0 B8R0.6 C#CCCCC(=O)OC T287598 [0,0,0,0,0,0|0,0,2]=2 1 B8R0.6 C=CC(=O)OCCCC S444715 [0,0,0,0,0,0|2,0,1]=3 2 B8R0.6 CCC/C=C/C(=O)OC R436038 [0,0,0,0,0,0|0,0,2]=2 3 B8R0.6 CCCCCC(=O)NN S849049 [0,0,0,0,0,0|2,0,0]=2 4 B8R0.6 CCCCCC(=O)SC CDS010601 [0,0,0,0,0,0|0,1,0]=1 5 B8R0.6 CCCCNC(=O)CCl TMT00394 [0,0,0,0,0,0|3,0,0]=3 6 B8R0.6 CCCCNC(=O)OC S352683 [0,0,0,0,0,0|1,0,0]=1 7 B8R0.6 CCCCOC(=O)CCl S431451 [0,0,0,0,0,0|3,0,0]=3 8 B8R0.6 CCCCOC(=O)CS S436992 [0,0,0,0,0,0|3,0,0]=3 9 B8R0.6 CCCCSC(C)CC S570613 [0,0,0,0,0,0|3,0,1]=4 10 B8R0.6 CCOCCC(=O)OC PH000125 [0,0,0,0,0,0|1,0,0]=1 11 B8R0.6 CCOCCC(O)CC S347981 [0,0,0,0,0,0|2,0,2]=4 12 B8R0.6 CCSCCC(=O)OC S365688 [0,0,0,0,0,0|1,0,0]=1 13 B8R0.6 COC(=O)CCN=C=O PH010957 [0,0,0,0,0,0|2,0,1]=3 14 B8R0.6 COC(=O)CNCC#N CDS021131 [0,0,0,0,0,0|2,0,1]=3 15 B8R0.6 COC(=O)NCCC#N T284297 [0,0,0,0,0,0|2,0,1]=3 16 B7R0.1 C/C=C\CCCCO S310700 [1,0,0,0,0,0|2,0,0]=3 17 B7R0.1 CCCCCC[Hg]Cl S572519 [1,0,0,0,0,0|2,0,1]=4 18 B7R0.1 CCCCCON=O CDS000385 [1,0,0,0,0,0|3,0,0]=4 19 B7R0.1 CCCCSCCC S367192 [1,0,0,0,0,0|2,0,1]=4 20 B7R0.1 CCSCCSCC S347876 [1,0,0,0,0,0|3,0,0]=4 21 B7R0.1 CNCCCCCO PH007838 [1,0,0,0,0,0|2,0,1]=4 22 B7R0.1 COCCCCCO PH003271 [1,0,0,0,0,0|1,0,1]=3 23 B7R0.1 COCCOCCN CDS022898 [1,0,0,0,0,0|2,0,1]=4 24 B7R0.1 COCCSCCO PH010752 [1,0,0,0,0,0|2,0,1]=4 25 B7R0.3 C(=O)C(=C)CCCC R425885 [1,0,0,0,0,0|3,0,0]=4 26 B7R0.3 C=C(CC)CCCC CDS000215 [1,0,0,0,0,0|2,0,0]=3 27 B7R0.3 CCC#CC(=O)OC T242845 [1,0,0,0,0,0|0,0,2]=3 28 B7R0.3 CCCCC(N)CC CDS021471 [1,0,0,0,0,0|2,0,1]=4 29 B7R0.3 CCCNC(=O)CCl OTV000047 [1,0,0,0,0,0|3,0,0]=4 30 B7R0.3 CCCNC(=S)NC S512176 [1,0,0,0,0,0|2,1,0]=4 31 B7R0.3 CCCOC(=O)CBr PH011324 [1,0,0,0,0,0|3,0,0]=4 32 B7R0.3 CCCOC(=O)CCl S431443 [1,0,0,0,0,0|3,0,0]=4 33 B7R0.3 CCCOC(=O)CN PH019063 [1,0,0,0,0,0|3,0,0]=4 34 B7R0.3 CCOCC(=O)OC EME00071 [1,0,0,0,0,0|1,0,0]=2 35 B7R0.3 CCSCS(=O)CC S697834 [1,0,0,0,0,0|3,0,0]=4 36 B7R0.3 CNC(=O)OCCCl L163082 [1,0,0,0,0,0|3,0,0]=4 37 B7R0.3 CNC(=O)OCCO S392650 [1,0,0,0,0,0|3,0,0]=4 38 B7R0.3 CNCCC(=O)NC CBR01261 [1,0,0,0,0,0|2,0,0]=3 39 B7R0.3 COC(=O)CCC#N S369640 [1,0,0,0,0,0|1,0,1]=3 40 B7R0.3 COCCC(=O)NN CDS018970 [1,0,0,0,0,0|3,0,0]=4 41 B7R0.3 NNC(=O)CCCO CDS001562 [1,0,0,0,0,0|3,0,0]=4 42 B7R0.4 C#CCOCC(=O)C S38874 [1,0,0,0,0,0|1,0,2]=4 43 B7R0.4 C/C(=C\CCCBr)/Br S877557 [1,0,0,0,0,0|2,0,1]=4 44 B7R0.4 C=C(Br)CCCCBr S881252 [1,0,0,0,0,0|2,0,1]=4 45 B7R0.4 C=C=CCCC(=O)O CVT00110 [1,0,0,0,0,0|0,0,3]=4 46 B7R0.4 C=CCCOC(=O)C S510343 [1,0,0,0,0,0|1,0,2]=4 47 B7R0.4 C=CCOCC(=O)O CDS023318 [1,0,0,0,0,0|1,0,2]=4 48 B7R0.4 CC(=O)NCCCO OTV000276 [1,0,0,0,0,0|2,0,0]=3 49 B7R0.4 CC(=O)OCCCS S786683 [1,0,0,0,0,0|2,0,0]=3 50 B7R0.4 CCC/C=C/C(=O)C CDS001219 [1,0,0,0,0,0|0,0,2]=3 51 B7R0.4 CCC/C=C/C(=O)N PH008310 [1,0,0,0,0,0|1,0,2]=4 52 B7R0.4 CCCCCC(=N)N CBR01197 [1,0,0,0,0,0|2,0,0]=3 53 B7R0.4 CCCCCC(C)Cl CDS000285 [1,0,0,0,0,0|1,0,1]=3 54 B7R0.4 CCCCNC(=O)C CDS013581 [1,0,0,0,0,0|1,0,0]=2 55 B7R0.4 CCCCNC(=S)N S565970 [1,0,0,0,0,0|2,1,0]=4 56 B7R0.4 CCCCSC(=N)N S500534 [1,0,0,0,0,0|3,0,0]=4 57 B7R0.4 CCCCSC(=N)N S557153 [1,0,0,0,0,0|3,0,0]=4 58 B7R0.4 CCCCSC(C)C S570605 [1,0,0,0,0,0|2,0,1]=4 59 B7R0.4 CCCNC[C@@H](C)O PH016360 [1,0,0,0,0,0|1,0,2]=4 60 B7R0.4 CCCSCC(C)C S547131 [1,0,0,0,0,0|2,0,1]=4 61 B7R0.4 CCO/C=C/C(=O)O CDS016341 [1,0,0,0,0,0|1,0,2]=4 62 B7R0.4 CCOCCC(=N)N PH016244 [1,0,0,0,0,0|3,0,0]=4 63 B7R0.4 CCOCCC(=O)O S448745 [1,0,0,0,0,0|1,0,0]=2 64 B7R0.4 CN(C)CCCCN CDS013751 [1,0,0,0,0,0|3,0,0]=4 65 B7R0.4 CNCCCC(=O)O PH006886 [1,0,0,0,0,0|1,0,0]=2 66 B7R0.4 COCCCC(=O)O CDS021485 [1,0,0,0,0,0|1,0,0]=2 67 B7R0.4 COCCCC(C)O S671169 [1,0,0,0,0,0|1,0,2]=4 68 B7R0.4 CSCCCC(=O)O OTV000795 [1,0,0,0,0,0|1,0,0]=2 69 B7R0.4 CSCCOC(=O)C S375721 [1,0,0,0,0,0|2,0,0]=3 70 B7R0.4 N#CCCCC(=O)O CDS007802 [1,0,0,0,0,0|1,0,1]=3 71 B7R0.4 N#CCSCC(=O)O EME00129 [1,0,0,0,0,0|2,0,1]=4 72 B7R0.4 NC(=O)CCCCO S441481 [1,0,0,0,0,0|2,0,0]=3 73 B7R0.4 NC(=O)COCCO S449792 [1,0,0,0,0,0|3,0,0]=4 74 B7R0.4 NCCNCC(=O)O CDS000144 [1,0,0,0,0,0|2,0,0]=3 75 B7R0.4 NCCOCC(=O)O T160229 [1,0,0,0,0,0|2,0,0]=3 76 B9R0.1 C=C(Br)CCCC(=O)OC T287547 [0,1,0,0,0,0|0,0,2]=3 77 B9R0.1 CC(C)CCOC(=O)CCl S431494 [0,1,0,0,0,0|3,0,0]=4 78 B9R0.1 CC(C)CCOC(=O)CS S570311 [0,1,0,0,0,0|3,0,0]=4 79 B9R0.1 CCC(C)CCCC(C)C S765406 [0,1,0,0,0,0|2,0,1]=4 80 B9R0.1 COC(=O)CSCC(=O)C PH010376 [0,1,0,0,0,0|1,0,1]=3 81 B9R0.5 C(=C/C(=O)CCCC#N)\C T270555 [0,1,0,0,0,0|2,0,1]=4 82 B9R0.5 CCCCC/C(=C/C#N)/C PH007331 [0,1,0,0,0,0|2,0,1]=4 83 B9R0.5 CCCCC/C(=C/CO)/I S326747 [0,1,0,0,0,0|2,0,0]=3 84 B9R0.5 CCCCCC(=O)CCC S411825 [0,1,0,0,0,0|1,0,0]=2 85 B9R0.5 CCCCCC(C)CCC S431648 [0,1,0,0,0,0|2,0,1]=4 86 B9R0.5 CCCCCC(C)CCN PH007332 [0,1,0,0,0,0|2,0,1]=4 87 B9R0.5 CCCCNC(=O)CC#N PH010800 [0,1,0,0,0,0|2,0,1]=4 88 B9R0.5 CCCCNC(=O)CCC EME00389 [0,1,0,0,0,0|2,0,0]=3 89 B9R0.5 CCCCNC(=O)CNC CBR01986 [0,1,0,0,0,0|2,0,0]=3 90 B9R0.5 CCCCNC(=O)NCC S802077 [0,1,0,0,0,0|2,0,0]=3 91 B9R0.5 CCCCNC(=O)OCC S406988 [0,1,0,0,0,0|1,0,0]=2 92 B9R0.5 CCCCOC(C)OCC S240214 [0,1,0,0,0,0|2,0,1]=4 93 B9R0.5 CCNC(=O)NCCCO S804738 [0,1,0,0,0,0|3,0,0]=4 94 B9R0.5 CCNC(=O)NCCOC S804746 [0,1,0,0,0,0|3,0,0]=4 95 B9R0.5 CCOC(=O)CCCCI S677175 [0,1,0,0,0,0|1,0,0]=2 96 B9R0.5 CCOC(=O)CCCCN CDS023812 [0,1,0,0,0,0|1,0,0]=2 97 B9R0.5 CCOC(=O)CCN=C=S CDS000897 [0,1,0,0,0,0|2,0,1]=4 98 B9R0.5 CCOC(=O)NCCCBr PH001320 [0,1,0,0,0,0|2,0,0]=3 99 B9R0.5 [C-]#[N+]CCCC(=O)OCC PH015035 [0,1,0,0,0,0|1,0,1]=3 100 B9R0.8 CCCCC(O)C(C)CC S417467 [0,1,0,0,0,0|2,0,1]=4 101 B9R0.24 CCC(C)C#CC(=O)OC T330019 [0,1,0,0,0,0|0,0,2]=3 102 B9R0.24 CNC(=O)CCC(=O)NC S374857 [0,1,0,0,0,0|2,0,1]=4 103 B9R0.24 COC(=O)CNC(=O)CN R701602 [0,1,0,0,0,0|2,0,1]=4 104 B9R0.34 C=CC[C@@H](C)CC(=O)OC PH008011 [0,1,0,0,0,0|0,0,2]=3 105 B9R0.46 C/C=C/C/C=C/C(=O)OC S765929 [0,1,0,0,0,0|0,0,3]=4 106 B9R0.46 CCCCC#CC(=O)OC PH000094 [0,1,0,0,0,0|0,0,1]=2 107 B9R0.46 CCCCCC/C(=N/O)/C S648302 [0,1,0,0,0,0|3,0,0]=4 108 B9R0.46 CCCCCNC(=O)CCl S627690 [0,1,0,0,0,0|2,0,0]=3 109 B9R0.46 COC(=O)CCCCCBr S125334 [0,1,0,0,0,0|0,0,0]=1 110 B9R0.46 COCCCNC(=O)CCl PH017216 [0,1,0,0,0,0|3,0,0]=4 111 B9R0.47 CCCCCC(=O)C(C)C S357944 [0,1,0,0,0,0|1,0,0]=2 112 B9R0.47 CCCCCC(O)C(C)C S431656 [0,1,0,0,0,0|1,0,2]=4 113 B9R1.1 CCC1CCC(CC1)N CDS002619 [0,0,0,1,0,0|2,0,1]=4 114 B9R1.1 CCC1CCC(CC1)O S504939 [0,0,0,1,0,0|1,0,2]=4 115 B9R1.1 CC[C@H]1CC[C@@H](CC1)O CDS000137 [0,0,0,1,0,0|1,0,2]=4 116 B9R1.1 COC1CC=C(CC1)C T196010 [0,0,0,1,0,0|3,0,0]=4 117 B9R1.1 N#CC1CCC(=O)CC1 CDS023626 [0,0,0,1,0,0|2,0,1]=4 118 B9R1.1 N1CC(CCC1C)CC S361844 [0,0,0,1,0,0|2,0,1]=4 119 B9R1.1 O=C1CCC(CC1)CO CDS017814 [0,0,0,1,0,0|2,0,0]=3 120 B9R1.2 C(=O)C1=CC(CCC1)C S895652 [0,0,0,1,0,0|3,0,0]=4 121 B9R1.2 COC1=CC(=O)CCC1 T288349 [0,0,0,1,0,0|2,0,1]=4 122 B9R1.3 CC1=C(CCCC1=O)Cl S884774 [0,0,0,1,0,0|2,0,1]=4 123 B9R1.3 CC1=C(CCCC1=O)O PH001252 [0,0,0,1,0,0|2,0,1]=4 124 B9R1.3 CC1CCCC(=O)C1C CDS023514 [0,0,0,1,0,0|1,0,0]=2 125 B9R1.3 CC1CCCC(C1C)N PH010573 [0,0,0,1,0,0|2,0,1]=4 126 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [0,0,0,1,0,0|3,0,0]=4 127 B9R1.5 O=C1CCCCCC1=O PH003588 [0,0,0,1,0,0|2,0,0]=3 128 B9R1.7 CCCC1=NNC(=O)C1 PH011118 [0,0,0,1,0,0|2,0,1]=4 129 B9R1.11 CCC(=O)C1=CCCC1 T246662 [0,0,0,1,0,0|1,0,2]=4 130 B9R1.11 CCC(=O)C1CCOC1 CDS024301 [0,0,0,1,0,0|2,0,0]=3 131 B9R1.11 CNC(=O)C1CCCN1 CDS023077 [0,0,0,1,0,0|2,0,0]=3 132 B9R1.11 COC(=O)C1CCCN1 CDS003215 [0,0,0,1,0,0|1,0,0]=2 133 B9R1.11 COC(=O)C1CCCN1 CDS004943 [0,0,0,1,0,0|1,0,0]=2 134 B9R1.11 COC(=O)[C@@H]1CCOC1 PHB00042 [0,0,0,1,0,0|1,0,0]=2 135 B9R1.11 NNC(=O)C1CCCC1 CDS005918 [0,0,0,1,0,0|2,0,0]=3 136 B9R1.11 NNC(=O)C1CCCO1 CDS015210 [0,0,0,1,0,0|3,0,0]=4 137 B9R1.11 O=C(CCl)N1CCCC1 OTV000117 [0,0,0,1,0,0|3,0,0]=4 138 B9R1.49 C=C1CCCC(CC1)C T170666 [0,0,0,1,0,0|2,0,0]=3 139 B9R1.49 CC1CNC(=O)CCN1 CBR01349 [0,0,0,1,0,0|2,0,0]=3 140 B9R1.49 CN1CCNC(=O)CC1 T298867 [0,0,0,1,0,0|3,0,0]=4 141 B9R1.50 BrC1CCCCCCC1 PH011377 [0,0,0,1,0,0|2,0,1]=4 142 B9R1.79 COC(=O)C=C1COC1 SYX00415 [0,0,0,1,0,0|1,0,2]=4 143 B9R1.88 C=CC1CC1C(=O)NC T199583 [0,0,0,1,0,0|1,0,2]=4 144 B9R1.88 C=CC1CC1C(=O)NC T199591 [0,0,0,1,0,0|1,0,2]=4 145 B9R1.89 CNC1CCCCCC1 CBR00882 [0,0,0,1,0,0|2,0,1]=4 146 B9R1.118 CCC1(CCCCC1)O S408468 [0,0,0,1,0,0|1,0,2]=4 147 B9R1.118 CC[N+]1(CCCCC1)C S301434 [0,0,0,1,0,0|3,0,0]=4 148 B6R0.6 C=CCSCCC S357391 [2,0,0,0,0,0|1,0,1]=4 149 B6R0.6 CCCCCSC S357952 [2,0,0,0,0,0|0,1,0]=3 150 B6R0.6 CCCCNC=O S550981 [2,0,0,0,0,0|1,0,0]=3 151 B6R0.6 CCCNCCC R580155 [2,0,0,0,0,0|1,0,1]=4 152 B6R0.6 CCCSCCO S408859 [2,0,0,0,0,0|1,0,1]=4 153 B6R0.6 CCSCCCO PH017932 [2,0,0,0,0,0|1,0,1]=4 154 B6R0.6 COCCCC=O CDS022820 [2,0,0,0,0,0|1,0,0]=3 155 B6R0.6 COCCNC=O PH007296 [2,0,0,0,0,0|2,0,0]=4 156 B6R0.6 [C-]#[N+]CCCOC PH015420 [2,0,0,0,0,0|1,0,1]=4 157 B6R0.1 CCC(=O)COC CDS024044 [2,0,0,0,0,0|2,0,0]=4 158 B6R0.1 CCOC(=O)NC PH010865 [2,0,0,0,0,0|2,0,0]=4 159 B6R0.1 CCSC(=O)CC CDS001498 [2,0,0,0,0,0|2,0,0]=4 160 B6R0.1 CNCC(=O)NC CBR00235 [2,0,0,0,0,0|2,0,0]=4 161 B6R0.1 CNCC(=O)OC PH006931 [2,0,0,0,0,0|1,0,0]=3 162 B6R0.1 [Li]OC(=O)CCC S813958 [2,0,0,0,0,0|1,0,0]=3 163 B6R0.4 CC(=O)NCCCl CDS001220 [2,0,0,0,0,0|2,0,0]=4 164 B6R0.4 CC(=O)OCCS S363049 [2,0,0,0,0,0|2,0,0]=4 165 B6R0.4 CCC#CC(=O)C CDS000006 [2,0,0,0,0,0|0,0,2]=4 166 B6R0.4 CCCC=C(C)C S419117 [2,0,0,0,0,0|1,0,1]=4 167 B6R0.4 CCCCC(=N)N PH017352 [2,0,0,0,0,0|2,0,0]=4 168 B6R0.4 CCCCC(=S)N PH000512 [2,0,0,0,0,0|1,1,0]=4 169 B6R0.4 CCCSC(=O)C CDS000298 [2,0,0,0,0,0|1,0,0]=3 170 B6R0.4 CCNCC(=O)N S877379 [2,0,0,0,0,0|2,0,0]=4 171 B6R0.4 CCNCC(=O)N S986194 [2,0,0,0,0,0|2,0,0]=4 172 B6R0.4 CCSCC(=O)C S614262 [2,0,0,0,0,0|1,0,0]=3 173 B6R0.4 CNCCC(=O)O CDS013939 [2,0,0,0,0,0|1,0,0]=3 174 B6R0.4 CSCCC(=O)Cl CDS000414 [2,0,0,0,0,0|2,0,0]=4 175 B6R0.4 N#CCCC(=O)O CDS009069 [2,0,0,0,0,0|1,0,1]=4 176 B6R0.4 NC(=O)CCCCl OTV000845 [2,0,0,0,0,0|2,0,0]=4 177 B6R0.4 O=C(O)CCCS CDS004545 [2,0,0,0,0,0|1,0,0]=3 178 B8R0.1 C/C=C\C(O)CCCC S364290 [1,1,0,0,0,0|1,0,0]=3 179 B8R0.4 C#CCCCCC=CC T304468 [1,1,0,0,0,0|1,0,1]=4 180 B8R0.4 C(=C/CCCCCO)\C T264652 [1,1,0,0,0,0|1,0,0]=3 181 B8R0.4 CC#CCCCCCO T264709 [1,1,0,0,0,0|1,0,1]=4 182 B8R0.4 CCCCCCCSC S570729 [1,1,0,0,0,0|0,1,1]=4 183 B8R0.4 CCCCCSCCO S357928 [1,1,0,0,0,0|2,0,0]=4 184 B8R0.4 CCCCNCCCC S367869 [1,1,0,0,0,0|1,0,1]=4 185 B8R0.4 CCCCNCCCC S503894 [1,1,0,0,0,0|1,0,1]=4 186 B8R0.4 CCCCNCCCC S566152 [1,1,0,0,0,0|1,0,1]=4 187 B8R0.4 CCNCCCCCO PH007898 [1,1,0,0,0,0|2,0,0]=4 188 B8R0.4 COCCCNCCO OTV000453 [1,1,0,0,0,0|1,0,1]=4 189 B8R0.4 CSCCCCCCO S931667 [1,1,0,0,0,0|0,1,1]=4 190 B8R0.4 CSCCCCCSC S375896 [1,1,0,0,0,0|0,1,1]=4 191 B8R0.4 [NH2+](CCCC)CCCC S348880 [1,1,0,0,0,0|1,0,1]=4 192 B8R0.7 CC(=CCCCCBr)C PH009497 [1,1,0,0,0,0|2,0,0]=4 193 B8R0.7 CCCCCCC(C)C S430935 [1,1,0,0,0,0|1,0,1]=4 194 B8R0.7 CCCCCCC(C)Cl S564516 [1,1,0,0,0,0|1,0,1]=4 195 B8R0.3 CCCC(O)C(=O)CC PH008572 [1,1,0,0,0,0|1,0,0]=3 196 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [1,1,0,0,0,0|0,0,0]=2 197 B8R0.8 CCCCC(=O)N(C)C S939811 [1,1,0,0,0,0|1,0,0]=3 198 B8R0.8 CN(C)C(=O)CCCN CBR00927 [1,1,0,0,0,0|2,0,0]=4 199 B8R0.8 COCCC(=O)C(C)C CDS024032 [1,1,0,0,0,0|2,0,0]=4 200 B8R0.9 COC(=O)CNC(=O)C S785687 [1,1,0,0,0,0|1,0,1]=4 201 B8R0.19 CCC(C)NC(=O)NC S724750 [1,1,0,0,0,0|2,0,0]=4 202 B8R0.25 CCCCS(=O)(=O)CC S775738 [1,1,0,0,0,0|2,0,0]=4 203 B8R0.5 CCCC(=O)CC(=O)C S839566 [1,1,0,0,0,0|0,0,1]=3 204 B8R0.5 CCCC(N)CC(=O)O BBO000362 [1,1,0,0,0,0|0,0,0]=2 205 B8R0.5 CCOC(=O)CC(=O)C S813079 [1,1,0,0,0,0|1,0,1]=4 206 B8R0.21 CCCCCC(C)(C)O S431567 [1,1,0,0,0,0|0,0,2]=4 207 B8R0.21 CCCCCS(=O)(=O)O PH018433 [1,1,0,0,0,0|1,0,0]=3 208 B8R0.21 CCCCC[Si](C)(Cl)Cl S584622 [1,1,0,0,0,0|1,1,0]=4 209 B8R0.21 CCCCNS(=O)(=O)O R159344 [1,1,0,0,0,0|2,0,0]=4 210 B8R0.21 CCCCOS(=O)(=O)C CDS014297 [1,1,0,0,0,0|2,0,0]=4 211 B8R0.28 C=C(C)CCOC(=O)C S881171 [1,1,0,0,0,0|1,0,1]=4 212 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [1,1,0,0,0,0|1,0,1]=4 213 B8R0.28 CC(=O)CCCC(=O)N PH008391 [1,1,0,0,0,0|1,0,1]=4 214 B8R0.28 CC(=O)CCCC(C)C CDS000306 [1,1,0,0,0,0|0,0,0]=2 215 B8R0.28 CC(=O)CCCN(C)C PH014778 [1,1,0,0,0,0|1,0,0]=3 216 B8R0.28 CC(=O)CCC[N+](=O)[O-] S885983 [1,1,0,0,0,0|2,0,0]=4 217 B8R0.28 CC(=O)CCOC(=O)C PH003361 [1,1,0,0,0,0|1,0,1]=4 218 B8R0.28 CC(=O)COCC(=O)C S38912 [1,1,0,0,0,0|1,0,1]=4 219 B8R0.28 CC(=O)CSCC(C)C EME00074 [1,1,0,0,0,0|1,0,0]=3 220 B8R0.28 CC(=O)OCCN(C)C PH011981 [1,1,0,0,0,0|2,0,0]=4 221 B8R0.28 CC(C)CCCC(=O)O CDS003381 [1,1,0,0,0,0|0,0,0]=2 222 B8R0.28 CC(C)COCC(=O)O CDS014100 [1,1,0,0,0,0|1,0,0]=3 223 B8R0.28 CC(C)NCCC(=O)N CDS021106 [1,1,0,0,0,0|2,0,0]=4 224 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [1,1,0,0,0,0|1,0,1]=4 225 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [1,1,0,0,0,0|1,0,1]=4 226 B10R0.3 CCOC(=O)CCCC(=O)O PH011452 [0,2,0,0,0,0|1,0,1]=4 227 B10R0.3 CCOC(=O)CCCN(C)C PH002341 [0,2,0,0,0,0|1,0,0]=3 228 B10R0.3 CCOC(=O)CCC[N+](=O)[O-] PH017280 [0,2,0,0,0,0|2,0,0]=4 229 B10R0.3 CCOC(=O)COCC(C)C T332593 [0,2,0,0,0,0|1,0,0]=3 230 B10R0.57 COC(=O)[C@@H](N)CCC(=O)N CDS003704 [0,2,0,0,0,0|1,0,1]=4 231 B10R0.60 CNC(=O)CCNC(C)(C)C PH012675 [0,2,0,0,0,0|2,0,0]=4 232 B10R0.60 COC(=O)CCN[N+](C)(C)C S196320 [0,2,0,0,0,0|2,0,0]=4 233 B10R0.98 CC(C)CCOC(=O)C(C)O PH011490 [0,2,0,0,0,0|2,0,0]=4 234 B10R0.1 CCCCCOC(=O)CC#N S549703 [0,2,0,0,0,0|1,0,1]=4 235 B10R0.1 CCCNCCC(=O)OCC OTV000022 [0,2,0,0,0,0|0,0,0]=2 236 B10R0.1 CCOC(=O)CCC/C=N/O T240745 [0,2,0,0,0,0|1,0,1]=4 237 B10R0.2 CCCC(N)CC(=O)OCC CBR01547 [0,2,0,0,0,0|0,0,0]=2 238 B10R0.2 CCOC(=O)CC(=S)OCC S664936 [0,2,0,0,0,0|1,0,1]=4 239 B10R0.2 CCOC(=O)CC(O)COC S877271 [0,2,0,0,0,0|1,0,0]=3 240 B10R0.6 CCCCCC(=O)C=C(C)C T270466 [0,2,0,0,0,0|1,0,0]=3 241 B10R0.6 CCCCNC(=O)CC(=O)C R466115 [0,2,0,0,0,0|2,0,0]=4 242 B10R0.83 CCCCNC(=O)C(Br)CC PH015166 [0,2,0,0,0,0|2,0,0]=4 243 B10R0.83 COC(=O)C(Br)CCCCBr S943185 [0,2,0,0,0,0|0,0,0]=2 244 B10R0.91 C=CCNC(=O)NCCCC S607363 [0,2,0,0,0,0|2,0,0]=4 245 B10R0.91 CCCCNC(=O)CNCC PH014734 [0,2,0,0,0,0|2,0,0]=4 246 B10R0.91 CCCCNC(=O)OCCI PH005343 [0,2,0,0,0,0|1,0,0]=3 247 B10R0.91 CCCCOC(=O)CCCN T160474 [0,2,0,0,0,0|2,0,0]=4 248 B10R0.156 CCCCCS(=O)(=O)CCCl R395382 [0,2,0,0,0,0|2,0,0]=4 249 B10R0.46 COC(=O)CC(Br)C(=O)OC PH007961 [0,2,0,0,0,0|1,0,1]=4 250 B10R0.46 COC(=O)CC(N)C(=O)OC S787213 [0,2,0,0,0,0|1,0,1]=4 251 B10R0.46 COC(=O)CC(O)C(=O)OC S379239 [0,2,0,0,0,0|1,0,1]=4 252 B10R0.18 C=CCCC(=O)CC(=O)OC T272175 [0,2,0,0,0,0|0,0,2]=4 253 B10R0.55 C(=C/C(=O)OC)\CCC(=C)C T252778 [0,2,0,0,0,0|0,0,2]=4 254 B10R0.55 COC(=O)CCCNC(=N)N S784184 [0,2,0,0,0,0|1,0,1]=4 255 B10R0.55 COC(=O)CNCCN(C)C CDS023468 [0,2,0,0,0,0|1,0,0]=3 256 B10R0.74 CCCCCC#CC(=O)CC S128325 [0,2,0,0,0,0|1,0,0]=3 257 B10R0.74 CCCCCCCC(=O)CC S544043 [0,2,0,0,0,0|1,0,0]=3 258 B10R0.74 CCCCCCCC(=O)NO CDS000528 [0,2,0,0,0,0|2,0,0]=4 259 B10R0.74 CCCCCCCC(=O)N[O-] S756199 [0,2,0,0,0,0|2,0,0]=4 260 B10R0.74 CCCCCCNC(=O)NC S892793 [0,2,0,0,0,0|1,0,0]=3 261 B10R0.74 CCCCCCOC(=O)CCl OTV000847 [0,2,0,0,0,0|2,0,0]=4 262 B10R0.75 CCCCCCC(=O)C(C)C S350575 [0,2,0,0,0,0|1,0,0]=3 263 B10R0.75 CCOCCOC(=O)C(C)C R278068 [0,2,0,0,0,0|2,0,0]=4 264 B8R1.2 COC1CC=CCC1 PH007914 [1,0,0,1,0,0|2,0,0]=4 265 B8R1.2 COC1CCCNC1 CDS007978 [1,0,0,1,0,0|1,0,1]=4 266 B8R1.2 OCC1CCCOC1 CDS015486 [1,0,0,1,0,0|1,0,1]=4 267 B8R1.8 CCCC1C=CCC1 R289795 [1,0,0,1,0,0|1,0,1]=4 268 B8R1.8 CCNC1CCCC1 CBR00868 [1,0,0,1,0,0|2,0,0]=4 269 B8R1.8 CNCC1CCOC1 CBR01975 [1,0,0,1,0,0|1,0,1]=4 270 B8R1.22 CC1CCCCCO1 T168866 [1,0,0,1,0,0|2,0,0]=4 271 B8R1.49 C1=CCOCCCC1 T177512 [1,0,0,1,0,0|2,0,0]=4 272 B8R1.1 CCC1CNC(=O)C1 CBR00057 [1,0,0,1,0,0|1,0,0]=3 273 B8R1.1 CCC1COC(=O)N1 CBR02121 [1,0,0,1,0,0|1,0,0]=3 274 B8R1.1 O=C1CC(CN1)CO CDS002555 [1,0,0,1,0,0|2,0,0]=4 275 B8R1.1 O=C1OCC(O1)CCl S416657 [1,0,0,1,0,0|2,0,0]=4 276 B8R1.3 NC1CCC(=O)CC1 CDS009700 [1,0,0,1,0,0|2,0,0]=4 277 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [1,0,0,1,0,0|2,0,0]=4 278 B8R1.3 O=C1CCC(CC1)O T292184 [1,0,0,1,0,0|2,0,0]=4 279 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [1,0,0,1,0,0|2,0,0]=4 280 B8R1.38 COC(=O)C1CCC1 S851957 [1,0,0,1,0,0|0,0,0]=2 281 B8R1.38 COC(=O)C1CNC1 CDS005119 [1,0,0,1,0,0|1,0,0]=3 282 B8R1.38 NNC(=O)C1CCC1 CBR00212 [1,0,0,1,0,0|2,0,0]=4 283 B8R1.40 CO/C(=N/C1CC1)/C T199370 [1,0,0,1,0,0|2,0,0]=4 284 B8R1.83 COC(=O)C1CC1C EME00059 [1,0,0,1,0,0|0,0,0]=2 285 B8R1.4 CC1=CCCC(=O)C1 PH000095 [1,0,0,1,0,0|0,0,2]=4 286 B8R1.4 CC1CCCC(C1)N CDS007614 [1,0,0,1,0,0|1,0,1]=4 287 B8R1.4 CC1CCCC(C1)S CDS023316 [1,0,0,1,0,0|0,1,1]=4 288 B8R1.4 CC1CCOS(=O)O1 S359173 [1,0,0,1,0,0|2,0,0]=4 289 B8R1.4 N1C(CCCC1C)C S379425 [1,0,0,1,0,0|1,0,1]=4 290 B8R1.4 N1C(CCCC1C)C S379727 [1,0,0,1,0,0|1,0,1]=4 291 B8R1.4 NC1CCNC(=O)C1 CDS024233 [1,0,0,1,0,0|2,0,0]=4 292 B8R1.7 CC(C)C1CCCC1 R289671 [1,0,0,1,0,0|1,0,1]=4 293 B8R1.7 NC(=O)C1CCCC1 EME00440 [1,0,0,1,0,0|1,0,0]=3 294 B8R1.7 NC(=O)C1CCCN1 CDS008010 [1,0,0,1,0,0|2,0,0]=4 295 B8R1.7 O=C(O)C1CCNC1 CDS007406 [1,0,0,1,0,0|1,0,0]=3 296 B8R1.7 O=C(O)[C@@H]1CSCN1 PH000111 [1,0,0,1,0,0|2,0,0]=4 297 B8R1.19 CC1CCCS1(=O)=O S566659 [1,0,0,1,0,0|1,0,1]=4 298 B8R1.34 O=C(O)C=C1CCC1 T165123 [1,0,0,1,0,0|0,0,2]=4 299 B8R1.34 O=C(O)CC1CNC1 PHB00031 [1,0,0,1,0,0|1,0,0]=3 300 B8R1.35 O=C(O)/C=C\C1CC1 PH008009 [1,0,0,1,0,0|0,0,2]=4 301 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [1,0,0,1,0,0|1,0,0]=3 302 B8R1.72 C[N+]1(CCCCC1)C S347310 [1,0,0,1,0,0|2,0,0]=4 303 B8R1.72 C[Si]1(CCCCC1)C S584983 [1,0,0,1,0,0|1,1,0]=4 304 B10R1.13 CC(C)N1CCC(=O)CC1 S563617 [0,1,0,1,0,0|2,0,0]=4 305 B10R1.13 CC(C)[C@@H]1CCC(=O)OC1 T295736 [0,1,0,1,0,0|0,0,0]=2 306 B10R1.14 CCC(=O)N1CCC(C1)O CDS024255 [0,1,0,1,0,0|2,0,0]=4 307 B10R1.14 COC(=O)C1CCC(=O)C1 SYX00133 [0,1,0,1,0,0|0,0,1]=3 308 B10R1.14 COC(=O)[C@@H]1C[C@@H](CN1)F OMC00007 [0,1,0,1,0,0|1,0,0]=3 309 B10R1.277 CC1CCCC(=O)CC1=O T271306 [0,1,0,1,0,0|1,0,1]=4 310 B10R1.408 COC(=O)[C@@H]1C[C@@H]1C(=O)O PH009688 [0,1,0,1,0,0|1,0,1]=4 311 B10R1.10 CCCC1CCCC(=O)O1 CDS001273 [0,1,0,1,0,0|2,0,0]=4 312 B10R1.11 CCOC(=O)C1=CCCC1 S942871 [0,1,0,1,0,0|0,0,2]=4 313 B10R1.21 CCCCCC1=NCCS1 PH008239 [0,1,0,1,0,0|1,1,0]=4 314 B10R1.29 CCCCN1CCCC1=O S434221 [0,1,0,1,0,0|2,0,0]=4 315 B10R1.78 O=C1C=CCCCCCC1 L169854 [0,1,0,1,0,0|1,0,0]=3 316 B10R1.138 CNCC(=O)NCC1CC1 PH017398 [0,1,0,1,0,0|2,0,0]=4 317 B10R1.7 C=C1CCCCCCC1O T181676 [0,1,0,1,0,0|2,0,0]=4 318 B10R1.7 C=C1CCCCCCC1O T232742 [0,1,0,1,0,0|2,0,0]=4 319 B10R1.7 CC1CCCCCCC1=O S53075 [0,1,0,1,0,0|1,0,0]=3 320 B10R1.15 CCC(=O)C1CCCNC1 CBR01650 [0,1,0,1,0,0|1,0,0]=3 321 B10R1.15 CCC(=O)N1CCNCC1 CDS004028 [0,1,0,1,0,0|2,0,0]=4 322 B10R1.15 CNC(=O)C1CCCNC1 CBR00913 [0,1,0,1,0,0|1,0,0]=3 323 B10R1.15 CNC(=O)C1CCCNC1 CDS017102 [0,1,0,1,0,0|1,0,0]=3 324 B10R1.15 CNC(=O)N1CCCCC1 S379557 [0,1,0,1,0,0|1,0,0]=3 325 B10R1.15 CNC(=S)N1CCCCC1 TMT00166 [0,1,0,1,0,0|1,1,0]=4 326 B10R1.15 COC(=O)C1CC=CCC1 EME00035 [0,1,0,1,0,0|0,0,1]=3 327 B10R1.15 COC(=O)C1CNCCO1 CDS024237 [0,1,0,1,0,0|1,0,0]=3 328 B10R1.15 COC(=O)N1CCNCC1 CDS013607 [0,1,0,1,0,0|1,0,0]=3 329 B10R1.15 COC(=O)[C@@H]1CCCNC1 CDS019515 [0,1,0,1,0,0|0,0,0]=2 330 B10R1.15 NCC(=O)N1CCCCC1 CDS002437 [0,1,0,1,0,0|2,0,0]=4 331 B10R1.15 NNC(=O)C1CCCCC1 R703435 [0,1,0,1,0,0|2,0,0]=4 332 B10R1.15 O=C(CBr)N1CCCCC1 CBR00242 [0,1,0,1,0,0|2,0,0]=4 333 B10R1.15 O=C(CI)N1CCCCC1 PH006191 [0,1,0,1,0,0|2,0,0]=4 334 B10R1.94 CCCC1=C(C(=O)CC1)Br PH015992 [0,1,0,1,0,0|2,0,0]=4 335 B10R1.94 CCCC1=C(C(=O)CC1)O PH008317 [0,1,0,1,0,0|2,0,0]=4 336 B10R1.176 CCC1CCC(=O)C(=O)C1 PH008686 [0,1,0,1,0,0|1,0,0]=3 337 B10R1.182 COC(=O)C(N)C1COC1 SYX00444 [0,1,0,1,0,0|1,0,0]=3 338 B10R1.275 CN1CCCC[C@@H](C1=O)N CDS014105 [0,1,0,1,0,0|1,0,0]=3 339 B10R1.275 O=C1C(CCCCC1Br)Br S330213 [0,1,0,1,0,0|2,0,0]=4 340 B10R1.332 CN1CCC(=O)CCC1=O PH018619 [0,1,0,1,0,0|1,0,1]=4 341 B10R1.411 COC(=O)C1(CCCC1)N PH010854 [0,1,0,1,0,0|0,0,0]=2 342 B10R1.71 O=C1CCCCC(=O)CC1 S879320 [0,1,0,1,0,0|1,0,1]=4 343 B10R1.27 COC(=O)CC1CCNC1 CBR02412 [0,1,0,1,0,0|0,0,0]=2 344 B10R1.27 NNC(=O)CN1CCCC1 CBR01278 [0,1,0,1,0,0|2,0,0]=4 345 B10R1.27 NNC(=O)CN1CCCC1 PH017245 [0,1,0,1,0,0|2,0,0]=4 346 B10R1.131 CCCC1OC(=O)C(O1)C S397873 [0,1,0,1,0,0|2,0,0]=4 347 B10R1.131 CNCC1CC(=O)N(C1)C CBR01734 [0,1,0,1,0,0|2,0,0]=4 348 B10R1.149 COC(=O)C1CCOC1=O T260215 [0,1,0,1,0,0|1,0,1]=4 349 B10R1.149 COC(=O)[C@@H]1CCC[C@@H]1N BBO000403 [0,1,0,1,0,0|0,0,0]=2 350 B10R1.162 COC1=NC(CCCC1)C PH007837 [0,1,0,1,0,0|1,0,0]=3 351 B10R1.1 CCOC1CCC(=O)CC1 MNO000113 [0,1,0,1,0,0|1,0,0]=3 352 B10R1.2 CC1CCC/C(=C\O)/C1=O T219460 [0,1,0,1,0,0|2,0,0]=4 353 B10R1.16 C=CCCC1CCC(=O)C1 T221252 [0,1,0,1,0,0|1,0,1]=4 354 B10R1.23 CC(O)C(=O)N1CCCC1 PH010531 [0,1,0,1,0,0|2,0,0]=4 355 B10R1.23 CN(C)C(=O)C1CCCN1 CDS012608 [0,1,0,1,0,0|2,0,0]=4 356 B10R2.178 O=C1C=CC2CCC1C2 T188239 [0,0,0,2,0,0|1,0,1]=4 357 B10R2.178 O=C1NCC2CCC1C2 T298905 [0,0,0,2,0,0|1,0,0]=3 358 B10R2.61 O=C1CC2CCCC1C2 T289124 [0,0,0,2,0,0|1,0,0]=3 359 B10R2.65 CC12CC1CCCC2=O T180947 [0,0,0,2,0,0|1,0,0]=3 360 B10R2.179 CC12CCCC(=O)C1C2 T179531 [0,0,0,2,0,0|1,0,0]=3 361 B10R2.32 BrC1=C2CCCC2CC1 T219266 [0,0,0,2,0,0|2,0,0]=4 362 B10R2.32 [C@@H]12CCC[C@@H]1C(=O)CC2 T298077 [0,0,0,2,0,0|1,0,0]=3 363 B10R2.37 [C@@H]12C=CC(=O)CC[C@@H]1C2 T169374 [0,0,0,2,0,0|1,0,1]=4 364 B10R2.37 [C@@H]12CCC(=O)CC[C@@H]1C2 T181390 [0,0,0,2,0,0|1,0,0]=3 365 B10R2.320 O=C1NC2C1CCCC2 T281948 [0,0,0,2,0,0|1,0,0]=3