308 B7R1.4 CC1CCCC1O CDS001174 [0,1,0,1,0,0|1,0,0]=3 309 B7R1.4 CC1OCOC1C T332674 [0,1,0,1,0,0|1,1,0]=4 310 B7R1.4 NC1CCSC1=O S784036 [0,1,0,1,0,0|1,0,1]=4 311 B7R1.4 N[C@H]1COC[C@@H]1O CDS019175 [0,1,0,1,0,0|0,1,0]=3 312 B7R1.4 N[C@H]1COC[C@H]1O CBR01676 [0,1,0,1,0,0|0,1,0]=3 313 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [0,1,0,1,0,0|1,0,1]=4 314 B7R1.4 OC1C=CCC1O PH007055 [0,1,0,1,0,0|1,0,1]=4 315 B7R1.4 O[C@@H]1CCC=C1Br T262943 [0,1,0,1,0,0|1,0,1]=4 316 B7R1.4 O[C@H]1CNC[C@@H]1O CDS018735 [0,1,0,1,0,0|1,0,0]=3 317 B7R1.5 CC1CC1CNN PH019040 [0,1,0,1,0,0|2,0,0]=4 318 B7R1.6 NCCC1CCC1 CBR02277 [0,1,0,1,0,0|2,0,0]=4 319 B7R1.6 NNCC1CCC1 PH019044 [0,1,0,1,0,0|2,0,0]=4 320 B7R1.21 CCCC1(CC1)N CBR00865 [0,1,0,1,0,0|2,0,0]=4 321 B7R1.22 BrCC(Br)C1CO1 PH008007 [0,1,0,1,0,0|2,0,0]=4 322 B7R1.22 CCC(=O)C1CC1 CDS023679 [0,1,0,1,0,0|2,0,0]=4 323 B7R1.22 CCC(N)C1CC1 CBR01739 [0,1,0,1,0,0|2,0,0]=4 324 B7R1.22 ClCC(Cl)C1CO1 PH008008 [0,1,0,1,0,0|2,0,0]=4 325 B7R1.25 CC1(CSC1)CO SYX00240 [0,1,0,1,0,0|2,0,0]=4 326 B7R1.7 CCCNC1CC1 CBR00141 [0,1,0,1,0,0|2,0,0]=4 327 B7R1.7 CCNCC1CC1 CBR01783 [0,1,0,1,0,0|2,0,0]=4 328 B7R1.7 NNCCC1CC1 PH019451 [0,1,0,1,0,0|2,0,0]=4 329 B7R1.14 CC1(CCCN1)C CDS009329 [0,1,0,1,0,0|2,0,0]=4 330 B7R1.14 CC1(NCCS1)C CDS000182 [0,1,0,1,0,0|1,0,0]=3 331 B7R1.14 FC1(CCNC1)F CDS016868 [0,1,0,1,0,0|2,0,0]=4 332 B7R1.18 CC(O)C1CCC1 CDS021460 [0,1,0,1,0,0|1,0,0]=3 333 B7R1.18 O=C(O)C1CCN1 CDS008419 [0,1,0,1,0,0|1,0,1]=4 334 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,1,0,1,0,0|1,0,1]=4 335 B7R1.23 CCC1CC1(Br)Br R156574 [0,1,0,1,0,0|2,0,0]=4 336 B7R1.24 C1CNCCOC1 CDS001609 [0,1,0,1,0,0|1,0,0]=3 337 B7R1.24 C1CNCCSC1 SYX00228 [0,1,0,1,0,0|1,0,0]=3 338 B7R2.13 C1OCC2C1O2 PHB00276 [0,0,0,2,0,0|0,1,0]=3