0 B7R0.1 C/C=C\CCCCO S310700 [0,0,0,0,0,0|1,0,2]=3 1 B7R0.1 C=CCCCCCO S303445 [0,0,0,0,0,0|1,0,2]=3 2 B7R0.1 CCCCCC[Hg]Cl S572519 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.1 CCCCCON=O CDS000385 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.1 CCCCSCCC S367192 [0,0,0,0,0,0|1,1,0]=2 5 B7R0.1 CCCCSCCO S527408 [0,0,0,0,0,0|0,1,0]=1 6 B7R0.1 CCCNCCC#N PH017151 [0,0,0,0,0,0|3,0,1]=4 7 B7R0.1 CCCOCCCN CDS000217 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.1 CCOCCCNN PH019429 [0,0,0,0,0,0|4,0,0]=4 9 B7R0.1 CCSCCSCC S347876 [0,0,0,0,0,0|4,0,0]=4 10 B7R0.1 CNCCCCCO PH007838 [0,0,0,0,0,0|2,0,0]=2 11 B7R0.1 CNCCNCCO S522449 [0,0,0,0,0,0|2,0,0]=2 12 B7R0.1 COCC/C=C/CCl S359556 [0,0,0,0,0,0|3,0,1]=4 13 B7R0.1 COCCCCCO PH003271 [0,0,0,0,0,0|2,0,0]=2 14 B7R0.1 COCCOCCN CDS022898 [0,0,0,0,0,0|2,0,0]=2 15 B7R0.1 COCCSCCO PH010752 [0,0,0,0,0,0|1,1,0]=2 16 B7R0.1 N#CCCCCCN PH014777 [0,0,0,0,0,0|3,0,1]=4 17 B7R0.1 N#CCCSCCO S578185 [0,0,0,0,0,0|1,1,1]=3 18 B7R0.1 NCCCNCCO S446831 [0,0,0,0,0,0|2,0,0]=2 19 B7R0.1 NCCNCCCO CDS000635 [0,0,0,0,0,0|3,0,0]=3 20 B7R0.1 OCC#CCCCO T185647 [0,0,0,0,0,0|2,0,1]=3 21 B7R0.1 OCCCNCCO S408409 [0,0,0,0,0,0|2,0,0]=2 22 B6R0.6 C=C=CCCCO CVT00100 [1,0,0,0,0,0|0,0,3]=4 23 B6R0.6 C=CCSCCC S357391 [1,0,0,0,0,0|1,1,1]=4 24 B6R0.6 CCCCCSC S357952 [1,0,0,0,0,0|2,0,0]=3 25 B6R0.6 CCCCNC=O S550981 [1,0,0,0,0,0|1,0,2]=4 26 B6R0.6 CCCCSC#N S449814 [1,0,0,0,0,0|1,1,1]=4 27 B6R0.6 CCCNCCC R580155 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.6 CCCOCC#N PH011429 [1,0,0,0,0,0|1,0,1]=3 29 B6R0.6 CCCSCCO S408859 [1,0,0,0,0,0|0,1,0]=2 30 B6R0.6 CCOCC[Hg]Cl S564443 [1,0,0,0,0,0|2,0,0]=3 31 B6R0.6 CCSCCCO PH017932 [1,0,0,0,0,0|1,0,0]=2 32 B6R0.6 CCS[PbH2]SCC S550000 [1,0,0,0,0,0|2,1,0]=4 33 B6R0.6 COCCCC=O CDS022820 [1,0,0,0,0,0|1,0,2]=4 34 B6R0.6 FCCCCCBr CBR02103 [1,0,0,0,0,0|2,0,0]=3 35 B6R0.6 NCCOCCN CDS000024 [1,0,0,0,0,0|2,0,0]=3 36 B6R0.6 NCCSCCO S449539 [1,0,0,0,0,0|1,1,0]=3 37 B6R0.6 [C-]#[N+]CCCOC PH015420 [1,0,0,0,0,0|3,0,0]=4 38 B8R0.1 CCCC(O)CCCO S838322 [0,1,0,0,0,0|1,0,0]=2 39 B8R0.1 CCCCC(=O)CCC S456489 [0,1,0,0,0,0|2,0,0]=3 40 B8R0.1 CCCCN(C)CCN PH014575 [0,1,0,0,0,0|2,0,0]=3 41 B8R0.1 CCCCN(C)CCO PH017931 [0,1,0,0,0,0|1,0,0]=2 42 B8R0.1 CCOC(=O)NCCO S391980 [0,1,0,0,0,0|2,0,1]=4 43 B8R0.4 C#CCCCCCCO SYX00205 [0,1,0,0,0,0|1,0,1]=3 44 B8R0.4 C(=C/CCCCCO)\C T264652 [0,1,0,0,0,0|1,0,1]=3 45 B8R0.4 C(=C/CCCO)\CCI T166286 [0,1,0,0,0,0|1,0,2]=4 46 B8R0.4 C(=C\CCCO)\CCI T166227 [0,1,0,0,0,0|1,0,2]=4 47 B8R0.4 C(=O)NCCOCCO S405213 [0,1,0,0,0,0|1,0,1]=3 48 B8R0.4 CC#CCCC#CCO T248525 [0,1,0,0,0,0|1,0,2]=4 49 B8R0.4 CC#CCCCCCO T264709 [0,1,0,0,0,0|1,0,1]=3 50 B8R0.4 CCCCCCCSC S570729 [0,1,0,0,0,0|1,1,0]=3 51 B8R0.4 CCCCCCC[Hg]Cl S572500 [0,1,0,0,0,0|2,0,0]=3 52 B8R0.4 CCCCCSCCO S357928 [0,1,0,0,0,0|0,1,0]=2 53 B8R0.4 CCCCNCCC#N S399493 [0,1,0,0,0,0|2,0,0]=3 54 B8R0.4 CCCCNCCCC S367869 [0,1,0,0,0,0|2,0,0]=3 55 B8R0.4 CCCCNCCCC S503894 [0,1,0,0,0,0|2,0,0]=3 56 B8R0.4 CCCCNCCCC S566152 [0,1,0,0,0,0|2,0,0]=3 57 B8R0.4 CCCSSSCCC CDS017270 [0,1,0,0,0,0|2,1,0]=4 58 B8R0.4 CCNCCCCCO PH007898 [0,1,0,0,0,0|1,0,0]=2 59 B8R0.4 COCCCNCCO OTV000453 [0,1,0,0,0,0|1,0,0]=2 60 B8R0.4 CSCCCCCCO S931667 [0,1,0,0,0,0|1,0,0]=2 61 B8R0.4 CSCCCCCSC S375896 [0,1,0,0,0,0|2,1,0]=4 62 B8R0.4 NCCCOCCCN PH000107 [0,1,0,0,0,0|2,0,0]=3 63 B8R0.4 OCCCNCCCO PH010217 [0,1,0,0,0,0|2,0,0]=3 64 B8R0.4 [NH2+](CCCC)CCCC S348880 [0,1,0,0,0,0|2,0,0]=3 65 B8R0.6 C=CC(=O)OCCCC S444715 [0,1,0,0,0,0|1,0,2]=4 66 B8R0.6 C=CCOCC(O)CCl S553174 [0,1,0,0,0,0|2,0,1]=4 67 B8R0.6 CCC(C)CNCCO S393967 [0,1,0,0,0,0|1,0,0]=2 68 B8R0.6 CCCCNC(=O)CCl TMT00394 [0,1,0,0,0,0|2,0,1]=4 69 B8R0.6 CCCCOC(=O)CCl S431451 [0,1,0,0,0,0|1,0,1]=3 70 B8R0.6 CCCCOC(=O)CS S436992 [0,1,0,0,0,0|0,1,1]=3 71 B8R0.6 CCCCSC(C)CC S570613 [0,1,0,0,0,0|1,1,0]=3 72 B8R0.6 CCOCCC(O)CC S347981 [0,1,0,0,0,0|3,0,0]=4 73 B8R0.7 CC(C)CCCCCN CDS001505 [0,1,0,0,0,0|2,0,0]=3 74 B8R0.7 CC(C)CCNCCO S393983 [0,1,0,0,0,0|1,0,0]=2 75 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [0,1,0,0,0,0|1,0,2]=4 76 B8R0.7 CCCCCCC(C)C S430935 [0,1,0,0,0,0|2,0,0]=3 77 B8R0.7 CCCCCCC(C)Cl S564516 [0,1,0,0,0,0|2,0,0]=3 78 B8R0.7 CCCCOCC(=O)O CDS008145 [0,1,0,0,0,0|0,0,1]=2 79 B8R0.7 CCCCSCC(C)C S570567 [0,1,0,0,0,0|1,1,0]=3 80 B8R0.7 CCCNCCC(=O)O OTV000481 [0,1,0,0,0,0|2,0,1]=4 81 B8R0.7 CCSCCCC(=O)O PH008798 [0,1,0,0,0,0|2,0,1]=4 82 B8R0.7 CN(C)CCCCCN CDS002923 [0,1,0,0,0,0|3,0,0]=4 83 B8R0.7 O=C(O)CCNCCO S888699 [0,1,0,0,0,0|2,0,1]=4 84 B8R0.7 O=C(O)CCOCCO CDS021155 [0,1,0,0,0,0|1,0,1]=3 85 B8R1.2 BrCC1CCOCC1 CDS013754 [0,0,0,1,0,0|3,0,0]=4 86 B8R1.2 CCC1=NOCCO1 PH016313 [0,0,0,1,0,0|1,0,1]=3 87 B8R1.2 CCC1CNCCN1 CBR00969 [0,0,0,1,0,0|2,0,0]=3 88 B8R1.2 CCC1CNCCO1 CDS009046 [0,0,0,1,0,0|1,0,0]=2 89 B8R1.2 CCC1NCCCS1 T149683 [0,0,0,1,0,0|2,1,0]=4 90 B8R1.2 COC1CCCNC1 CDS007978 [0,0,0,1,0,0|3,0,0]=4 91 B8R1.2 ClCC1OCCCO1 S866008 [0,0,0,1,0,0|2,0,0]=3 92 B8R1.2 NCC1=CCCCC1 CBR00863 [0,0,0,1,0,0|2,0,1]=4 93 B8R1.2 NCC1CCCCO1 CDS006458 [0,0,0,1,0,0|1,0,0]=2 94 B8R1.2 NCC1CCCCO1 CDS006719 [0,0,0,1,0,0|1,0,0]=2 95 B8R1.2 NCC1CCCNC1 CDS013586 [0,0,0,1,0,0|3,0,0]=4 96 B8R1.2 NCC1CCOCC1 CDS003651 [0,0,0,1,0,0|3,0,0]=4 97 B8R1.2 NNC1CCCCC1 S859435 [0,0,0,1,0,0|3,0,0]=4 98 B8R1.2 O=CC1CCCCO1 CDS019507 [0,0,0,1,0,0|0,0,2]=3 99 B8R1.2 OCC1CCCOC1 CDS015486 [0,0,0,1,0,0|2,0,0]=3 100 B8R1.2 SCC1CCCCC1 CDS020661 [0,0,0,1,0,0|1,1,0]=3 101 B8R1.2 SCN1CCCCC1 S302953 [0,0,0,1,0,0|2,1,0]=4 102 B8R1.5 CC1CC=CCC1C T152838 [0,0,0,1,0,0|2,0,1]=4 103 B8R1.5 FC1CCCCC1Br CDS002897 [0,0,0,1,0,0|3,0,0]=4 104 B8R1.5 N[C@@H]1CCCC[C@H]1O CDS003416 [0,0,0,1,0,0|2,0,0]=3 105 B8R1.5 N[C@H]1CCCC[C@@H]1O CDS003415 [0,0,0,1,0,0|2,0,0]=3 106 B8R1.5 N[C@H]1CCCC[C@H]1N R750832 [0,0,0,1,0,0|3,0,0]=4 107 B8R1.5 O=C1CCOCC1F SYX00096 [0,0,0,1,0,0|2,0,1]=4 108 B8R1.5 OC1CCCCC1Br PH007482 [0,0,0,1,0,0|2,0,0]=3 109 B8R1.5 O[C@@H]1CNCC[C@H]1F OMC00066 [0,0,0,1,0,0|2,0,0]=3 110 B8R1.8 CCCC1=NCCO1 S396397 [0,0,0,1,0,0|1,0,1]=3 111 B8R1.8 CCCC1C=CCC1 R289795 [0,0,0,1,0,0|2,0,1]=4 112 B8R1.8 CCCC1OCCO1 S364665 [0,0,0,1,0,0|0,0,0]=1 113 B8R1.8 CCNC1CCCC1 CBR00868 [0,0,0,1,0,0|3,0,0]=4 114 B8R1.8 ClCCN1CCCC1 CDS008148 [0,0,0,1,0,0|2,0,0]=3 115 B8R1.8 NCCC1CCCC1 CDS008185 [0,0,0,1,0,0|2,0,0]=3 116 B8R1.8 NCCC1CCCC1 T175072 [0,0,0,1,0,0|2,0,0]=3 117 B8R1.8 OCCN1CCOC1 PH015317 [0,0,0,1,0,0|2,0,0]=3 118 B8R1.8 [C-]#[N+]CC1CCCO1 PH015408 [0,0,0,1,0,0|2,0,1]=4 119 B8R1.11 C#C[C@H]1CCC[C@@H]1O R238252 [0,0,0,1,0,0|1,0,2]=4 120 B8R1.11 CN1CCCC1CCl CBR02411 [0,0,0,1,0,0|3,0,0]=4 121 B8R1.11 CN1CCCC1CN CBR00699 [0,0,0,1,0,0|3,0,0]=4 122 B8R1.11 CN1CCCC1CO CDS011078 [0,0,0,1,0,0|2,0,0]=3 123 B8R1.11 CN[C@H]1COC[C@@H]1O CBR00924 [0,0,0,1,0,0|1,0,0]=2 124 B8R1.11 CO[C@H]1CNC[C@@H]1O CBR02395 [0,0,0,1,0,0|2,0,0]=3 125 B8R1.11 CO[C@H]1CNC[C@@H]1O PHB00243 [0,0,0,1,0,0|2,0,0]=3 126 B8R1.11 NN[C@@H]1CCC[C@H]1O CBR01625 [0,0,0,1,0,0|3,0,0]=4 127 B8R1.11 N[C@H]1CCC[C@H]1CO BBO000401 [0,0,0,1,0,0|2,0,0]=3 128 B8R1.12 OCC1CCC1CO T182095 [0,0,0,1,0,0|2,0,0]=3 129 B8R1.12 [C@@H]1(CC[C@H]1CO)CO T181404 [0,0,0,1,0,0|2,0,0]=3 130 B8R1.22 CC1CCCCCO1 T168866 [0,0,0,1,0,0|1,0,0]=2 131 B8R1.22 CC1OCC=CCO1 PH000676 [0,0,0,1,0,0|2,0,1]=4 132 B8R1.22 OC1CCCCCO1 S866032 [0,0,0,1,0,0|2,0,0]=3 133 B8R1.36 CNCCNC1CC1 CDS009110 [0,0,0,1,0,0|3,0,0]=4 134 B8R1.49 C1=CCOCCCC1 T177512 [0,0,0,1,0,0|1,0,1]=3 135 B5R0.2 CCC/C=N/O S429139 [2,0,0,0,0,0|1,0,1]=4 136 B5R0.2 CCCCSC S447420 [2,0,0,0,0,0|0,1,0]=3 137 B5R0.2 CCCC[Hg]Cl S829617 [2,0,0,0,0,0|2,0,0]=4 138 B5R0.2 CCCNCC CDS000615 [2,0,0,0,0,0|1,0,0]=3 139 B5R0.2 CCCOCC CDS000380 [2,0,0,0,0,0|0,0,0]=2 140 B5R0.2 CCNNCC S814563 [2,0,0,0,0,0|2,0,0]=4 141 B5R0.2 CCOCCN CDS000379 [2,0,0,0,0,0|1,0,0]=3 142 B5R0.2 CCSCCO PH011451 [2,0,0,0,0,0|0,1,0]=3 143 B5R0.2 CNCCCBr PH013730 [2,0,0,0,0,0|2,0,0]=4 144 B5R0.2 COCCSC S698245 [2,0,0,0,0,0|1,0,0]=3 145 B7R0.3 C(=C(/C)\CC)\CCO T295590 [1,1,0,0,0,0|0,0,2]=4 146 B7R0.3 C=C(CC)CCCC CDS000215 [1,1,0,0,0,0|1,0,0]=3 147 B7R0.3 C=CCCC(O)CC PH011335 [1,1,0,0,0,0|1,0,1]=4 148 B7R0.3 CC(CN)OCCO PH007420 [1,1,0,0,0,0|1,0,0]=3 149 B7R0.3 CCCCC(N)CC CDS021471 [1,1,0,0,0,0|1,0,0]=3 150 B7R0.3 CCCN[C@@H](C)CO PH014617 [1,1,0,0,0,0|1,0,0]=3 151 B7R0.3 CCCN[C@H](C)CO PH014618 [1,1,0,0,0,0|1,0,0]=3 152 B7R0.3 CCCOC(=O)CBr PH011324 [1,1,0,0,0,0|1,0,1]=4 153 B7R0.3 CCCOC(=O)CCl S431443 [1,1,0,0,0,0|1,0,1]=4 154 B7R0.3 CCCOC(=O)CN PH019063 [1,1,0,0,0,0|1,0,1]=4 155 B7R0.3 CCCSC(C)CC S570672 [1,1,0,0,0,0|1,1,0]=4 156 B7R0.3 CCOCC(=O)OC EME00071 [1,1,0,0,0,0|1,0,1]=4 157 B7R0.3 CCOCC(O)CCl S379220 [1,1,0,0,0,0|1,0,0]=3 158 B7R0.3 CCSCC(O)CO R161446 [1,1,0,0,0,0|1,0,0]=3 159 B7R0.3 CCSCC(O)CO S327050 [1,1,0,0,0,0|1,0,0]=3 160 B7R0.3 CCSCS(=O)CC S697834 [1,1,0,0,0,0|1,1,0]=4 161 B7R0.3 CNC(=O)OCCO S392650 [1,1,0,0,0,0|1,0,1]=4 162 B7R0.3 NCC(Cl)CCCCl PH010492 [1,1,0,0,0,0|2,0,0]=4 163 B7R0.4 CC(=O)NCCCO OTV000276 [1,1,0,0,0,0|1,0,1]=4 164 B7R0.4 CC(=O)OCCCS S786683 [1,1,0,0,0,0|1,0,1]=4 165 B7R0.4 CC(C)CNCCO CBR01428 [1,1,0,0,0,0|1,0,0]=3 166 B7R0.4 CC(C)CSCCO PH017930 [1,1,0,0,0,0|0,1,0]=3 167 B7R0.4 CC(C)OCCC#N S563188 [1,1,0,0,0,0|1,0,1]=4 168 B7R0.4 CC(C)OCCCO CBR02059 [1,1,0,0,0,0|1,0,0]=3 169 B7R0.4 CC(C)OCCNN PH019433 [1,1,0,0,0,0|2,0,0]=4 170 B7R0.4 CC(O)CNCCN S438324 [1,1,0,0,0,0|2,0,0]=4 171 B7R0.4 CC(O)CNCCO S361372 [1,1,0,0,0,0|1,0,0]=3 172 B7R0.4 CC/C=C/CC(C)C R289604 [1,1,0,0,0,0|1,0,1]=4 173 B7R0.4 CCC/C=C/C(C)C R289590 [1,1,0,0,0,0|1,0,1]=4 174 B7R0.4 CCC/C=C/C(C)C S369713 [1,1,0,0,0,0|1,0,1]=4 175 B7R0.4 CCCCCC(=N)N CBR01197 [1,1,0,0,0,0|1,0,1]=4 176 B7R0.4 CCCCCC(C)Cl CDS000285 [1,1,0,0,0,0|1,0,0]=3 177 B7R0.4 CCCCNC(=O)C CDS013581 [1,1,0,0,0,0|1,0,1]=4 178 B7R0.4 CCCCSC(C)C S570605 [1,1,0,0,0,0|0,1,0]=3 179 B7R0.4 CCCNC[C@@H](C)O PH016360 [1,1,0,0,0,0|1,0,0]=3 180 B7R0.4 CCCSCC(C)C S547131 [1,1,0,0,0,0|1,1,0]=4 181 B7R0.4 CCOCCC(=N)N PH016244 [1,1,0,0,0,0|1,0,1]=4 182 B7R0.4 CCOCCC(=O)O S448745 [1,1,0,0,0,0|1,0,1]=4 183 B7R0.4 CN(C)CCCCN CDS013751 [1,1,0,0,0,0|2,0,0]=4 184 B7R0.4 CNCCCC(=O)O PH006886 [1,1,0,0,0,0|1,0,1]=4 185 B7R0.4 COCCCC(=O)O CDS021485 [1,1,0,0,0,0|1,0,1]=4 186 B7R0.4 COCCCC(C)O S671169 [1,1,0,0,0,0|1,0,0]=3 187 B7R0.4 COCCNC(C)C CDS000174 [1,1,0,0,0,0|2,0,0]=4 188 B7R0.4 CSCCCC(=O)O OTV000795 [1,1,0,0,0,0|1,0,1]=4 189 B7R0.4 CSCCOC(=O)C S375721 [1,1,0,0,0,0|1,0,1]=4 190 B7R0.4 NC(=O)CCCCO S441481 [1,1,0,0,0,0|1,0,1]=4 191 B7R0.4 NC(=O)COCCO S449792 [1,1,0,0,0,0|1,0,1]=4 192 B7R0.4 NCCOCC(=O)O T160229 [1,1,0,0,0,0|1,0,1]=4 193 B7R0.7 C/C=C/C(O)CCC S417386 [1,1,0,0,0,0|1,0,1]=4 194 B7R0.7 C=CCC(O)CCC S350389 [1,1,0,0,0,0|1,0,1]=4 195 B7R0.7 CCCC(C)CC#N PH002982 [1,1,0,0,0,0|1,0,1]=4 196 B7R0.7 CCCC(Cl)CCC S563323 [1,1,0,0,0,0|1,0,0]=3 197 B7R0.7 CCCC(S)CCO CDS001520 [1,1,0,0,0,0|0,0,0]=2 198 B7R0.7 CCCS(=O)CCC S440973 [1,1,0,0,0,0|1,1,0]=4 199 B7R0.7 CCOC(=O)CCI T255378 [1,1,0,0,0,0|1,0,1]=4 200 B7R0.7 CCOC(=O)CNC PH000310 [1,1,0,0,0,0|1,0,1]=4 201 B7R0.7 CCOC(C)CCO S322008 [1,1,0,0,0,0|1,0,0]=3 202 B7R0.7 CCOC(C)CNC CBR01487 [1,1,0,0,0,0|1,0,0]=3 203 B9R0.4 CCCCC(N)CC(=O)O CBR00513 [0,2,0,0,0,0|1,0,1]=4 204 B9R0.5 C=CCC(O)CCCCC S417475 [0,2,0,0,0,0|2,0,0]=4 205 B9R0.5 CCCCC/C(=C/CO)/I S326747 [0,2,0,0,0,0|1,0,1]=4 206 B9R0.5 CCCCCC(=O)CCC S411825 [0,2,0,0,0,0|2,0,0]=4 207 B9R0.5 CCCCCC(C)CCC S431648 [0,2,0,0,0,0|2,0,0]=4 208 B9R0.5 CCCCCC(C)CCN PH007332 [0,2,0,0,0,0|2,0,0]=4 209 B9R0.5 CCCCNC(=O)CCC EME00389 [0,2,0,0,0,0|2,0,0]=4 210 B9R0.5 CCCCOC(C)OCC S240214 [0,2,0,0,0,0|1,0,0]=3 211 B9R0.5 CCOC(C)OCCCBr T204005 [0,2,0,0,0,0|2,0,0]=4 212 B9R0.8 CCCCC(=O)C(C)CC S431486 [0,2,0,0,0,0|2,0,0]=4 213 B9R0.8 CCCCC(O)C(C)CC S417467 [0,2,0,0,0,0|2,0,0]=4 214 B9R0.8 CCCOC(=O)C(C)CC CDS000542 [0,2,0,0,0,0|1,0,1]=4 215 B9R0.18 CCCCC(C)OCC#N S240389 [0,2,0,0,0,0|1,0,1]=4 216 B9R0.18 COCCN(O)CCOC PH004050 [0,2,0,0,0,0|2,0,0]=4 217 B9R0.18 O=C(CCCO)NCCO PH008175 [0,2,0,0,0,0|1,0,1]=4 218 B9R0.35 CCCC(=O)C(O)CCC S705500 [0,2,0,0,0,0|2,0,0]=4 219 B9R0.35 CCCC(O)C(O)CCC PH008194 [0,2,0,0,0,0|2,0,0]=4 220 B9R0.40 CCCCN(C=O)CCO PH000614 [0,2,0,0,0,0|1,0,0]=3 221 B9R0.40 CCN(CCO)CCCN PH009963 [0,2,0,0,0,0|2,0,0]=4 222 B9R0.48 CCC[C@H](C)CCC(=O)O PH008003 [0,2,0,0,0,0|1,0,1]=4 223 B9R0.48 CCOC(C)OCC(C)C CDS018832 [0,2,0,0,0,0|2,0,0]=4 224 B9R0.2 CCCC/C=C/CC(=O)O CDS000466 [0,2,0,0,0,0|1,0,1]=4 225 B9R0.2 CCCCCCCC(C)Br S438758 [0,2,0,0,0,0|2,0,0]=4 226 B9R0.2 CCCNOCCC(=O)C S581321 [0,2,0,0,0,0|1,0,1]=4 227 B9R0.2 COCCCCCC(=O)O CBR00492 [0,2,0,0,0,0|1,0,1]=4 228 B9R0.45 C#CCCC#CCCCC CDS000098 [0,2,0,0,0,0|2,0,0]=4 229 B9R0.45 C(=C/CCCCO)\CCI T166057 [0,2,0,0,0,0|1,0,1]=4 230 B9R0.45 C(=C\CCCCO)\CCI T166065 [0,2,0,0,0,0|1,0,1]=4 231 B9R0.45 CCC#CCCOCCO S722189 [0,2,0,0,0,0|0,0,0]=2 232 B9R0.45 CCCCCCC#CCBr PH009441 [0,2,0,0,0,0|2,0,0]=4 233 B9R0.45 CCCCCCCCNC CDS003222 [0,2,0,0,0,0|2,0,0]=4 234 B9R0.45 CCCCCCCCON PH014161 [0,2,0,0,0,0|1,0,0]=3 235 B9R0.45 CCCCCCCC[Hg]Cl S572551 [0,2,0,0,0,0|2,0,0]=4 236 B9R0.45 CCCCCCCN=C=S PH011071 [0,2,0,0,0,0|1,1,0]=4 237 B9R0.45 CCCCCCOCC#N S240370 [0,2,0,0,0,0|1,0,1]=4 238 B9R0.45 CCCCCCSCCO S362344 [0,2,0,0,0,0|0,1,0]=3 239 B9R0.45 CCCCCNCCC#N PH011475 [0,2,0,0,0,0|2,0,0]=4 240 B9R0.45 CCCCCNCCCC OTV000733 [0,2,0,0,0,0|2,0,0]=4 241 B9R0.45 CCCCNCCCCO PH011467 [0,2,0,0,0,0|1,0,0]=3 242 B9R0.45 CCCSCCSCCC S347841 [0,2,0,0,0,0|1,1,0]=4 243 B9R0.45 CCSCCCCSCC S347833 [0,2,0,0,0,0|2,0,0]=4 244 B9R0.45 CSCCCCCCSC S347825 [0,2,0,0,0,0|1,1,0]=4 245 B9R0.46 CCCCCC/C(=N/O)/C S648302 [0,2,0,0,0,0|1,0,1]=4 246 B9R0.46 CCCCCC[C@@H](C)CBr PH007998 [0,2,0,0,0,0|2,0,0]=4 247 B9R0.46 CCCCOCC(O)CCl R345563 [0,2,0,0,0,0|0,0,0]=2 248 B9R0.46 CCCCOCC(O)CO PH010017 [0,2,0,0,0,0|0,0,0]=2 249 B9R0.1 CC(C)CCOC(=O)CCl S431494 [0,2,0,0,0,0|1,0,1]=4 250 B9R0.1 CC(C)CCOC(=O)CS S570311 [0,2,0,0,0,0|0,1,1]=4 251 B9R0.1 CCC(C)CCCC(C)C S765406 [0,2,0,0,0,0|2,0,0]=4 252 B9R0.47 CCCCCC(O)C(C)C S431656 [0,2,0,0,0,0|2,0,0]=4 253 B9R0.50 NCCCCC(CO)CO CDS005071 [0,2,0,0,0,0|2,0,0]=4 254 B9R0.38 CC(C)(C)NCCCCO PH010144 [0,2,0,0,0,0|2,0,0]=4 255 B7R1.1 BrCC1CCCC1 CDS005521 [1,0,0,1,0,0|1,0,0]=3 256 B7R1.1 BrCC1CCCO1 CDS001200 [1,0,0,1,0,0|1,0,0]=3 257 B7R1.1 CC=C1CCCC1 S431559 [1,0,0,1,0,0|1,0,1]=4 258 B7R1.1 CCC1C=CCC1 S416223 [1,0,0,1,0,0|1,0,1]=4 259 B7R1.1 CNC1CCCC1 CDS004583 [1,0,0,1,0,0|2,0,0]=4 260 B7R1.1 CN[C@@H]1CCNC1 CDS000051 [1,0,0,1,0,0|2,0,0]=4 261 B7R1.1 CN[C@H]1CCNC1 CDS000053 [1,0,0,1,0,0|2,0,0]=4 262 B7R1.1 COC1CCNC1 CDS009205 [1,0,0,1,0,0|2,0,0]=4 263 B7R1.1 COP1OCCO1 PH002032 [1,0,0,1,0,0|2,0,0]=4 264 B7R1.1 ClCC1CCOC1 CDS022549 [1,0,0,1,0,0|1,0,0]=3 265 B7R1.1 NCC1CCCC1 SYX00193 [1,0,0,1,0,0|1,0,0]=3 266 B7R1.1 NCC1CCNC1 CDS009628 [1,0,0,1,0,0|2,0,0]=4 267 B7R1.1 O=CC1CCCO1 CDS005466 [1,0,0,1,0,0|0,0,2]=4 268 B7R1.1 OCC1CCCN1 CDS000339 [1,0,0,1,0,0|1,0,0]=3 269 B7R1.3 BrC1CCSCC1 CBR02203 [1,0,0,1,0,0|1,1,0]=4 270 B7R1.3 CC1CNCCO1 CDS022716 [1,0,0,1,0,0|1,0,0]=3 271 B7R1.3 CC1NCCCS1 T149675 [1,0,0,1,0,0|1,1,0]=4 272 B7R1.3 NC1CCCCC1 S512877 [1,0,0,1,0,0|1,0,0]=3 273 B7R1.3 NC1CCCCC1 S669822 [1,0,0,1,0,0|1,0,0]=3 274 B7R1.3 NC1CCCCC1 S926507 [1,0,0,1,0,0|1,0,0]=3 275 B7R1.3 NC1CCCOC1 CDS009128 [1,0,0,1,0,0|1,0,0]=3 276 B7R1.3 NC1CCOCC1 CDS006264 [1,0,0,1,0,0|1,0,0]=3 277 B7R1.3 O=C1COCCO1 PH009771 [1,0,0,1,0,0|1,0,1]=4 278 B7R1.3 OC1CCCSC1 S461172 [1,0,0,1,0,0|0,1,0]=3 279 B7R1.3 SC1CCNCC1 PHB00269 [1,0,0,1,0,0|1,1,0]=4 280 B7R1.3 SC1CCOCC1 CDS023754 [1,0,0,1,0,0|1,0,0]=3 281 B7R1.4 CC1=CCCC1O T295310 [1,0,0,1,0,0|0,0,2]=4 282 B7R1.4 CC1CCCC1C R289701 [1,0,0,1,0,0|1,0,0]=3 283 B7R1.4 CC1CCCC1O CDS001174 [1,0,0,1,0,0|0,0,0]=2 284 B7R1.4 CC1OCOC1C T332674 [1,0,0,1,0,0|1,0,0]=3 285 B7R1.4 N[C@H]1COC[C@@H]1O CDS019175 [1,0,0,1,0,0|1,0,0]=3 286 B7R1.4 N[C@H]1COC[C@H]1O CBR01676 [1,0,0,1,0,0|1,0,0]=3 287 B7R1.4 O[C@H]1CNC[C@@H]1O CDS018735 [1,0,0,1,0,0|2,0,0]=4 288 B7R1.5 CC1CC1CNN PH019040 [1,0,0,1,0,0|2,0,0]=4 289 B7R1.6 NCCC1CCC1 CBR02277 [1,0,0,1,0,0|1,0,0]=3 290 B7R1.6 NNCC1CCC1 PH019044 [1,0,0,1,0,0|2,0,0]=4 291 B7R1.7 CCCNC1CC1 CBR00141 [1,0,0,1,0,0|2,0,0]=4 292 B7R1.7 CCNCC1CC1 CBR01783 [1,0,0,1,0,0|1,0,0]=3 293 B7R1.7 NNCCC1CC1 PH019451 [1,0,0,1,0,0|2,0,0]=4 294 B7R1.24 C1CNCCOC1 CDS001609 [1,0,0,1,0,0|1,0,0]=3 295 B7R1.24 C1CNCCSC1 SYX00228 [1,0,0,1,0,0|1,1,0]=4 296 B9R1.2 CC1CCCC(C1)CBr CDS021385 [0,1,0,1,0,0|2,0,0]=4 297 B9R1.2 CCC1COCC(=O)N1 CBR01631 [0,1,0,1,0,0|0,0,2]=4 298 B9R1.2 CN1CCNC(C1)CO CDS008722 [0,1,0,1,0,0|2,0,0]=4 299 B9R1.2 CN1CCOC(C1)CN CBR01836 [0,1,0,1,0,0|2,0,0]=4 300 B9R1.7 C/C=C\C1OCC(O1)C S427772 [0,1,0,1,0,0|0,0,2]=4 301 B9R1.7 CCCN1CCC(C1)N CBR01729 [0,1,0,1,0,0|2,0,0]=4 302 B9R1.8 BrCCC1CCCCN1 CBR00714 [0,1,0,1,0,0|2,0,0]=4 303 B9R1.8 C=CCC1COCCO1 PH007722 [0,1,0,1,0,0|0,0,1]=3 304 B9R1.8 CCCC1COCCN1 CBR00294 [0,1,0,1,0,0|1,0,0]=3 305 B9R1.8 CCCC1NCCCS1 T149691 [0,1,0,1,0,0|1,1,0]=4 306 B9R1.8 CCOC1CCCCO1 S359033 [0,1,0,1,0,0|1,0,0]=3 307 B9R1.8 CNCC1CCCCO1 CDS005693 [0,1,0,1,0,0|1,0,0]=3 308 B9R1.8 COCC1CCCCN1 CDS005671 [0,1,0,1,0,0|1,0,0]=3 309 B9R1.8 ClCCN1CCCCC1 PH010519 [0,1,0,1,0,0|2,0,0]=4 310 B9R1.8 N1CCC(CC1)CCC S409944 [0,1,0,1,0,0|2,0,0]=4 311 B9R1.8 NCCC1CCCCC1 CDS013643 [0,1,0,1,0,0|2,0,0]=4 312 B9R1.8 NCCC1CCCOC1 CDS009278 [0,1,0,1,0,0|1,0,0]=3 313 B9R1.8 NCCC1CCOCC1 CDS006180 [0,1,0,1,0,0|2,0,0]=4 314 B9R1.8 NNCC1COCCO1 CBR01545 [0,1,0,1,0,0|1,0,0]=3 315 B9R1.8 OCCC1CCCCO1 T177393 [0,1,0,1,0,0|0,0,0]=2 316 B9R1.8 OCCC1CNCCO1 CDS009186 [0,1,0,1,0,0|1,0,0]=3 317 B9R1.8 SCCN1CCOCC1 CDS010625 [0,1,0,1,0,0|1,1,0]=4 318 B9R1.12 C=CCCN1CCCC1 S342858 [0,1,0,1,0,0|2,0,0]=4 319 B9R1.12 CCCCC1=NCCS1 PH008233 [0,1,0,1,0,0|1,1,0]=4 320 B9R1.12 CCCCC1OCCO1 T330108 [0,1,0,1,0,0|0,0,0]=2 321 B9R1.12 CCCNC1CCCC1 CBR00869 [0,1,0,1,0,0|2,0,0]=4 322 B9R1.12 NCCCC1CCCC1 CBR01730 [0,1,0,1,0,0|2,0,0]=4 323 B9R1.12 NCCCC1CCOC1 T325317 [0,1,0,1,0,0|2,0,0]=4 324 B9R1.12 NCCCN1CCCC1 CDS003189 [0,1,0,1,0,0|2,0,0]=4 325 B9R1.12 NNCCN1CCCC1 PH017235 [0,1,0,1,0,0|2,0,0]=4 326 B9R1.12 O=CCCC1CCCC1 CDS023037 [0,1,0,1,0,0|1,0,1]=4 327 B9R1.12 OCCCC1OCCO1 T290653 [0,1,0,1,0,0|0,0,0]=2 328 B9R1.15 CC[C@@H]1CNCCN1C PH018883 [0,1,0,1,0,0|2,0,0]=4 329 B9R1.15 CC\1CCCC/C1=N\O PH001354 [0,1,0,1,0,0|1,0,1]=4 330 B9R1.15 CN1CCCCC1CBr CBR01705 [0,1,0,1,0,0|2,0,0]=4 331 B9R1.15 CN1CCCCC1CCl CBR00922 [0,1,0,1,0,0|2,0,0]=4 332 B9R1.15 CN[C@@H]1CCCC[C@H]1O BBO000382 [0,1,0,1,0,0|1,0,0]=3 333 B9R1.15 N#C[C@@H]1CCCC[C@H]1O PH017201 [0,1,0,1,0,0|1,0,1]=4 334 B9R1.15 NC[C@@H]1CCCC[C@@H]1N BBO000355 [0,1,0,1,0,0|2,0,0]=4 335 B9R1.15 NC[C@@H]1CCCC[C@H]1N BBO000357 [0,1,0,1,0,0|2,0,0]=4 336 B9R1.15 NC[C@H]1CCCC[C@H]1O BBO000725 [0,1,0,1,0,0|1,0,0]=3 337 B9R1.15 NC[C@H]1CCCC[C@H]1O CDS006535 [0,1,0,1,0,0|1,0,0]=3 338 B9R1.15 OC[C@H]1CCNC[C@H]1O CBR01689 [0,1,0,1,0,0|1,0,0]=3 339 B9R1.27 N1CC(C(C1C)CC)C S511501 [0,1,0,1,0,0|2,0,0]=4 340 B9R1.33 CC1CCCN1CCO PH015834 [0,1,0,1,0,0|1,0,0]=3 341 B9R1.33 CCO[C@H]1COC[C@@H]1N CBR02385 [0,1,0,1,0,0|1,0,0]=3 342 B9R1.49 C=C1CCCC(CC1)C T170666 [0,1,0,1,0,0|2,0,0]=4 343 B9R1.49 ClC1CCCC(CC1)Cl T170011 [0,1,0,1,0,0|2,0,0]=4 344 B9R1.50 BrC1CCCCCCC1 PH011377 [0,1,0,1,0,0|2,0,0]=4 345 B9R1.50 OC1CC=CCCOC1 T168807 [0,1,0,1,0,0|0,0,1]=3 346 B9R1.50 OC1CCCCCOC1 T168815 [0,1,0,1,0,0|0,0,0]=2 347 B9R1.69 CC1CC(CCC1O)O PH007017 [0,1,0,1,0,0|1,0,0]=3 348 B9R1.69 CC1CCC(C(C1)C)O S436828 [0,1,0,1,0,0|1,0,0]=3 349 B9R1.134 CC1(OCCO1)CCN SYX00214 [0,1,0,1,0,0|1,0,0]=3 350 B9R1.134 CCCC1(CCCC1)O S416991 [0,1,0,1,0,0|2,0,0]=4 351 B9R1.134 CCCC1(NCCS1)C T149454 [0,1,0,1,0,0|1,1,0]=4 352 B9R1.134 CNCC1(OCCO1)C S935581 [0,1,0,1,0,0|1,0,0]=3 353 B9R1.134 NCCC1(CCCC1)O CBR00021 [0,1,0,1,0,0|2,0,0]=4 354 B9R1.134 [NH2+](C)CC1(OCCO1)C S17230 [0,1,0,1,0,0|1,0,0]=3 355 B9R1.5 O[C@@H]1CCCCC[C@H]1O S435201 [0,1,0,1,0,0|1,0,0]=3 356 B9R1.14 CCN1CCCC1CCl CBR01539 [0,1,0,1,0,0|2,0,0]=4 357 B9R1.14 CCN1CCC[C@H]1CO CBR02172 [0,1,0,1,0,0|1,0,0]=3 358 B9R1.83 C(=C/C1CC1)\CCOC T183911 [0,1,0,1,0,0|1,0,1]=4 359 B9R1.89 CCC1CCCNCC1 CBR01788 [0,1,0,1,0,0|2,0,0]=4 360 B9R1.89 CCN1CCCNCC1 CBR02337 [0,1,0,1,0,0|2,0,0]=4 361 B9R1.89 CNC1CCCCCC1 CBR00882 [0,1,0,1,0,0|2,0,0]=4 362 B9R1.89 O=CC1CCCCCC1 PH015086 [0,1,0,1,0,0|1,0,1]=4 363 B9R1.89 OCC1CNCCCO1 CDS020100 [0,1,0,1,0,0|0,0,0]=2 364 B9R1.89 OCC1CNCCOC1 PH019466 [0,1,0,1,0,0|1,0,0]=3 365 B9R1.1 CCC1CCC(CC1)N CDS002619 [0,1,0,1,0,0|2,0,0]=4 366 B9R1.1 CCC1CCC(CC1)O S504939 [0,1,0,1,0,0|2,0,0]=4 367 B9R1.1 CC[C@H]1CC[C@@H](CC1)O CDS000137 [0,1,0,1,0,0|2,0,0]=4 368 B9R1.1 N1CC(CCC1C)CC S361844 [0,1,0,1,0,0|2,0,0]=4 369 B9R1.1 O=C1CCC(CC1)CO CDS017814 [0,1,0,1,0,0|1,0,1]=4 370 B9R1.1 OC[C@H]1CC[C@@H](CC1)O T184683 [0,1,0,1,0,0|1,0,0]=3 371 B9R1.1 OC[C@H]1CC[C@H](CC1)O T184624 [0,1,0,1,0,0|1,0,0]=3 372 B9R1.3 CC1CCCC(C1C)N PH010573 [0,1,0,1,0,0|2,0,0]=4 373 B9R1.3 CC1CCCC(C1N)C PH016106 [0,1,0,1,0,0|2,0,0]=4 374 B9R1.3 CC1OCCC(C1O)O PH008649 [0,1,0,1,0,0|1,0,0]=3 375 B9R1.21 CCN1CCC(C1)CO CBR00419 [0,1,0,1,0,0|2,0,0]=4 376 B9R1.21 OCC1CCC(C1)CO T237035 [0,1,0,1,0,0|2,0,0]=4 377 B9R1.118 CC1(CCNCC1)CO CBR01674 [0,1,0,1,0,0|2,0,0]=4 378 B9R1.118 CCC1(CCCCC1)O S408468 [0,1,0,1,0,0|2,0,0]=4 379 B9R1.118 CCC1(CCCNC1)O CBR00014 [0,1,0,1,0,0|2,0,0]=4 380 B9R1.118 NC1(CCOCC1)CO PHB00225 [0,1,0,1,0,0|2,0,0]=4 381 B9R1.202 C[C@H]1CNC[C@]1(C)CO PH018942 [0,1,0,1,0,0|2,0,0]=4 382 B9R1.6 CC(C)C1CCCCN1 PH003734 [0,1,0,1,0,0|2,0,0]=4 383 B9R1.6 CC(C)C1OCCCO1 S864714 [0,1,0,1,0,0|2,0,0]=4 384 B9R1.6 CC(O)C1=CCCCC1 PH015453 [0,1,0,1,0,0|1,0,1]=4 385 B9R1.6 CC(O)C1=CCCCO1 T242993 [0,1,0,1,0,0|0,0,2]=4 386 B9R1.6 CC(O)C1C=CCCC1 T181412 [0,1,0,1,0,0|1,0,1]=4 387 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [0,1,0,1,0,0|0,0,1]=3 388 B9R1.6 O=C(O)C1CNCCO1 CDS017627 [0,1,0,1,0,0|1,0,1]=4 389 B9R1.13 CC(=O)CC1OCCO1 S561088 [0,1,0,1,0,0|0,0,1]=3 390 B9R1.13 CC(C)CC1CCCN1 CDS005695 [0,1,0,1,0,0|2,0,0]=4 391 B9R1.13 CC(N)CN1CCCC1 CBR01743 [0,1,0,1,0,0|2,0,0]=4 392 B9R1.13 CC(O)CN1CCCC1 S370576 [0,1,0,1,0,0|1,0,0]=3 393 B9R1.13 O=C(O)CN1CCCC1 ANV00142 [0,1,0,1,0,0|1,0,1]=4 394 B9R1.13 O=C(O)CN1CCCC1 L481092 [0,1,0,1,0,0|1,0,1]=4 395 B9R1.24 C[C@@]1(CCC[C@H]1CO)N BBO000380 [0,1,0,1,0,0|1,0,0]=3 396 B9R1.40 CC1(CCCCC1O)O S352799 [0,1,0,1,0,0|1,0,0]=3 397 B9R1.40 CC1(CNCCC1O)C PHB00253 [0,1,0,1,0,0|2,0,0]=4 398 B9R1.40 CC1CCCCC1(F)F MNO000101 [0,1,0,1,0,0|2,0,0]=4 399 B9R1.40 OC1(CCOCC1F)O PHB00290 [0,1,0,1,0,0|2,0,0]=4 400 B9R1.41 CN(C)[C@H]1CNC[C@@H]1O CBR02392 [0,1,0,1,0,0|2,0,0]=4 401 B9R1.148 CC1(CCCCCC1)O S411949 [0,1,0,1,0,0|1,0,0]=3 402 B9R2.68 C1CC2CCC(C1)O2 T173541 [0,0,0,2,0,0|1,0,0]=3 403 B9R2.68 C1CN2CCC(C2)N1 CBR01721 [0,0,0,2,0,0|2,0,0]=4 404 B9R2.68 C1C[C@@H]2CNC[C@H]1O2 CDS019254 [0,0,0,2,0,0|1,0,0]=3 405 B9R2.68 C1C[C@H]2CNC[C@@H]1C2 CBR01679 [0,0,0,2,0,0|2,0,0]=4 406 B9R2.68 [C@@H]12CC[C@@H](O1)CNC2 CDS010649 [0,0,0,2,0,0|1,0,0]=3 407 B9R2.123 C1(C2C1CCCC2)C T180793 [0,0,0,2,0,0|2,0,0]=4 408 B9R2.6 CC12CC=CCC1O2 T175390 [0,0,0,2,0,0|1,0,1]=4 409 B9R2.39 [C@@H]12CCN(C1)C[C@H]2O PH007931 [0,0,0,2,0,0|1,0,0]=3 410 B9R2.2 C1COC(C1)C2CC2 T166189 [0,0,0,2,0,0|1,0,0]=3 411 B9R2.3 C1CC2CNCC2C1 CDS020018 [0,0,0,2,0,0|2,0,0]=4 412 B9R2.3 C1CN2CCOC2O1 S445509 [0,0,0,2,0,0|2,0,0]=4 413 B9R2.21 O[C@@H]1C=C[C@H]2C[C@H]2C1 T187186 [0,0,0,2,0,0|1,0,1]=4 414 B9R2.52 C1OC[C@@H]2O[C@@H]2CO1 PH008800 [0,0,0,2,0,0|1,0,0]=3 415 B9R2.20 [C@@H]1(C=CC2C1CC2)O T178195 [0,0,0,2,0,0|1,0,1]=4 416 B9R2.20 [C@@H]1(C=C[C@H]2[C@@H]1CC2)O T283223 [0,0,0,2,0,0|1,0,1]=4 417 B9R2.20 [C@H]12C=C[C@H]([C@H]1CC2)O T167185 [0,0,0,2,0,0|1,0,1]=4