0 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.3 C(=O)C(=C)CCCC R425885 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.3 C=C(CC)CCCC CDS000215 [0,0,0,0,0,0|1,0,0]=1 3 B7R0.3 C=CCCC(O)CC PH011335 [0,0,0,0,0,0|0,0,4]=4 4 B7R0.3 C=CCOC(=O)CBr PH008698 [0,0,0,0,0,0|2,0,2]=4 5 B7R0.3 CCC#CC(=O)OC T242845 [0,0,0,0,0,0|1,0,2]=3 6 B7R0.3 CCCCC(N)CC CDS021471 [0,0,0,0,0,0|1,0,1]=2 7 B7R0.3 CCCNC(=O)CCl OTV000047 [0,0,0,0,0,0|2,0,0]=2 8 B7R0.3 CCCNC(=S)NC S512176 [0,0,0,0,0,0|2,1,0]=3 9 B7R0.3 CCCN[C@@H](C)CO PH014617 [0,0,0,0,0,0|3,0,1]=4 10 B7R0.3 CCCN[C@H](C)CO PH014618 [0,0,0,0,0,0|3,0,1]=4 11 B7R0.3 CCCOC(=O)CBr PH011324 [0,0,0,0,0,0|2,0,0]=2 12 B7R0.3 CCCOC(=O)CCl S431443 [0,0,0,0,0,0|2,0,0]=2 13 B7R0.3 CCCOC(=O)CN PH019063 [0,0,0,0,0,0|2,0,0]=2 14 B7R0.3 CCCSC(C)CC S570672 [0,0,0,0,0,0|2,0,1]=3 15 B7R0.3 CCOCC(=O)OC EME00071 [0,0,0,0,0,0|2,0,0]=2 16 B7R0.3 CCOCC(O)CCl S379220 [0,0,0,0,0,0|2,0,2]=4 17 B7R0.3 CCSCC(O)CO R161446 [0,0,0,0,0,0|2,0,2]=4 18 B7R0.3 CCSCC(O)CO S327050 [0,0,0,0,0,0|2,0,2]=4 19 B7R0.3 CCSCS(=O)CC S697834 [0,0,0,0,0,0|2,0,0]=2 20 B7R0.3 CNC(=O)OCCCl L163082 [0,0,0,0,0,0|3,0,0]=3 21 B7R0.3 CNC(=O)OCCO S392650 [0,0,0,0,0,0|3,0,0]=3 22 B7R0.3 CNCCC(=O)NC CBR01261 [0,0,0,0,0,0|2,0,0]=2 23 B7R0.3 COC(=O)CCC#N S369640 [0,0,0,0,0,0|2,0,1]=3 24 B7R0.3 COCCC(=O)NN CDS018970 [0,0,0,0,0,0|3,0,0]=3 25 B7R0.3 NCC(Cl)CCCCl PH010492 [0,0,0,0,0,0|3,0,1]=4 26 B7R0.3 NNC(=O)CCCO CDS001562 [0,0,0,0,0,0|3,0,0]=3 27 B7R0.3 NNC(=O)OCCO S749680 [0,0,0,0,0,0|4,0,0]=4 28 B6R0.1 C=C(CO)CCO T293814 [1,0,0,0,0,0|3,0,0]=4 29 B6R0.1 CC/C=C(\C)/CC R289574 [1,0,0,0,0,0|1,0,1]=3 30 B6R0.1 CC/C=C(\C)/CC R289582 [1,0,0,0,0,0|1,0,1]=3 31 B6R0.1 CC/C=C(\C)/CO S888702 [1,0,0,0,0,0|2,0,1]=4 32 B6R0.1 CCC(=O)COC CDS024044 [1,0,0,0,0,0|1,0,0]=2 33 B6R0.1 CCC(=O)OCS PH000959 [1,0,0,0,0,0|2,0,0]=3 34 B6R0.1 CCC(C)CCN CBR00385 [1,0,0,0,0,0|2,0,1]=4 35 B6R0.1 CCCC(C)NC PH018184 [1,0,0,0,0,0|2,0,1]=4 36 B6R0.1 CCCC(N)CC CBR01120 [1,0,0,0,0,0|1,0,1]=3 37 B6R0.1 CCNC(=O)CBr CBR01984 [1,0,0,0,0,0|2,0,0]=3 38 B6R0.1 CCNC(=O)CCl TMT00299 [1,0,0,0,0,0|2,0,0]=3 39 B6R0.1 CCNC(C)CC CBR00870 [1,0,0,0,0,0|2,0,1]=4 40 B6R0.1 CCOC(=O)NC PH010865 [1,0,0,0,0,0|2,0,0]=3 41 B6R0.1 CCOC(=O)N[O-] S859273 [1,0,0,0,0,0|3,0,0]=4 42 B6R0.1 CCSC(=O)CC CDS001498 [1,0,0,0,0,0|1,0,0]=2 43 B6R0.1 CC[C@H](N)COC PH019017 [1,0,0,0,0,0|2,0,1]=4 44 B6R0.1 CNCC(=O)NC CBR00235 [1,0,0,0,0,0|2,0,0]=3 45 B6R0.1 CNCC(=O)OC PH006931 [1,0,0,0,0,0|2,0,0]=3 46 B6R0.1 [Li]OC(=O)CCC S813958 [1,0,0,0,0,0|2,0,0]=3 47 B6R0.4 C=C(Br)CCCO T297658 [1,0,0,0,0,0|2,0,1]=4 48 B6R0.4 C=CCNC(=O)C EME00415 [1,0,0,0,0,0|1,0,2]=4 49 B6R0.4 CC(=O)NCCCl CDS001220 [1,0,0,0,0,0|2,0,0]=3 50 B6R0.4 CC(=O)OCCS S363049 [1,0,0,0,0,0|2,0,0]=3 51 B6R0.4 CC/C=C/C(=O)Cl PH009861 [1,0,0,0,0,0|1,0,2]=4 52 B6R0.4 CCC#CC(=O)C CDS000006 [1,0,0,0,0,0|0,0,2]=3 53 B6R0.4 CCCC=C(C)C S419117 [1,0,0,0,0,0|1,0,1]=3 54 B6R0.4 CCCCC(=N)N PH017352 [1,0,0,0,0,0|2,0,0]=3 55 B6R0.4 CCCCC(=S)N PH000512 [1,0,0,0,0,0|1,1,0]=3 56 B6R0.4 CCCNC(=N)N L254797 [1,0,0,0,0,0|3,0,0]=4 57 B6R0.4 CCCSC(=O)C CDS000298 [1,0,0,0,0,0|1,0,0]=2 58 B6R0.4 CCCSC(C)C S570702 [1,0,0,0,0,0|2,0,1]=4 59 B6R0.4 CCNCC(=O)N S877379 [1,0,0,0,0,0|2,0,0]=3 60 B6R0.4 CCNCC(=O)N S986194 [1,0,0,0,0,0|2,0,0]=3 61 B6R0.4 CCSCC(=O)C S614262 [1,0,0,0,0,0|1,0,0]=2 62 B6R0.4 CNCCC(=O)O CDS013939 [1,0,0,0,0,0|2,0,0]=3 63 B6R0.4 COCCC(=N)N CBR01198 [1,0,0,0,0,0|3,0,0]=4 64 B6R0.4 CSCCC(=O)Cl CDS000414 [1,0,0,0,0,0|2,0,0]=3 65 B6R0.4 CSCCC(C)C S351520 [1,0,0,0,0,0|2,0,1]=4 66 B6R0.4 N#CCCC(=O)O CDS009069 [1,0,0,0,0,0|2,0,1]=4 67 B6R0.4 NC(=O)CCCCl OTV000845 [1,0,0,0,0,0|2,0,0]=3 68 B6R0.4 NC(=O)NCCCl CDS000493 [1,0,0,0,0,0|3,0,0]=4 69 B6R0.4 O=C(O)CCCS CDS004545 [1,0,0,0,0,0|2,0,0]=3 70 B6R0.6 C=C=CCCCO CVT00100 [1,0,0,0,0,0|1,0,2]=4 71 B6R0.6 CCCCCSC S357952 [1,0,0,0,0,0|1,0,1]=3 72 B6R0.6 CCCCNC=O S550981 [1,0,0,0,0,0|2,0,1]=4 73 B6R0.6 CCCCSC#N S449814 [1,0,0,0,0,0|2,0,1]=4 74 B6R0.6 CCCNCCC R580155 [1,0,0,0,0,0|1,0,1]=3 75 B6R0.6 CCCSCCO S408859 [1,0,0,0,0,0|2,0,1]=4 76 B6R0.6 CCOCC[Hg]Cl S564443 [1,0,0,0,0,0|3,0,0]=4 77 B6R0.6 CCSCCCO PH017932 [1,0,0,0,0,0|2,0,0]=3 78 B6R0.6 CCS[PbH2]SCC S550000 [1,0,0,0,0,0|3,0,0]=4 79 B6R0.6 FCCCCCBr CBR02103 [1,0,0,0,0,0|2,0,1]=4 80 B8R0.1 C#CCNC(=O)CCCl S893137 [0,1,0,0,0,0|1,0,2]=4 81 B8R0.1 C#CCNC(=O)COC CDS023428 [0,1,0,0,0,0|1,0,2]=4 82 B8R0.1 C/C=C\C(O)CCCC S364290 [0,1,0,0,0,0|0,0,3]=4 83 B8R0.1 C=CCNC(=O)OCC S361445 [0,1,0,0,0,0|1,0,2]=4 84 B8R0.1 CC=CC(=O)NCCC T173770 [0,1,0,0,0,0|1,0,1]=3 85 B8R0.1 CCCC(O)CCCO S838322 [0,1,0,0,0,0|1,0,2]=4 86 B8R0.1 CCCCC(=O)CCC S456489 [0,1,0,0,0,0|0,0,0]=1 87 B8R0.1 CCCCN(C)CCN PH014575 [0,1,0,0,0,0|2,0,0]=3 88 B8R0.1 CCCCN(C)CCO PH017931 [0,1,0,0,0,0|2,0,0]=3 89 B8R0.1 CCCNC(=O)NCC S805858 [0,1,0,0,0,0|1,0,0]=2 90 B8R0.1 CCCNC(=O)OCC S361909 [0,1,0,0,0,0|1,0,0]=2 91 B8R0.1 CCOC(=O)CCC#N PH003642 [0,1,0,0,0,0|1,0,1]=3 92 B8R0.1 CCOC(=O)CCOC CDS025273 [0,1,0,0,0,0|1,0,0]=2 93 B8R0.1 CCOC(=O)CSC#N PH001910 [0,1,0,0,0,0|2,0,1]=4 94 B8R0.1 CCOC(=O)NCCO S391980 [0,1,0,0,0,0|2,0,0]=3 95 B8R0.1 N#CCC(=O)NCCO S550701 [0,1,0,0,0,0|2,0,1]=4 96 B8R0.3 CCCC(=O)C(Br)CC PH011136 [0,1,0,0,0,0|1,0,2]=4 97 B8R0.3 CCCC(O)C(=O)CC PH008572 [0,1,0,0,0,0|0,0,0]=1 98 B8R0.3 CCCC(O)C(C)CC S412430 [0,1,0,0,0,0|1,0,1]=3 99 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [0,1,0,0,0,0|1,0,0]=2 100 B8R0.3 CCN(C)C(C)CCN CBR01373 [0,1,0,0,0,0|3,0,0]=4 101 B8R0.6 C#CCCCC(=O)OC T287598 [0,1,0,0,0,0|1,0,1]=3 102 B8R0.6 C=CC(=O)OCCCC S444715 [0,1,0,0,0,0|0,0,2]=3 103 B8R0.6 CCC(C)CNCCO S393967 [0,1,0,0,0,0|2,0,1]=4 104 B8R0.6 CCC/C=C/C(=O)OC R436038 [0,1,0,0,0,0|1,0,1]=3 105 B8R0.6 CCCCCC(=O)NN S849049 [0,1,0,0,0,0|2,0,0]=3 106 B8R0.6 CCCCCC(=O)SC CDS010601 [0,1,0,0,0,0|1,0,0]=2 107 B8R0.6 CCCCNC(=O)CCl TMT00394 [0,1,0,0,0,0|1,0,0]=2 108 B8R0.6 CCCCNC(=O)OC S352683 [0,1,0,0,0,0|1,0,0]=2 109 B8R0.6 CCCCOC(=O)CCl S431451 [0,1,0,0,0,0|1,0,0]=2 110 B8R0.6 CCCCOC(=O)CS S436992 [0,1,0,0,0,0|1,0,0]=2 111 B8R0.6 CCCCSC(C)CC S570613 [0,1,0,0,0,0|1,0,1]=3 112 B8R0.6 CCOCCC(=O)OC PH000125 [0,1,0,0,0,0|1,0,0]=2 113 B8R0.6 CCOCCC(O)CC S347981 [0,1,0,0,0,0|0,0,2]=3 114 B8R0.6 CCSCCC(=O)OC S365688 [0,1,0,0,0,0|1,0,0]=2 115 B8R0.6 COC(=O)CCN=C=O PH010957 [0,1,0,0,0,0|2,0,1]=4 116 B8R0.6 COC(=O)CNCC#N CDS021131 [0,1,0,0,0,0|2,0,1]=4 117 B8R0.6 COC(=O)NCCC#N T284297 [0,1,0,0,0,0|2,0,1]=4 118 B8R0.8 CCCCC(=O)N(C)C S939811 [0,1,0,0,0,0|1,0,0]=2 119 B8R0.8 CCCCC(C)C(C)O S374199 [0,1,0,0,0,0|1,0,1]=3 120 B8R0.8 CN(C)C(=O)CCCN CBR00927 [0,1,0,0,0,0|2,0,0]=3 121 B8R0.8 COCCC(=O)C(C)C CDS024032 [0,1,0,0,0,0|1,0,0]=2 122 B8R0.9 C=C(C)CNC(=O)CCl PH008781 [0,1,0,0,0,0|2,0,1]=4 123 B8R0.9 C=CC(=O)OCC(C)O S511951 [0,1,0,0,0,0|1,0,2]=4 124 B8R0.9 CC(=O)OCC(=O)CCl CDS000183 [0,1,0,0,0,0|2,0,1]=4 125 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [0,1,0,0,0,0|2,0,0]=3 126 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,1,0,0,0,0|1,0,1]=3 127 B8R0.9 CCC(=O)COC(=O)C S362409 [0,1,0,0,0,0|1,0,1]=3 128 B8R0.9 CCC(O)CCC(C)C CDS000278 [0,1,0,0,0,0|0,0,2]=3 129 B8R0.9 CNC(=O)CNC(=O)C S782807 [0,1,0,0,0,0|2,0,1]=4 130 B8R0.9 COC(=O)CNC(=O)C S785687 [0,1,0,0,0,0|2,0,1]=4 131 B8R0.11 CCCCC(CC)CCl S431516 [0,1,0,0,0,0|1,0,1]=3 132 B8R0.11 CCCCC(CC)CN CDS000347 [0,1,0,0,0,0|1,0,1]=3 133 B8R0.19 CCC(C)CC(O)CC S430854 [0,1,0,0,0,0|0,0,2]=3 134 B8R0.19 CCC(C)NC(=O)CCl OTV000953 [0,1,0,0,0,0|2,0,0]=3 135 B8R0.19 CCC(C)NC(=O)NC S724750 [0,1,0,0,0,0|2,0,0]=3 136 B8R0.19 CC[C@H](C)C[C@H](C)CO T297186 [0,1,0,0,0,0|2,0,1]=4 137 B8R0.25 CCCCC(C)(O)CC S433217 [0,1,0,0,0,0|0,0,2]=3 138 B8R0.25 CCCCS(=O)(=O)CC S775738 [0,1,0,0,0,0|1,0,0]=2 139 B8R1.1 CCC1CCC(C1)C R289752 [0,0,0,1,0,0|1,0,1]=3 140 B8R1.1 CCC1CNC(=O)C1 CBR00057 [0,0,0,1,0,0|1,0,0]=2 141 B8R1.1 CCC1COC(=O)N1 CBR02121 [0,0,0,1,0,0|2,0,0]=3 142 B8R1.1 CCN1CCC(C1)N CBR01844 [0,0,0,1,0,0|2,0,1]=4 143 B8R1.1 CN1CCC(C1)CBr CBR01706 [0,0,0,1,0,0|3,0,0]=4 144 B8R1.1 CN1CCC(C1)CCl CBR01971 [0,0,0,1,0,0|3,0,0]=4 145 B8R1.1 CNC1CCN(C1)C CDS000172 [0,0,0,1,0,0|3,0,0]=4 146 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [0,0,0,1,0,0|2,0,0]=3 147 B8R1.1 O=C1CC(CN1)CO CDS002555 [0,0,0,1,0,0|2,0,0]=3 148 B8R1.1 O=C1CCC(O1)CCl PH010125 [0,0,0,1,0,0|2,0,0]=3 149 B8R1.1 O=C1OCC(O1)CCl S416657 [0,0,0,1,0,0|3,0,0]=4 150 B8R1.2 CCC1=NCCCS1 PH008217 [0,0,0,1,0,0|1,1,0]=3 151 B8R1.2 CCC1=NOCCO1 PH016313 [0,0,0,1,0,0|2,0,1]=4 152 B8R1.2 CCC1CNCCN1 CBR00969 [0,0,0,1,0,0|2,0,1]=4 153 B8R1.2 CCC1CNCCO1 CDS009046 [0,0,0,1,0,0|1,0,2]=4 154 B8R1.2 CCC1NCCCS1 T149683 [0,0,0,1,0,0|1,1,1]=4 155 B8R1.2 NCC1=CCCCC1 CBR00863 [0,0,0,1,0,0|2,0,0]=3 156 B8R1.2 NCC1CCCCO1 CDS006458 [0,0,0,1,0,0|1,0,2]=4 157 B8R1.2 NCC1CCCCO1 CDS006719 [0,0,0,1,0,0|1,0,2]=4 158 B8R1.2 SCC1CCCCC1 CDS020661 [0,0,0,1,0,0|2,0,1]=4 159 B8R1.2 SCN1CCCCC1 S302953 [0,0,0,1,0,0|3,0,0]=4 160 B8R1.3 CC1=CCC(CC1)Cl S109576 [0,0,0,1,0,0|2,0,1]=4 161 B8R1.3 CC1=NNC(=O)CC1 R750921 [0,0,0,1,0,0|2,0,1]=4 162 B8R1.3 CC1CCC(CC1)Br CDS001451 [0,0,0,1,0,0|1,0,1]=3 163 B8R1.3 CC1CCC(CC1)N T138053 [0,0,0,1,0,0|1,0,1]=3 164 B8R1.3 CN1CCC(CC1)Cl CDS003957 [0,0,0,1,0,0|2,0,1]=4 165 B8R1.3 CN1CCC(CC1)N CDS000065 [0,0,0,1,0,0|2,0,1]=4 166 B8R1.3 C[C@H]1CC[C@@H](CC1)N CDS019932 [0,0,0,1,0,0|1,0,1]=3 167 B8R1.3 ClC1CCC(CC1)Cl PH011417 [0,0,0,1,0,0|2,0,1]=4 168 B8R1.3 NC1CCC(=O)CC1 CDS009700 [0,0,0,1,0,0|1,0,0]=2 169 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [0,0,0,1,0,0|2,0,0]=3 170 B8R1.3 N[C@H]1CC[C@@H](CC1)O CDS003274 [0,0,0,1,0,0|1,0,2]=4 171 B8R1.3 N[C@H]1CC[C@H](CC1)O CDS019704 [0,0,0,1,0,0|1,0,2]=4 172 B8R1.3 O=C1CCC(CC1)O T292184 [0,0,0,1,0,0|1,0,0]=2 173 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,0,0,1,0,0|2,0,0]=3 174 B8R1.5 CC1SCCNC1=O R305707 [0,0,0,1,0,0|2,0,0]=3 175 B8R1.5 FC1=C(CCCC1)Br S896187 [0,0,0,1,0,0|2,0,1]=4 176 B8R1.5 FC1CCCCC1Br CDS002897 [0,0,0,1,0,0|2,0,1]=4 177 B8R1.5 NC1CCCNC1=O CDS020148 [0,0,0,1,0,0|2,0,0]=3 178 B8R1.5 N[C@@H]1CCCC[C@H]1O CDS003416 [0,0,0,1,0,0|1,0,2]=4 179 B8R1.5 N[C@H]1CCCC[C@@H]1O CDS003415 [0,0,0,1,0,0|1,0,2]=4 180 B8R1.5 N[C@H]1CCCC[C@H]1N R750832 [0,0,0,1,0,0|2,0,1]=4 181 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [0,0,0,1,0,0|2,0,0]=3 182 B8R1.5 O=C1CCOCC1F SYX00096 [0,0,0,1,0,0|2,0,0]=3 183 B8R1.5 OC1CCCC=C1Br T272590 [0,0,0,1,0,0|2,0,1]=4 184 B8R1.5 OC1CCCCC1Br PH007482 [0,0,0,1,0,0|1,0,2]=4 185 B8R1.22 CC1=NCCCCN1 S168785 [0,0,0,1,0,0|3,0,0]=4 186 B8R1.22 CC1CCCCCO1 T168866 [0,0,0,1,0,0|2,0,1]=4 187 B8R1.22 O=C1CCSCCN1 SYX00233 [0,0,0,1,0,0|2,0,0]=3 188 B8R1.22 O=C1CNCCCN1 CDS019453 [0,0,0,1,0,0|2,0,0]=3 189 B8R1.22 O=C1CSCCSC1 CBR01192 [0,0,0,1,0,0|2,0,0]=3 190 B8R1.22 OC1CCCCCO1 S866032 [0,0,0,1,0,0|1,0,2]=4 191 B8R1.22 S=C1NCCCCN1 PH000173 [0,0,0,1,0,0|2,1,0]=4 192 B8R1.38 COC(=O)C1CCC1 S851957 [0,0,0,1,0,0|1,0,0]=2 193 B8R1.38 COC(=O)C1CNC1 CDS005119 [0,0,0,1,0,0|2,0,0]=3 194 B8R1.38 NNC(=O)C1CCC1 CBR00212 [0,0,0,1,0,0|2,0,0]=3 195 B8R1.40 CO/C(=N/C1CC1)/C T199370 [0,0,0,1,0,0|3,0,0]=4 196 B8R1.40 NCC(=O)NC1CC1 CBR00910 [0,0,0,1,0,0|2,0,0]=3 197 B8R1.50 CC1=NOC(=O)C1C PH007712 [0,0,0,1,0,0|2,0,1]=4 198 B8R1.50 CC1C(=O)COC1=O S839418 [0,0,0,1,0,0|2,0,1]=4 199 B8R1.50 CC1CCC(C1O)O S352810 [0,0,0,1,0,0|1,0,2]=4 200 B8R1.50 C[C@H]1[C@@H](CC[C@H]1O)C T297410 [0,0,0,1,0,0|0,0,2]=3 201 B8R1.52 C[N+]1(CCCC1)CI S866067 [0,0,0,1,0,0|3,0,0]=4 202 B8R1.83 COC(=O)C1CC1C EME00059 [0,0,0,1,0,0|1,0,0]=2 203 B5R0.1 C=C(C)CSC S866024 [2,0,0,0,0,0|2,0,0]=4 204 B5R0.1 CC(=O)CCN OTV000740 [2,0,0,0,0,0|1,0,0]=3 205 B5R0.1 CNCC(=O)C CBR02406 [2,0,0,0,0,0|1,0,0]=3 206 B5R0.1 COCC(=O)N S371874 [2,0,0,0,0,0|2,0,0]=4 207 B5R0.1 NCCC(=O)N CDS000027 [2,0,0,0,0,0|2,0,0]=4 208 B5R0.2 C(=O)CCC=C CDS000721 [2,0,0,0,0,0|0,0,2]=4 209 B5R0.2 C=CCNCC PH014544 [2,0,0,0,0,0|1,0,1]=4 210 B5R0.2 C=CCSCC S620327 [2,0,0,0,0,0|1,0,1]=4 211 B5R0.2 CCC/C=N/O S429139 [2,0,0,0,0,0|2,0,0]=4 212 B5R0.2 CCCCSC S447420 [2,0,0,0,0,0|1,0,0]=3 213 B5R0.2 CCCC[Hg]Cl S829617 [2,0,0,0,0,0|2,0,0]=4 214 B5R0.2 CCCNCC CDS000615 [2,0,0,0,0,0|1,0,0]=3 215 B5R0.2 CCCOCC CDS000380 [2,0,0,0,0,0|1,0,0]=3 216 B5R0.2 CCNNCC S814563 [2,0,0,0,0,0|2,0,0]=4 217 B5R0.2 CCOCCN CDS000379 [2,0,0,0,0,0|2,0,0]=4 218 B5R0.2 CCSCCO PH011451 [2,0,0,0,0,0|2,0,0]=4 219 B5R0.2 CNCCCBr PH013730 [2,0,0,0,0,0|2,0,0]=4 220 B5R0.2 COCCSC S698245 [2,0,0,0,0,0|2,0,0]=4 221 B5R0.3 CCC(=O)CO R277614 [2,0,0,0,0,0|1,0,0]=3 222 B5R0.3 CCC(N)CC TMT00064 [2,0,0,0,0,0|1,0,1]=4 223 B5R0.3 CCN(O)CC S623067 [2,0,0,0,0,0|1,0,1]=4 224 B5R0.3 CC[Tl](Br)CC S837075 [2,0,0,0,0,0|2,0,0]=4 225 B5R0.3 CC[Tl](I)CC S837083 [2,0,0,0,0,0|2,0,0]=4 226 B5R0.3 CNC(=O)CCl OTV000964 [2,0,0,0,0,0|2,0,0]=4 227 B7R0.2 C=C(CO)CC(C)C T296279 [1,1,0,0,0,0|2,0,0]=4 228 B7R0.2 CC(C)CC(=O)C#N R260371 [1,1,0,0,0,0|1,0,1]=4 229 B7R0.2 CC(C)OC(=O)CS S593931 [1,1,0,0,0,0|2,0,0]=4 230 B7R0.2 CCC(=O)OC(C)C CDS000574 [1,1,0,0,0,0|1,0,0]=3 231 B7R0.2 CCC(O)CC(C)C S447455 [1,1,0,0,0,0|0,0,2]=4 232 B7R0.2 CCC(O)CC(C)O PH001987 [1,1,0,0,0,0|0,0,2]=4 233 B7R0.2 COC(=O)CC(C)Cl S559458 [1,1,0,0,0,0|1,0,0]=3 234 B7R0.2 COC(=O)NC(C)C PH006940 [1,1,0,0,0,0|2,0,0]=4 235 B7R0.5 C=C(CCC)C(C)C R289221 [1,1,0,0,0,0|1,0,0]=3 236 B7R0.5 CC/C=C(\C)/C(C)C R289558 [1,1,0,0,0,0|1,0,1]=4 237 B7R0.5 CCCC(=C(C)C)C R289469 [1,1,0,0,0,0|1,0,1]=4 238 B7R0.5 CCCC(C)C(C)O S433373 [1,1,0,0,0,0|1,0,1]=4 239 B7R0.5 CCOC(=O)C(Br)Br PH011431 [1,1,0,0,0,0|2,0,0]=4 240 B7R0.5 CCOC(=O)C(C)N CDS015013 [1,1,0,0,0,0|1,0,0]=3 241 B7R0.5 CCOC(=O)N(C)C PH001938 [1,1,0,0,0,0|2,0,0]=4 242 B7R0.5 CCOC(=O)N(C)N PH007944 [1,1,0,0,0,0|2,0,0]=4 243 B7R0.5 CN(C)C(=O)CCN CBR00920 [1,1,0,0,0,0|2,0,0]=4 244 B7R0.5 CNCC(=O)N(C)C CDS007544 [1,1,0,0,0,0|2,0,0]=4 245 B7R0.5 COCC(=O)C(C)C CDS024045 [1,1,0,0,0,0|1,0,0]=3 246 B7R0.5 CSCC(=O)N(C)C PH007257 [1,1,0,0,0,0|2,0,0]=4 247 B7R0.7 CCCC(Cl)CCC S563323 [1,1,0,0,0,0|1,0,1]=4 248 B7R0.7 CCCC(S)CCO CDS001520 [1,1,0,0,0,0|0,1,1]=4 249 B7R0.7 CCCS(=O)CCC S440973 [1,1,0,0,0,0|1,0,0]=3 250 B7R0.7 CCNC(=O)CC#N OTV000131 [1,1,0,0,0,0|1,0,1]=4 251 B7R0.7 CCOC(=O)CCI T255378 [1,1,0,0,0,0|1,0,0]=3 252 B7R0.7 CCOC(=O)CNC PH000310 [1,1,0,0,0,0|1,0,0]=3 253 B7R0.7 CCOC(=O)CNN CDS009912 [1,1,0,0,0,0|2,0,0]=4 254 B7R0.7 CCOC(=O)NNC PH007943 [1,1,0,0,0,0|2,0,0]=4 255 B7R0.7 CCOC(=O)NOC PH005154 [1,1,0,0,0,0|2,0,0]=4 256 B7R0.7 CCSC(=O)SCC S189634 [1,1,0,0,0,0|1,0,0]=3 257 B7R0.10 CCC(=O)C(O)CC CDS000463 [1,1,0,0,0,0|0,0,0]=2 258 B7R0.10 CNC(C)C(=O)OC CBR01417 [1,1,0,0,0,0|2,0,0]=4 259 B7R0.10 CN[C@@H](C)C(=O)OC CDS015644 [1,1,0,0,0,0|2,0,0]=4 260 B7R0.10 COC(=O)[C@H](N)CS PH013124 [1,1,0,0,0,0|2,0,0]=4 261 B7R0.10 [C@H](O)(CO)C(=O)CO R426385 [1,1,0,0,0,0|2,0,0]=4 262 B7R0.11 CCCC(C)(C)CC R289418 [1,1,0,0,0,0|1,0,1]=4 263 B7R0.11 CCCC(C)(O)CC S426865 [1,1,0,0,0,0|0,0,2]=4 264 B7R0.11 CCC[N+](C)(C)CC S765708 [1,1,0,0,0,0|2,0,0]=4 265 B7R0.11 CCS(=O)(=O)CCCl CDS011744 [1,1,0,0,0,0|2,0,0]=4 266 B7R0.11 CCS(=O)(=O)CCN CBR00923 [1,1,0,0,0,0|2,0,0]=4 267 B7R0.11 CCS(=O)(=O)CCO PH010969 [1,1,0,0,0,0|2,0,0]=4 268 B7R0.4 C#CCOCC(=O)C S38874 [1,1,0,0,0,0|0,0,2]=4 269 B7R0.4 C/C(=C\CCCBr)/Br S877557 [1,1,0,0,0,0|1,0,1]=4 270 B7R0.4 C=C(Br)CCCCBr S881252 [1,1,0,0,0,0|1,0,1]=4 271 B7R0.4 C=CCCOC(=O)C S510343 [1,1,0,0,0,0|0,0,2]=4 272 B7R0.4 CC(=O)NCCCO OTV000276 [1,1,0,0,0,0|1,0,0]=3 273 B7R0.4 CC(=O)OCCCS S786683 [1,1,0,0,0,0|1,0,0]=3 274 B7R0.4 CCC/C=C/C(=O)C CDS001219 [1,1,0,0,0,0|0,0,1]=3 275 B7R0.4 CCC/C=C/C(=O)N PH008310 [1,1,0,0,0,0|1,0,1]=4 276 B7R0.4 CCCCCC(=N)N CBR01197 [1,1,0,0,0,0|2,0,0]=4 277 B7R0.4 CCCCCC(C)Cl CDS000285 [1,1,0,0,0,0|1,0,1]=4 278 B7R0.4 CCCCNC(=O)C CDS013581 [1,1,0,0,0,0|0,0,0]=2 279 B7R0.4 CCCCNC(=S)N S565970 [1,1,0,0,0,0|1,1,0]=4 280 B7R0.4 CCCCSC(=N)N S500534 [1,1,0,0,0,0|2,0,0]=4 281 B7R0.4 CCCCSC(=N)N S557153 [1,1,0,0,0,0|2,0,0]=4 282 B7R0.4 CCCCSC(C)C S570605 [1,1,0,0,0,0|1,0,1]=4 283 B7R0.4 CCCNC[C@@H](C)O PH016360 [1,1,0,0,0,0|0,0,2]=4 284 B7R0.4 CCCSCC(C)C S547131 [1,1,0,0,0,0|1,0,1]=4 285 B7R0.4 CCOCCC(=N)N PH016244 [1,1,0,0,0,0|2,0,0]=4 286 B7R0.4 CCOCCC(=O)O S448745 [1,1,0,0,0,0|1,0,0]=3 287 B7R0.4 CN(C)CCCCN CDS013751 [1,1,0,0,0,0|2,0,0]=4 288 B7R0.4 CNCCCC(=O)O PH006886 [1,1,0,0,0,0|1,0,0]=3 289 B7R0.4 COCCCC(=O)O CDS021485 [1,1,0,0,0,0|1,0,0]=3 290 B7R0.4 COCCCC(C)O S671169 [1,1,0,0,0,0|0,0,2]=4 291 B7R0.4 CSCCCC(=O)O OTV000795 [1,1,0,0,0,0|1,0,0]=3 292 B7R0.4 CSCCOC(=O)C S375721 [1,1,0,0,0,0|1,0,0]=3 293 B7R0.4 N#CCCCC(=O)O CDS007802 [1,1,0,0,0,0|1,0,1]=4 294 B7R0.4 NC(=O)CCCCO S441481 [1,1,0,0,0,0|1,0,0]=3 295 B7R0.4 NC(=O)COCCO S449792 [1,1,0,0,0,0|2,0,0]=4 296 B7R0.4 NCCNCC(=O)O CDS000144 [1,1,0,0,0,0|2,0,0]=4 297 B7R0.4 NCCOCC(=O)O T160229 [1,1,0,0,0,0|2,0,0]=4 298 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [1,1,0,0,0,0|2,0,0]=4 299 B7R0.6 CC(C)CCC(=N)N CBR00806 [1,1,0,0,0,0|2,0,0]=4 300 B7R0.6 CC(C)CCC(=N)N PH014985 [1,1,0,0,0,0|2,0,0]=4 301 B7R0.6 CC(C)CCC(=O)Cl PH015411 [1,1,0,0,0,0|1,0,0]=3 302 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [1,1,0,0,0,0|1,0,1]=4 303 B7R0.6 CC(C)CC[C@@H](C)N S408158 [1,1,0,0,0,0|1,0,1]=4 304 B7R0.6 CC(C)COC(=O)N S362840 [1,1,0,0,0,0|2,0,0]=4 305 B7R0.6 CC(C)SCC(=O)O OTV000315 [1,1,0,0,0,0|2,0,0]=4 306 B7R0.6 CN(C)CCC(=O)O CDS000423 [1,1,0,0,0,0|2,0,0]=4 307 B7R0.6 CN(C)CCC(=O)O CDS013778 [1,1,0,0,0,0|2,0,0]=4 308 B7R0.6 CS(=O)CCS(=O)C PH008108 [1,1,0,0,0,0|2,0,0]=4 309 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [1,1,0,0,0,0|2,0,0]=4 310 B7R0.8 CCCC[N+](C)(C)C S949825 [1,1,0,0,0,0|2,0,0]=4 311 B7R0.8 CNCCS(=O)(=O)C CDS005459 [1,1,0,0,0,0|2,0,0]=4 312 B7R0.8 CS(=O)(=O)CCCN T160539 [1,1,0,0,0,0|2,0,0]=4 313 B7R0.1 C/C=C\CCCCO S310700 [1,1,0,0,0,0|0,0,1]=3 314 B7R0.1 CCCCCC[Hg]Cl S572519 [1,1,0,0,0,0|1,0,1]=4 315 B7R0.1 CCCCSCCC S367192 [1,1,0,0,0,0|0,0,1]=3 316 B7R0.1 CCCCSCCO S527408 [1,1,0,0,0,0|1,0,0]=3 317 B7R0.1 CCCOCCCN CDS000217 [1,1,0,0,0,0|1,0,1]=4 318 B7R0.1 CCOCCCNN PH019429 [1,1,0,0,0,0|2,0,0]=4 319 B7R0.1 CCSCCSCC S347876 [1,1,0,0,0,0|1,0,0]=3 320 B7R0.1 CNCCCCCO PH007838 [1,1,0,0,0,0|1,0,1]=4 321 B7R0.1 CNCCNCCO S522449 [1,1,0,0,0,0|2,0,0]=4 322 B7R0.1 COCC/C=C/CCl S359556 [1,1,0,0,0,0|1,0,1]=4 323 B7R0.1 COCCCCCO PH003271 [1,1,0,0,0,0|1,0,1]=4 324 B7R0.1 COCCOCCN CDS022898 [1,1,0,0,0,0|2,0,0]=4 325 B7R0.1 COCCSCCO PH010752 [1,1,0,0,0,0|2,0,0]=4 326 B7R0.1 NCCCNCCO S446831 [1,1,0,0,0,0|2,0,0]=4 327 B7R0.1 NCCNCCCO CDS000635 [1,1,0,0,0,0|2,0,0]=4 328 B7R0.1 OCCCNCCO S408409 [1,1,0,0,0,0|2,0,0]=4 329 B9R0.4 CC(=O)CC(=O)OCCCl PH003373 [0,2,0,0,0,0|2,0,0]=4 330 B9R0.4 CC(C)NC(=O)NCCCl R592358 [0,2,0,0,0,0|2,0,0]=4 331 B9R0.4 CCCCC(=O)CC(=O)C CDS001230 [0,2,0,0,0,0|0,0,0]=2 332 B9R0.4 CCCCC(=O)CC(=O)C S839590 [0,2,0,0,0,0|0,0,0]=2 333 B9R0.4 CCCNC(=O)CC(=O)C R466107 [0,2,0,0,0,0|1,0,0]=3 334 B9R0.4 CCCOC(=O)CC(=O)C CDS000562 [0,2,0,0,0,0|1,0,0]=3 335 B9R0.5 C(=C/C(=O)CCCC#N)\C T270555 [0,2,0,0,0,0|0,0,2]=4 336 B9R0.5 CCCCC/C(=C/CO)/I S326747 [0,2,0,0,0,0|1,0,1]=4 337 B9R0.5 CCCCCC(=O)CCC S411825 [0,2,0,0,0,0|0,0,0]=2 338 B9R0.5 CCCCCC(C)CCC S431648 [0,2,0,0,0,0|1,0,1]=4 339 B9R0.5 CCCCCC(C)CCN PH007332 [0,2,0,0,0,0|1,0,1]=4 340 B9R0.5 CCCCNC(=O)CC#N PH010800 [0,2,0,0,0,0|0,0,1]=3 341 B9R0.5 CCCCNC(=O)CCC EME00389 [0,2,0,0,0,0|0,0,0]=2 342 B9R0.5 CCCCNC(=O)CNC CBR01986 [0,2,0,0,0,0|0,0,0]=2 343 B9R0.5 CCCCNC(=O)NCC S802077 [0,2,0,0,0,0|0,0,0]=2 344 B9R0.5 CCCCNC(=O)OCC S406988 [0,2,0,0,0,0|0,0,0]=2 345 B9R0.5 CCCCOC(C)OCC S240214 [0,2,0,0,0,0|1,0,1]=4 346 B9R0.5 CCNC(=O)NCCCO S804738 [0,2,0,0,0,0|1,0,0]=3 347 B9R0.5 CCNC(=O)NCCOC S804746 [0,2,0,0,0,0|1,0,0]=3 348 B9R0.5 CCOC(=O)CCCCI S677175 [0,2,0,0,0,0|0,0,0]=2 349 B9R0.5 CCOC(=O)CCCCN CDS023812 [0,2,0,0,0,0|0,0,0]=2 350 B9R0.5 CCOC(=O)CCN=C=S CDS000897 [0,2,0,0,0,0|1,0,1]=4 351 B9R0.5 CCOC(=O)NCCCBr PH001320 [0,2,0,0,0,0|1,0,0]=3 352 B9R0.5 [C-]#[N+]CCCC(=O)OCC PH015035 [0,2,0,0,0,0|0,0,1]=3 353 B9R0.8 CCCCC(=O)C(C)CC S431486 [0,2,0,0,0,0|0,0,0]=2 354 B9R0.8 CCCCC(O)C(C)CC S417467 [0,2,0,0,0,0|0,0,2]=4 355 B9R0.8 CCCOC(=O)C(C)CC CDS000542 [0,2,0,0,0,0|1,0,0]=3 356 B9R0.18 C#CCNC(=O)CNCC PH014819 [0,2,0,0,0,0|1,0,1]=4 357 B9R0.18 C=CCCC(=O)CCC=C T272388 [0,2,0,0,0,0|0,0,2]=4 358 B9R0.18 CCCNC(=S)NCCC S521264 [0,2,0,0,0,0|1,1,0]=4 359 B9R0.18 O=C(CCCO)NCCO PH008175 [0,2,0,0,0,0|1,0,0]=3 360 B9R0.18 O=C(NCCCl)OCCCl R416347 [0,2,0,0,0,0|2,0,0]=4 361 B9R0.18 [NH2+](CC)CC(=O)OCC=C R240648 [0,2,0,0,0,0|1,0,1]=4 362 B9R0.34 C#C[C@@H](N)CC(=O)OCC PH016355 [0,2,0,0,0,0|0,0,2]=4 363 B9R0.34 C=CC[C@@H](C)CC(=O)OC PH008011 [0,2,0,0,0,0|1,0,1]=4 364 B9R0.35 CCCC(=O)C(O)CCC S705500 [0,2,0,0,0,0|0,0,0]=2 365 B9R0.35 CCCC(O)C(O)CCC PH008194 [0,2,0,0,0,0|0,0,2]=4 366 B9R0.35 CCC[C@H](N)C(=O)OCC CDS021016 [0,2,0,0,0,0|0,0,0]=2 367 B9R0.35 CCNC(=O)C(=O)NCC L158526 [0,2,0,0,0,0|1,0,1]=4 368 B9R0.40 CCCCC(CC)CC#N S374288 [0,2,0,0,0,0|1,0,1]=4 369 B9R0.40 CCCCC(CC)CNN PH013758 [0,2,0,0,0,0|1,0,1]=4 370 B9R0.40 CCCCN(C=O)CCO PH000614 [0,2,0,0,0,0|1,0,0]=3 371 B9R0.40 CCCCN(CC)CC#N S343005 [0,2,0,0,0,0|2,0,0]=4 372 B9R0.48 C=C(C)CNC(=O)NCC S805793 [0,2,0,0,0,0|1,0,1]=4 373 B9R0.48 C=C(C)CNC(=O)OCC S36022 [0,2,0,0,0,0|1,0,1]=4 374 B9R0.48 C=C(Cl)CCC(=O)OCC T277177 [0,2,0,0,0,0|0,0,2]=4 375 B9R0.6 CCCC(C)C(=O)C(C)C S433179 [0,2,0,0,0,0|0,0,0]=2 376 B9R0.6 CCCC(O)C(C)C(C)O S405051 [0,2,0,0,0,0|1,0,1]=4 377 B9R0.19 CCCC(Cl)S(=O)(=O)CC T163775 [0,2,0,0,0,0|1,0,0]=3 378 B9R0.23 COC(=O)[C@@H](N)CC(C)C PH010827 [0,2,0,0,0,0|1,0,0]=3 379 B9R0.27 CCC(=O)C(C)C(=O)OC S84574 [0,2,0,0,0,0|1,0,1]=4 380 B9R0.27 CCC(C)C(N)C(=O)OC KOB0125 [0,2,0,0,0,0|1,0,0]=3 381 B9R0.60 C=CCC(C)(C)C(=O)CC S312657 [0,2,0,0,0,0|0,0,2]=4 382 B9R0.1 C=C(Br)CCCC(=O)OC T287547 [0,2,0,0,0,0|1,0,1]=4 383 B9R0.1 CC(C)CCOC(=O)CCl S431494 [0,2,0,0,0,0|1,0,0]=3 384 B9R0.1 CC(C)CCOC(=O)CS S570311 [0,2,0,0,0,0|1,0,0]=3 385 B9R0.1 CCC(C)CCCC(C)C S765406 [0,2,0,0,0,0|1,0,1]=4 386 B9R0.1 COC(=O)CSCC(=O)C PH010376 [0,2,0,0,0,0|1,0,1]=4 387 B9R0.24 CCC(=O)NNC(=O)CC S889598 [0,2,0,0,0,0|1,0,1]=4 388 B9R0.24 CCC(C)C#CC(=O)OC T330019 [0,2,0,0,0,0|1,0,1]=4 389 B9R0.24 CCN(C)CCN(C)CC S388440 [0,2,0,0,0,0|2,0,0]=4 390 B9R0.24 CNC(=O)CCC(=O)NC S374857 [0,2,0,0,0,0|1,0,1]=4 391 B9R0.24 O=C(CCl)OCC(Br)CBr S556394 [0,2,0,0,0,0|2,0,0]=4 392 B9R0.46 CCCCC#CC(=O)OC PH000094 [0,2,0,0,0,0|1,0,0]=3 393 B9R0.46 CCCCCNC(=O)CCl S627690 [0,2,0,0,0,0|1,0,0]=3 394 B9R0.46 COC(=O)CCCCCBr S125334 [0,2,0,0,0,0|1,0,0]=3 395 B9R0.46 COCCCNC(=O)CCl PH017216 [0,2,0,0,0,0|1,0,0]=3 396 B9R0.47 CCCCCC(=O)C(C)C S357944 [0,2,0,0,0,0|0,0,0]=2 397 B9R0.47 CCCCCC(O)C(C)C S431656 [0,2,0,0,0,0|0,0,2]=4 398 B9R0.50 CCN(CC)CCCCN CDS000784 [0,2,0,0,0,0|2,0,0]=4 399 B9R0.3 CCCCC(O)C(C)(C)C S416975 [0,2,0,0,0,0|0,0,2]=4 400 B9R0.7 C=C(C)C(=O)NCC(C)O ANV00013 [0,2,0,0,0,0|1,0,1]=4 401 B9R0.7 CC(=O)C(=O)OCC(C)C PH008589 [0,2,0,0,0,0|1,0,1]=4 402 B9R0.7 CC(C)CCC(=O)C(C)C S450499 [0,2,0,0,0,0|0,0,0]=2 403 B9R0.7 CC(C)CCC(=O)C(Cl)Cl R462357 [0,2,0,0,0,0|1,0,0]=3 404 B9R0.7 CC(C)NNC(=O)C(C)C PH008978 [0,2,0,0,0,0|2,0,0]=4 405 B9R0.13 C(=C(\CC)/C(=O)C)\CCC S129674 [0,2,0,0,0,0|0,0,1]=3 406 B9R0.13 CCCC/C(=N\O)/C(=O)O PH007213 [0,2,0,0,0,0|2,0,0]=4 407 B9R0.13 CCN(CCCN)C(=O)C PH010126 [0,2,0,0,0,0|2,0,0]=4 408 B9R0.42 C=C(C)C(=O)OC(C)CC CDS010603 [0,2,0,0,0,0|1,0,1]=4 409 B9R0.42 CCC(C)OC(=O)C(Cl)Cl PH008760 [0,2,0,0,0,0|2,0,0]=4 410 B9R0.51 CCCCS(=O)(=O)C(C)Cl T163740 [0,2,0,0,0,0|1,0,0]=3 411 B9R0.21 CCC(=O)NOC(C)(C)C S287849 [0,2,0,0,0,0|2,0,0]=4 412 B9R0.21 COC(=O)CSC(C)(C)C EME00019 [0,2,0,0,0,0|2,0,0]=4 413 B9R0.43 CCC(CC)CCC(C)O S414557 [0,2,0,0,0,0|1,0,1]=4 414 B9R0.43 CCN(CC)CCC(C)N PH010254 [0,2,0,0,0,0|2,0,0]=4 415 B9R0.64 CCC(C)(O)CCC(C)C S504955 [0,2,0,0,0,0|0,0,2]=4 416 B9R0.64 CCS(=O)(=O)CCN(C)C T163368 [0,2,0,0,0,0|2,0,0]=4 417 B9R0.64 CCS(=O)(=O)CCN(C)C T163376 [0,2,0,0,0,0|2,0,0]=4 418 B9R0.26 CC/C(=N\O)/CC(C)CC S388327 [0,2,0,0,0,0|0,0,1]=3 419 B9R0.67 CCCCC(O)(CC)CC S412031 [0,2,0,0,0,0|0,0,2]=4 420 B7R1.1 CC=C1CCCC1 S431559 [1,0,0,1,0,0|1,0,1]=4 421 B7R1.1 COC1=NCCC1 PH000359 [1,0,0,1,0,0|2,0,0]=4 422 B7R1.2 CC1COC(=O)C1 PH007953 [1,0,0,1,0,0|1,0,0]=3 423 B7R1.2 CC1COC(=O)N1 CBR01603 [1,0,0,1,0,0|2,0,0]=4 424 B7R1.2 CC1OC(=O)CS1 PH007278 [1,0,0,1,0,0|2,0,0]=4 425 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [1,0,0,1,0,0|2,0,0]=4 426 B7R1.2 O=C1CC(CO1)O S672874 [1,0,0,1,0,0|2,0,0]=4 427 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [1,0,0,1,0,0|2,0,0]=4 428 B7R1.3 IC1=CCCCC1 PH008510 [1,0,0,1,0,0|1,0,1]=4 429 B7R1.3 NC1CCCCC1 S512877 [1,0,0,1,0,0|1,0,1]=4 430 B7R1.3 NC1CCCCC1 S669822 [1,0,0,1,0,0|1,0,1]=4 431 B7R1.3 NC1CCCCC1 S926507 [1,0,0,1,0,0|1,0,1]=4 432 B7R1.3 O=C1CCCNC1 CDS006090 [1,0,0,1,0,0|1,0,0]=3 433 B7R1.3 O=C1COCCN1 T160245 [1,0,0,1,0,0|2,0,0]=4 434 B7R1.3 O=C1COCCO1 PH009771 [1,0,0,1,0,0|2,0,0]=4 435 B7R1.3 O=C1CSCCN1 PH010392 [1,0,0,1,0,0|2,0,0]=4 436 B7R1.3 O=C1NCCCN1 S436712 [1,0,0,1,0,0|2,0,0]=4 437 B7R1.3 O=C1NCCCO1 CBR00063 [1,0,0,1,0,0|2,0,0]=4 438 B7R1.3 O=C1OCCCO1 S939668 [1,0,0,1,0,0|2,0,0]=4 439 B7R1.3 O=S1CCCSC1 S885002 [1,0,0,1,0,0|2,0,0]=4 440 B7R1.3 O=S1CCNCC1 CDS019871 [1,0,0,1,0,0|2,0,0]=4 441 B7R1.4 CC1=C(CCC1)Br T256854 [1,0,0,1,0,0|1,0,1]=4 442 B7R1.4 CC1CCCC1C R289701 [1,0,0,1,0,0|1,0,1]=4 443 B7R1.4 CC1CCCC1O CDS001174 [1,0,0,1,0,0|0,0,2]=4 444 B7R1.4 CN1CCNC1=O CDS006142 [1,0,0,1,0,0|2,0,0]=4 445 B7R1.4 NC1CCOC1=O CDS012715 [1,0,0,1,0,0|2,0,0]=4 446 B7R1.4 NC1CCSC1=O S784036 [1,0,0,1,0,0|2,0,0]=4 447 B7R1.4 N[C@H]1CCNC1=O CDS010107 [1,0,0,1,0,0|2,0,0]=4 448 B7R1.4 O=C1NCC[C@@H]1O CDS004995 [1,0,0,1,0,0|2,0,0]=4 449 B7R1.15 CC1NC(=O)C1C T173835 [1,0,0,1,0,0|1,0,0]=3 450 B7R1.15 CC1NC(=O)C1C T173843 [1,0,0,1,0,0|1,0,0]=3 451 B7R1.21 CCCC1(CC1)N CBR00865 [1,0,0,1,0,0|1,0,1]=4 452 B7R1.22 CCC(=O)C1CC1 CDS023679 [1,0,0,1,0,0|0,0,0]=2 453 B7R1.22 CCC(N)C1CC1 CBR01739 [1,0,0,1,0,0|1,0,1]=4 454 B7R1.22 CNC(=O)C1CC1 S261831 [1,0,0,1,0,0|1,0,0]=3 455 B7R1.22 COC(=O)N1CC1 T175501 [1,0,0,1,0,0|2,0,0]=4 456 B7R1.22 NNC(=O)C1CC1 PH010669 [1,0,0,1,0,0|2,0,0]=4 457 B7R1.22 O=C(CBr)C1CC1 TMT00623 [1,0,0,1,0,0|1,0,0]=3 458 B7R1.12 CC1CC1C(=O)N EME00444 [1,0,0,1,0,0|1,0,0]=3 459 B7R1.17 CC1CCS1(=O)=O T172936 [1,0,0,1,0,0|2,0,0]=4 460 B7R1.17 [C@@H]1(CCS1(=O)=O)C T176281 [1,0,0,1,0,0|2,0,0]=4 461 B7R1.18 CC(O)C1CCC1 CDS021460 [1,0,0,1,0,0|0,0,2]=4 462 B7R1.18 NC(=O)C1CCC1 S680745 [1,0,0,1,0,0|1,0,0]=3 463 B7R1.18 NC(=O)C1CNC1 PHB00032 [1,0,0,1,0,0|2,0,0]=4 464 B7R1.18 O=C(O)C1CCN1 CDS008419 [1,0,0,1,0,0|2,0,0]=4 465 B7R1.20 CC(=O)CC1CC1 PH014420 [1,0,0,1,0,0|0,0,0]=2 466 B7R1.20 O=C(O)CC1CC1 CDS000888 [1,0,0,1,0,0|1,0,0]=3 467 B7R1.24 C1CNCCOC1 CDS001609 [1,0,0,1,0,0|2,0,0]=4 468 B7R1.24 C1CNCCSC1 SYX00228 [1,0,0,1,0,0|2,0,0]=4 469 B9R1.2 CCC1COCC(=O)N1 CBR01631 [0,1,0,1,0,0|1,0,0]=3 470 B9R1.2 CCN1CCCC(C1)Cl S443654 [0,1,0,1,0,0|2,0,0]=4 471 B9R1.7 CCCC1=NNC(=O)C1 PH011118 [0,1,0,1,0,0|2,0,0]=4 472 B9R1.7 CCCN1CCC(C1)N CBR01729 [0,1,0,1,0,0|1,0,1]=4 473 B9R1.8 BrCCC1CCCCN1 CBR00714 [0,1,0,1,0,0|1,0,1]=4 474 B9R1.8 CCCC1=NCCCS1 PH000354 [0,1,0,1,0,0|1,1,0]=4 475 B9R1.8 CCOC1CCCCO1 S359033 [0,1,0,1,0,0|0,0,2]=4 476 B9R1.8 CNCC1CCCCO1 CDS005693 [0,1,0,1,0,0|0,0,2]=4 477 B9R1.8 COCC1CCCCN1 CDS005671 [0,1,0,1,0,0|1,0,1]=4 478 B9R1.8 ClCCN1CCCCC1 PH010519 [0,1,0,1,0,0|2,0,0]=4 479 B9R1.8 NCCC1CCCCC1 CDS013643 [0,1,0,1,0,0|1,0,1]=4 480 B9R1.8 OCCC1CCCCO1 T177393 [0,1,0,1,0,0|0,0,2]=4 481 B9R1.12 CCCCC1=NCCS1 PH008233 [0,1,0,1,0,0|0,1,0]=3 482 B9R1.12 CCCCC1OCCO1 T330108 [0,1,0,1,0,0|0,0,2]=4 483 B9R1.15 CC\1CCCC/C1=N\O PH001354 [0,1,0,1,0,0|0,0,1]=3 484 B9R1.15 CN1CCCCC1CBr CBR01705 [0,1,0,1,0,0|2,0,0]=4 485 B9R1.15 CN1CCCCC1CCl CBR00922 [0,1,0,1,0,0|2,0,0]=4 486 B9R1.15 CN[C@@H]1CCCC[C@H]1O BBO000382 [0,1,0,1,0,0|0,0,2]=4 487 B9R1.15 COC1CCCC=C1Br T261521 [0,1,0,1,0,0|1,0,1]=4 488 B9R1.15 NCC1=C(CCCC1)Cl T162965 [0,1,0,1,0,0|1,0,1]=4 489 B9R1.15 NC[C@@H]1CCCC[C@@H]1N BBO000355 [0,1,0,1,0,0|1,0,1]=4 490 B9R1.15 NC[C@@H]1CCCC[C@H]1N BBO000357 [0,1,0,1,0,0|1,0,1]=4 491 B9R1.15 NC[C@H]1CCCC[C@H]1O BBO000725 [0,1,0,1,0,0|0,0,2]=4 492 B9R1.15 NC[C@H]1CCCC[C@H]1O CDS006535 [0,1,0,1,0,0|0,0,2]=4 493 B9R1.22 CCC1CC(=O)NN1C PH013333 [0,1,0,1,0,0|1,0,0]=3 494 B9R1.27 CC[C@H]1C(=CC[C@@H]1C)Br T219673 [0,1,0,1,0,0|1,0,1]=4 495 B9R1.27 CC[C@H]1C(=CC[C@@H]1C)I T219630 [0,1,0,1,0,0|1,0,1]=4 496 B9R1.33 C=CCC1CCOC1=O T230685 [0,1,0,1,0,0|0,0,2]=4 497 B9R1.33 CCCN1CCNC1=S S762059 [0,1,0,1,0,0|1,1,0]=4 498 B9R1.33 NCCN1CCOC1=O CBR01024 [0,1,0,1,0,0|2,0,0]=4 499 B9R1.33 O=C1CCCN1CCBr CDS019689 [0,1,0,1,0,0|2,0,0]=4 500 B9R1.33 O=C1OCCN1CCO CDS013723 [0,1,0,1,0,0|2,0,0]=4 501 B9R1.49 C=C1CCCC(CC1)C T170666 [0,1,0,1,0,0|1,0,0]=3 502 B9R1.49 CC1CNC(=O)CCN1 CBR01349 [0,1,0,1,0,0|1,0,0]=3 503 B9R1.49 CN1CCCN(CC1)C S347000 [0,1,0,1,0,0|2,0,0]=4 504 B9R1.49 CN1CCNC(=O)CC1 T298867 [0,1,0,1,0,0|1,0,0]=3 505 B9R1.49 ClC1CCCC(CC1)Cl T170011 [0,1,0,1,0,0|1,0,1]=4 506 B9R1.50 BrC1CCCCCCC1 PH011377 [0,1,0,1,0,0|1,0,1]=4 507 B9R1.50 O=C1CC=CCCOC1 T168858 [0,1,0,1,0,0|0,0,2]=4 508 B9R1.50 OC1CCCCCOC1 T168815 [0,1,0,1,0,0|0,0,2]=4 509 B9R1.69 CC1CC(CCC1O)O PH007017 [0,1,0,1,0,0|0,0,2]=4 510 B9R1.69 CC1CCC(=O)C(C1)C T295450 [0,1,0,1,0,0|0,0,0]=2 511 B9R1.69 CC1CCC(C(C1)C)O S436828 [0,1,0,1,0,0|0,0,2]=4 512 B9R1.69 C[C@H]1C[C@H](COC1=O)C T269239 [0,1,0,1,0,0|1,0,0]=3 513 B9R1.75 O=C(CCCl)NC1CC1 CBR00331 [0,1,0,1,0,0|1,0,0]=3 514 B9R1.90 CCC1NC(=O)C1CC T173827 [0,1,0,1,0,0|1,0,0]=3 515 B9R1.134 CCCC1(CCCC1)O S416991 [0,1,0,1,0,0|0,0,2]=4 516 B9R1.134 NCCC1(CCCC1)O CBR00021 [0,1,0,1,0,0|0,0,2]=4 517 B9R1.183 CCOC(=O)C1CC1C R425907 [0,1,0,1,0,0|0,0,0]=2 518 B9R1.183 CCOC(=O)C1OC1C S462349 [0,1,0,1,0,0|1,0,0]=3 519 B9R1.3 CC1=C(CCCC1=O)Cl S884774 [0,1,0,1,0,0|0,0,2]=4 520 B9R1.3 CC1=C(CCCC1=O)O PH001252 [0,1,0,1,0,0|0,0,2]=4 521 B9R1.3 CC1=CCCC(C1=O)C T297577 [0,1,0,1,0,0|0,0,2]=4 522 B9R1.3 CC1CCCC(=O)C1C CDS023514 [0,1,0,1,0,0|0,0,0]=2 523 B9R1.3 CC1CCCC(C1C)N PH010573 [0,1,0,1,0,0|1,0,1]=4 524 B9R1.3 CC1CCCC(C1N)C PH016106 [0,1,0,1,0,0|1,0,1]=4 525 B9R1.3 CC1NCCN(C1=O)C CBR01897 [0,1,0,1,0,0|2,0,0]=4 526 B9R1.3 CC1NCCN(C1=O)C CDS012281 [0,1,0,1,0,0|2,0,0]=4 527 B9R1.3 O=C1CCCC(=O)C1Br PH009749 [0,1,0,1,0,0|1,0,1]=4 528 B9R1.5 N[C@@H]1CCCCNC1=O CDS006947 [0,1,0,1,0,0|1,0,0]=3 529 B9R1.5 O=C1CCCCCC1=O PH003588 [0,1,0,1,0,0|0,0,1]=3 530 B9R1.5 O[C@@H]1CCCCC[C@H]1O S435201 [0,1,0,1,0,0|0,0,2]=4 531 B9R1.11 CCC(=O)C1=CCCC1 T246662 [0,1,0,1,0,0|0,0,1]=3 532 B9R1.11 CCC(=O)C1CCOC1 CDS024301 [0,1,0,1,0,0|0,0,0]=2 533 B9R1.11 CNC(=O)C1CCCN1 CDS023077 [0,1,0,1,0,0|1,0,0]=3 534 B9R1.11 COC(=O)C1CCCN1 CDS003215 [0,1,0,1,0,0|1,0,0]=3 535 B9R1.11 COC(=O)C1CCCN1 CDS004943 [0,1,0,1,0,0|1,0,0]=3 536 B9R1.11 COC(=O)[C@@H]1CCOC1 PHB00042 [0,1,0,1,0,0|1,0,0]=3 537 B9R1.11 NNC(=O)C1CCCC1 CDS005918 [0,1,0,1,0,0|2,0,0]=4 538 B9R1.11 NNC(=O)C1CCCO1 CDS015210 [0,1,0,1,0,0|2,0,0]=4 539 B9R1.11 O=C(CCl)N1CCCC1 OTV000117 [0,1,0,1,0,0|1,0,0]=3 540 B9R1.88 C=CC1CC1C(=O)NC T199583 [0,1,0,1,0,0|1,0,1]=4 541 B9R1.88 C=CC1CC1C(=O)NC T199591 [0,1,0,1,0,0|1,0,1]=4 542 B9R1.186 COC(=O)C1(CCC1)N CDS020914 [0,1,0,1,0,0|1,0,0]=3 543 B9R1.1 CCC1CCC(CC1)N CDS002619 [0,1,0,1,0,0|1,0,1]=4 544 B9R1.1 CCC1CCC(CC1)O S504939 [0,1,0,1,0,0|0,0,2]=4 545 B9R1.1 CCN1CCC(CC1)C S647713 [0,1,0,1,0,0|1,0,1]=4 546 B9R1.1 CCN1CCC(CC1)O CDS021469 [0,1,0,1,0,0|0,0,2]=4 547 B9R1.1 CC[C@H]1CC[C@@H](CC1)O CDS000137 [0,1,0,1,0,0|0,0,2]=4 548 B9R1.1 CN1CCC(CC1)CCl CBR01527 [0,1,0,1,0,0|2,0,0]=4 549 B9R1.1 CN1CCC(CC1)CN ANV00108 [0,1,0,1,0,0|2,0,0]=4 550 B9R1.1 CN1CCC(CC1)CN CDS006144 [0,1,0,1,0,0|2,0,0]=4 551 B9R1.1 COC1CC=C(CC1)C T196010 [0,1,0,1,0,0|1,0,1]=4 552 B9R1.1 COC1CCC(CC1)N CDS024278 [0,1,0,1,0,0|1,0,1]=4 553 B9R1.1 N#CC1CCC(=O)CC1 CDS023626 [0,1,0,1,0,0|0,0,1]=3 554 B9R1.1 N1CC(CCC1C)CC S361844 [0,1,0,1,0,0|1,0,1]=4 555 B9R1.1 O=C1CCC(CC1)CO CDS017814 [0,1,0,1,0,0|0,0,0]=2 556 B9R1.1 OC[C@H]1CC[C@@H](CC1)O T184683 [0,1,0,1,0,0|0,0,2]=4 557 B9R1.1 OC[C@H]1CC[C@H](CC1)O T184624 [0,1,0,1,0,0|0,0,2]=4 558 B9R1.21 CCC1=NOC(C1)CBr CBR01314 [0,1,0,1,0,0|1,0,1]=4 559 B9R1.21 CCN1CCC(C1)CBr CBR01704 [0,1,0,1,0,0|2,0,0]=4 560 B9R1.21 CCN1CCC(C1)CCl CBR00305 [0,1,0,1,0,0|2,0,0]=4 561 B9R1.21 CCN1CCC(C1)CO CBR00419 [0,1,0,1,0,0|2,0,0]=4 562 B9R1.89 C(=O)N1CCCCCC1 S430455 [0,1,0,1,0,0|1,0,0]=3 563 B9R1.89 CCC1CCCNCC1 CBR01788 [0,1,0,1,0,0|1,0,1]=4 564 B9R1.89 CCN1CCCNCC1 CBR02337 [0,1,0,1,0,0|2,0,0]=4 565 B9R1.89 CNC1CCCCCC1 CBR00882 [0,1,0,1,0,0|1,0,1]=4 566 B9R1.89 O=CC1CCCCCC1 PH015086 [0,1,0,1,0,0|0,0,1]=3 567 B9R1.118 CCC1(CCCCC1)O S408468 [0,1,0,1,0,0|0,0,2]=4 568 B9R1.118 CCC1(CCCNC1)O CBR00014 [0,1,0,1,0,0|0,0,2]=4 569 B9R1.118 CCC1(CCNCC1)C CBR00049 [0,1,0,1,0,0|1,0,1]=4 570 B9R1.118 CC[N+]1(CCCCC1)C S301434 [0,1,0,1,0,0|2,0,0]=4 571 B9R1.6 CC(C)C1CCCCN1 PH003734 [0,1,0,1,0,0|1,0,1]=4 572 B9R1.6 CC(N)C1=CCCCC1 CBR01205 [0,1,0,1,0,0|1,0,0]=3 573 B9R1.6 CC(O)C1=CCCCC1 PH015453 [0,1,0,1,0,0|1,0,0]=3 574 B9R1.6 CC(O)C1=CCCCO1 T242993 [0,1,0,1,0,0|0,0,2]=4 575 B9R1.23 CN1CC(CC1=O)CN CBR00012 [0,1,0,1,0,0|2,0,0]=4 576 B9R1.40 CC1(CCC=CC1=O)C T203114 [0,1,0,1,0,0|0,0,2]=4 577 B9R1.40 CC1(CCCCC1O)O S352799 [0,1,0,1,0,0|0,0,2]=4 578 B9R1.40 CC1(CNCCC1=O)C PHB00252 [0,1,0,1,0,0|1,0,0]=3 579 B9R1.40 CC1CCCCC1(F)F MNO000101 [0,1,0,1,0,0|1,0,1]=4 580 B9R1.40 O=S1(=O)CCCCC1Cl T166502 [0,1,0,1,0,0|2,0,0]=4 581 B9R1.106 CC1(C(=O)CCC1=O)C T215899 [0,1,0,1,0,0|1,0,1]=4 582 B9R1.10 CN1CCC(CC1)(C)O CDS020686 [0,1,0,1,0,0|2,0,0]=4 583 B9R1.10 NC1CCS(=O)(=O)CC1 CDS015587 [0,1,0,1,0,0|2,0,0]=4 584 B9R1.10 O=C1CCS(=O)(=O)CC1 SYX00405 [0,1,0,1,0,0|2,0,0]=4 585 B9R1.125 C[C@]1(CCC(=O)O1)CO T272442 [0,1,0,1,0,0|2,0,0]=4 586 B9R1.133 CNC1CCS(=O)(=O)C1 R523976 [0,1,0,1,0,0|2,0,0]=4 587 B9R1.133 COC1CCS(=O)(=O)C1 PH003012 [0,1,0,1,0,0|2,0,0]=4 588 B9R1.133 O=S1(=O)CCC(C1)CO CBR01811 [0,1,0,1,0,0|2,0,0]=4 589 B9R1.185 CC1(CC1C(=O)NN)C CBR01561 [0,1,0,1,0,0|2,0,0]=4 590 B9R1.185 CCC(=O)C1CC1(C)C CDS023554 [0,1,0,1,0,0|0,0,0]=2 591 B9R1.148 CC1(CCCCCC1)O S411949 [0,1,0,1,0,0|0,0,2]=4 592 B9R2.20 O=C1C=CC2C1CC2 T178160 [0,0,0,2,0,0|0,0,2]=4 593 B9R2.20 [C@H]12CCC(=O)[C@H]1CC2 T177652 [0,0,0,2,0,0|0,0,0]=2 594 B9R2.39 C=C1CC2CCC1C2 R229288 [0,0,0,2,0,0|1,0,0]=3 595 B9R2.39 O=C1CC2C=CC1C2 T227005 [0,0,0,2,0,0|0,0,2]=4 596 B9R2.68 C1CC2CCC(C1)O2 T173541 [0,0,0,2,0,0|0,0,2]=4 597 B9R2.123 C1(C2C1CCCC2)C T180793 [0,0,0,2,0,0|1,0,1]=4 598 B9R2.19 O=C1CCC2CC1O2 T173428 [0,0,0,2,0,0|1,0,0]=3 599 B9R2.109 O=C1CCCC2C1C2 T179566 [0,0,0,2,0,0|0,0,0]=2 600 B9R2.7 [C@H]12CCC[C@H]1C(=O)N2 T191981 [0,0,0,2,0,0|1,0,0]=3