0 B8R0.4 C#CCCCCC=CC T304468 [0,0,0,0,0,0|1,0,3]=4 1 B8R0.4 C#CCCCCCCO SYX00205 [0,0,0,0,0,0|2,0,1]=3 2 B8R0.4 C(=C/CCCCCO)\C T264652 [0,0,0,0,0,0|2,0,1]=3 3 B8R0.4 C(=O)NCCOCCO S405213 [0,0,0,0,0,0|3,0,0]=3 4 B8R0.4 CC#CCCCCCO T264709 [0,0,0,0,0,0|0,0,4]=4 5 B8R0.4 CCCCCCCSC S570729 [0,0,0,0,0,0|2,0,0]=2 6 B8R0.4 CCCCCCC[Hg]Cl S572500 [0,0,0,0,0,0|2,0,0]=2 7 B8R0.4 CCCCCSCCO S357928 [0,0,0,0,0,0|1,0,2]=3 8 B8R0.4 CCCCNCCC#N S399493 [0,0,0,0,0,0|2,0,1]=3 9 B8R0.4 CCCCNCCCC S367869 [0,0,0,0,0,0|2,0,1]=3 10 B8R0.4 CCCCNCCCC S503894 [0,0,0,0,0,0|2,0,1]=3 11 B8R0.4 CCCCNCCCC S566152 [0,0,0,0,0,0|2,0,1]=3 12 B8R0.4 CCNCCCCCO PH007898 [0,0,0,0,0,0|1,0,2]=3 13 B8R0.4 COCCCNCCO OTV000453 [0,0,0,0,0,0|2,0,2]=4 14 B8R0.4 CSCCCCCCO S931667 [0,0,0,0,0,0|1,0,2]=3 15 B8R0.4 CSCCCCCSC S375896 [0,0,0,0,0,0|3,0,0]=3 16 B8R0.4 NCCCOCCCN PH000107 [0,0,0,0,0,0|3,0,1]=4 17 B8R0.4 OCCCNCCCO PH010217 [0,0,0,0,0,0|2,0,2]=4 18 B8R0.4 [NH2+](CCCC)CCCC S348880 [0,0,0,0,0,0|2,0,1]=3 19 B7R0.1 C(=O)NCCCOC S363286 [1,0,0,0,0,0|2,0,0]=3 20 B7R0.1 C/C=C\CCCCO S310700 [1,0,0,0,0,0|0,0,3]=4 21 B7R0.1 C=CCCCCCO S303445 [1,0,0,0,0,0|1,0,1]=3 22 B7R0.1 CCCCCC[Hg]Cl S572519 [1,0,0,0,0,0|2,0,0]=3 23 B7R0.1 CCCCCON=O CDS000385 [1,0,0,0,0,0|2,0,0]=3 24 B7R0.1 CCCCSCCC S367192 [1,0,0,0,0,0|1,0,1]=3 25 B7R0.1 CCCCSCCO S527408 [1,0,0,0,0,0|1,0,1]=3 26 B7R0.1 CCCNCCC#N PH017151 [1,0,0,0,0,0|2,0,1]=4 27 B7R0.1 CCCOCCCN CDS000217 [1,0,0,0,0,0|2,0,0]=3 28 B7R0.1 CCOCCCNN PH019429 [1,0,0,0,0,0|3,0,0]=4 29 B7R0.1 CCSCCSCC S347876 [1,0,0,0,0,0|2,0,1]=4 30 B7R0.1 CNCCCCCO PH007838 [1,0,0,0,0,0|1,0,1]=3 31 B7R0.1 CNCCNCCO S522449 [1,0,0,0,0,0|2,0,1]=4 32 B7R0.1 COCCCCCO PH003271 [1,0,0,0,0,0|1,0,1]=3 33 B7R0.1 COCCOCCN CDS022898 [1,0,0,0,0,0|3,0,0]=4 34 B7R0.1 COCCSCCO PH010752 [1,0,0,0,0,0|2,0,1]=4 35 B7R0.1 N#CCCCCCN PH014777 [1,0,0,0,0,0|2,0,1]=4 36 B7R0.1 NCCCNCCO S446831 [1,0,0,0,0,0|2,0,1]=4 37 B7R0.1 NCCNCCCO CDS000635 [1,0,0,0,0,0|2,0,1]=4 38 B7R0.1 OCCCNCCO S408409 [1,0,0,0,0,0|2,0,1]=4 39 B9R0.2 C=C(Cl)CNCCCOC PH008765 [0,1,0,0,0,0|3,0,0]=4 40 B9R0.2 CC(C)CNCCCC#N PH014510 [0,1,0,0,0,0|2,0,1]=4 41 B9R0.2 CCCC/C=C/CC(=O)O CDS000466 [0,1,0,0,0,0|0,0,2]=3 42 B9R0.2 CCCCCCCC(C)Br S438758 [0,1,0,0,0,0|1,0,1]=3 43 B9R0.2 CCCNOCCC(=O)C S581321 [0,1,0,0,0,0|2,0,0]=3 44 B9R0.2 COCCCCCC(=O)O CBR00492 [0,1,0,0,0,0|1,0,0]=2 45 B9R0.5 C=CCC(O)CCCCC S417475 [0,1,0,0,0,0|1,0,0]=2 46 B9R0.5 CCCCCC(=O)CCC S411825 [0,1,0,0,0,0|1,0,2]=4 47 B9R0.5 CCCCCC(C)CCC S431648 [0,1,0,0,0,0|1,0,1]=3 48 B9R0.5 CCCCCC(C)CCN PH007332 [0,1,0,0,0,0|1,0,1]=3 49 B9R0.18 CCCCC(C)OCC#N S240389 [0,1,0,0,0,0|2,0,1]=4 50 B9R0.45 C#CCCC#CCCCC CDS000098 [0,1,0,0,0,0|1,0,2]=4 51 B9R0.45 C(=O)NCCCCNC=O S11631 [0,1,0,0,0,0|2,0,1]=4 52 B9R0.45 CCCCCCC#CCBr PH009441 [0,1,0,0,0,0|1,0,2]=4 53 B9R0.45 CCCCCCCCNC CDS003222 [0,1,0,0,0,0|1,0,1]=3 54 B9R0.45 CCCCCCCCON PH014161 [0,1,0,0,0,0|0,0,2]=3 55 B9R0.45 CCCCCCCC[Hg]Cl S572551 [0,1,0,0,0,0|1,0,1]=3 56 B9R0.45 CCCCCCCN=C=S PH011071 [0,1,0,0,0,0|0,1,1]=3 57 B9R0.45 CCCCCCOCC#N S240370 [0,1,0,0,0,0|1,0,1]=3 58 B9R0.45 CCCCCCSCCO S362344 [0,1,0,0,0,0|0,0,2]=3 59 B9R0.45 CCCCCNCCC#N PH011475 [0,1,0,0,0,0|1,0,1]=3 60 B9R0.45 CCCCCNCCCC OTV000733 [0,1,0,0,0,0|1,0,1]=3 61 B9R0.45 CCCCNCCCCO PH011467 [0,1,0,0,0,0|0,0,2]=3 62 B9R0.45 CCCSCCSCCC S347841 [0,1,0,0,0,0|2,0,1]=4 63 B9R0.45 CCSCCCCSCC S347833 [0,1,0,0,0,0|2,0,1]=4 64 B9R0.45 CSCCCCCCSC S347825 [0,1,0,0,0,0|2,0,0]=3 65 B9R0.45 N#CCCCCCCC=O PH008272 [0,1,0,0,0,0|0,0,1]=2 66 B9R0.46 CCCCCC/C(=N/O)/C S648302 [0,1,0,0,0,0|1,0,2]=4 67 B9R0.46 CCCCCC[C@@H](C)CBr PH007998 [0,1,0,0,0,0|1,0,1]=3 68 B9R0.46 CCCCOCC(O)CCl R345563 [0,1,0,0,0,0|2,0,1]=4 69 B9R0.46 CCCCOCC(O)CO PH010017 [0,1,0,0,0,0|1,0,2]=4 70 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [0,0,0,1,0,0|2,0,0]=3 71 B9R1.5 O=C1CCCCCC1=O PH003588 [0,0,0,1,0,0|1,0,1]=3 72 B9R1.5 O[C@@H]1CCCCC[C@H]1O S435201 [0,0,0,1,0,0|1,0,2]=4 73 B9R1.8 BrCCC1CCCCN1 CBR00714 [0,0,0,1,0,0|2,0,1]=4 74 B9R1.8 C=CCC1COCCO1 PH007722 [0,0,0,1,0,0|3,0,0]=4 75 B9R1.8 CCCC1COCCN1 CBR00294 [0,0,0,1,0,0|2,0,1]=4 76 B9R1.8 CCCC1NCCCS1 T149691 [0,0,0,1,0,0|1,1,1]=4 77 B9R1.8 CCOC1CCCCO1 S359033 [0,0,0,1,0,0|1,0,2]=4 78 B9R1.8 CNCC1CCCCO1 CDS005693 [0,0,0,1,0,0|1,0,2]=4 79 B9R1.8 CNCC1CCOCC1 CDS009689 [0,0,0,1,0,0|3,0,0]=4 80 B9R1.8 COCC1CCCCN1 CDS005671 [0,0,0,1,0,0|2,0,1]=4 81 B9R1.8 ClCCN1CCCCC1 PH010519 [0,0,0,1,0,0|2,0,1]=4 82 B9R1.8 N#CCN1CCCCC1 S409871 [0,0,0,1,0,0|2,0,1]=4 83 B9R1.8 N1CCC(CC1)CCC S409944 [0,0,0,1,0,0|2,0,1]=4 84 B9R1.8 NCCC1CCCCC1 CDS013643 [0,0,0,1,0,0|1,0,1]=3 85 B9R1.8 NCCC1CCCOC1 CDS009278 [0,0,0,1,0,0|2,0,1]=4 86 B9R1.8 NCCC1CCOCC1 CDS006180 [0,0,0,1,0,0|2,0,1]=4 87 B9R1.8 OCCC1CCCCO1 T177393 [0,0,0,1,0,0|1,0,2]=4 88 B9R1.12 C=CCCN1CCCC1 S342858 [0,0,0,1,0,0|2,0,0]=3 89 B9R1.12 CCCCC1OCCO1 T330108 [0,0,0,1,0,0|1,0,2]=4 90 B9R1.12 CCCNC1CCCC1 CBR00869 [0,0,0,1,0,0|2,0,1]=4 91 B9R1.12 NCCCC1CCCC1 CBR01730 [0,0,0,1,0,0|1,0,1]=3 92 B9R1.12 NCCCC1CCOC1 T325317 [0,0,0,1,0,0|2,0,1]=4 93 B9R1.12 NCCCN1CCCC1 CDS003189 [0,0,0,1,0,0|2,0,1]=4 94 B9R1.12 NNCCN1CCCC1 PH017235 [0,0,0,1,0,0|3,0,0]=4 95 B9R1.12 O=C=NCC1CCCO1 CDS023181 [0,0,0,1,0,0|2,0,1]=4 96 B9R1.12 O=CCCC1CCCC1 CDS023037 [0,0,0,1,0,0|0,0,0]=1 97 B9R1.14 CCN1CCCC1CCl CBR01539 [0,0,0,1,0,0|2,0,1]=4 98 B9R1.14 CCN1CCC[C@H]1CO CBR02172 [0,0,0,1,0,0|1,0,2]=4 99 B9R1.15 C(=O)C1CC=CCC1C S430153 [0,0,0,1,0,0|0,0,2]=3 100 B9R1.15 CC[C@@H]1CNCCN1C PH018883 [0,0,0,1,0,0|3,0,0]=4 101 B9R1.15 CC\1CCCC/C1=N\O PH001354 [0,0,0,1,0,0|1,0,2]=4 102 B9R1.15 CN1CCCCC1CBr CBR01705 [0,0,0,1,0,0|2,0,1]=4 103 B9R1.15 CN1CCCCC1CCl CBR00922 [0,0,0,1,0,0|2,0,1]=4 104 B9R1.15 CN[C@@H]1CCCC[C@H]1O BBO000382 [0,0,0,1,0,0|1,0,2]=4 105 B9R1.15 COC1CCCC=C1Br T261521 [0,0,0,1,0,0|2,0,1]=4 106 B9R1.15 N#C[C@@H]1CCCC[C@H]1O PH017201 [0,0,0,1,0,0|2,0,1]=4 107 B9R1.15 NCC1=C(CCCC1)Cl T162965 [0,0,0,1,0,0|2,0,1]=4 108 B9R1.15 NC[C@@H]1CCCC[C@@H]1N BBO000355 [0,0,0,1,0,0|2,0,1]=4 109 B9R1.15 NC[C@@H]1CCCC[C@H]1N BBO000357 [0,0,0,1,0,0|2,0,1]=4 110 B9R1.15 NC[C@H]1CCCC[C@H]1O BBO000725 [0,0,0,1,0,0|1,0,2]=4 111 B9R1.15 NC[C@H]1CCCC[C@H]1O CDS006535 [0,0,0,1,0,0|1,0,2]=4 112 B9R1.33 C=CCC1CCOC1=O T230685 [0,0,0,1,0,0|1,0,2]=4 113 B9R1.33 CC1CCCN1CCO PH015834 [0,0,0,1,0,0|1,0,2]=4 114 B9R1.33 CCCN1CCNC1=S S762059 [0,0,0,1,0,0|2,1,0]=4 115 B9R1.33 NCCN1CCOC1=O CBR01024 [0,0,0,1,0,0|3,0,0]=4 116 B9R1.33 O=C1CCCN1CCBr CDS019689 [0,0,0,1,0,0|2,0,0]=3 117 B9R1.33 O=C1OCCN1CCO CDS013723 [0,0,0,1,0,0|3,0,0]=4 118 B9R1.50 BrC1CCCCCCC1 PH011377 [0,0,0,1,0,0|1,0,1]=3 119 B9R1.50 O=C1CC=CCCOC1 T168858 [0,0,0,1,0,0|1,0,2]=4 120 B9R1.50 OC1CCCCCOC1 T168815 [0,0,0,1,0,0|1,0,2]=4 121 B9R1.89 C(=O)N1CCCCCC1 S430455 [0,0,0,1,0,0|1,0,0]=2 122 B9R1.89 CCC1CCCNCC1 CBR01788 [0,0,0,1,0,0|2,0,1]=4 123 B9R1.89 CNC1CCCCCC1 CBR00882 [0,0,0,1,0,0|2,0,0]=3 124 B9R1.89 O=CC1CCCCCC1 PH015086 [0,0,0,1,0,0|0,0,0]=1 125 B6R0.6 C=CCSCCC S357391 [2,0,0,0,0,0|1,0,1]=4 126 B6R0.6 CCCCCSC S357952 [2,0,0,0,0,0|1,0,0]=3 127 B6R0.6 CCCCNC=O S550981 [2,0,0,0,0,0|1,0,0]=3 128 B6R0.6 CCCNCCC R580155 [2,0,0,0,0,0|1,0,0]=3 129 B6R0.6 CCCSCCO S408859 [2,0,0,0,0,0|1,0,1]=4 130 B6R0.6 CCSCCCO PH017932 [2,0,0,0,0,0|1,0,1]=4 131 B6R0.6 COCCCC=O CDS022820 [2,0,0,0,0,0|1,0,0]=3 132 B6R0.6 COCCNC=O PH007296 [2,0,0,0,0,0|2,0,0]=4 133 B6R0.6 FCCCCCBr CBR02103 [2,0,0,0,0,0|2,0,0]=4 134 B8R0.1 C/C=C\C(O)CCCC S364290 [1,1,0,0,0,0|1,0,1]=4 135 B8R0.1 CCCC(O)CCCO S838322 [1,1,0,0,0,0|0,0,1]=3 136 B8R0.1 CCCCC(=O)CCC S456489 [1,1,0,0,0,0|0,0,2]=4 137 B8R0.1 CCCCN(C)CCN PH014575 [1,1,0,0,0,0|2,0,0]=4 138 B8R0.1 CCCCN(C)CCO PH017931 [1,1,0,0,0,0|1,0,1]=4 139 B8R0.6 CCC(C)CNCCO S393967 [1,1,0,0,0,0|1,0,1]=4 140 B8R0.6 CCCCSC(C)CC S570613 [1,1,0,0,0,0|1,0,1]=4 141 B8R0.6 CCOCCC(O)CC S347981 [1,1,0,0,0,0|1,0,1]=4 142 B8R0.6 O=CCCCC(O)C=O PH009970 [1,1,0,0,0,0|1,0,1]=4 143 B8R0.7 C(=O)NCCCN(C)C S360856 [1,1,0,0,0,0|2,0,0]=4 144 B8R0.7 C(=O)OCCCC(=O)C R396036 [1,1,0,0,0,0|1,0,1]=4 145 B8R0.7 CC(=O)NCCCCN CDS021099 [1,1,0,0,0,0|2,0,0]=4 146 B8R0.7 CC(C)CCCCCN CDS001505 [1,1,0,0,0,0|1,0,0]=3 147 B8R0.7 CC(C)CCNCCO S393983 [1,1,0,0,0,0|1,0,1]=4 148 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [1,1,0,0,0,0|0,0,2]=4 149 B8R0.7 CCCCCCC(C)C S430935 [1,1,0,0,0,0|0,0,1]=3 150 B8R0.7 CCCCCCC(C)Cl S564516 [1,1,0,0,0,0|0,0,1]=3 151 B8R0.7 CCCCCOC(=O)Cl CDS000346 [1,1,0,0,0,0|1,0,0]=3 152 B8R0.7 CCCCOCC(=O)O CDS008145 [1,1,0,0,0,0|1,0,0]=3 153 B8R0.7 CCCCSCC(C)C S570567 [1,1,0,0,0,0|1,0,1]=4 154 B8R0.7 CCCC[Hg]OC(=O)C S814512 [1,1,0,0,0,0|2,0,0]=4 155 B8R0.7 CCCNCCC(=O)O OTV000481 [1,1,0,0,0,0|1,0,0]=3 156 B8R0.7 CCSCCCC(=O)O PH008798 [1,1,0,0,0,0|1,0,0]=3 157 B8R0.7 CN(C)CCCCCN CDS002923 [1,1,0,0,0,0|2,0,0]=4 158 B8R0.7 NC(=O)CCCCCBr CDS003086 [1,1,0,0,0,0|1,0,0]=3 159 B8R0.7 NCCCCCC(=O)N CDS015235 [1,1,0,0,0,0|1,0,0]=3 160 B8R0.7 NCCSCCC(=O)O PH011733 [1,1,0,0,0,0|2,0,0]=4 161 B8R0.7 O=C(O)CCNCCO S888699 [1,1,0,0,0,0|2,0,0]=4 162 B8R0.7 O=C(O)CCOCCO CDS021155 [1,1,0,0,0,0|2,0,0]=4 163 B10R0.3 CC(C)CCCC(C)CC=O CDS014268 [0,2,0,0,0,0|0,0,0]=2 164 B10R0.3 CCOC(=O)CCCC(=O)O PH011452 [0,2,0,0,0,0|1,0,1]=4 165 B10R0.4 C=COCCCCCC(C)C S399728 [0,2,0,0,0,0|1,0,0]=3 166 B10R0.4 CC(=CCCCCCCBr)C S793051 [0,2,0,0,0,0|1,0,1]=4 167 B10R0.4 CC(C)CCCCCCCO PH008704 [0,2,0,0,0,0|0,0,2]=4 168 B10R0.4 CCCCC/C=C/CC(=O)O CDS000243 [0,2,0,0,0,0|0,0,1]=3 169 B10R0.4 CCCCCCC#CC(=O)O S354023 [0,2,0,0,0,0|0,0,1]=3 170 B10R0.4 CCCCCCCCC(=N)N PH012190 [0,2,0,0,0,0|1,0,0]=3 171 B10R0.4 CCCCCCCCC(=O)N S595268 [0,2,0,0,0,0|0,0,0]=2 172 B10R0.4 CCCCCCCCC(C)N T151068 [0,2,0,0,0,0|1,0,1]=4 173 B10R0.4 CCCCCCCC[N+](=O)[O-] S917680 [0,2,0,0,0,0|0,0,1]=3 174 B10R0.4 CCCCCCCNC(=O)C R704377 [0,2,0,0,0,0|0,0,0]=2 175 B10R0.4 CCCCCCCNC(=O)N S516643 [0,2,0,0,0,0|0,0,0]=2 176 B10R0.4 COCCOCCOC(=O)C S705659 [0,2,0,0,0,0|2,0,0]=4 177 B10R0.6 CCCCCC(O)CC(C)C S417432 [0,2,0,0,0,0|1,0,1]=4 178 B10R0.6 CCCCNC(=O)CC(=O)C R466115 [0,2,0,0,0,0|1,0,1]=4 179 B10R0.6 CCCOCC(C)OC(=O)C S84450 [0,2,0,0,0,0|2,0,0]=4 180 B10R0.22 CCCCCCOS(=O)(=O)[O-] S617164 [0,2,0,0,0,0|2,0,0]=4 181 B10R0.55 CC[C@H](O)CCCCC(=O)C T263230 [0,2,0,0,0,0|0,0,0]=2 182 B10R0.74 CCCCCC#CC(=O)CC S128325 [0,2,0,0,0,0|0,0,2]=4 183 B10R0.74 CCCCCCCC(=O)CC S544043 [0,2,0,0,0,0|0,0,0]=2 184 B10R0.74 CCCCCCCC(=O)NO CDS000528 [0,2,0,0,0,0|0,0,0]=2 185 B10R0.74 CCCCCCCC(=O)N[O-] S756199 [0,2,0,0,0,0|0,0,0]=2 186 B10R0.74 CCCCCCCC(O)CC CDS001495 [0,2,0,0,0,0|0,0,2]=4 187 B10R0.74 CCCCCCNC(=O)NC S892793 [0,2,0,0,0,0|1,0,0]=3 188 B10R0.74 CCCCCCOC(=O)CCl OTV000847 [0,2,0,0,0,0|1,0,0]=3 189 B10R0.74 CCCCCCOC(=S)S[K] S394122 [0,2,0,0,0,0|1,1,0]=4 190 B10R0.75 CCCCCCC(C)N(C)C S336998 [0,2,0,0,0,0|2,0,0]=4 191 B10R0.75 CCCCCCC(O)C(C)C S417424 [0,2,0,0,0,0|1,0,1]=4 192 B10R0.75 NCCCCCC(N)C(=O)O PH008399 [0,2,0,0,0,0|1,0,0]=3 193 B10R0.78 C=C(C)CCC(O)COCC S312150 [0,2,0,0,0,0|2,0,0]=4 194 B10R0.78 COCNC(N)CCC(=O)O R434884 [0,2,0,0,0,0|2,0,0]=4 195 B10R0.1 CCCCCC[C@@H](C)N=C=O CDS001056 [0,2,0,0,0,0|0,0,1]=3 196 B10R0.83 CCCCCC(O)C(C)CC S417440 [0,2,0,0,0,0|1,0,1]=4 197 B10R0.156 CCCCCC(C)(O)CCC S417459 [0,2,0,0,0,0|1,0,1]=4 198 B10R0.71 C#CCCCCCCCCC CDS001229 [0,2,0,0,0,0|1,0,1]=4 199 B10R0.71 C=CCC/C=C\CCCCO S310573 [0,2,0,0,0,0|1,0,1]=4 200 B10R0.71 CCCCCCCCCCF S570354 [0,2,0,0,0,0|1,0,1]=4 201 B10R0.71 CCCCCCCCN=C=S CDS013725 [0,2,0,0,0,0|0,1,1]=4 202 B10R0.71 CCCCCCCCSCC S570656 [0,2,0,0,0,0|0,1,1]=4 203 B10R0.71 CCCCCCCSCCO S362220 [0,2,0,0,0,0|0,0,2]=4 204 B10R0.71 CCCCCCNCCCC OTV000454 [0,2,0,0,0,0|1,0,1]=4 205 B10R0.71 CCCCCCOCCCN S392022 [0,2,0,0,0,0|1,0,1]=4 206 B10R0.71 CCCCCNCCCCC S503770 [0,2,0,0,0,0|1,0,1]=4 207 B10R0.71 COCCCCCCCCN PH012543 [0,2,0,0,0,0|0,0,2]=4 208 B10R0.71 ICCCCCCCCCI S764507 [0,2,0,0,0,0|1,0,1]=4 209 B10R0.71 [NH2+](CCCCl)CCCCCC R738158 [0,2,0,0,0,0|1,0,1]=4 210 B10R0.41 C(=O)NCCCN(CC)CC S379913 [0,2,0,0,0,0|2,0,0]=4 211 B8R1.2 BrCC1CCOCC1 CDS013754 [1,0,0,1,0,0|2,0,0]=4 212 B8R1.2 CCC1CNCCN1 CBR00969 [1,0,0,1,0,0|2,0,0]=4 213 B8R1.2 CCC1CNCCO1 CDS009046 [1,0,0,1,0,0|1,0,1]=4 214 B8R1.2 CCC1NCCCS1 T149683 [1,0,0,1,0,0|1,1,0]=4 215 B8R1.2 NCC1=CCCCC1 CBR00863 [1,0,0,1,0,0|1,0,1]=4 216 B8R1.2 NCC1CCCCO1 CDS006458 [1,0,0,1,0,0|1,0,1]=4 217 B8R1.2 NCC1CCCCO1 CDS006719 [1,0,0,1,0,0|1,0,1]=4 218 B8R1.2 NCC1CCCNC1 CDS013586 [1,0,0,1,0,0|2,0,0]=4 219 B8R1.2 NCC1CCOCC1 CDS003651 [1,0,0,1,0,0|2,0,0]=4 220 B8R1.2 NNC1CCCCC1 S859435 [1,0,0,1,0,0|2,0,0]=4 221 B8R1.2 O=CC1CCCCO1 CDS019507 [1,0,0,1,0,0|1,0,0]=3 222 B8R1.2 O=CC1CCNCC1 CDS013816 [1,0,0,1,0,0|1,0,0]=3 223 B8R1.2 O=CC1CCOCC1 CDS020197 [1,0,0,1,0,0|1,0,0]=3 224 B8R1.2 O=CC1CCSCC1 CDS020250 [1,0,0,1,0,0|1,0,0]=3 225 B8R1.2 OCC1CCCOC1 CDS015486 [1,0,0,1,0,0|1,0,1]=4 226 B8R1.2 SCC1CCCCC1 CDS020661 [1,0,0,1,0,0|0,1,0]=3 227 B8R1.2 SCN1CCCCC1 S302953 [1,0,0,1,0,0|1,1,0]=4 228 B8R1.5 CC1SCCNC1=O R305707 [1,0,0,1,0,0|2,0,0]=4 229 B8R1.5 FC1CCCCC1Br CDS002897 [1,0,0,1,0,0|2,0,0]=4 230 B8R1.5 NC1CCCNC1=O CDS020148 [1,0,0,1,0,0|2,0,0]=4 231 B8R1.5 N[C@@H]1CCCC[C@H]1O CDS003416 [1,0,0,1,0,0|1,0,1]=4 232 B8R1.5 N[C@H]1CCCC[C@@H]1O CDS003415 [1,0,0,1,0,0|1,0,1]=4 233 B8R1.5 N[C@H]1CCCC[C@H]1N R750832 [1,0,0,1,0,0|2,0,0]=4 234 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [1,0,0,1,0,0|2,0,0]=4 235 B8R1.5 O=C1CCOCC1F SYX00096 [1,0,0,1,0,0|2,0,0]=4 236 B8R1.5 OC1CCCCC1Br PH007482 [1,0,0,1,0,0|1,0,1]=4 237 B8R1.8 CCCC1C=CCC1 R289795 [1,0,0,1,0,0|0,0,1]=3 238 B8R1.8 CCCC1OCCO1 S364665 [1,0,0,1,0,0|1,0,1]=4 239 B8R1.8 CCNC1CCCC1 CBR00868 [1,0,0,1,0,0|1,0,1]=4 240 B8R1.8 ClCCN1CCCC1 CDS008148 [1,0,0,1,0,0|2,0,0]=4 241 B8R1.8 NCCC1CCCC1 CDS008185 [1,0,0,1,0,0|1,0,0]=3 242 B8R1.8 NCCC1CCCC1 T175072 [1,0,0,1,0,0|1,0,0]=3 243 B8R1.11 CCC1CCNC1=O CBR01663 [1,0,0,1,0,0|1,0,0]=3 244 B8R1.11 CN1CCCC1CCl CBR02411 [1,0,0,1,0,0|2,0,0]=4 245 B8R1.11 CN1CCCC1CN CBR00699 [1,0,0,1,0,0|2,0,0]=4 246 B8R1.11 CN1CCCC1CO CDS011078 [1,0,0,1,0,0|1,0,1]=4 247 B8R1.11 N#CC1CCCC1=O CDS020714 [1,0,0,1,0,0|1,0,1]=4 248 B8R1.11 N[C@H]1CCC[C@H]1CO BBO000401 [1,0,0,1,0,0|1,0,1]=4 249 B8R1.11 O=C1CCCN1CO S362557 [1,0,0,1,0,0|2,0,0]=4 250 B8R1.12 OCC1CCC1CO T182095 [1,0,0,1,0,0|1,0,1]=4 251 B8R1.12 [C@@H]1(CC[C@H]1CO)CO T181404 [1,0,0,1,0,0|1,0,1]=4 252 B8R1.22 CC1CCCCCO1 T168866 [1,0,0,1,0,0|0,0,1]=3 253 B8R1.22 O=C1CCSCCN1 SYX00233 [1,0,0,1,0,0|2,0,0]=4 254 B8R1.22 O=C1CNCCCN1 CDS019453 [1,0,0,1,0,0|2,0,0]=4 255 B8R1.22 O=C1CSCCSC1 CBR01192 [1,0,0,1,0,0|2,0,0]=4 256 B8R1.22 OC1CCCCCO1 S866032 [1,0,0,1,0,0|1,0,1]=4 257 B8R1.49 C1=CCOCCCC1 T177512 [1,0,0,1,0,0|1,0,1]=4 258 B10R1.10 CCCC1CCCC(=O)O1 CDS001273 [0,1,0,1,0,0|0,0,0]=2 259 B10R1.16 C=CCCC1CCC(=O)C1 T221252 [0,1,0,1,0,0|0,0,2]=4 260 B10R1.18 CC(=O)CC1CCCCC1 CDS001548 [0,1,0,1,0,0|0,0,0]=2 261 B10R1.18 CC(=O)CN1CCCCC1 R433675 [0,1,0,1,0,0|1,0,0]=3 262 B10R1.18 CC(=O)CN1CCOCC1 CDS006278 [0,1,0,1,0,0|2,0,0]=4 263 B10R1.18 CC(=O)NC1CCCCC1 PH004244 [0,1,0,1,0,0|1,0,0]=3 264 B10R1.18 CC(=O)NC1CCNCC1 CDS000127 [0,1,0,1,0,0|2,0,0]=4 265 B10R1.18 CC(C)CC1CCCCC1 S564869 [0,1,0,1,0,0|1,0,1]=4 266 B10R1.18 N=C(N)NC1CCCCC1 L255009 [0,1,0,1,0,0|2,0,0]=4 267 B10R1.18 N=C(N)SC1CCCCC1 S822655 [0,1,0,1,0,0|2,0,0]=4 268 B10R1.18 NC(=O)CC1CCCCN1 CDS022187 [0,1,0,1,0,0|1,0,0]=3 269 B10R1.18 NC(=O)CN1CCCCC1 OTV000055 [0,1,0,1,0,0|1,0,0]=3 270 B10R1.18 NC(=O)CN1CCNCC1 CDS002931 [0,1,0,1,0,0|2,0,0]=4 271 B10R1.18 NC(=O)NC1CCCCC1 S375047 [0,1,0,1,0,0|1,0,0]=3 272 B10R1.18 NC(=S)NC1CCCCC1 PH002195 [0,1,0,1,0,0|1,1,0]=4 273 B10R1.18 O=C(O)CC1CCCCN1 R409952 [0,1,0,1,0,0|1,0,0]=3 274 B10R1.18 O=C(O)CC1CCCNC1 PH010234 [0,1,0,1,0,0|1,0,0]=3 275 B10R1.18 O=C(O)CC1CCNCC1 CBR01414 [0,1,0,1,0,0|1,0,0]=3 276 B10R1.18 O=C(O)CC1CCNCC1 CDS007853 [0,1,0,1,0,0|1,0,0]=3 277 B10R1.18 O=C(O)CC1CCNCC1 CDS021798 [0,1,0,1,0,0|1,0,0]=3 278 B10R1.18 O=C(O)CC1CCOCC1 CDS006056 [0,1,0,1,0,0|1,0,0]=3 279 B10R1.18 O=C(O)CN1CCCCC1 CDS005123 [0,1,0,1,0,0|1,0,0]=3 280 B10R1.18 O=C(O)CN1CCCCC1 L481130 [0,1,0,1,0,0|1,0,0]=3 281 B10R1.18 O=C(O)CN1CCOCC1 ANV00112 [0,1,0,1,0,0|2,0,0]=4 282 B10R1.18 O=C(O)CN1CCOCC1 CDS007579 [0,1,0,1,0,0|2,0,0]=4 283 B10R1.18 OB(O)CC1CCCCC1 CDS004056 [0,1,0,1,0,0|1,0,1]=4 284 B10R1.38 C[C@@]1(CCCC[C@H]1CN)O BBO000381 [0,1,0,1,0,0|1,0,1]=4 285 B10R1.39 CCN1CCC[C@H]1C(=O)O CBR01772 [0,1,0,1,0,0|1,0,0]=3 286 B10R1.61 CC(=O)[C@@H]1CCCC[C@@H]1N PH016419 [0,1,0,1,0,0|1,0,0]=3 287 B10R1.61 CC(C)N1CCCNC1=O PH009682 [0,1,0,1,0,0|2,0,0]=4 288 B10R1.61 CC(O)C1CCCCC1O S362417 [0,1,0,1,0,0|0,0,2]=4 289 B10R1.61 CC1=CCCCC1C(C)O T180114 [0,1,0,1,0,0|1,0,1]=4 290 B10R1.61 CC1C=CCCC1C(=O)O PH008388 [0,1,0,1,0,0|0,0,2]=4 291 B10R1.61 CC1CNCCC1C(=O)O CDS008293 [0,1,0,1,0,0|1,0,0]=3 292 B10R1.61 NC(=O)[C@@H]1CCCC[C@@H]1N BBO000407 [0,1,0,1,0,0|1,0,0]=3 293 B10R1.61 N[C@H]1CCCC[C@@H]1C(=O)O CDS008979 [0,1,0,1,0,0|1,0,0]=3 294 B10R1.61 O=C(O)C1CCCCC1=O CDS021562 [0,1,0,1,0,0|1,0,1]=4 295 B10R1.61 O=C(O)[C@H]1CCCC[C@H]1O R548480 [0,1,0,1,0,0|1,0,0]=3 296 B10R1.64 CC(=O)CC1CCCC1=O L166758 [0,1,0,1,0,0|0,0,1]=3 297 B10R1.64 CC(C)C[C@H]1CCC[C@H]1N PH018575 [0,1,0,1,0,0|1,0,1]=4 298 B10R1.64 CN(C)CC1CCCC1=O PH018698 [0,1,0,1,0,0|1,0,0]=3 299 B10R1.64 CN(C)CC1CCCC1=O S235504 [0,1,0,1,0,0|1,0,0]=3 300 B10R1.64 CN1CCCC1CC(=O)O PH018759 [0,1,0,1,0,0|1,0,0]=3 301 B10R1.64 CN1CCC[C@H]1CC(=O)O PH018830 [0,1,0,1,0,0|1,0,0]=3 302 B10R1.66 O=C(O)CCN1CCCC1 CDS002325 [0,1,0,1,0,0|1,0,0]=3 303 B10R1.66 O=C(O)CCN1CCCO1 CBR00808 [0,1,0,1,0,0|2,0,0]=4 304 B10R1.78 CC1CCCCCCCC1 T187364 [0,1,0,1,0,0|1,0,1]=4 305 B10R1.78 O=C1C=CCCCCCC1 L169854 [0,1,0,1,0,0|0,0,1]=3 306 B10R1.300 O=C1NCCCCC1(Br)Br S871486 [0,1,0,1,0,0|2,0,0]=4 307 B10R1.300 O=C1NCCCCC1(Cl)Cl R429457 [0,1,0,1,0,0|2,0,0]=4 308 B10R1.348 NC(=S)N1CCCCCC1 CBR01182 [0,1,0,1,0,0|1,1,0]=4 309 B10R1.348 O=C(O)C1CCC=CCC1 T165824 [0,1,0,1,0,0|0,0,2]=4 310 B10R1.348 O=[N+]([O-])C1CCCCCC1 S919098 [0,1,0,1,0,0|1,0,0]=3 311 B10R1.19 CCC1CNCCCN1C PH019473 [0,1,0,1,0,0|2,0,0]=4 312 B10R1.21 NCCCCN1CCCC1 PH010578 [0,1,0,1,0,0|1,0,1]=4 313 B10R1.21 NCCCOC1CCCC1 CBR01499 [0,1,0,1,0,0|1,0,1]=4 314 B10R1.21 S=C=NCCC1CCCC1 PH014423 [0,1,0,1,0,0|0,1,1]=4 315 B10R1.29 CCCCN1CCCC1=O S434221 [0,1,0,1,0,0|0,0,0]=2 316 B10R1.29 CCCCN1CCSC1=S PH006995 [0,1,0,1,0,0|1,1,0]=4 317 B10R1.29 N#CCCN1CCCC1=O S443255 [0,1,0,1,0,0|1,0,1]=4 318 B10R1.85 CCNC1CCCCCC1 CBR00395 [0,1,0,1,0,0|1,0,1]=4 319 B10R1.85 ClCCN1CCCCCC1 CDS001460 [0,1,0,1,0,0|1,0,1]=4 320 B10R1.85 N#CCN1CCCCCC1 S369071 [0,1,0,1,0,0|1,0,1]=4 321 B10R1.85 NCCC1CCCCCC1 CBR01497 [0,1,0,1,0,0|1,0,1]=4 322 B10R1.85 OCCN1CCCCCC1 S362328 [0,1,0,1,0,0|0,0,2]=4 323 B10R1.130 CCCN1CC(CC1=O)N CBR00820 [0,1,0,1,0,0|1,0,0]=3 324 B10R1.245 C(=O)N1C(CCCC1C)C S400149 [0,1,0,1,0,0|1,0,0]=3 325 B10R1.245 CC1=CCCC(C1C=O)C PH015085 [0,1,0,1,0,0|0,0,2]=4 326 B10R1.277 CC1CCCC(=O)CC1=O T271306 [0,1,0,1,0,0|0,0,1]=3 327 B10R1.377 C=CCC1(CCCCC1)O S429104 [0,1,0,1,0,0|1,0,0]=3 328 B10R1.4 CC1CCCCC1=CC#N T208477 [0,1,0,1,0,0|1,0,1]=4 329 B10R1.4 CC1CCCCN1CCN PH015207 [0,1,0,1,0,0|1,0,1]=4 330 B10R1.4 CCCC1CCCCC1O S365769 [0,1,0,1,0,0|0,0,2]=4 331 B10R1.4 CN1CCCCC1CCBr CBR00713 [0,1,0,1,0,0|1,0,1]=4 332 B10R1.4 CNCC1CCCCN1C CBR00038 [0,1,0,1,0,0|2,0,0]=4 333 B10R1.4 CS/C=C/1\CCCCC1=O L169943 [0,1,0,1,0,0|0,0,2]=4 334 B10R1.4 N#CCC1CCCCC1=O PH008486 [0,1,0,1,0,0|0,0,1]=3 335 B10R1.4 NCCN1CCCCC1=O CBR02341 [0,1,0,1,0,0|1,0,0]=3 336 B10R1.4 NCCN1CCCOC1=O CBR00826 [0,1,0,1,0,0|2,0,0]=4 337 B10R1.4 O=C1NCCNC1CCO CBR00279 [0,1,0,1,0,0|2,0,0]=4 338 B10R1.17 BrCCCC1CCCCC1 S345016 [0,1,0,1,0,0|1,0,1]=4 339 B10R1.17 C#CCNC1CCCCC1 CDS018913 [0,1,0,1,0,0|1,0,1]=4 340 B10R1.17 CCCCC1NCCCS1 T149721 [0,1,0,1,0,0|0,1,1]=4 341 B10R1.17 CCCNC1CCCCC1 CDS008806 [0,1,0,1,0,0|1,0,1]=4 342 B10R1.17 CCNCC1CCCCO1 CBR00835 [0,1,0,1,0,0|0,0,2]=4 343 B10R1.17 COCCC1CCCCN1 CBR00752 [0,1,0,1,0,0|1,0,1]=4 344 B10R1.17 ClCCCC1CCCCC1 R426857 [0,1,0,1,0,0|1,0,1]=4 345 B10R1.17 N#CCCC1CCCCC1 PH010247 [0,1,0,1,0,0|1,0,1]=4 346 B10R1.17 N#CCCN1CCCCC1 PH016680 [0,1,0,1,0,0|1,0,1]=4 347 B10R1.17 O=CCCC1CCCCC1 CDS019184 [0,1,0,1,0,0|0,0,0]=2 348 B10R1.17 OCCCC1CCCCN1 CBR01786 [0,1,0,1,0,0|0,0,2]=4 349 B10R1.17 OCCCC1CCCNC1 CBR00005 [0,1,0,1,0,0|0,0,2]=4 350 B10R1.17 OCCNC1CCCCC1 T308269 [0,1,0,1,0,0|0,0,2]=4 351 B10R1.17 [C-]#[N+]CCN1CCCCC1 PH015020 [0,1,0,1,0,0|2,0,0]=4 352 B10R1.30 CCN1C[C@H](NCC1=O)C CDS008125 [0,1,0,1,0,0|2,0,0]=4 353 B10R1.71 O=C1CCCCC(=O)CC1 S879320 [0,1,0,1,0,0|0,0,1]=3 354 B10R1.216 CCCCC1(CCCC1)O S411876 [0,1,0,1,0,0|1,0,1]=4 355 B10R1.216 CNCCC1(CCCC1)O CBR00411 [0,1,0,1,0,0|2,0,0]=4 356 B10R1.332 CN1CCC(=O)CCC1=O PH018619 [0,1,0,1,0,0|1,0,1]=4 357 B10R1.7 BrC1CCCCCCC1Br S39072 [0,1,0,1,0,0|1,0,1]=4 358 B10R1.7 BrC1CCCCCCC1Br S509000 [0,1,0,1,0,0|1,0,1]=4 359 B10R1.7 C=C1CCCCCCC1O T181676 [0,1,0,1,0,0|1,0,0]=3 360 B10R1.7 C=C1CCCCCCC1O T232742 [0,1,0,1,0,0|1,0,0]=3 361 B10R1.7 CC1CCCCCCC1=O S53075 [0,1,0,1,0,0|0,0,0]=2 362 B10R1.7 O[C@H]1C=CCCCC[C@@H]1O T287253 [0,1,0,1,0,0|2,0,0]=4 363 B10R1.20 COC1CCCCC1[Hg]Cl S987832 [0,1,0,1,0,0|2,0,0]=4 364 B10R1.185 C1=CCCCCCCCC1 S462977 [0,1,0,1,0,0|1,0,0]=3 365 B10R1.1 CN1CCC(CC1)CC=O CDS012007 [0,1,0,1,0,0|1,0,0]=3 366 B10R1.2 CCC1NCCN(C1=O)C CDS011887 [0,1,0,1,0,0|2,0,0]=4 367 B10R1.2 CCN1CCNC(C1=O)C CBR00710 [0,1,0,1,0,0|2,0,0]=4 368 B10R1.15 CC(C=O)C1CCCCC1 PH015130 [0,1,0,1,0,0|0,0,0]=2 369 B10R1.15 CC(CO)C1CCCCC1 PH015232 [0,1,0,1,0,0|0,0,2]=4 370 B10R1.15 CCC(O)C1CCCCC1 PH000035 [0,1,0,1,0,0|1,0,1]=4 371 B10R1.15 CNC(C)C1CCCCC1 PH013058 [0,1,0,1,0,0|2,0,0]=4 372 B10R1.149 CCC(C)N1CCCC1=O PH008581 [0,1,0,1,0,0|1,0,0]=3 373 B10R1.172 C(=O)C1CCCN(C1)CC CBR00859 [0,1,0,1,0,0|1,0,0]=3 374 B10R1.172 CCC1CCCC(N1)CC PH013114 [0,1,0,1,0,0|1,0,1]=4 375 B10R1.230 C#C[C@]1(CCCC[C@H]1C)O PH016335 [0,1,0,1,0,0|1,0,1]=4 376 B10R1.230 CC1(CCCCC1=O)CO T183903 [0,1,0,1,0,0|1,0,0]=3 377 B10R1.275 CN1CCCC[C@@H](C1=O)N CDS014105 [0,1,0,1,0,0|1,0,0]=3 378 B10R1.275 O=C1C(CCCCC1Br)Br S330213 [0,1,0,1,0,0|1,0,0]=3 379 B10R2.61 O=C1CC2CCCC1C2 T289124 [0,0,0,2,0,0|0,0,0]=2 380 B10R2.65 CC12CC1CCCC2=O T180947 [0,0,0,2,0,0|0,0,0]=2 381 B10R2.65 CC1=CCCC2C1(C2)C T180890 [0,0,0,2,0,0|1,0,1]=4 382 B10R2.178 O=C1C=CC2CCC1C2 T188239 [0,0,0,2,0,0|0,0,2]=4 383 B10R2.178 O=C1NCC2CCC1C2 T298905 [0,0,0,2,0,0|1,0,0]=3 384 B10R2.6 C1CCC(OC1)C2CC2 T166251 [0,0,0,2,0,0|0,0,2]=4 385 B10R2.7 C1=CC[C@H]2COC[C@H]2C1 PH008407 [0,0,0,2,0,0|2,0,0]=4 386 B10R2.7 C1CCC2CCCC2C1 S457272 [0,0,0,2,0,0|1,0,1]=4 387 B10R2.7 C1CCC2NCCC2C1 CDS003552 [0,0,0,2,0,0|1,0,1]=4 388 B10R2.7 C1CC[C@@H]2CCC[C@@H]2C1 R289825 [0,0,0,2,0,0|1,0,1]=4 389 B10R2.7 C1CC[C@H]2CCCC2C1 R289841 [0,0,0,2,0,0|1,0,1]=4 390 B10R2.62 O=C1CC2C=CC1CC2 T287628 [0,0,0,2,0,0|0,0,2]=4 391 B10R2.62 O=C1NC2CCC1CC2 PH001109 [0,0,0,2,0,0|1,0,0]=3 392 B10R2.62 O=C1OC2CCC1CC2 PH008267 [0,0,0,2,0,0|1,0,0]=3 393 B10R2.62 OC1CC2CCC1CC2 PH008493 [0,0,0,2,0,0|0,0,2]=4 394 B10R2.62 [C@H]12CC[C@H](NC1)C(=O)O2 PH016451 [0,0,0,2,0,0|2,0,0]=4 395 B10R2.320 O=C1NC2C1CCCC2 T281948 [0,0,0,2,0,0|1,0,0]=3 396 B10R2.408 C1C[C@@H]2CNC[C@H](C1)C2 PH019131 [0,0,0,2,0,0|2,0,0]=4 397 B10R2.513 C1(C2C1CCC=C2)OC T183970 [0,0,0,2,0,0|2,0,0]=4 398 B10R2.32 BrC1=C2CCCC2CC1 T219266 [0,0,0,2,0,0|1,0,1]=4 399 B10R2.32 [C@@H]12CCC[C@@H]1C(=O)CC2 T298077 [0,0,0,2,0,0|0,0,0]=2 400 B10R2.32 [C@@H]12CCC[C@@H]1[C@@H](CC2)O T262935 [0,0,0,2,0,0|0,0,2]=4 401 B10R2.32 [C@H]12CCC[C@H]1[C@H](CC2)O T292788 [0,0,0,2,0,0|0,0,2]=4 402 B10R2.99 CCC1CC2CCC1C2 R289833 [0,0,0,2,0,0|1,0,1]=4 403 B10R2.99 [C@@H]12C=C[C@@H](C1)[C@@H](C2)CN PH015634 [0,0,0,2,0,0|2,0,0]=4 404 B10R2.99 [C@@H]12C=C[C@@H](C1)[C@H](C2)CN PH015357 [0,0,0,2,0,0|2,0,0]=4 405 B10R2.18 C1=CC2OC2CCCC1 T172715 [0,0,0,2,0,0|2,0,0]=4 406 B10R2.18 C1=CCCC2CC2CC1 T166650 [0,0,0,2,0,0|1,0,0]=3 407 B10R2.18 [C@@H]12C=CCCCC[C@@H]1C2 T180009 [0,0,0,2,0,0|1,0,0]=3 408 B10R2.37 [C@@H]12C=CC(=O)CC[C@@H]1C2 T169374 [0,0,0,2,0,0|0,0,2]=4 409 B10R2.37 [C@@H]12CCC(=O)CC[C@@H]1C2 T181390 [0,0,0,2,0,0|0,0,0]=2