0 B6R0.4 C=C(Br)CCCO T297658 [0,0,0,0,0,0|3,0,0]=3 1 B6R0.4 C=CCNC(=O)C EME00415 [0,0,0,0,0,0|2,0,2]=4 2 B6R0.4 CC(=O)NCCCl CDS001220 [0,0,0,0,0,0|3,0,0]=3 3 B6R0.4 CC(=O)OCCS S363049 [0,0,0,0,0,0|3,0,0]=3 4 B6R0.4 CC/C=C/C(=O)Cl PH009861 [0,0,0,0,0,0|1,0,2]=3 5 B6R0.4 CCC#CC(=O)C CDS000006 [0,0,0,0,0,0|1,0,2]=3 6 B6R0.4 CCCC=C(C)C S419117 [0,0,0,0,0,0|2,0,1]=3 7 B6R0.4 CCCCC(=N)N PH017352 [0,0,0,0,0,0|2,0,0]=2 8 B6R0.4 CCCCC(=S)N PH000512 [0,0,0,0,0,0|1,1,0]=2 9 B6R0.4 CCCNC(=N)N L254797 [0,0,0,0,0,0|3,0,0]=3 10 B6R0.4 CCCSC(=O)C CDS000298 [0,0,0,0,0,0|2,0,0]=2 11 B6R0.4 CCCSC(C)C S570702 [0,0,0,0,0,0|3,0,1]=4 12 B6R0.4 CCNCC(=O)N S877379 [0,0,0,0,0,0|2,0,0]=2 13 B6R0.4 CCNCC(=O)N S986194 [0,0,0,0,0,0|2,0,0]=2 14 B6R0.4 CCSCC(=O)C S614262 [0,0,0,0,0,0|2,0,0]=2 15 B6R0.4 CNCCC(=O)O CDS013939 [0,0,0,0,0,0|1,0,0]=1 16 B6R0.4 CO/N=C/C(=O)O CDS023875 [0,0,0,0,0,0|2,0,1]=3 17 B6R0.4 COCCC(=N)N CBR01198 [0,0,0,0,0,0|3,0,0]=3 18 B6R0.4 CSCCC(=O)Cl CDS000414 [0,0,0,0,0,0|2,0,0]=2 19 B6R0.4 CSCCC(C)C S351520 [0,0,0,0,0,0|3,0,1]=4 20 B6R0.4 N#CCCC(=O)O CDS009069 [0,0,0,0,0,0|1,0,1]=2 21 B6R0.4 NC(=O)CCCCl OTV000845 [0,0,0,0,0,0|2,0,0]=2 22 B6R0.4 NC(=O)NCCCl CDS000493 [0,0,0,0,0,0|3,0,0]=3 23 B6R0.4 NCCNC(=S)S S357634 [0,0,0,0,0,0|2,2,0]=4 24 B6R0.4 O=C(O)CCCS CDS004545 [0,0,0,0,0,0|1,0,0]=1 25 B5R0.1 C=C(C)CSC S866024 [1,0,0,0,0,0|3,0,0]=4 26 B5R0.1 CC(=O)CCN OTV000740 [1,0,0,0,0,0|2,0,0]=3 27 B5R0.1 CCNC(=N)N PH018983 [1,0,0,0,0,0|3,0,0]=4 28 B5R0.1 CCOC(=S)N PH003667 [1,0,0,0,0,0|2,1,0]=4 29 B5R0.1 CCOC(=S)[S-] R464988 [1,0,0,0,0,0|1,2,0]=4 30 B5R0.1 CCOC(=S)[S-] R533475 [1,0,0,0,0,0|1,2,0]=4 31 B5R0.1 CNCC(=O)C CBR02406 [1,0,0,0,0,0|2,0,0]=3 32 B5R0.1 COCC(=N)N CBR01671 [1,0,0,0,0,0|3,0,0]=4 33 B5R0.1 COCC(=O)N S371874 [1,0,0,0,0,0|2,0,0]=3 34 B5R0.1 CONC(=O)N S802999 [1,0,0,0,0,0|3,0,0]=4 35 B5R0.1 CSCC(=N)N OTV000870 [1,0,0,0,0,0|3,0,0]=4 36 B5R0.1 N=C(N)CCO PH014361 [1,0,0,0,0,0|3,0,0]=4 37 B5R0.1 NCCC(=O)N CDS000027 [1,0,0,0,0,0|2,0,0]=3 38 B5R0.1 O=C(O)/C=C/Cl R426903 [1,0,0,0,0,0|1,0,2]=4 39 B5R0.1 O=C(O)/C=C\I PH010791 [1,0,0,0,0,0|1,0,2]=4 40 B5R0.1 O=C(O)C[Hg]Cl S881910 [1,0,0,0,0,0|2,0,0]=3 41 B5R0.2 C#CCSCC R436380 [1,0,0,0,0,0|2,0,1]=4 42 B5R0.2 C(=O)CCC=C CDS000721 [1,0,0,0,0,0|0,0,2]=3 43 B5R0.2 C=CCNCC PH014544 [1,0,0,0,0,0|2,0,0]=3 44 B5R0.2 C=CCSCC S620327 [1,0,0,0,0,0|2,0,0]=3 45 B5R0.2 C=CSCCO PH007226 [1,0,0,0,0,0|3,0,0]=4 46 B5R0.2 CCC/C=N/O S429139 [1,0,0,0,0,0|1,0,1]=3 47 B5R0.2 CCCCSC S447420 [1,0,0,0,0,0|2,0,0]=3 48 B5R0.2 CCCC[Hg]Cl S829617 [1,0,0,0,0,0|2,0,0]=3 49 B5R0.2 CCCNCC CDS000615 [1,0,0,0,0,0|2,0,1]=4 50 B5R0.2 CCCOCC CDS000380 [1,0,0,0,0,0|2,0,1]=4 51 B5R0.2 CCOCCN CDS000379 [1,0,0,0,0,0|2,0,1]=4 52 B5R0.2 CCSCCO PH011451 [1,0,0,0,0,0|1,0,1]=3 53 B5R0.2 CNCCCBr PH013730 [1,0,0,0,0,0|2,0,1]=4 54 B5R0.2 COCCSC S698245 [1,0,0,0,0,0|3,0,0]=4 55 B5R0.2 CSCCC#N T160407 [1,0,0,0,0,0|2,0,1]=4 56 B7R0.2 C=C(Cl)C[C@H](O)CO T269794 [0,1,0,0,0,0|3,0,0]=4 57 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,1,0,0,0,0|1,0,0]=2 58 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,1,0,0,0,0|0,0,0]=1 59 B7R0.2 CCC(O)CC(C)C S447455 [0,1,0,0,0,0|2,0,1]=4 60 B7R0.2 CCC(O)CC(C)O PH001987 [0,1,0,0,0,0|1,0,1]=3 61 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,1,0,0,0,0|0,0,0]=1 62 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,1,0,0,0,0|2,0,0]=3 63 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,1,0,0,0,0|1,0,1]=3 64 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,1,0,0,0,0|2,0,0]=3 65 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,1,0,0,0,0|1,0,0]=2 66 B7R0.2 O=[N+]([O-])CC(Cl)CCl S885096 [0,1,0,0,0,0|2,0,1]=4 67 B7R0.3 C(=O)C(=C)CCCC R425885 [0,1,0,0,0,0|1,0,0]=2 68 B7R0.3 C=C(CC)CCCC CDS000215 [0,1,0,0,0,0|2,0,0]=3 69 B7R0.3 CCC#CC(=O)OC T242845 [0,1,0,0,0,0|0,0,2]=3 70 B7R0.3 CCCCC(N)CC CDS021471 [0,1,0,0,0,0|2,0,1]=4 71 B7R0.3 CCCNC(=O)CCl OTV000047 [0,1,0,0,0,0|2,0,0]=3 72 B7R0.3 CCCNC(=S)NC S512176 [0,1,0,0,0,0|2,1,0]=4 73 B7R0.3 CCCN[C@@H](C)CO PH014617 [0,1,0,0,0,0|2,0,1]=4 74 B7R0.3 CCCN[C@H](C)CO PH014618 [0,1,0,0,0,0|2,0,1]=4 75 B7R0.3 CCCOC(=O)CBr PH011324 [0,1,0,0,0,0|2,0,0]=3 76 B7R0.3 CCCOC(=O)CCl S431443 [0,1,0,0,0,0|2,0,0]=3 77 B7R0.3 CCCOC(=O)CN PH019063 [0,1,0,0,0,0|2,0,0]=3 78 B7R0.3 CCOCC(=O)OC EME00071 [0,1,0,0,0,0|1,0,0]=2 79 B7R0.3 CCOCC(O)CCl S379220 [0,1,0,0,0,0|2,0,1]=4 80 B7R0.3 CCSCC(O)CO R161446 [0,1,0,0,0,0|1,0,2]=4 81 B7R0.3 CCSCC(O)CO S327050 [0,1,0,0,0,0|1,0,2]=4 82 B7R0.3 CCSCS(=O)CC S697834 [0,1,0,0,0,0|3,0,0]=4 83 B7R0.3 CNC(=O)OCCCl L163082 [0,1,0,0,0,0|3,0,0]=4 84 B7R0.3 CNC(=O)OCCO S392650 [0,1,0,0,0,0|3,0,0]=4 85 B7R0.3 CNCCC(=O)NC CBR01261 [0,1,0,0,0,0|2,0,0]=3 86 B7R0.3 COC(=O)CCC#N S369640 [0,1,0,0,0,0|1,0,1]=3 87 B7R0.3 COCCC(=O)NN CDS018970 [0,1,0,0,0,0|2,0,0]=3 88 B7R0.3 NNC(=O)CCCO CDS001562 [0,1,0,0,0,0|2,0,0]=3 89 B7R0.3 NNC(=O)OCCO S749680 [0,1,0,0,0,0|3,0,0]=4 90 B7R0.4 C#CCOCC(=O)C S38874 [0,1,0,0,0,0|1,0,2]=4 91 B7R0.4 C/C(=C\CCCBr)/Br S877557 [0,1,0,0,0,0|2,0,1]=4 92 B7R0.4 C=C(Br)CCCCBr S881252 [0,1,0,0,0,0|2,0,0]=3 93 B7R0.4 C=C=CCCC(=O)O CVT00110 [0,1,0,0,0,0|0,0,2]=3 94 B7R0.4 C=CCCOC(=O)C S510343 [0,1,0,0,0,0|1,0,2]=4 95 B7R0.4 C=CCOCC(=O)O CDS023318 [0,1,0,0,0,0|0,0,2]=3 96 B7R0.4 CC(=O)NCCCO OTV000276 [0,1,0,0,0,0|2,0,0]=3 97 B7R0.4 CC(=O)OCCCS S786683 [0,1,0,0,0,0|2,0,0]=3 98 B7R0.4 CC(O)CNCCN S438324 [0,1,0,0,0,0|2,0,1]=4 99 B7R0.4 CC(O)CNCCO S361372 [0,1,0,0,0,0|2,0,1]=4 100 B7R0.4 CCC/C=C/C(=O)C CDS001219 [0,1,0,0,0,0|1,0,1]=3 101 B7R0.4 CCC/C=C/C(=O)N PH008310 [0,1,0,0,0,0|1,0,1]=3 102 B7R0.4 CCCCCC(=N)N CBR01197 [0,1,0,0,0,0|2,0,0]=3 103 B7R0.4 CCCCCC(C)Cl CDS000285 [0,1,0,0,0,0|2,0,1]=4 104 B7R0.4 CCCCNC(=O)C CDS013581 [0,1,0,0,0,0|1,0,0]=2 105 B7R0.4 CCCCNC(=S)N S565970 [0,1,0,0,0,0|1,1,0]=3 106 B7R0.4 CCCCSC(=N)N S500534 [0,1,0,0,0,0|2,0,0]=3 107 B7R0.4 CCCCSC(=N)N S557153 [0,1,0,0,0,0|2,0,0]=3 108 B7R0.4 CCCCSC(C)C S570605 [0,1,0,0,0,0|2,0,1]=4 109 B7R0.4 CCCNC[C@@H](C)O PH016360 [0,1,0,0,0,0|1,0,1]=3 110 B7R0.4 CCCSCC(C)C S547131 [0,1,0,0,0,0|2,0,1]=4 111 B7R0.4 CCO/C=C/C(=O)O CDS016341 [0,1,0,0,0,0|0,0,2]=3 112 B7R0.4 CCOCCC(=N)N PH016244 [0,1,0,0,0,0|2,0,0]=3 113 B7R0.4 CCOCCC(=O)O S448745 [0,1,0,0,0,0|0,0,0]=1 114 B7R0.4 CN(C)CCCCN CDS013751 [0,1,0,0,0,0|3,0,0]=4 115 B7R0.4 CNCCCC(=O)O PH006886 [0,1,0,0,0,0|0,0,0]=1 116 B7R0.4 COCCCC(=O)O CDS021485 [0,1,0,0,0,0|0,0,0]=1 117 B7R0.4 COCCCC(C)O S671169 [0,1,0,0,0,0|1,0,1]=3 118 B7R0.4 CSCCCC(=O)O OTV000795 [0,1,0,0,0,0|0,0,0]=1 119 B7R0.4 CSCCOC(=O)C S375721 [0,1,0,0,0,0|2,0,0]=3 120 B7R0.4 N#CCCCC(=O)O CDS007802 [0,1,0,0,0,0|0,0,1]=2 121 B7R0.4 N#CCSCC(=O)O EME00129 [0,1,0,0,0,0|1,0,1]=3 122 B7R0.4 NC(=O)CCCCO S441481 [0,1,0,0,0,0|1,0,0]=2 123 B7R0.4 NC(=O)COCCO S449792 [0,1,0,0,0,0|2,0,0]=3 124 B7R0.4 NCCNCC(=O)O CDS000144 [0,1,0,0,0,0|1,0,0]=2 125 B7R0.4 NCCOCC(=O)O T160229 [0,1,0,0,0,0|1,0,0]=2 126 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [0,1,0,0,0,0|0,0,2]=3 127 B7R0.5 C(=O)NC(C)C(=O)O L159670 [0,1,0,0,0,0|2,0,1]=4 128 B7R0.5 CC(=O)C(Cl)CCO S561894 [0,1,0,0,0,0|2,0,0]=3 129 B7R0.5 CC(=O)N(C)CCN PH019599 [0,1,0,0,0,0|3,0,0]=4 130 B7R0.5 CC(=O)N(C)CCO CBR01454 [0,1,0,0,0,0|3,0,0]=4 131 B7R0.5 CC(OC=O)C(=O)O PH007044 [0,1,0,0,0,0|2,0,1]=4 132 B7R0.5 CCCC(=C(C)C)C R289469 [0,1,0,0,0,0|2,0,1]=4 133 B7R0.5 CCCC(C)C(C)O S433373 [0,1,0,0,0,0|1,0,1]=3 134 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [0,1,0,0,0,0|2,0,0]=3 135 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,1,0,0,0,0|1,0,0]=2 136 B7R0.5 CCSC(C)C(=O)O CBR01403 [0,1,0,0,0,0|1,0,0]=2 137 B7R0.5 CNCC(C)C(=O)O CBR01429 [0,1,0,0,0,0|1,0,0]=2 138 B7R0.5 CO/C=C(\C)/C(=O)O PH008422 [0,1,0,0,0,0|1,0,2]=4 139 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [0,1,0,0,0,0|1,0,0]=2 140 B7R0.5 NCCC(N)C(=O)O PH018181 [0,1,0,0,0,0|1,0,0]=2 141 B7R0.6 C=C(C)COC(=O)N S352055 [0,1,0,0,0,0|2,0,1]=4 142 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,1,0,0,0,0|3,0,0]=4 143 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,1,0,0,0,0|0,0,2]=3 144 B7R0.6 CC(C)CCC(=N)N CBR00806 [0,1,0,0,0,0|2,0,0]=3 145 B7R0.6 CC(C)CCC(=N)N PH014985 [0,1,0,0,0,0|2,0,0]=3 146 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,1,0,0,0,0|1,0,0]=2 147 B7R0.6 CC(C)CC[C@@H](C)N PH017936 [0,1,0,0,0,0|2,0,1]=4 148 B7R0.6 CC(C)CC[C@@H](C)N S408158 [0,1,0,0,0,0|2,0,1]=4 149 B7R0.6 CC(C)COC(=O)N S362840 [0,1,0,0,0,0|2,0,0]=3 150 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,1,0,0,0,0|1,0,0]=2 151 B7R0.6 CN(C)CCC(=N)S PH015242 [0,1,0,0,0,0|2,1,0]=4 152 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,1,0,0,0,0|1,0,0]=2 153 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,1,0,0,0,0|1,0,0]=2 154 B7R0.6 CS(=O)CCS(=O)C PH008108 [0,1,0,0,0,0|3,0,0]=4 155 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,1,0,0,0,0|1,0,0]=2 156 B7R0.6 NC(=O)NCC(=O)O L100056 [0,1,0,0,0,0|2,0,1]=4 157 B7R0.6 NC(=S)NCC(=O)O S521191 [0,1,0,0,0,0|2,0,1]=4 158 B7R0.6 O=C(O)CCC(=O)O S427594 [0,1,0,0,0,0|1,0,1]=3 159 B7R0.8 CCCC[N+](C)(C)C S949825 [0,1,0,0,0,0|3,0,0]=4 160 B7R0.8 CCNCC(C)(C)O S373400 [0,1,0,0,0,0|2,0,1]=4 161 B7R0.8 CNCCC(C)(C)O CBR00149 [0,1,0,0,0,0|2,0,1]=4 162 B7R0.8 CNCCS(=O)(=O)C CDS005459 [0,1,0,0,0,0|2,0,1]=4 163 B7R0.8 COCCS(=O)(=O)Cl CDS008347 [0,1,0,0,0,0|2,0,1]=4 164 B7R0.8 CS(=O)(=O)CCCN T160539 [0,1,0,0,0,0|2,0,1]=4 165 B7R0.8 O=S(=O)([O-])CCCCl S986429 [0,1,0,0,0,0|2,0,1]=4 166 B7R0.8 O=S(=O)([O-])CCCCl T109665 [0,1,0,0,0,0|2,0,1]=4 167 B7R0.8 O=S(=O)([O-])CCCI S568341 [0,1,0,0,0,0|2,0,1]=4 168 B7R1.2 CC1CCC(N1)C S652032 [0,0,0,1,0,0|2,0,1]=4 169 B7R1.2 CC1CNC(=S)S1 S920002 [0,0,0,1,0,0|1,2,0]=4 170 B7R1.2 CC1COC(=O)C1 PH007953 [0,0,0,1,0,0|2,0,0]=3 171 B7R1.2 CC1COC(=O)N1 CBR01603 [0,0,0,1,0,0|2,0,0]=3 172 B7R1.2 CC1COS(=O)O1 S409928 [0,0,0,1,0,0|2,0,0]=3 173 B7R1.2 CC1OC(=O)CS1 PH007278 [0,0,0,1,0,0|1,0,0]=2 174 B7R1.2 C[C@H]1CC[C@H](N1)C PH016832 [0,0,0,1,0,0|2,0,1]=4 175 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,0,0,1,0,0|2,0,0]=3 176 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,0,0,1,0,0|2,0,1]=4 177 B7R1.2 O=C1CC(CO1)O S672874 [0,0,0,1,0,0|3,0,0]=4 178 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,0,0,1,0,0|3,0,0]=4 179 B7R1.2 OC1CCC(O1)O S806188 [0,0,0,1,0,0|1,0,2]=4 180 B7R1.3 CC1=CCCNC1 PHB00292 [0,0,0,1,0,0|3,0,0]=4 181 B7R1.3 CC1=CCNCC1 CBR01822 [0,0,0,1,0,0|3,0,0]=4 182 B7R1.3 CC1=NCCCN1 PH016717 [0,0,0,1,0,0|3,0,0]=4 183 B7R1.3 CC1=NCCCS1 PH000571 [0,0,0,1,0,0|2,1,0]=4 184 B7R1.3 CC1CNCCO1 CDS022716 [0,0,0,1,0,0|2,0,1]=4 185 B7R1.3 IC1=CCCCC1 PH008510 [0,0,0,1,0,0|2,0,0]=3 186 B7R1.3 NC1CCCCC1 S512877 [0,0,0,1,0,0|2,0,1]=4 187 B7R1.3 NC1CCCCC1 S669822 [0,0,0,1,0,0|2,0,1]=4 188 B7R1.3 NC1CCCCC1 S926507 [0,0,0,1,0,0|2,0,1]=4 189 B7R1.3 O=C1CCCNC1 CDS006090 [0,0,0,1,0,0|2,0,0]=3 190 B7R1.3 O=C1COCCN1 T160245 [0,0,0,1,0,0|2,0,0]=3 191 B7R1.3 O=C1COCCO1 PH009771 [0,0,0,1,0,0|1,0,0]=2 192 B7R1.3 O=C1CSCCN1 PH010392 [0,0,0,1,0,0|2,0,0]=3 193 B7R1.3 O=C1NCCCN1 S436712 [0,0,0,1,0,0|2,0,0]=3 194 B7R1.3 O=C1NCCCO1 CBR00063 [0,0,0,1,0,0|1,0,0]=2 195 B7R1.3 O=C1OCCCO1 S939668 [0,0,0,1,0,0|1,0,0]=2 196 B7R1.3 O=S1CCCSC1 S885002 [0,0,0,1,0,0|3,0,0]=4 197 B7R1.3 O=S1CCNCC1 CDS019871 [0,0,0,1,0,0|3,0,0]=4 198 B7R1.3 OC1CCCSC1 S461172 [0,0,0,1,0,0|2,0,1]=4 199 B7R1.12 CC1CC1C(=O)N EME00444 [0,0,0,1,0,0|1,0,0]=2 200 B7R1.14 Br[Se]1(CCCC1)Br S101559 [0,0,0,1,0,0|3,0,0]=4 201 B7R1.14 O=S1(=O)CCNC1 CDS008503 [0,0,0,1,0,0|2,0,1]=4 202 B7R1.17 CC1CCS1(=O)=O T172936 [0,0,0,1,0,0|1,0,1]=3 203 B7R1.17 [C@@H]1(CCS1(=O)=O)C T176281 [0,0,0,1,0,0|1,0,1]=3 204 B7R1.18 CC(O)C1CCC1 CDS021460 [0,0,0,1,0,0|1,0,1]=3 205 B7R1.18 NC(=O)C1CCC1 S680745 [0,0,0,1,0,0|1,0,0]=2 206 B7R1.18 NC(=O)C1CNC1 PHB00032 [0,0,0,1,0,0|2,0,0]=3 207 B7R1.18 O=C(O)C1CCN1 CDS008419 [0,0,0,1,0,0|1,0,0]=2 208 B7R1.20 CC(=O)CC1CC1 PH014420 [0,0,0,1,0,0|1,0,0]=2 209 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,0,0,1,0,0|0,0,0]=1 210 B7R1.23 CCC1CC1(Br)Br R156574 [0,0,0,1,0,0|2,0,1]=4 211 B4R0.1 CC(=O)CN CDS020585 [2,0,0,0,0,0|2,0,0]=4 212 B4R0.1 CCB(O)O CDS003542 [2,0,0,0,0,0|1,0,1]=4 213 B4R0.1 CCC(=N)N CBR01339 [2,0,0,0,0,0|2,0,0]=4 214 B4R0.1 CCC(=O)[O-] CDS000543 [2,0,0,0,0,0|0,0,1]=3 215 B4R0.1 CCC(=S)N CDS000328 [2,0,0,0,0,0|1,1,0]=4 216 B4R0.1 CNC(=O)Cl CDS009330 [2,0,0,0,0,0|2,0,0]=4 217 B4R0.1 CSC(=O)C CDS001513 [2,0,0,0,0,0|2,0,0]=4 218 B4R0.1 O=C(O)CS CDS000504 [2,0,0,0,0,0|1,0,0]=3 219 B4R0.1 O=C([O-])CO CDS000626 [2,0,0,0,0,0|1,0,1]=4 220 B4R0.2 C=CCCN CDS021978 [2,0,0,0,0,0|1,0,1]=4 221 B4R0.2 CCCC[NH3+] S342920 [2,0,0,0,0,0|1,0,0]=3 222 B4R0.2 CC[PbH2]CC S818542 [2,0,0,0,0,0|1,0,1]=4 223 B4R0.2 NCCCF CDS007794 [2,0,0,0,0,0|2,0,0]=4 224 B4R0.2 OCCCF CDS002969 [2,0,0,0,0,0|1,0,0]=3 225 B4R0.2 OCNCCl R464872 [2,0,0,0,0,0|2,0,0]=4 226 B4R0.2 SCCCN OTV000791 [2,0,0,0,0,0|1,1,0]=4 227 B6R0.1 C=C(CO)CCO T293814 [1,1,0,0,0,0|2,0,0]=4 228 B6R0.1 CC/C=C(\C)/CO S888702 [1,1,0,0,0,0|1,0,1]=4 229 B6R0.1 CCC(=O)COC CDS024044 [1,1,0,0,0,0|2,0,0]=4 230 B6R0.1 CCNC(=O)CBr CBR01984 [1,1,0,0,0,0|2,0,0]=4 231 B6R0.1 CCNC(=O)CCl TMT00299 [1,1,0,0,0,0|2,0,0]=4 232 B6R0.1 CCOC(=O)NC PH010865 [1,1,0,0,0,0|2,0,0]=4 233 B6R0.1 CCOC(=O)N[O-] S859273 [1,1,0,0,0,0|1,0,1]=4 234 B6R0.1 CCSC(=O)CC CDS001498 [1,1,0,0,0,0|2,0,0]=4 235 B6R0.1 CNCC(=O)NC CBR00235 [1,1,0,0,0,0|2,0,0]=4 236 B6R0.1 CNCC(=O)OC PH006931 [1,1,0,0,0,0|1,0,0]=3 237 B6R0.1 N/C(=N\O)/CCO CBR01465 [1,1,0,0,0,0|2,0,0]=4 238 B6R0.1 [Li]OC(=O)CCC S813958 [1,1,0,0,0,0|0,0,0]=2 239 B6R0.2 C=C(C)CC(C)C R289256 [1,1,0,0,0,0|2,0,0]=4 240 B6R0.2 CC(=N)CC(=O)C S366234 [1,1,0,0,0,0|1,0,1]=4 241 B6R0.2 CC(=O)NC(C)C S378992 [1,1,0,0,0,0|2,0,0]=4 242 B6R0.2 CC(=S)CC(=O)N S704164 [1,1,0,0,0,0|1,0,1]=4 243 B6R0.2 CC(C)CC(=O)[O-] S693154 [1,1,0,0,0,0|0,0,1]=3 244 B6R0.2 CC(Cl)CC(=O)O S419621 [1,1,0,0,0,0|0,0,0]=2 245 B6R0.2 CN(C)CC(=O)Cl CDS013657 [1,1,0,0,0,0|2,0,0]=4 246 B6R0.2 NC(=O)CC(=O)O S937436 [1,1,0,0,0,0|1,0,1]=4 247 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [1,1,0,0,0,0|0,0,2]=4 248 B6R0.3 CC(CN)C(=O)O CDS014136 [1,1,0,0,0,0|1,0,0]=3 249 B6R0.3 CC(CS)C(=O)O CDS000283 [1,1,0,0,0,0|1,0,0]=3 250 B6R0.3 CCC(C)C(=O)N S799637 [1,1,0,0,0,0|1,0,0]=3 251 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [1,1,0,0,0,0|1,0,1]=4 252 B6R0.3 CCC(N)C(=O)N S784044 [1,1,0,0,0,0|1,0,0]=3 253 B6R0.3 CCC(O)C(=O)O CDS000492 [1,1,0,0,0,0|0,0,0]=2 254 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [1,1,0,0,0,0|0,0,1]=3 255 B6R0.3 CNC(C)C(=O)N CBR00065 [1,1,0,0,0,0|2,0,0]=4 256 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [1,1,0,0,0,0|1,0,0]=3 257 B6R0.3 NCC(N)C(=O)O R278769 [1,1,0,0,0,0|1,0,0]=3 258 B6R0.5 CCCS(=O)(=O)[S-] S47857 [1,1,0,0,0,0|1,0,1]=4 259 B6R0.6 C=C=CCCCO CVT00100 [1,1,0,0,0,0|2,0,0]=4 260 B6R0.6 C=CCSCCC S357391 [1,1,0,0,0,0|1,0,0]=3 261 B6R0.6 CCCCCSC S357952 [1,1,0,0,0,0|0,1,1]=4 262 B6R0.6 CCCCNC=O S550981 [1,1,0,0,0,0|0,0,0]=2 263 B6R0.6 CCCCSC#N S449814 [1,1,0,0,0,0|1,0,1]=4 264 B6R0.6 CCCNCCC R580155 [1,1,0,0,0,0|1,0,1]=4 265 B6R0.6 CCCOCC#N PH011429 [1,1,0,0,0,0|1,0,1]=4 266 B6R0.6 CCCSCCO S408859 [1,1,0,0,0,0|0,0,1]=3 267 B6R0.6 CCOCC[Hg]Cl S564443 [1,1,0,0,0,0|2,0,0]=4 268 B6R0.6 CCSCCCO PH017932 [1,1,0,0,0,0|0,0,1]=3 269 B6R0.6 COCCCC=O CDS022820 [1,1,0,0,0,0|0,0,0]=2 270 B6R0.6 COCCN=C=O CBR02010 [1,1,0,0,0,0|1,0,1]=4 271 B6R0.6 COCCNC=O PH007296 [1,1,0,0,0,0|1,0,0]=3 272 B6R0.6 FCCCCCBr CBR02103 [1,1,0,0,0,0|1,0,1]=4 273 B6R0.6 NCCSCCO S449539 [1,1,0,0,0,0|1,0,1]=4 274 B6R0.6 [C-]#[N+]CCCOC PH015420 [1,1,0,0,0,0|2,0,0]=4 275 B8R0.2 C(=O)C(Br)C(Br)C(=O)O R462519 [0,2,0,0,0,0|1,0,1]=4 276 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [0,2,0,0,0,0|0,0,1]=3 277 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [0,2,0,0,0,0|0,0,0]=2 278 B8R0.2 CCC(C)C(C)C(C)O S416983 [0,2,0,0,0,0|1,0,1]=4 279 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [0,2,0,0,0,0|0,0,0]=2 280 B8R0.2 CC[C@@H](C)[C@H](O)[C@@H](C)O T259209 [0,2,0,0,0,0|1,0,1]=4 281 B8R0.2 O=C(O)C(Br)C(Br)CBr S881333 [0,2,0,0,0,0|1,0,0]=3 282 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,2,0,0,0,0|1,0,0]=3 283 B8R0.5 CCCC(N)CC(=O)O BBO000362 [0,2,0,0,0,0|0,0,0]=2 284 B8R0.5 CCO/C(=C/C(=O)O)/C S885061 [0,2,0,0,0,0|0,0,2]=4 285 B8R0.5 CCOC(=O)CC(=O)C S813079 [0,2,0,0,0,0|1,0,1]=4 286 B8R0.16 CCN(CC)CC(=O)O PH011958 [0,2,0,0,0,0|1,0,0]=3 287 B8R0.19 CCC(C)CC(O)CC S430854 [0,2,0,0,0,0|1,0,1]=4 288 B8R0.19 CCC(C)NC(=O)CCl OTV000953 [0,2,0,0,0,0|2,0,0]=4 289 B8R0.19 CCC(C)NC(=O)NC S724750 [0,2,0,0,0,0|2,0,0]=4 290 B8R0.19 CC[C@H](C)C[C@H](C)CO T297186 [0,2,0,0,0,0|1,0,1]=4 291 B8R0.23 C/C(=C\C(C)C)/C(=O)O CDS001260 [0,2,0,0,0,0|0,0,2]=4 292 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,2,0,0,0,0|0,0,1]=3 293 B8R0.23 CC(=O)CC(=O)C(C)C CBR01575 [0,2,0,0,0,0|1,0,1]=4 294 B8R0.23 CC(=O)NC(C)C(=O)O S783099 [0,2,0,0,0,0|1,0,1]=4 295 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,2,0,0,0,0|1,0,0]=3 296 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,2,0,0,0,0|0,0,0]=2 297 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,2,0,0,0,0|1,0,0]=3 298 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,2,0,0,0,0|1,0,0]=3 299 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,2,0,0,0,0|1,0,0]=3 300 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,2,0,0,0,0|0,0,0]=2 301 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,2,0,0,0,0|0,0,0]=2 302 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,2,0,0,0,0|1,0,0]=3 303 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,2,0,0,0,0|1,0,0]=3 304 B8R0.23 CC(O)CC(O)C(C)C PH010921 [0,2,0,0,0,0|1,0,1]=4 305 B8R0.23 CN(C)C(=O)CC(=O)O CDS022231 [0,2,0,0,0,0|1,0,1]=4 306 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [0,2,0,0,0,0|1,0,1]=4 307 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [0,2,0,0,0,0|1,0,1]=4 308 B8R0.34 C=C(C)CC(C)(O)CC S433195 [0,2,0,0,0,0|2,0,0]=4 309 B8R0.34 CCC(C)(C)OC(=O)C S851981 [0,2,0,0,0,0|2,0,0]=4 310 B8R0.34 CCC(C)(O)CC(=O)O CDS000460 [0,2,0,0,0,0|0,0,0]=2 311 B8R0.34 COC(C)(C)CC(=O)C CDS001275 [0,2,0,0,0,0|2,0,0]=4 312 B8R0.1 C/C=C\C(O)CCCC S364290 [0,2,0,0,0,0|1,0,1]=4 313 B8R0.1 CC=CC(=O)NCCC T173770 [0,2,0,0,0,0|2,0,0]=4 314 B8R0.1 CCCCC(=O)CCC S456489 [0,2,0,0,0,0|1,0,0]=3 315 B8R0.1 CCCCN(C)CCO PH017931 [0,2,0,0,0,0|2,0,0]=4 316 B8R0.1 CCCNC(=O)NCC S805858 [0,2,0,0,0,0|2,0,0]=4 317 B8R0.1 CCCNC(=O)OCC S361909 [0,2,0,0,0,0|1,0,0]=3 318 B8R0.1 CCOC(=O)CCC#N PH003642 [0,2,0,0,0,0|1,0,1]=4 319 B8R0.1 CCOC(=O)CCOC CDS025273 [0,2,0,0,0,0|1,0,0]=3 320 B8R0.1 CCOC(=O)NCCO S391980 [0,2,0,0,0,0|2,0,0]=4 321 B8R0.3 CCCC(O)C(=O)CC PH008572 [0,2,0,0,0,0|1,0,0]=3 322 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [0,2,0,0,0,0|0,0,0]=2 323 B8R0.6 C#CCCCC(=O)OC T287598 [0,2,0,0,0,0|0,0,1]=3 324 B8R0.6 C=CC(=O)OCCCC S444715 [0,2,0,0,0,0|1,0,0]=3 325 B8R0.6 CCC/C=C/C(=O)OC R436038 [0,2,0,0,0,0|0,0,1]=3 326 B8R0.6 CCCCCC(=O)NN S849049 [0,2,0,0,0,0|1,0,0]=3 327 B8R0.6 CCCCCC(=O)SC CDS010601 [0,2,0,0,0,0|0,1,0]=3 328 B8R0.6 CCCCNC(=O)CCl TMT00394 [0,2,0,0,0,0|1,0,0]=3 329 B8R0.6 CCCCNC(=O)OC S352683 [0,2,0,0,0,0|0,0,0]=2 330 B8R0.6 CCCCOC(=O)CCl S431451 [0,2,0,0,0,0|1,0,0]=3 331 B8R0.6 CCCCOC(=O)CS S436992 [0,2,0,0,0,0|0,1,0]=3 332 B8R0.6 CCOCCC(=O)OC PH000125 [0,2,0,0,0,0|0,0,0]=2 333 B8R0.6 CCOCCC(O)CC S347981 [0,2,0,0,0,0|1,0,1]=4 334 B8R0.6 CCSCCC(=O)OC S365688 [0,2,0,0,0,0|0,0,0]=2 335 B8R0.6 COC(=O)CCN=C=O PH010957 [0,2,0,0,0,0|1,0,1]=4 336 B8R0.6 COC(=O)CNCC#N CDS021131 [0,2,0,0,0,0|1,0,1]=4 337 B8R0.6 COC(=O)NCCC#N T284297 [0,2,0,0,0,0|1,0,1]=4 338 B8R0.6 O=CCCCC(O)C=O PH009970 [0,2,0,0,0,0|0,0,2]=4 339 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [0,2,0,0,0,0|0,0,1]=3 340 B8R0.8 CCCCC(=O)N(C)C S939811 [0,2,0,0,0,0|1,0,0]=3 341 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [0,2,0,0,0,0|1,0,0]=3 342 B8R0.8 CCCCC(C)C(C)O S374199 [0,2,0,0,0,0|1,0,1]=4 343 B8R0.8 CCCCC(N)C(=O)N CDS003890 [0,2,0,0,0,0|1,0,0]=3 344 B8R0.8 CN(C)C(=O)CCCN CBR00927 [0,2,0,0,0,0|2,0,0]=4 345 B8R0.8 COCCC(=O)C(C)C CDS024032 [0,2,0,0,0,0|2,0,0]=4 346 B8R0.8 CSCCC(O)C(=O)O PH000120 [0,2,0,0,0,0|0,0,0]=2 347 B8R0.8 NCCCC(N)C(=O)O S594881 [0,2,0,0,0,0|0,0,0]=2 348 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [0,2,0,0,0,0|0,0,0]=2 349 B8R0.9 C=CC(=O)OCC(C)O S511951 [0,2,0,0,0,0|2,0,0]=4 350 B8R0.9 CC(=NO)CCC(=O)O S354201 [0,2,0,0,0,0|0,0,1]=3 351 B8R0.9 CC(=O)OCC(O)CCl PH006987 [0,2,0,0,0,0|2,0,0]=4 352 B8R0.9 CC(=O)SCC(C)CCl S344397 [0,2,0,0,0,0|2,0,0]=4 353 B8R0.9 CC(C)CNC(=O)CCl CBR01221 [0,2,0,0,0,0|2,0,0]=4 354 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,2,0,0,0,0|0,0,0]=2 355 B8R0.9 CCC(=O)COC(=O)C S362409 [0,2,0,0,0,0|1,0,1]=4 356 B8R0.9 CCC(O)CCC(C)C CDS000278 [0,2,0,0,0,0|1,0,1]=4 357 B8R0.9 COC(=O)CNC(=O)C S785687 [0,2,0,0,0,0|1,0,1]=4 358 B8R0.9 COC(=O)NCC(=O)O CDS020780 [0,2,0,0,0,0|1,0,1]=4 359 B8R0.9 NCC(=O)NCC(=O)O S456829 [0,2,0,0,0,0|1,0,1]=4 360 B8R0.9 O=C(O)CNC(=O)CCl S451770 [0,2,0,0,0,0|1,0,1]=4 361 B8R0.25 CCCCC(C)(O)CC S433217 [0,2,0,0,0,0|1,0,1]=4 362 B8R0.25 CCCCC(Cl)(Cl)C=O PH014412 [0,2,0,0,0,0|1,0,1]=4 363 B8R0.25 CCCCS(=O)(=O)CC S775738 [0,2,0,0,0,0|1,0,1]=4 364 B8R0.7 C#C/C=C/CCC(=O)O CVT00120 [0,2,0,0,0,0|0,0,2]=4 365 B8R0.7 C(=O)OCCCC(=O)C R396036 [0,2,0,0,0,0|1,0,1]=4 366 B8R0.7 C=C/C=C/CCC(=O)O CVT00134 [0,2,0,0,0,0|0,0,2]=4 367 B8R0.7 C=CCOCCC(=O)O CDS000343 [0,2,0,0,0,0|0,0,1]=3 368 B8R0.7 CC(=CCCCCBr)C PH009497 [0,2,0,0,0,0|2,0,0]=4 369 B8R0.7 CC(=O)NCCCCN CDS021099 [0,2,0,0,0,0|1,0,0]=3 370 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [0,2,0,0,0,0|0,0,0]=2 371 B8R0.7 CCCCCOC(=O)Cl CDS000346 [0,2,0,0,0,0|1,0,0]=3 372 B8R0.7 CCCCOCC(=O)O CDS008145 [0,2,0,0,0,0|0,0,0]=2 373 B8R0.7 CCCC[Hg]OC(=O)C S814512 [0,2,0,0,0,0|1,0,0]=3 374 B8R0.7 CCCNCCC(=O)O OTV000481 [0,2,0,0,0,0|0,0,0]=2 375 B8R0.7 CCSCCCC(=O)O PH008798 [0,2,0,0,0,0|0,0,0]=2 376 B8R0.7 COCCCNC(=S)N S649139 [0,2,0,0,0,0|1,1,0]=4 377 B8R0.7 N#CCCNCC(=O)O R436143 [0,2,0,0,0,0|0,0,1]=3 378 B8R0.7 NC(=O)CCCCCBr CDS003086 [0,2,0,0,0,0|1,0,0]=3 379 B8R0.7 NCCCCCC(=O)N CDS015235 [0,2,0,0,0,0|1,0,0]=3 380 B8R0.7 NCCCCNC(=S)S PH008612 [0,2,0,0,0,0|0,2,0]=4 381 B8R0.7 NCCSCCC(=O)O PH011733 [0,2,0,0,0,0|0,0,0]=2 382 B8R0.7 O=C(O)CCNCCO S888699 [0,2,0,0,0,0|0,0,0]=2 383 B8R0.7 O=C(O)CCOCCO CDS021155 [0,2,0,0,0,0|0,0,0]=2 384 B8R0.21 CCCCCC(C)(C)O S431567 [0,2,0,0,0,0|1,0,1]=4 385 B8R0.21 CCCCCS(=O)(=O)O PH018433 [0,2,0,0,0,0|1,0,0]=3 386 B8R0.21 CCCCNP(=S)(O)O PH013343 [0,2,0,0,0,0|1,0,1]=4 387 B8R0.21 CCCCNS(=O)(=O)N PH009039 [0,2,0,0,0,0|1,0,1]=4 388 B8R0.21 CCCCNS(=O)(=O)O R159344 [0,2,0,0,0,0|1,0,0]=3 389 B8R0.21 CCCCOS(=O)(=O)C CDS014297 [0,2,0,0,0,0|1,0,1]=4 390 B8R0.21 COCCCS(=O)(=O)Cl CDS020346 [0,2,0,0,0,0|1,0,1]=4 391 B8R0.21 NCCCSS(=O)(=O)O PH007641 [0,2,0,0,0,0|2,0,0]=4 392 B8R0.21 O=S(=O)([O-])CCCCBr S554480 [0,2,0,0,0,0|1,0,1]=4 393 B8R0.21 O=S(=O)([O-])CCCCCl S938319 [0,2,0,0,0,0|1,0,1]=4 394 B8R0.28 C=C(C)CCOC(=O)C S881171 [0,2,0,0,0,0|1,0,1]=4 395 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [0,2,0,0,0,0|2,0,0]=4 396 B8R0.28 CC(=O)CCCC(=O)N PH008391 [0,2,0,0,0,0|1,0,0]=3 397 B8R0.28 CC(=O)CCCC(C)C CDS000306 [0,2,0,0,0,0|1,0,0]=3 398 B8R0.28 CC(=O)CCCN(C)C PH014778 [0,2,0,0,0,0|1,0,0]=3 399 B8R0.28 CC(=O)CCC[N+](=O)[O-] S885983 [0,2,0,0,0,0|1,0,1]=4 400 B8R0.28 CC(=O)CCOC(=O)C PH003361 [0,2,0,0,0,0|1,0,1]=4 401 B8R0.28 CC(=O)COCC(=O)C S38912 [0,2,0,0,0,0|1,0,1]=4 402 B8R0.28 CC(=O)CSCC(C)C EME00074 [0,2,0,0,0,0|1,0,0]=3 403 B8R0.28 CC(=O)OCCN(C)C PH011981 [0,2,0,0,0,0|2,0,0]=4 404 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,2,0,0,0,0|0,0,0]=2 405 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,2,0,0,0,0|0,0,0]=2 406 B8R0.28 CC(C)COCC(C)O CDS018532 [0,2,0,0,0,0|1,0,1]=4 407 B8R0.28 CC(C)NCCC(=O)N CDS021106 [0,2,0,0,0,0|1,0,0]=3 408 B8R0.28 CC(I)CCSC(=N)N T172898 [0,2,0,0,0,0|2,0,0]=4 409 B8R0.28 CC(O)COCC(C)O PH011069 [0,2,0,0,0,0|1,0,1]=4 410 B8R0.28 N=C(N)SCCC(=O)O S351814 [0,2,0,0,0,0|1,0,1]=4 411 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [0,2,0,0,0,0|0,0,1]=3 412 B8R0.28 NC(=O)COCC(=O)O CBR00075 [0,2,0,0,0,0|1,0,1]=4 413 B8R0.28 NC(=O)CSCC(=O)O EME00128 [0,2,0,0,0,0|1,0,1]=4 414 B8R0.28 NC(=S)SCCC(=O)O S347884 [0,2,0,0,0,0|1,0,1]=4 415 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [0,2,0,0,0,0|2,0,0]=4 416 B8R0.12 CCCC(C)(C)C(=O)C PH011400 [0,2,0,0,0,0|1,0,0]=3 417 B8R0.12 CCCC(C)(O)C(=O)C PH007070 [0,2,0,0,0,0|1,0,0]=3 418 B8R0.12 CSCC(C)(C)C(=O)O PH007648 [0,2,0,0,0,0|1,0,0]=3 419 B8R0.14 CCCC(C)C(C)(C)O S433187 [0,2,0,0,0,0|1,0,1]=4 420 B8R0.14 CCCC(C)S(=O)(=O)Cl CDS005988 [0,2,0,0,0,0|1,0,1]=4 421 B8R0.14 CCCC(O)P(=O)(O)O PH007233 [0,2,0,0,0,0|1,0,0]=3 422 B8R0.29 CC(=O)CC[N+](C)(C)C S915017 [0,2,0,0,0,0|2,0,0]=4 423 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [0,2,0,0,0,0|0,0,0]=2 424 B8R0.29 CC(C)(C)OCC(=O)O CDS002729 [0,2,0,0,0,0|1,0,0]=3 425 B8R0.29 CC(C)(N)CCC(=O)O T160458 [0,2,0,0,0,0|0,0,0]=2 426 B8R0.29 CC(C)(O)C#CC(=O)O CBR01106 [0,2,0,0,0,0|0,0,2]=4 427 B8R0.29 CC(C)CCS(=O)(=O)Cl CDS011771 [0,2,0,0,0,0|1,0,1]=4 428 B8R0.29 CC(C)CCS(=O)(=O)O PH016300 [0,2,0,0,0,0|1,0,0]=3 429 B8R0.29 CS(=O)(=O)NCC(=O)O CBR00180 [0,2,0,0,0,0|2,0,0]=4 430 B8R0.29 NS(=O)(=O)CCC(=O)O CDS023249 [0,2,0,0,0,0|2,0,0]=4 431 B8R0.29 O=C(Br)CCC(F)(F)F S818917 [0,2,0,0,0,0|2,0,0]=4 432 B8R0.29 O=C(O)CCC(F)(F)F CDS000911 [0,2,0,0,0,0|1,0,0]=3 433 B6R1.2 O=C1NCCS1 CDS011623 [1,0,0,1,0,0|1,1,0]=4 434 B6R1.2 OC1CCCO1 CDS007077 [1,0,0,1,0,0|0,0,2]=4 435 B6R1.2 P1(=O)OCCO1 S428957 [1,0,0,1,0,0|2,0,0]=4 436 B6R1.5 O=C1CC(C1)Br SYX00267 [1,0,0,1,0,0|2,0,0]=4 437 B6R1.10 O=S1(=O)CCC1 S620734 [1,0,0,1,0,0|1,0,1]=4 438 B6R1.11 NC(=O)C1CC1 S455989 [1,0,0,1,0,0|1,0,0]=3 439 B6R1.11 NC(=S)C1CC1 PH011536 [1,0,0,1,0,0|1,1,0]=4 440 B6R1.1 C1COCCN1 S503576 [1,0,0,1,0,0|1,0,1]=4 441 B6R1.1 C1COCCN1 S579327 [1,0,0,1,0,0|1,0,1]=4 442 B6R1.1 C1COCCN1 S683396 [1,0,0,1,0,0|1,0,1]=4 443 B6R1.4 CC1CCC1=O CDS021461 [1,0,0,1,0,0|0,0,0]=2 444 B6R1.4 O=C1CCC1=O S869309 [1,0,0,1,0,0|1,0,1]=4 445 B6R1.6 N#CC1CCC1 CDS014291 [1,0,0,1,0,0|1,0,1]=4 446 B6R1.6 NCC1CCC1 CDS009558 [1,0,0,1,0,0|1,0,1]=4 447 B8R1.1 CCC1CNC(=O)C1 CBR00057 [0,1,0,1,0,0|1,0,0]=3 448 B8R1.1 CCC1COC(=O)N1 CBR02121 [0,1,0,1,0,0|1,0,0]=3 449 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [0,1,0,1,0,0|1,0,0]=3 450 B8R1.1 O=C1CC(CN1)CO CDS002555 [0,1,0,1,0,0|2,0,0]=4 451 B8R1.1 O=C1CCC(O1)CCl PH010125 [0,1,0,1,0,0|0,0,0]=2 452 B8R1.1 O=C1OCC(O1)CCl S416657 [0,1,0,1,0,0|1,0,0]=3 453 B8R1.4 CC1=CCCC(=O)C1 PH000095 [0,1,0,1,0,0|1,0,1]=4 454 B8R1.4 CC1CC(CCN1)O CDS008819 [0,1,0,1,0,0|1,0,1]=4 455 B8R1.4 CC1CCOC(O1)C S346918 [0,1,0,1,0,0|1,0,1]=4 456 B8R1.4 CC1CCOS(=O)O1 S359173 [0,1,0,1,0,0|1,0,0]=3 457 B8R1.4 CC1CSCC(O1)C S347396 [0,1,0,1,0,0|1,0,1]=4 458 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,1,0,1,0,0|1,0,1]=4 459 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,1,0,1,0,0|1,0,0]=3 460 B8R1.4 OC1C=C(CCC1)Br T262986 [0,1,0,1,0,0|2,0,0]=4 461 B8R1.18 CC1CC(C(=O)O1)C S327565 [0,1,0,1,0,0|0,0,0]=2 462 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [0,1,0,1,0,0|0,0,0]=2 463 B8R1.34 NC(=O)OC1CSC1 T163708 [0,1,0,1,0,0|2,0,0]=4 464 B8R1.34 O=C(O)C=C1CCC1 T165123 [0,1,0,1,0,0|0,0,1]=3 465 B8R1.34 O=C(O)CC1CNC1 PHB00031 [0,1,0,1,0,0|0,0,0]=2 466 B8R1.40 CO/C(=N/C1CC1)/C T199370 [0,1,0,1,0,0|2,0,0]=4 467 B8R1.40 NCC(=O)NC1CC1 CBR00910 [0,1,0,1,0,0|2,0,0]=4 468 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [0,1,0,1,0,0|0,0,0]=2 469 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [0,1,0,1,0,0|0,0,0]=2 470 B8R1.51 CC1(CNC(=O)O1)C T283703 [0,1,0,1,0,0|1,0,0]=3 471 B8R1.51 CC1(COC(=O)N1)C CBR01583 [0,1,0,1,0,0|2,0,0]=4 472 B8R1.51 NC1CCS(=O)(=O)C1 PH009969 [0,1,0,1,0,0|1,0,1]=4 473 B8R1.51 NC1CCS(=O)(=O)C1 S172014 [0,1,0,1,0,0|1,0,1]=4 474 B8R1.83 COC(=O)C1CC1C EME00059 [0,1,0,1,0,0|0,0,0]=2 475 B8R1.2 NCC1=CCCCC1 CBR00863 [0,1,0,1,0,0|2,0,0]=4 476 B8R1.2 NCC1CCCCO1 CDS006458 [0,1,0,1,0,0|1,0,1]=4 477 B8R1.2 NCC1CCCCO1 CDS006719 [0,1,0,1,0,0|1,0,1]=4 478 B8R1.2 O=CC1=COCCO1 CDS007966 [0,1,0,1,0,0|1,0,1]=4 479 B8R1.2 O=CC1CCCCO1 CDS019507 [0,1,0,1,0,0|0,0,1]=3 480 B8R1.2 ON=C1CCSCC1 SYX00364 [0,1,0,1,0,0|2,0,0]=4 481 B8R1.3 CC1=CCC(CC1)Cl S109576 [0,1,0,1,0,0|2,0,0]=4 482 B8R1.3 CC1=NNC(=O)CC1 R750921 [0,1,0,1,0,0|1,0,1]=4 483 B8R1.3 NC1CCC(=O)CC1 CDS009700 [0,1,0,1,0,0|1,0,0]=3 484 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [0,1,0,1,0,0|1,0,0]=3 485 B8R1.3 N[C@H]1CC[C@@H](CC1)O CDS003274 [0,1,0,1,0,0|1,0,1]=4 486 B8R1.3 N[C@H]1CC[C@H](CC1)O CDS019704 [0,1,0,1,0,0|1,0,1]=4 487 B8R1.3 O=C1CCC(CC1)O T292184 [0,1,0,1,0,0|1,0,0]=3 488 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,1,0,1,0,0|1,0,0]=3 489 B8R1.5 CC1SCCNC1=O R305707 [0,1,0,1,0,0|2,0,0]=4 490 B8R1.5 FC1=C(CCCC1)Br S896187 [0,1,0,1,0,0|2,0,0]=4 491 B8R1.5 NC1CCCNC1=O CDS020148 [0,1,0,1,0,0|1,0,0]=3 492 B8R1.5 N[C@@H]1CCCC[C@H]1O CDS003416 [0,1,0,1,0,0|1,0,1]=4 493 B8R1.5 N[C@H]1CCCC[C@@H]1O CDS003415 [0,1,0,1,0,0|1,0,1]=4 494 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [0,1,0,1,0,0|1,0,0]=3 495 B8R1.5 O=C1CCOCC1F SYX00096 [0,1,0,1,0,0|2,0,0]=4 496 B8R1.5 OC1CCCC=C1Br T272590 [0,1,0,1,0,0|1,0,1]=4 497 B8R1.5 OC1CCCCC1Br PH007482 [0,1,0,1,0,0|1,0,1]=4 498 B8R1.22 CC1=NCCCCN1 S168785 [0,1,0,1,0,0|2,0,0]=4 499 B8R1.22 CC1CCCCCO1 T168866 [0,1,0,1,0,0|1,0,1]=4 500 B8R1.22 O=C1CCSCCN1 SYX00233 [0,1,0,1,0,0|1,0,0]=3 501 B8R1.22 O=C1CNCCCN1 CDS019453 [0,1,0,1,0,0|1,0,0]=3 502 B8R1.22 O=C1CSCCSC1 CBR01192 [0,1,0,1,0,0|1,1,0]=4 503 B8R1.22 OC1CCCCCO1 S866032 [0,1,0,1,0,0|0,0,2]=4 504 B8R1.22 S=C1NCCCCN1 PH000173 [0,1,0,1,0,0|1,1,0]=4 505 B8R1.38 COC(=O)C1CCC1 S851957 [0,1,0,1,0,0|0,0,0]=2 506 B8R1.38 COC(=O)C1CNC1 CDS005119 [0,1,0,1,0,0|1,0,0]=3 507 B8R1.38 NNC(=O)C1CCC1 CBR00212 [0,1,0,1,0,0|1,0,0]=3 508 B8R1.50 CC1CCC(C1O)O S352810 [0,1,0,1,0,0|0,0,2]=4 509 B8R1.50 C[C@H]1[C@@H](CC[C@H]1O)C T297410 [0,1,0,1,0,0|1,0,1]=4 510 B8R1.7 N=C(N)C1CCCO1 PH015042 [0,1,0,1,0,0|2,0,0]=4 511 B8R1.7 NC(=O)C1CCCC1 EME00440 [0,1,0,1,0,0|1,0,0]=3 512 B8R1.7 NC(=O)C1CCCN1 CDS008010 [0,1,0,1,0,0|1,0,0]=3 513 B8R1.7 O=C(O)C1C=CCO1 CDS025234 [0,1,0,1,0,0|0,0,2]=4 514 B8R1.7 O=C(O)C1CCNC1 CDS007406 [0,1,0,1,0,0|0,0,0]=2 515 B8R1.7 O=C(O)[C@@H]1CSCN1 PH000111 [0,1,0,1,0,0|1,0,0]=3 516 B8R1.7 S=C([S-])C1CCCN1 R128589 [0,1,0,1,0,0|0,2,0]=4 517 B8R1.19 CC1CCCS1(=O)=O S566659 [0,1,0,1,0,0|1,0,1]=4 518 B8R1.19 CN1CCCS1(=O)=O CDS023411 [0,1,0,1,0,0|1,0,1]=4 519 B8R1.35 O=C(O)/C=C\C1CC1 PH008009 [0,1,0,1,0,0|0,0,1]=3 520 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [0,1,0,1,0,0|0,0,0]=2 521 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [0,1,0,1,0,0|0,0,0]=2 522 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [0,1,0,1,0,0|0,0,1]=3 523 B8R1.78 CC1(COC1)C(=O)O SYX00377 [0,1,0,1,0,0|1,0,0]=3 524 B8R1.69 CC1(CCS1(=O)=O)C T176273 [0,1,0,1,0,0|1,0,1]=4 525 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [0,1,0,1,0,0|0,0,0]=2 526 B8R1.56 O=S(=O)(Cl)CC1CC1 CDS020474 [0,1,0,1,0,0|1,0,1]=4 527 B8R2.38 [C@@H]12CCC([C@@H]1C2)O T227315 [0,0,0,2,0,0|1,0,1]=4