0 B7R0.3 C(=O)C(=C)CCCC R425885 [0,0,0,0,0,0|1,0,3]=4 1 B7R0.3 C=C(CC)CCCC CDS000215 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.3 C=CC(O)C/C=C\C T241768 [0,0,0,0,0,0|1,0,3]=4 3 B7R0.3 C=CCCC(O)CC PH011335 [0,0,0,0,0,0|1,0,2]=3 4 B7R0.3 CC(CN)OCCO PH007420 [0,0,0,0,0,0|4,0,0]=4 5 B7R0.3 CCCCC(N)CC CDS021471 [0,0,0,0,0,0|2,0,0]=2 6 B7R0.3 CCCNC(=O)CCl OTV000047 [0,0,0,0,0,0|2,0,2]=4 7 B7R0.3 CCCN[C@@H](C)CO PH014617 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.3 CCCN[C@H](C)CO PH014618 [0,0,0,0,0,0|2,0,0]=2 9 B7R0.3 CCCOC(=O)CBr PH011324 [0,0,0,0,0,0|2,0,2]=4 10 B7R0.3 CCCOC(=O)CCl S431443 [0,0,0,0,0,0|2,0,2]=4 11 B7R0.3 CCCOC(=O)CN PH019063 [0,0,0,0,0,0|2,0,2]=4 12 B7R0.3 CCCSC(C)CC S570672 [0,0,0,0,0,0|3,0,0]=3 13 B7R0.3 CCOCC(O)CCl S379220 [0,0,0,0,0,0|2,0,0]=2 14 B7R0.3 CCSCC(O)CO R161446 [0,0,0,0,0,0|1,0,0]=1 15 B7R0.3 CCSCC(O)CO S327050 [0,0,0,0,0,0|1,0,0]=1 16 B7R0.3 CCSCS(=O)CC S697834 [0,0,0,0,0,0|3,0,1]=4 17 B7R0.3 NCC(Cl)CCCCl PH010492 [0,0,0,0,0,0|3,0,0]=3 18 B6R0.1 C=C(CO)CCO T293814 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.1 CC(CO)CCN CDS000171 [1,0,0,0,0,0|2,0,0]=3 20 B6R0.1 CC/C=C(\C)/CO S888702 [1,0,0,0,0,0|1,0,2]=4 21 B6R0.1 CCC(C)CCN CBR00385 [1,0,0,0,0,0|3,0,0]=4 22 B6R0.1 CCCC(C)NC PH018184 [1,0,0,0,0,0|3,0,0]=4 23 B6R0.1 CCCC(N)CC CBR01120 [1,0,0,0,0,0|2,0,0]=3 24 B6R0.1 CCNC(C)CC CBR00870 [1,0,0,0,0,0|3,0,0]=4 25 B6R0.1 CC[C@H](N)COC PH019017 [1,0,0,0,0,0|3,0,0]=4 26 B6R0.1 COCC(O)CCl S615455 [1,0,0,0,0,0|2,0,0]=3 27 B6R0.1 COCC(O)CN CDS009718 [1,0,0,0,0,0|2,0,0]=3 28 B6R0.1 C[C@@H](CO)CCN CDS000036 [1,0,0,0,0,0|2,0,0]=3 29 B6R0.4 C=CCCC(C)C R289442 [1,0,0,0,0,0|1,0,2]=4 30 B6R0.4 CC(C)OCCN CDS000373 [1,0,0,0,0,0|3,0,0]=4 31 B6R0.4 CCCC=C(C)C S419117 [1,0,0,0,0,0|1,0,2]=4 32 B6R0.4 CCCCC(=N)N PH017352 [1,0,0,0,0,0|2,0,1]=4 33 B6R0.4 CCCCC(=S)N PH000512 [1,0,0,0,0,0|1,1,1]=4 34 B6R0.4 CCCSC(=O)C CDS000298 [1,0,0,0,0,0|1,0,2]=4 35 B6R0.4 CCCSC(C)C S570702 [1,0,0,0,0,0|2,0,0]=3 36 B6R0.4 CCSCC(=O)C S614262 [1,0,0,0,0,0|1,0,2]=4 37 B6R0.4 CNCCC(=O)O CDS013939 [1,0,0,0,0,0|1,0,2]=4 38 B6R0.4 CSCCC(C)C S351520 [1,0,0,0,0,0|2,0,0]=3 39 B6R0.4 O=C(O)CCCS CDS004545 [1,0,0,0,0,0|1,0,2]=4 40 B6R0.4 [C-]#[N+]CCC(C)C CDS008921 [1,0,0,0,0,0|2,0,1]=4 41 B6R0.6 C=C=CCCCO CVT00100 [1,0,0,0,0,0|0,0,3]=4 42 B6R0.6 C=CCSCCC S357391 [1,0,0,0,0,0|2,0,1]=4 43 B6R0.6 CCCCCSC S357952 [1,0,0,0,0,0|2,0,0]=3 44 B6R0.6 CCCCNC=O S550981 [1,0,0,0,0,0|1,0,2]=4 45 B6R0.6 CCCCSC#N S449814 [1,0,0,0,0,0|2,0,1]=4 46 B6R0.6 CCCNCCC R580155 [1,0,0,0,0,0|2,0,0]=3 47 B6R0.6 CCCOCC#N PH011429 [1,0,0,0,0,0|2,0,1]=4 48 B6R0.6 CCCSCCO S408859 [1,0,0,0,0,0|1,0,0]=2 49 B6R0.6 CCOCC[Hg]Cl S564443 [1,0,0,0,0,0|3,0,0]=4 50 B6R0.6 CCSCCCO PH017932 [1,0,0,0,0,0|1,0,0]=2 51 B6R0.6 COCCCC=O CDS022820 [1,0,0,0,0,0|1,0,2]=4 52 B6R0.6 FCCCCCBr CBR02103 [1,0,0,0,0,0|2,0,0]=3 53 B6R0.6 NCCOCCN CDS000024 [1,0,0,0,0,0|3,0,0]=4 54 B6R0.6 NCCSCCO S449539 [1,0,0,0,0,0|2,0,0]=3 55 B6R0.6 [C-]#[N+]CCCOC PH015420 [1,0,0,0,0,0|3,0,0]=4 56 B8R0.1 C/C=C\C(O)CCCC S364290 [0,1,0,0,0,0|1,0,1]=3 57 B8R0.1 CCCC(O)CCCO S838322 [0,1,0,0,0,0|2,0,0]=3 58 B8R0.1 CCCCC(=O)CCC S456489 [0,1,0,0,0,0|1,0,2]=4 59 B8R0.1 CCCCN(C)CCN PH014575 [0,1,0,0,0,0|3,0,0]=4 60 B8R0.1 CCCCN(C)CCO PH017931 [0,1,0,0,0,0|2,0,0]=3 61 B8R0.3 CCCC(=O)C(Br)CC PH011136 [0,1,0,0,0,0|2,0,1]=4 62 B8R0.3 CCCC(O)C(=O)CC PH008572 [0,1,0,0,0,0|1,0,2]=4 63 B8R0.3 CCCC(O)C(C)CC S412430 [0,1,0,0,0,0|2,0,0]=3 64 B8R0.3 CCOC(=O)[C@H](N)CO PH015186 [0,1,0,0,0,0|2,0,1]=4 65 B8R0.6 C=CCOCC(O)CCl S553174 [0,1,0,0,0,0|1,0,2]=4 66 B8R0.6 CCC(C)CNCCO S393967 [0,1,0,0,0,0|3,0,0]=4 67 B8R0.6 CCCCNC(=O)CCl TMT00394 [0,1,0,0,0,0|1,0,2]=4 68 B8R0.6 CCCCOC(=O)CCl S431451 [0,1,0,0,0,0|1,0,2]=4 69 B8R0.6 CCCCOC(=O)CS S436992 [0,1,0,0,0,0|0,1,2]=4 70 B8R0.6 CCCCSC(C)CC S570613 [0,1,0,0,0,0|2,0,0]=3 71 B8R0.6 CCOCCC(O)CC S347981 [0,1,0,0,0,0|1,0,0]=2 72 B8R0.6 O=CCCCC(O)C=O PH009970 [0,1,0,0,0,0|0,0,3]=4 73 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [0,1,0,0,0,0|1,0,2]=4 74 B8R0.8 CCCCC(C)C(C)O S374199 [0,1,0,0,0,0|1,0,0]=2 75 B8R0.8 CCCCC(N)C(=O)N CDS003890 [0,1,0,0,0,0|1,0,2]=4 76 B8R0.8 CSCCC(O)C(=O)O PH000120 [0,1,0,0,0,0|1,0,1]=3 77 B8R0.8 NCCCC(N)C(=O)O S594881 [0,1,0,0,0,0|2,0,1]=4 78 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [0,1,0,0,0,0|2,0,1]=4 79 B8R0.9 CC(=O)OCC(O)CCl PH006987 [0,1,0,0,0,0|2,0,1]=4 80 B8R0.9 CC(C)OCC(O)CCl S553190 [0,1,0,0,0,0|2,0,0]=3 81 B8R0.9 CCC(O)CCC(C)C CDS000278 [0,1,0,0,0,0|1,0,0]=2 82 B8R0.11 CCCCC(CC)CCl S431516 [0,1,0,0,0,0|2,0,0]=3 83 B8R0.11 CCCCC(CC)CN CDS000347 [0,1,0,0,0,0|2,0,0]=3 84 B8R0.11 COC(CCCCl)OC PH000494 [0,1,0,0,0,0|3,0,0]=4 85 B8R0.11 COC(CCCN)OC PH000174 [0,1,0,0,0,0|3,0,0]=4 86 B8R0.19 CCC(C)CC(O)CC S430854 [0,1,0,0,0,0|1,0,0]=2 87 B8R0.19 CC[C@H](C)C[C@H](C)CO T297186 [0,1,0,0,0,0|1,0,0]=2 88 B8R0.19 C[C@H](CO)C[C@@H](C)CO T297240 [0,1,0,0,0,0|2,0,0]=3 89 B8R0.25 CCCCC(C)(O)CC S433217 [0,1,0,0,0,0|1,0,0]=2 90 B8R0.25 CCCCC(Cl)(Cl)C=O PH014412 [0,1,0,0,0,0|1,0,2]=4 91 B8R0.25 CCCCS(=O)(=O)CC S775738 [0,1,0,0,0,0|2,0,1]=4 92 B8R1.1 CCC1CCC(C1)C R289752 [0,0,0,1,0,0|2,0,0]=3 93 B8R1.1 CCN1CCC(C1)N CBR01844 [0,0,0,1,0,0|3,0,0]=4 94 B8R1.1 CN1CCC(C1)CBr CBR01706 [0,0,0,1,0,0|3,0,0]=4 95 B8R1.1 CN1CCC(C1)CCl CBR01971 [0,0,0,1,0,0|3,0,0]=4 96 B8R1.1 O=C1CCC(O1)CCl PH010125 [0,0,0,1,0,0|2,0,1]=4 97 B8R1.2 BrCC1CCOCC1 CDS013754 [0,0,0,1,0,0|3,0,0]=4 98 B8R1.2 CCC1CNCCN1 CBR00969 [0,0,0,1,0,0|3,0,0]=4 99 B8R1.2 CCC1CNCCO1 CDS009046 [0,0,0,1,0,0|2,0,0]=3 100 B8R1.2 CCC1NCCCS1 T149683 [0,0,0,1,0,0|2,1,0]=4 101 B8R1.2 ClCC1OCCCO1 S866008 [0,0,0,1,0,0|2,0,0]=3 102 B8R1.2 NCC1=CCCCC1 CBR00863 [0,0,0,1,0,0|2,0,1]=4 103 B8R1.2 NCC1CCCCO1 CDS006458 [0,0,0,1,0,0|1,0,0]=2 104 B8R1.2 NCC1CCCCO1 CDS006719 [0,0,0,1,0,0|1,0,0]=2 105 B8R1.2 NCC1CCCNC1 CDS013586 [0,0,0,1,0,0|3,0,0]=4 106 B8R1.2 NCC1CCOCC1 CDS003651 [0,0,0,1,0,0|3,0,0]=4 107 B8R1.2 NNC1CCCCC1 S859435 [0,0,0,1,0,0|3,0,0]=4 108 B8R1.2 O=CC1CCCCO1 CDS019507 [0,0,0,1,0,0|0,0,2]=3 109 B8R1.2 OCC1CCCOC1 CDS015486 [0,0,0,1,0,0|2,0,0]=3 110 B8R1.2 SCC1CCCCC1 CDS020661 [0,0,0,1,0,0|1,1,0]=3 111 B8R1.2 SCN1CCCCC1 S302953 [0,0,0,1,0,0|2,1,0]=4 112 B8R1.3 CC1=CCC(CC1)Cl S109576 [0,0,0,1,0,0|2,0,1]=4 113 B8R1.3 CC1CCC(CC1)Br CDS001451 [0,0,0,1,0,0|2,0,0]=3 114 B8R1.3 CC1CCC(CC1)N T138053 [0,0,0,1,0,0|2,0,0]=3 115 B8R1.3 CN1CCC(CC1)Cl CDS003957 [0,0,0,1,0,0|3,0,0]=4 116 B8R1.3 CN1CCC(CC1)N CDS000065 [0,0,0,1,0,0|3,0,0]=4 117 B8R1.3 C[C@H]1CC[C@@H](CC1)N CDS019932 [0,0,0,1,0,0|2,0,0]=3 118 B8R1.3 ClC1CCC(CC1)Cl PH011417 [0,0,0,1,0,0|3,0,0]=4 119 B8R1.3 N[C@H]1CC[C@@H](CC1)O CDS003274 [0,0,0,1,0,0|2,0,0]=3 120 B8R1.3 N[C@H]1CC[C@H](CC1)O CDS019704 [0,0,0,1,0,0|2,0,0]=3 121 B8R1.3 O=C1CCC(CC1)O T292184 [0,0,0,1,0,0|2,0,1]=4 122 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,0,0,1,0,0|2,0,1]=4 123 B8R1.5 FC1CCCCC1Br CDS002897 [0,0,0,1,0,0|2,0,0]=3 124 B8R1.5 N[C@@H]1CCCC[C@H]1O CDS003416 [0,0,0,1,0,0|1,0,0]=2 125 B8R1.5 N[C@H]1CCCC[C@@H]1O CDS003415 [0,0,0,1,0,0|1,0,0]=2 126 B8R1.5 N[C@H]1CCCC[C@H]1N R750832 [0,0,0,1,0,0|2,0,0]=3 127 B8R1.5 OC1CCCC=C1Br T272590 [0,0,0,1,0,0|1,0,2]=4 128 B8R1.5 OC1CCCCC1Br PH007482 [0,0,0,1,0,0|1,0,0]=2 129 B8R1.5 O[C@@H]1CNCC[C@H]1F OMC00066 [0,0,0,1,0,0|2,0,0]=3 130 B8R1.22 CC1CCCCCO1 T168866 [0,0,0,1,0,0|3,0,0]=4 131 B8R1.22 OC1CCCCCO1 S866032 [0,0,0,1,0,0|2,0,0]=3 132 B8R1.50 CC1CCC(C1O)O S352810 [0,0,0,1,0,0|0,0,0]=1 133 B8R1.50 C[C@H]1[C@@H](CC[C@H]1O)C T297410 [0,0,0,1,0,0|1,0,0]=2 134 B8R1.52 C[C@]1(CCCN1)CO CDS021337 [0,0,0,1,0,0|2,0,0]=3 135 B8R1.52 C[N+]1(CCCC1)CI S866067 [0,0,0,1,0,0|3,0,0]=4 136 B5R0.1 C(=O)CC(C)O CDS019977 [2,0,0,0,0,0|1,0,1]=4 137 B5R0.1 CC(C)CCCl S564524 [2,0,0,0,0,0|2,0,0]=4 138 B5R0.1 CC(O)CNN CBR01627 [2,0,0,0,0,0|2,0,0]=4 139 B5R0.1 CNCC(C)C CDS000422 [2,0,0,0,0,0|2,0,0]=4 140 B5R0.1 COC[C@@H](C)N CDS023796 [2,0,0,0,0,0|2,0,0]=4 141 B5R0.1 COC[C@H](C)N CDS001149 [2,0,0,0,0,0|2,0,0]=4 142 B5R0.2 CCC/C=N/O S429139 [2,0,0,0,0,0|1,0,1]=4 143 B5R0.2 CCCCSC S447420 [2,0,0,0,0,0|1,0,0]=3 144 B5R0.2 CCCC[Hg]Cl S829617 [2,0,0,0,0,0|2,0,0]=4 145 B5R0.2 CCCNCC CDS000615 [2,0,0,0,0,0|1,0,0]=3 146 B5R0.2 CCCOCC CDS000380 [2,0,0,0,0,0|1,0,0]=3 147 B5R0.2 CCNNCC S814563 [2,0,0,0,0,0|2,0,0]=4 148 B5R0.2 CCOCCN CDS000379 [2,0,0,0,0,0|2,0,0]=4 149 B5R0.2 CCSCCO PH011451 [2,0,0,0,0,0|1,0,0]=3 150 B5R0.2 CNCCCBr PH013730 [2,0,0,0,0,0|2,0,0]=4 151 B5R0.2 COCCSC S698245 [2,0,0,0,0,0|2,0,0]=4 152 B5R0.3 CC(CN)CO CDS010871 [2,0,0,0,0,0|2,0,0]=4 153 B5R0.3 CCC(=O)CO R277614 [2,0,0,0,0,0|0,0,2]=4 154 B5R0.3 CCC(N)CC TMT00064 [2,0,0,0,0,0|2,0,0]=4 155 B5R0.3 CCC(O)CBr PH018186 [2,0,0,0,0,0|1,0,0]=3 156 B5R0.3 CCC(O)CN CDS000624 [2,0,0,0,0,0|1,0,0]=3 157 B5R0.3 CCN(O)CC S623067 [2,0,0,0,0,0|2,0,0]=4 158 B5R0.3 OC(CF)CBr CDS019708 [2,0,0,0,0,0|2,0,0]=4 159 B7R0.2 C=C(CO)CC(C)C T296279 [1,1,0,0,0,0|1,0,1]=4 160 B7R0.2 C=C(Cl)C[C@H](O)CO T269794 [1,1,0,0,0,0|0,0,2]=4 161 B7R0.2 C=CC(O)CC(C)C PH008414 [1,1,0,0,0,0|1,0,1]=4 162 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [1,1,0,0,0,0|1,0,0]=3 163 B7R0.2 CCC(O)CC(C)C S447455 [1,1,0,0,0,0|1,0,0]=3 164 B7R0.2 CCC(O)CC(C)O PH001987 [1,1,0,0,0,0|1,0,0]=3 165 B7R0.2 CN(C)CC(O)CN CBR02389 [1,1,0,0,0,0|2,0,0]=4 166 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [1,1,0,0,0,0|1,0,1]=4 167 B7R0.5 CCCC(C)C(C)O S433373 [1,1,0,0,0,0|1,0,0]=3 168 B7R0.7 C/C=C/C(O)CCC S417386 [1,1,0,0,0,0|1,0,1]=4 169 B7R0.7 C=CCC(O)CCC S350389 [1,1,0,0,0,0|1,0,0]=3 170 B7R0.7 CCCC(C)CC#N PH002982 [1,1,0,0,0,0|2,0,0]=4 171 B7R0.7 CCCC(Cl)CCC S563323 [1,1,0,0,0,0|2,0,0]=4 172 B7R0.7 CCCC(S)CCO CDS001520 [1,1,0,0,0,0|0,1,0]=3 173 B7R0.7 CCOC(C)CCO S322008 [1,1,0,0,0,0|2,0,0]=4 174 B7R0.7 CSCC(O)CSC R227919 [1,1,0,0,0,0|1,1,0]=4 175 B7R0.10 C=C[C@@H](O)[C@@H](O)CO T269530 [1,1,0,0,0,0|0,0,2]=4 176 B7R0.10 CCC(=O)C(O)CC CDS000463 [1,1,0,0,0,0|1,0,1]=4 177 B7R0.10 CCN(C)C(C)CO CBR01495 [1,1,0,0,0,0|2,0,0]=4 178 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [1,1,0,0,0,0|1,0,1]=4 179 B7R0.11 C=CC(C)(O)CCC S504823 [1,1,0,0,0,0|1,0,1]=4 180 B7R0.11 CCCC(C)(C)CC R289418 [1,1,0,0,0,0|2,0,0]=4 181 B7R0.11 CCCC(C)(O)CC S426865 [1,1,0,0,0,0|1,0,0]=3 182 B7R0.11 CNCC(C)(C)CO CBR00150 [1,1,0,0,0,0|2,0,0]=4 183 B7R0.12 CCN[C@H](CC)CO PH018891 [1,1,0,0,0,0|2,0,0]=4 184 B7R0.4 CC(C)CNCCO CBR01428 [1,1,0,0,0,0|2,0,0]=4 185 B7R0.4 CC(C)CSCCO PH017930 [1,1,0,0,0,0|2,0,0]=4 186 B7R0.4 CC(C)OCCCO CBR02059 [1,1,0,0,0,0|2,0,0]=4 187 B7R0.4 CC(O)CNCCN S438324 [1,1,0,0,0,0|1,0,0]=3 188 B7R0.4 CC(O)CNCCO S361372 [1,1,0,0,0,0|1,0,0]=3 189 B7R0.4 CC/C=C/CC(C)C R289604 [1,1,0,0,0,0|1,0,1]=4 190 B7R0.4 CCC/C=C/C(C)C R289590 [1,1,0,0,0,0|1,0,1]=4 191 B7R0.4 CCC/C=C/C(C)C S369713 [1,1,0,0,0,0|1,0,1]=4 192 B7R0.4 CCCCCC(C)Cl CDS000285 [1,1,0,0,0,0|1,0,0]=3 193 B7R0.4 CCCCNC(=O)C CDS013581 [1,1,0,0,0,0|0,0,2]=4 194 B7R0.4 CCCCSC(C)C S570605 [1,1,0,0,0,0|1,0,0]=3 195 B7R0.4 CCCNC[C@@H](C)O PH016360 [1,1,0,0,0,0|0,0,0]=2 196 B7R0.4 CCCSCC(C)C S547131 [1,1,0,0,0,0|1,0,0]=3 197 B7R0.4 CCOCCC(=O)O S448745 [1,1,0,0,0,0|0,0,2]=4 198 B7R0.4 CN(C)CCCCN CDS013751 [1,1,0,0,0,0|2,0,0]=4 199 B7R0.4 CNCCCC(=O)O PH006886 [1,1,0,0,0,0|0,0,2]=4 200 B7R0.4 COCCCC(=O)O CDS021485 [1,1,0,0,0,0|0,0,2]=4 201 B7R0.4 COCCCC(C)O S671169 [1,1,0,0,0,0|0,0,0]=2 202 B7R0.4 COCCNC(C)C CDS000174 [1,1,0,0,0,0|2,0,0]=4 203 B7R0.4 CSCCCC(=O)O OTV000795 [1,1,0,0,0,0|0,0,2]=4 204 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [1,1,0,0,0,0|1,0,0]=3 205 B7R0.6 CC(C)CC[C@@H](C)N S408158 [1,1,0,0,0,0|1,0,0]=3 206 B7R0.6 CC(C)CNC(C)C CBR01340 [1,1,0,0,0,0|2,0,0]=4 207 B7R0.6 CC(C)CSC(C)C S547204 [1,1,0,0,0,0|2,0,0]=4 208 B7R0.6 CC(O)/C=C/C(C)O S450693 [1,1,0,0,0,0|0,0,2]=4 209 B7R0.8 CCCC[N+](C)(C)C S949825 [1,1,0,0,0,0|2,0,0]=4 210 B7R0.8 CCNCC(C)(C)O S373400 [1,1,0,0,0,0|1,0,0]=3 211 B7R0.8 CNCCC(C)(C)O CBR00149 [1,1,0,0,0,0|1,0,0]=3 212 B7R0.1 C/C=C\CCCCO S310700 [1,1,0,0,0,0|0,0,1]=3 213 B7R0.1 C=CCCCCCO S303445 [1,1,0,0,0,0|0,0,1]=3 214 B7R0.1 CCCCCC[Hg]Cl S572519 [1,1,0,0,0,0|1,0,0]=3 215 B7R0.1 CCCCCON=O CDS000385 [1,1,0,0,0,0|1,0,1]=4 216 B7R0.1 CCCCSCCC S367192 [1,1,0,0,0,0|1,0,0]=3 217 B7R0.1 CCCCSCCO S527408 [1,1,0,0,0,0|0,0,0]=2 218 B7R0.1 CCCNCCC#N PH017151 [1,1,0,0,0,0|1,0,1]=4 219 B7R0.1 CCCOCCCN CDS000217 [1,1,0,0,0,0|1,0,0]=3 220 B7R0.1 CCOCCCNN PH019429 [1,1,0,0,0,0|2,0,0]=4 221 B7R0.1 CCSCCSCC S347876 [1,1,0,0,0,0|2,0,0]=4 222 B7R0.1 CNCCCCCO PH007838 [1,1,0,0,0,0|0,0,0]=2 223 B7R0.1 CNCCNCCO S522449 [1,1,0,0,0,0|1,0,0]=3 224 B7R0.1 COCCCCCO PH003271 [1,1,0,0,0,0|0,0,0]=2 225 B7R0.1 COCCOCCN CDS022898 [1,1,0,0,0,0|2,0,0]=4 226 B7R0.1 COCCSCCO PH010752 [1,1,0,0,0,0|1,0,0]=3 227 B7R0.1 N#CCCCCCN PH014777 [1,1,0,0,0,0|1,0,1]=4 228 B7R0.1 N#CCCSCCO S578185 [1,1,0,0,0,0|1,0,1]=4 229 B7R0.1 NCCCNCCO S446831 [1,1,0,0,0,0|1,0,0]=3 230 B7R0.1 NCCNCCCO CDS000635 [1,1,0,0,0,0|1,0,0]=3 231 B7R0.1 OCC#CCCCO T185647 [1,1,0,0,0,0|0,0,2]=4 232 B7R0.1 OCCCNCCO S408409 [1,1,0,0,0,0|1,0,0]=3 233 B9R0.4 CCCCC(N)CC(=O)O CBR00513 [0,2,0,0,0,0|1,0,0]=3 234 B9R0.5 C=CCC(O)CCCCC S417475 [0,2,0,0,0,0|1,0,0]=3 235 B9R0.5 CCCCC/C(=C/CO)/I S326747 [0,2,0,0,0,0|1,0,1]=4 236 B9R0.5 CCCCCC(C)CCC S431648 [0,2,0,0,0,0|2,0,0]=4 237 B9R0.5 CCCCCC(C)CCN PH007332 [0,2,0,0,0,0|2,0,0]=4 238 B9R0.5 CCCCOC(C)OCC S240214 [0,2,0,0,0,0|2,0,0]=4 239 B9R0.8 CCCCC(=O)C(C)CC S431486 [0,2,0,0,0,0|2,0,0]=4 240 B9R0.8 CCCCC(O)C(C)CC S417467 [0,2,0,0,0,0|1,0,0]=3 241 B9R0.18 CCCCC(C)OCC#N S240389 [0,2,0,0,0,0|2,0,0]=4 242 B9R0.18 CCOCC(O)COCC S433292 [0,2,0,0,0,0|1,0,0]=3 243 B9R0.18 COCCN(O)CCOC PH004050 [0,2,0,0,0,0|2,0,0]=4 244 B9R0.35 CCCC(=O)C(O)CCC S705500 [0,2,0,0,0,0|1,0,1]=4 245 B9R0.35 CCCC(O)C(O)CCC PH008194 [0,2,0,0,0,0|1,0,0]=3 246 B9R0.40 CCCCC(CC)CC#N S374288 [0,2,0,0,0,0|2,0,0]=4 247 B9R0.40 CCCCC(CC)CNN PH013758 [0,2,0,0,0,0|2,0,0]=4 248 B9R0.40 CCCCN(C=O)CCO PH000614 [0,2,0,0,0,0|1,0,1]=4 249 B9R0.6 CCCC(O)C(C)C(C)O S405051 [0,2,0,0,0,0|1,0,0]=3 250 B9R0.1 CCC(C)CCCC(C)C S765406 [0,2,0,0,0,0|2,0,0]=4 251 B9R0.1 [C@@H](O)(CO)CCC=C(C)C T232688 [0,2,0,0,0,0|0,0,1]=3 252 B9R0.24 BrCC(Br)CCC(Br)CBr S37118 [0,2,0,0,0,0|2,0,0]=4 253 B9R0.46 CCCCCC[C@@H](C)CBr PH007998 [0,2,0,0,0,0|2,0,0]=4 254 B9R0.46 CCCCOCC(O)CCl R345563 [0,2,0,0,0,0|1,0,0]=3 255 B9R0.46 CCCCOCC(O)CO PH010017 [0,2,0,0,0,0|0,0,0]=2 256 B9R0.47 CCCCCC(O)C(C)C S431656 [0,2,0,0,0,0|1,0,0]=3 257 B9R0.50 NCCCCC(CO)CO CDS005071 [0,2,0,0,0,0|0,0,0]=2 258 B9R0.3 CCCCC(O)C(C)(C)C S416975 [0,2,0,0,0,0|1,0,0]=3 259 B9R0.13 CCCC/C(=N\O)/C(=O)O PH007213 [0,2,0,0,0,0|0,0,2]=4 260 B9R0.51 CCCCC(C)(C)C(=O)O PH000318 [0,2,0,0,0,0|1,0,1]=4 261 B9R0.43 CCC(CC)CCC(C)O S414557 [0,2,0,0,0,0|2,0,0]=4 262 B9R0.64 CCC(C)(O)CCC(C)C S504955 [0,2,0,0,0,0|1,0,0]=3 263 B9R0.26 CC/C(=N\O)/CC(C)CC S388327 [0,2,0,0,0,0|1,0,1]=4 264 B9R0.67 CCCCC(O)(CC)CC S412031 [0,2,0,0,0,0|1,0,0]=3 265 B7R1.1 BrCC1CCCC1 CDS005521 [1,0,0,1,0,0|2,0,0]=4 266 B7R1.1 BrCC1CCCO1 CDS001200 [1,0,0,1,0,0|1,0,0]=3 267 B7R1.1 NCC1CCCC1 SYX00193 [1,0,0,1,0,0|2,0,0]=4 268 B7R1.1 O=CC1CCCO1 CDS005466 [1,0,0,1,0,0|0,0,2]=4 269 B7R1.1 OCC1CCCN1 CDS000339 [1,0,0,1,0,0|1,0,0]=3 270 B7R1.2 O=C1CC(CO1)O S672874 [1,0,0,1,0,0|1,0,1]=4 271 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [1,0,0,1,0,0|1,0,1]=4 272 B7R1.3 NC1CCCCC1 S512877 [1,0,0,1,0,0|2,0,0]=4 273 B7R1.3 NC1CCCCC1 S669822 [1,0,0,1,0,0|2,0,0]=4 274 B7R1.3 NC1CCCCC1 S926507 [1,0,0,1,0,0|2,0,0]=4 275 B7R1.3 NC1CCCOC1 CDS009128 [1,0,0,1,0,0|1,0,0]=3 276 B7R1.3 OC1CCCSC1 S461172 [1,0,0,1,0,0|0,1,0]=3 277 B7R1.4 CC1CCCC1C R289701 [1,0,0,1,0,0|2,0,0]=4 278 B7R1.4 CC1CCCC1O CDS001174 [1,0,0,1,0,0|1,0,0]=3 279 B7R1.4 N[C@H]1COC[C@@H]1O CDS019175 [1,0,0,1,0,0|2,0,0]=4 280 B7R1.4 N[C@H]1COC[C@H]1O CBR01676 [1,0,0,1,0,0|2,0,0]=4 281 B7R1.4 OC1C=CCC1O PH007055 [1,0,0,1,0,0|0,0,2]=4 282 B7R1.4 O[C@H]1CNC[C@@H]1O CDS018735 [1,0,0,1,0,0|1,0,0]=3 283 B7R1.21 CCCC1(CC1)N CBR00865 [1,0,0,1,0,0|2,0,0]=4 284 B7R1.22 CCC(N)C1CC1 CBR01739 [1,0,0,1,0,0|2,0,0]=4 285 B7R1.25 CC1(CSC1)CO SYX00240 [1,0,0,1,0,0|2,0,0]=4 286 B7R1.7 CCCNC1CC1 CBR00141 [1,0,0,1,0,0|2,0,0]=4 287 B7R1.7 CCNCC1CC1 CBR01783 [1,0,0,1,0,0|2,0,0]=4 288 B7R1.14 CC1(CCCN1)C CDS009329 [1,0,0,1,0,0|2,0,0]=4 289 B7R1.18 CC(O)C1CCC1 CDS021460 [1,0,0,1,0,0|0,0,0]=2 290 B7R1.20 CC(=O)CC1CC1 PH014420 [1,0,0,1,0,0|0,0,2]=4 291 B7R1.20 O=C(O)CC1CC1 CDS000888 [1,0,0,1,0,0|0,0,2]=4 292 B7R1.23 CCC1CC1(Br)Br R156574 [1,0,0,1,0,0|2,0,0]=4 293 B7R1.24 C1CNCCOC1 CDS001609 [1,0,0,1,0,0|1,0,0]=3 294 B7R1.24 C1CNCCSC1 SYX00228 [1,0,0,1,0,0|1,1,0]=4 295 B9R1.2 CC1CCCC(C1)CBr CDS021385 [0,1,0,1,0,0|2,0,0]=4 296 B9R1.2 CN1CCCC(C1)CBr CBR01438 [0,1,0,1,0,0|2,0,0]=4 297 B9R1.2 CN1CCNC(C1)CO CDS008722 [0,1,0,1,0,0|2,0,0]=4 298 B9R1.2 CN1CCOC(C1)CN CBR01836 [0,1,0,1,0,0|2,0,0]=4 299 B9R1.7 CCCN1CCC(C1)N CBR01729 [0,1,0,1,0,0|2,0,0]=4 300 B9R1.8 BrCCC1CCCCN1 CBR00714 [0,1,0,1,0,0|2,0,0]=4 301 B9R1.8 C=CCC1COCCO1 PH007722 [0,1,0,1,0,0|2,0,0]=4 302 B9R1.8 CCOC1CCCCO1 S359033 [0,1,0,1,0,0|1,0,0]=3 303 B9R1.8 CNCC1CCCCO1 CDS005693 [0,1,0,1,0,0|1,0,0]=3 304 B9R1.8 COCC1CCCCN1 CDS005671 [0,1,0,1,0,0|1,0,0]=3 305 B9R1.8 NCCC1CCCCC1 CDS013643 [0,1,0,1,0,0|2,0,0]=4 306 B9R1.8 NNCC1COCCO1 CBR01545 [0,1,0,1,0,0|2,0,0]=4 307 B9R1.8 OCCC1CCCCO1 T177393 [0,1,0,1,0,0|0,0,0]=2 308 B9R1.8 OCCC1CNCCO1 CDS009186 [0,1,0,1,0,0|1,0,0]=3 309 B9R1.12 CCCCC1OCCO1 T330108 [0,1,0,1,0,0|1,0,0]=3 310 B9R1.12 NCCCC1CCOC1 T325317 [0,1,0,1,0,0|2,0,0]=4 311 B9R1.12 OCCCC1OCCO1 T290653 [0,1,0,1,0,0|2,0,0]=4 312 B9R1.15 CC\1CCCC/C1=N\O PH001354 [0,1,0,1,0,0|1,0,1]=4 313 B9R1.15 CN1CCCCC1CBr CBR01705 [0,1,0,1,0,0|2,0,0]=4 314 B9R1.15 CN1CCCCC1CCl CBR00922 [0,1,0,1,0,0|2,0,0]=4 315 B9R1.15 CN[C@@H]1CCCC[C@H]1O BBO000382 [0,1,0,1,0,0|1,0,0]=3 316 B9R1.15 N#C[C@@H]1CCCC[C@H]1O PH017201 [0,1,0,1,0,0|1,0,0]=3 317 B9R1.15 NC[C@@H]1CCCC[C@@H]1N BBO000355 [0,1,0,1,0,0|2,0,0]=4 318 B9R1.15 NC[C@@H]1CCCC[C@H]1N BBO000357 [0,1,0,1,0,0|2,0,0]=4 319 B9R1.15 NC[C@H]1CCCC[C@H]1O BBO000725 [0,1,0,1,0,0|1,0,0]=3 320 B9R1.15 NC[C@H]1CCCC[C@H]1O CDS006535 [0,1,0,1,0,0|1,0,0]=3 321 B9R1.15 OC[C@H]1CCNC[C@H]1O CBR01689 [0,1,0,1,0,0|1,0,0]=3 322 B9R1.33 CCO[C@H]1COC[C@@H]1N CBR02385 [0,1,0,1,0,0|2,0,0]=4 323 B9R1.49 ClC1CCCC(CC1)Cl T170011 [0,1,0,1,0,0|2,0,0]=4 324 B9R1.50 BrC1CCCCCCC1 PH011377 [0,1,0,1,0,0|2,0,0]=4 325 B9R1.50 OC1CC=CCCOC1 T168807 [0,1,0,1,0,0|0,0,1]=3 326 B9R1.50 OC1CCCCCOC1 T168815 [0,1,0,1,0,0|0,0,0]=2 327 B9R1.69 CC1CC(CCC1O)O PH007017 [0,1,0,1,0,0|1,0,0]=3 328 B9R1.69 CC1CCC(C(C1)C)O S436828 [0,1,0,1,0,0|1,0,0]=3 329 B9R1.134 CCCC1(CCCC1)O S416991 [0,1,0,1,0,0|1,0,0]=3 330 B9R1.134 NCCC1(CCCC1)O CBR00021 [0,1,0,1,0,0|1,0,0]=3 331 B9R1.3 CC1CCCC(C1C)N PH010573 [0,1,0,1,0,0|2,0,0]=4 332 B9R1.3 CC1CCCC(C1N)C PH016106 [0,1,0,1,0,0|2,0,0]=4 333 B9R1.3 CC1OCCC(C1O)O PH008649 [0,1,0,1,0,0|0,0,0]=2 334 B9R1.5 O[C@@H]1CCCCC[C@H]1O S435201 [0,1,0,1,0,0|0,0,0]=2 335 B9R1.202 C[C@@]1(CCCC1=O)CO T218286 [0,1,0,1,0,0|1,0,1]=4 336 B9R1.202 C[C@H]1CNC[C@]1(C)CO PH018942 [0,1,0,1,0,0|1,0,0]=3 337 B9R1.1 CCC1CCC(CC1)N CDS002619 [0,1,0,1,0,0|2,0,0]=4 338 B9R1.1 CCC1CCC(CC1)O S504939 [0,1,0,1,0,0|1,0,0]=3 339 B9R1.1 CCN1CCC(CC1)C S647713 [0,1,0,1,0,0|2,0,0]=4 340 B9R1.1 CCN1CCC(CC1)O CDS021469 [0,1,0,1,0,0|1,0,0]=3 341 B9R1.1 CC[C@H]1CC[C@@H](CC1)O CDS000137 [0,1,0,1,0,0|1,0,0]=3 342 B9R1.1 COC1CC=C(CC1)C T196010 [0,1,0,1,0,0|1,0,1]=4 343 B9R1.1 COC1CCC(CC1)N CDS024278 [0,1,0,1,0,0|2,0,0]=4 344 B9R1.1 N1CC(CCC1C)CC S361844 [0,1,0,1,0,0|2,0,0]=4 345 B9R1.1 O=C1CCC(CC1)CO CDS017814 [0,1,0,1,0,0|1,0,1]=4 346 B9R1.1 OC[C@H]1CC[C@@H](CC1)O T184683 [0,1,0,1,0,0|1,0,0]=3 347 B9R1.1 OC[C@H]1CC[C@H](CC1)O T184624 [0,1,0,1,0,0|1,0,0]=3 348 B9R1.21 CCC1=NOC(C1)CBr CBR01314 [0,1,0,1,0,0|1,0,1]=4 349 B9R1.21 CCN1CCC(C1)CBr CBR01704 [0,1,0,1,0,0|2,0,0]=4 350 B9R1.21 CCN1CCC(C1)CCl CBR00305 [0,1,0,1,0,0|2,0,0]=4 351 B9R1.21 CCN1CCC(C1)CO CBR00419 [0,1,0,1,0,0|1,0,0]=3 352 B9R1.21 OCC1CCC(C1)CO T237035 [0,1,0,1,0,0|1,0,0]=3 353 B9R1.89 CCC1CCCNCC1 CBR01788 [0,1,0,1,0,0|2,0,0]=4 354 B9R1.89 CNC1CCCCCC1 CBR00882 [0,1,0,1,0,0|2,0,0]=4 355 B9R1.89 O=CC1CCCCCC1 PH015086 [0,1,0,1,0,0|1,0,1]=4 356 B9R1.89 OCC1CNCCCO1 CDS020100 [0,1,0,1,0,0|0,0,0]=2 357 B9R1.89 OCC1CNCCOC1 PH019466 [0,1,0,1,0,0|1,0,0]=3 358 B9R1.118 CC1(CC=CCC1)CO S375322 [0,1,0,1,0,0|1,0,1]=4 359 B9R1.118 CC1(CCNCC1)CO CBR01674 [0,1,0,1,0,0|1,0,0]=3 360 B9R1.118 CC1(COCOC1)CO S414972 [0,1,0,1,0,0|2,0,0]=4 361 B9R1.118 CCC1(CCCCC1)O S408468 [0,1,0,1,0,0|1,0,0]=3 362 B9R1.118 CCC1(CCCNC1)O CBR00014 [0,1,0,1,0,0|1,0,0]=3 363 B9R1.118 CCC1(CCNCC1)C CBR00049 [0,1,0,1,0,0|2,0,0]=4 364 B9R1.118 NC1(CCOCC1)CO PHB00225 [0,1,0,1,0,0|1,0,0]=3 365 B9R1.118 NCC1(CCOCC1)F PHB00226 [0,1,0,1,0,0|2,0,0]=4 366 B9R1.6 CC(C)C1CCCCN1 PH003734 [0,1,0,1,0,0|2,0,0]=4 367 B9R1.6 CC(C)C1OCCCO1 S864714 [0,1,0,1,0,0|2,0,0]=4 368 B9R1.6 CC(O)C1=CCCCC1 PH015453 [0,1,0,1,0,0|1,0,1]=4 369 B9R1.6 CC(O)C1=CCCCO1 T242993 [0,1,0,1,0,0|0,0,2]=4 370 B9R1.6 CC(O)C1C=CCCC1 T181412 [0,1,0,1,0,0|1,0,1]=4 371 B9R1.6 O=C(O)C1CCCCO1 CDS015473 [0,1,0,1,0,0|0,0,1]=3 372 B9R1.6 O=C(O)C1CNCCO1 CDS017627 [0,1,0,1,0,0|1,0,1]=4 373 B9R1.40 CC1(CCCCC1O)O S352799 [0,1,0,1,0,0|0,0,0]=2 374 B9R1.40 CC1(CNCCC1O)C PHB00253 [0,1,0,1,0,0|2,0,0]=4 375 B9R1.40 CC1CCCCC1(F)F MNO000101 [0,1,0,1,0,0|2,0,0]=4 376 B9R1.40 OC1(CCOCC1F)O PHB00290 [0,1,0,1,0,0|2,0,0]=4 377 B9R1.112 N[C@@H](CC1CC1)C(=O)O CDS007244 [0,1,0,1,0,0|1,0,1]=4 378 B9R1.163 O=C(O)C1(CCCC1)O CBR00072 [0,1,0,1,0,0|0,0,1]=3 379 B9R1.163 O=C(O)C1(CCSC1)O PH001084 [0,1,0,1,0,0|1,0,1]=4 380 B9R1.10 CN1CCC(CC1)(C)O CDS020686 [0,1,0,1,0,0|2,0,0]=4 381 B9R1.125 C[C@]1(CCC(=O)O1)CO T272442 [0,1,0,1,0,0|1,0,1]=4 382 B9R1.133 CC1(OCC(O1)CI)C PH002948 [0,1,0,1,0,0|2,0,0]=4 383 B9R1.133 CC1(OC[C@@H](O1)CN)C CDS008851 [0,1,0,1,0,0|2,0,0]=4 384 B9R1.133 CC1(SCC(S1)CO)C T152781 [0,1,0,1,0,0|1,1,0]=4 385 B9R1.204 CCC1(CCNC1)CO PH017422 [0,1,0,1,0,0|2,0,0]=4 386 B9R1.204 NCC1(CCCC1)CO CDS008391 [0,1,0,1,0,0|1,0,0]=3 387 B9R1.148 CC1(CCCCCC1)O S411949 [0,1,0,1,0,0|1,0,0]=3 388 B9R2.20 [C@@H]1(C=CC2C1CC2)O T178195 [0,0,0,2,0,0|1,0,1]=4 389 B9R2.20 [C@@H]1(C=C[C@H]2[C@@H]1CC2)O T283223 [0,0,0,2,0,0|1,0,1]=4 390 B9R2.20 [C@H]12C=C[C@H]([C@H]1CC2)O T167185 [0,0,0,2,0,0|1,0,1]=4 391 B9R2.39 [C@@H]12CCN(C1)C[C@H]2O PH007931 [0,0,0,2,0,0|2,0,0]=4 392 B9R2.68 C1CC2CCC(C1)O2 T173541 [0,0,0,2,0,0|1,0,0]=3 393 B9R2.68 C1C[C@@H]2CNC[C@H]1O2 CDS019254 [0,0,0,2,0,0|1,0,0]=3 394 B9R2.68 C1C[C@H]2CNC[C@@H]1C2 CBR01679 [0,0,0,2,0,0|2,0,0]=4 395 B9R2.68 [C@@H]12CC[C@@H](O1)CNC2 CDS010649 [0,0,0,2,0,0|1,0,0]=3 396 B9R2.123 C1(C2C1CCCC2)C T180793 [0,0,0,2,0,0|2,0,0]=4 397 B9R2.19 O=C1CCC2CC1O2 T173428 [0,0,0,2,0,0|0,0,2]=4 398 B9R2.21 O[C@@H]1C=C[C@H]2C[C@H]2C1 T187186 [0,0,0,2,0,0|1,0,1]=4 399 B9R2.52 C1OC[C@@H]2O[C@@H]2CO1 PH008800 [0,0,0,2,0,0|1,0,0]=3