0 B6R0.4 C=C(Br)CCCO T297658 [0,0,0,0,0,0|2,0,0]=2 1 B6R0.4 C=CCNC(=O)C EME00415 [0,0,0,0,0,0|3,0,1]=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|2,1,0]=3 4 B6R0.4 CC/C=C/C(=O)Cl PH009861 [0,0,0,0,0,0|2,0,2]=4 5 B6R0.4 CCC#CC(=O)C CDS000006 [0,0,0,0,0,0|2,0,2]=4 6 B6R0.4 CCCC=C(C)C S419117 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.4 CCCCC(=N)N PH017352 [0,0,0,0,0,0|3,0,0]=3 8 B6R0.4 CCCCC(=S)N PH000512 [0,0,0,0,0,0|2,1,0]=3 9 B6R0.4 CCCNC(=N)N L254797 [0,0,0,0,0,0|4,0,0]=4 10 B6R0.4 CCCSC(=O)C CDS000298 [0,0,0,0,0,0|3,0,0]=3 11 B6R0.4 CCNCC(=O)N S877379 [0,0,0,0,0,0|3,0,0]=3 12 B6R0.4 CCNCC(=O)N S986194 [0,0,0,0,0,0|3,0,0]=3 13 B6R0.4 CCSCC(=O)C S614262 [0,0,0,0,0,0|3,0,0]=3 14 B6R0.4 CNCCC(=O)O CDS013939 [0,0,0,0,0,0|2,0,0]=2 15 B6R0.4 CO/N=C/C(=O)O CDS023875 [0,0,0,0,0,0|3,0,1]=4 16 B6R0.4 COCCC(=N)N CBR01198 [0,0,0,0,0,0|4,0,0]=4 17 B6R0.4 CSCCC(=O)Cl CDS000414 [0,0,0,0,0,0|3,0,0]=3 18 B6R0.4 N#CCCC(=O)O CDS009069 [0,0,0,0,0,0|1,0,1]=2 19 B6R0.4 NC(=O)CCCCl OTV000845 [0,0,0,0,0,0|2,0,0]=2 20 B6R0.4 NC(=O)NCCCl CDS000493 [0,0,0,0,0,0|3,0,0]=3 21 B6R0.4 NCCNC(=S)S S357634 [0,0,0,0,0,0|2,2,0]=4 22 B6R0.4 O=C(O)CCCS CDS004545 [0,0,0,0,0,0|0,1,0]=1 23 B5R0.1 C=C(C)CSC S866024 [1,0,0,0,0,0|3,0,0]=4 24 B5R0.1 CC(=O)CCN OTV000740 [1,0,0,0,0,0|2,0,0]=3 25 B5R0.1 CCNC(=N)N PH018983 [1,0,0,0,0,0|3,0,0]=4 26 B5R0.1 CCOC(=S)N PH003667 [1,0,0,0,0,0|2,1,0]=4 27 B5R0.1 CCOC(=S)[S-] R464988 [1,0,0,0,0,0|1,2,0]=4 28 B5R0.1 CCOC(=S)[S-] R533475 [1,0,0,0,0,0|1,2,0]=4 29 B5R0.1 CN(C)CCO S573124 [1,0,0,0,0,0|3,0,0]=4 30 B5R0.1 CNCC(=O)C CBR02406 [1,0,0,0,0,0|2,0,0]=3 31 B5R0.1 COCC(=N)N CBR01671 [1,0,0,0,0,0|3,0,0]=4 32 B5R0.1 COCC(=O)N S371874 [1,0,0,0,0,0|2,0,0]=3 33 B5R0.1 CONC(=O)N S802999 [1,0,0,0,0,0|3,0,0]=4 34 B5R0.1 CSCC(=N)N OTV000870 [1,0,0,0,0,0|3,0,0]=4 35 B5R0.1 N=C(N)CCO PH014361 [1,0,0,0,0,0|2,0,0]=3 36 B5R0.1 NCCC(=O)N CDS000027 [1,0,0,0,0,0|2,0,0]=3 37 B5R0.1 O=C(O)/C=C/Cl R426903 [1,0,0,0,0,0|1,0,2]=4 38 B5R0.1 O=C(O)/C=C\I PH010791 [1,0,0,0,0,0|1,0,2]=4 39 B5R0.1 O=C(O)C[Hg]Cl S881910 [1,0,0,0,0,0|2,0,0]=3 40 B5R0.2 C(=O)CCC=C CDS000721 [1,0,0,0,0,0|1,0,1]=3 41 B5R0.2 C=CCNCC PH014544 [1,0,0,0,0,0|3,0,0]=4 42 B5R0.2 C=CCSCC S620327 [1,0,0,0,0,0|3,0,0]=4 43 B5R0.2 C=CSCCO PH007226 [1,0,0,0,0,0|2,0,0]=3 44 B5R0.2 CCC/C=N/O S429139 [1,0,0,0,0,0|2,0,1]=4 45 B5R0.2 CCCCSC S447420 [1,0,0,0,0,0|3,0,0]=4 46 B5R0.2 CCCC[Hg]Cl S829617 [1,0,0,0,0,0|3,0,0]=4 47 B5R0.2 CCSCCO PH011451 [1,0,0,0,0,0|2,0,1]=4 48 B5R0.2 CNCCCBr PH013730 [1,0,0,0,0,0|3,0,0]=4 49 B5R0.2 OC/C=C/CO PH000110 [1,0,0,0,0,0|0,0,3]=4 50 B5R0.2 OCCC#CI T240249 [1,0,0,0,0,0|1,0,2]=4 51 B7R0.2 C=C(Cl)C[C@H](O)CO T269794 [0,1,0,0,0,0|2,0,0]=3 52 B7R0.2 CC(C)C[C@H](N)CO CDS005275 [0,1,0,0,0,0|2,0,1]=4 53 B7R0.2 CCC(C)CC(=O)Cl PH016167 [0,1,0,0,0,0|2,0,0]=3 54 B7R0.2 CCC(N)CC(=O)O CDS006113 [0,1,0,0,0,0|1,0,0]=2 55 B7R0.2 CCC(O)CC(C)O PH001987 [0,1,0,0,0,0|2,0,1]=4 56 B7R0.2 CC[C@H](C)CC(=O)O CDS005352 [0,1,0,0,0,0|1,0,0]=2 57 B7R0.2 CNC(C)CC(=O)N CBR01535 [0,1,0,0,0,0|3,0,0]=4 58 B7R0.2 COC(=O)CC(=O)O CDS001491 [0,1,0,0,0,0|2,0,1]=4 59 B7R0.2 NC(=O)C[C@H](O)CO PH015444 [0,1,0,0,0,0|1,0,0]=2 60 B7R0.2 N[C@H](CO)CC(=O)O CDS007412 [0,1,0,0,0,0|0,0,0]=1 61 B7R0.2 O=[N+]([O-])CC(Cl)CCl S885096 [0,1,0,0,0,0|2,0,1]=4 62 B7R0.3 C(=C(/C)\CC)\CCO T295590 [0,1,0,0,0,0|2,0,1]=4 63 B7R0.3 C(=O)C(=C)CCCC R425885 [0,1,0,0,0,0|2,0,0]=3 64 B7R0.3 C=C(CC)CCCC CDS000215 [0,1,0,0,0,0|3,0,0]=4 65 B7R0.3 CCC#CC(=O)OC T242845 [0,1,0,0,0,0|1,0,2]=4 66 B7R0.3 CCCNC(=O)CCl OTV000047 [0,1,0,0,0,0|3,0,0]=4 67 B7R0.3 CCCOC(=O)CBr PH011324 [0,1,0,0,0,0|3,0,0]=4 68 B7R0.3 CCCOC(=O)CCl S431443 [0,1,0,0,0,0|3,0,0]=4 69 B7R0.3 CCCOC(=O)CN PH019063 [0,1,0,0,0,0|3,0,0]=4 70 B7R0.3 CCOCC(=O)OC EME00071 [0,1,0,0,0,0|2,0,0]=3 71 B7R0.3 CNC(=O)OCCCl L163082 [0,1,0,0,0,0|3,0,0]=4 72 B7R0.3 CNC(=O)OCCO S392650 [0,1,0,0,0,0|2,0,0]=3 73 B7R0.3 CNCCC(=O)NC CBR01261 [0,1,0,0,0,0|3,0,0]=4 74 B7R0.3 COC(=O)CCC#N S369640 [0,1,0,0,0,0|1,0,1]=3 75 B7R0.3 COCCC(=O)NN CDS018970 [0,1,0,0,0,0|3,0,0]=4 76 B7R0.3 NNC(=O)CCCO CDS001562 [0,1,0,0,0,0|1,0,0]=2 77 B7R0.3 NNC(=O)OCCO S749680 [0,1,0,0,0,0|2,0,0]=3 78 B7R0.4 C#CCOCC(=O)C S38874 [0,1,0,0,0,0|2,0,1]=4 79 B7R0.4 C/C(=C\CCCBr)/Br S877557 [0,1,0,0,0,0|3,0,0]=4 80 B7R0.4 C=C(Br)CCCCBr S881252 [0,1,0,0,0,0|3,0,0]=4 81 B7R0.4 C=C=CCCC(=O)O CVT00110 [0,1,0,0,0,0|1,0,1]=3 82 B7R0.4 C=CCCOC(=O)C S510343 [0,1,0,0,0,0|2,0,1]=4 83 B7R0.4 C=CCOCC(=O)O CDS023318 [0,1,0,0,0,0|1,0,1]=3 84 B7R0.4 CC(=O)NCCCO OTV000276 [0,1,0,0,0,0|1,0,0]=2 85 B7R0.4 CC(=O)OCCCS S786683 [0,1,0,0,0,0|1,1,0]=3 86 B7R0.4 CC(C)CNCCO CBR01428 [0,1,0,0,0,0|2,0,1]=4 87 B7R0.4 CC(C)CSCCO PH017930 [0,1,0,0,0,0|2,0,1]=4 88 B7R0.4 CC(C)OCCCO CBR02059 [0,1,0,0,0,0|2,0,1]=4 89 B7R0.4 CC(O)CNCCN S438324 [0,1,0,0,0,0|2,0,1]=4 90 B7R0.4 CC(O)CNCCO S361372 [0,1,0,0,0,0|1,0,1]=3 91 B7R0.4 CCC/C=C/C(=O)C CDS001219 [0,1,0,0,0,0|2,0,1]=4 92 B7R0.4 CCC/C=C/C(=O)N PH008310 [0,1,0,0,0,0|2,0,1]=4 93 B7R0.4 CCCCCC(=N)N CBR01197 [0,1,0,0,0,0|3,0,0]=4 94 B7R0.4 CCCCNC(=O)C CDS013581 [0,1,0,0,0,0|2,0,0]=3 95 B7R0.4 CCCCNC(=S)N S565970 [0,1,0,0,0,0|2,1,0]=4 96 B7R0.4 CCCCSC(=N)N S500534 [0,1,0,0,0,0|3,0,0]=4 97 B7R0.4 CCCCSC(=N)N S557153 [0,1,0,0,0,0|3,0,0]=4 98 B7R0.4 CCCNC[C@@H](C)O PH016360 [0,1,0,0,0,0|2,0,1]=4 99 B7R0.4 CCO/C=C/C(=O)O CDS016341 [0,1,0,0,0,0|1,0,2]=4 100 B7R0.4 CCOCCC(=N)N PH016244 [0,1,0,0,0,0|3,0,0]=4 101 B7R0.4 CCOCCC(=O)O S448745 [0,1,0,0,0,0|1,0,0]=2 102 B7R0.4 CNCCCC(=O)O PH006886 [0,1,0,0,0,0|1,0,0]=2 103 B7R0.4 COCCCC(=O)O CDS021485 [0,1,0,0,0,0|0,0,0]=1 104 B7R0.4 COCCCC(C)O S671169 [0,1,0,0,0,0|1,0,1]=3 105 B7R0.4 CSCCCC(=O)O OTV000795 [0,1,0,0,0,0|0,1,0]=2 106 B7R0.4 CSCCOC(=O)C S375721 [0,1,0,0,0,0|2,1,0]=4 107 B7R0.4 N#CCCCC(=O)O CDS007802 [0,1,0,0,0,0|1,0,0]=2 108 B7R0.4 N#CCSCC(=O)O EME00129 [0,1,0,0,0,0|1,0,1]=3 109 B7R0.4 NC(=O)CCCCO S441481 [0,1,0,0,0,0|1,0,0]=2 110 B7R0.4 NC(=O)COCCO S449792 [0,1,0,0,0,0|1,0,0]=2 111 B7R0.4 NCCNCC(=O)O CDS000144 [0,1,0,0,0,0|1,0,0]=2 112 B7R0.4 NCCOCC(=O)O T160229 [0,1,0,0,0,0|1,0,0]=2 113 B7R0.5 C#CC[C@@H](N)C(=O)O CDS005053 [0,1,0,0,0,0|1,0,1]=3 114 B7R0.5 C(=O)NC(C)C(=O)O L159670 [0,1,0,0,0,0|1,0,2]=4 115 B7R0.5 CC(=O)C(Cl)CCO S561894 [0,1,0,0,0,0|1,0,0]=2 116 B7R0.5 CC(=O)N(C)CCN PH019599 [0,1,0,0,0,0|3,0,0]=4 117 B7R0.5 CC(=O)N(C)CCO CBR01454 [0,1,0,0,0,0|2,0,0]=3 118 B7R0.5 CC(C)C(N)CCO BBO000682 [0,1,0,0,0,0|2,0,1]=4 119 B7R0.5 CC(CCO)N(C)C CBR00155 [0,1,0,0,0,0|3,0,0]=4 120 B7R0.5 CC(OC=O)C(=O)O PH007044 [0,1,0,0,0,0|1,0,2]=4 121 B7R0.5 CCCC(C)C(C)O S433373 [0,1,0,0,0,0|2,0,1]=4 122 B7R0.5 CCN[C@@H](C)C(=O)N CDS021310 [0,1,0,0,0,0|3,0,0]=4 123 B7R0.5 CCOC(C)C(=O)O CBR01494 [0,1,0,0,0,0|2,0,0]=3 124 B7R0.5 CCSC(C)C(=O)O CBR01403 [0,1,0,0,0,0|2,0,0]=3 125 B7R0.5 CNCC(C)C(=O)O CBR01429 [0,1,0,0,0,0|2,0,0]=3 126 B7R0.5 CSC[C@@H](C)C(=O)O PH009560 [0,1,0,0,0,0|2,0,0]=3 127 B7R0.5 NCCC(N)C(=O)O PH018181 [0,1,0,0,0,0|1,0,0]=2 128 B7R0.6 CC(=O)SCC(Cl)Cl S340472 [0,1,0,0,0,0|3,0,0]=4 129 B7R0.6 CC(C)/C=C/C(=O)O CDS003369 [0,1,0,0,0,0|1,0,2]=4 130 B7R0.6 CC(C)CCC(=N)N CBR00806 [0,1,0,0,0,0|3,0,0]=4 131 B7R0.6 CC(C)CCC(=N)N PH014985 [0,1,0,0,0,0|3,0,0]=4 132 B7R0.6 CC(C)CCC(=O)Cl PH015411 [0,1,0,0,0,0|2,0,0]=3 133 B7R0.6 CC(C)COC(=O)N S362840 [0,1,0,0,0,0|3,0,0]=4 134 B7R0.6 CC(C)SCC(=O)O OTV000315 [0,1,0,0,0,0|2,0,0]=3 135 B7R0.6 CN(C)CCC(=O)O CDS000423 [0,1,0,0,0,0|2,0,0]=3 136 B7R0.6 CN(C)CCC(=O)O CDS013778 [0,1,0,0,0,0|2,0,0]=3 137 B7R0.6 C[S+](C)CCC(=O)O CDS000190 [0,1,0,0,0,0|2,0,0]=3 138 B7R0.6 NC(=O)NCC(=O)O L100056 [0,1,0,0,0,0|1,0,2]=4 139 B7R0.6 NC(=S)NCC(=O)O S521191 [0,1,0,0,0,0|1,1,1]=4 140 B7R0.6 O=C(O)CCC(=O)O S427594 [0,1,0,0,0,0|0,0,1]=2 141 B7R0.8 CS(=O)(=O)CCCN T160539 [0,1,0,0,0,0|2,0,1]=4 142 B7R0.8 C[N+](C)(C)CCCO S937398 [0,1,0,0,0,0|3,0,0]=4 143 B7R0.8 O=S(=O)([O-])CCCCl S986429 [0,1,0,0,0,0|2,0,1]=4 144 B7R0.8 O=S(=O)([O-])CCCCl T109665 [0,1,0,0,0,0|2,0,1]=4 145 B7R0.8 O=S(=O)([O-])CCCI S568341 [0,1,0,0,0,0|2,0,1]=4 146 B7R1.2 CC1COC(=O)C1 PH007953 [0,0,0,1,0,0|3,0,0]=4 147 B7R1.2 CC1COC(=O)N1 CBR01603 [0,0,0,1,0,0|3,0,0]=4 148 B7R1.2 CC1COS(=O)O1 S409928 [0,0,0,1,0,0|3,0,0]=4 149 B7R1.2 CC1OC(=O)CS1 PH007278 [0,0,0,1,0,0|2,0,0]=3 150 B7R1.2 C[C@H]1COC(=O)N1 ANV00127 [0,0,0,1,0,0|3,0,0]=4 151 B7R1.2 O=C1C=C(CC1)Cl PH014653 [0,0,0,1,0,0|2,0,1]=4 152 B7R1.2 O=C1CC(CO1)O S672874 [0,0,0,1,0,0|2,0,0]=3 153 B7R1.2 O=C1C[C@H](CO1)O CDS000753 [0,0,0,1,0,0|2,0,0]=3 154 B7R1.2 OC1CCC(O1)O S806188 [0,0,0,1,0,0|0,0,2]=3 155 B7R1.3 IC1=CCCCC1 PH008510 [0,0,0,1,0,0|3,0,0]=4 156 B7R1.3 NC1CCCOC1 CDS009128 [0,0,0,1,0,0|2,0,1]=4 157 B7R1.3 O=C1CCCNC1 CDS006090 [0,0,0,1,0,0|2,0,0]=3 158 B7R1.3 O=C1COCCN1 T160245 [0,0,0,1,0,0|2,0,0]=3 159 B7R1.3 O=C1COCCO1 PH009771 [0,0,0,1,0,0|2,0,0]=3 160 B7R1.3 O=C1CSCCN1 PH010392 [0,0,0,1,0,0|2,1,0]=4 161 B7R1.3 O=C1NCCCN1 S436712 [0,0,0,1,0,0|3,0,0]=4 162 B7R1.3 O=C1NCCCO1 CBR00063 [0,0,0,1,0,0|2,0,0]=3 163 B7R1.3 O=C1OCCCO1 S939668 [0,0,0,1,0,0|2,0,0]=3 164 B7R1.3 O=S1CCCSC1 S885002 [0,0,0,1,0,0|2,1,0]=4 165 B7R1.3 OC1CCCSC1 S461172 [0,0,0,1,0,0|1,1,1]=4 166 B7R1.12 CC1CC1C(=O)N EME00444 [0,0,0,1,0,0|2,0,0]=3 167 B7R1.17 CC1CCS1(=O)=O T172936 [0,0,0,1,0,0|2,0,1]=4 168 B7R1.17 [C@@H]1(CCS1(=O)=O)C T176281 [0,0,0,1,0,0|2,0,1]=4 169 B7R1.18 CC(O)C1CCC1 CDS021460 [0,0,0,1,0,0|2,0,1]=4 170 B7R1.18 NC(=O)C1CCC1 S680745 [0,0,0,1,0,0|2,0,0]=3 171 B7R1.18 NC(=O)C1CNC1 PHB00032 [0,0,0,1,0,0|3,0,0]=4 172 B7R1.18 O=C(O)C1CCN1 CDS008419 [0,0,0,1,0,0|1,0,0]=2 173 B7R1.20 CC(=O)CC1CC1 PH014420 [0,0,0,1,0,0|2,0,0]=3 174 B7R1.20 O=C(O)CC1CC1 CDS000888 [0,0,0,1,0,0|1,0,0]=2 175 B4R0.1 CC(=O)CN CDS020585 [2,0,0,0,0,0|2,0,0]=4 176 B4R0.1 CCB(O)O CDS003542 [2,0,0,0,0,0|1,0,1]=4 177 B4R0.1 CCC(=N)N CBR01339 [2,0,0,0,0,0|2,0,0]=4 178 B4R0.1 CCC(=O)[O-] CDS000543 [2,0,0,0,0,0|0,0,1]=3 179 B4R0.1 CCC(=S)N CDS000328 [2,0,0,0,0,0|1,1,0]=4 180 B4R0.1 CNC(=O)Cl CDS009330 [2,0,0,0,0,0|2,0,0]=4 181 B4R0.1 CSC(=O)C CDS001513 [2,0,0,0,0,0|2,0,0]=4 182 B4R0.1 O=C(O)CS CDS000504 [2,0,0,0,0,0|0,1,0]=3 183 B4R0.1 O=C([O-])CO CDS000626 [2,0,0,0,0,0|0,0,1]=3 184 B4R0.2 C=CCCN CDS021978 [2,0,0,0,0,0|1,0,1]=4 185 B4R0.2 CCCC[NH3+] S342920 [2,0,0,0,0,0|1,0,1]=4 186 B4R0.2 NCCCF CDS007794 [2,0,0,0,0,0|2,0,0]=4 187 B4R0.2 OC/C=C/Br S880973 [2,0,0,0,0,0|1,0,1]=4 188 B4R0.2 OCCCF CDS002969 [2,0,0,0,0,0|1,0,0]=3 189 B4R0.2 OCNCCl R464872 [2,0,0,0,0,0|2,0,0]=4 190 B4R0.2 SCCCN OTV000791 [2,0,0,0,0,0|1,1,0]=4 191 B6R0.1 C=C(CO)CCO T293814 [1,1,0,0,0,0|1,0,0]=3 192 B6R0.1 CC/C=C(\C)/CO S888702 [1,1,0,0,0,0|1,0,1]=4 193 B6R0.1 CCC(=O)COC CDS024044 [1,1,0,0,0,0|2,0,0]=4 194 B6R0.1 CCNC(=O)CBr CBR01984 [1,1,0,0,0,0|2,0,0]=4 195 B6R0.1 CCNC(=O)CCl TMT00299 [1,1,0,0,0,0|2,0,0]=4 196 B6R0.1 CCOC(=O)NC PH010865 [1,1,0,0,0,0|2,0,0]=4 197 B6R0.1 CCOC(=O)N[O-] S859273 [1,1,0,0,0,0|1,0,1]=4 198 B6R0.1 CCSC(=O)CC CDS001498 [1,1,0,0,0,0|2,0,0]=4 199 B6R0.1 CNCC(=O)NC CBR00235 [1,1,0,0,0,0|2,0,0]=4 200 B6R0.1 CNCC(=O)OC PH006931 [1,1,0,0,0,0|1,0,0]=3 201 B6R0.1 N/C(=N\O)/CCO CBR01465 [1,1,0,0,0,0|1,0,0]=3 202 B6R0.1 [Li]OC(=O)CCC S813958 [1,1,0,0,0,0|0,0,0]=2 203 B6R0.2 C=C(C)CC(C)C R289256 [1,1,0,0,0,0|2,0,0]=4 204 B6R0.2 CC(=N)CC(=O)C S366234 [1,1,0,0,0,0|1,0,1]=4 205 B6R0.2 CC(=O)NC(C)C S378992 [1,1,0,0,0,0|2,0,0]=4 206 B6R0.2 CC(=S)CC(=O)N S704164 [1,1,0,0,0,0|1,0,1]=4 207 B6R0.2 CC(C)CC(=O)[O-] S693154 [1,1,0,0,0,0|0,0,1]=3 208 B6R0.2 CC(Cl)CC(=O)O S419621 [1,1,0,0,0,0|0,0,0]=2 209 B6R0.2 CN(C)CC(=O)Cl CDS013657 [1,1,0,0,0,0|2,0,0]=4 210 B6R0.2 NC(=O)CC(=O)O S937436 [1,1,0,0,0,0|0,0,2]=4 211 B6R0.3 C/C=C(/Br)\C(=O)O S864633 [1,1,0,0,0,0|0,0,2]=4 212 B6R0.3 CC(CN)C(=O)O CDS014136 [1,1,0,0,0,0|1,0,0]=3 213 B6R0.3 CC(CS)C(=O)O CDS000283 [1,1,0,0,0,0|0,1,0]=3 214 B6R0.3 CC(O)C(C)CO S309524 [1,1,0,0,0,0|1,0,1]=4 215 B6R0.3 CCC(C)C(=O)N S799637 [1,1,0,0,0,0|1,0,0]=3 216 B6R0.3 CCC(C)[N+](=O)[O-] S919179 [1,1,0,0,0,0|1,0,1]=4 217 B6R0.3 CCC(N)C(=O)N S784044 [1,1,0,0,0,0|1,0,0]=3 218 B6R0.3 CCC(O)C(=O)O CDS000492 [1,1,0,0,0,0|0,0,0]=2 219 B6R0.3 CCC(O)C(=O)[O-] CDS000457 [1,1,0,0,0,0|0,0,1]=3 220 B6R0.3 CNC(C)C(=O)N CBR00065 [1,1,0,0,0,0|2,0,0]=4 221 B6R0.3 CO[C@@H](C)C(=O)O CDS005685 [1,1,0,0,0,0|1,0,0]=3 222 B6R0.3 NCC(N)C(=O)O R278769 [1,1,0,0,0,0|1,0,0]=3 223 B6R0.5 CCCS(=O)(=O)[S-] S47857 [1,1,0,0,0,0|1,0,1]=4 224 B6R0.5 O=S(=O)([O-])CCO CDS003508 [1,1,0,0,0,0|1,0,1]=4 225 B6R0.6 C=C=CCCCO CVT00100 [1,1,0,0,0,0|1,0,0]=3 226 B6R0.6 C=CCSCCC S357391 [1,1,0,0,0,0|2,0,0]=4 227 B6R0.6 CCCCNC=O S550981 [1,1,0,0,0,0|1,0,0]=3 228 B6R0.6 CCCSCCO S408859 [1,1,0,0,0,0|1,0,1]=4 229 B6R0.6 CCSCCCO PH017932 [1,1,0,0,0,0|1,0,1]=4 230 B6R0.6 COCCCC=O CDS022820 [1,1,0,0,0,0|0,0,0]=2 231 B6R0.6 COCCN=C=O CBR02010 [1,1,0,0,0,0|1,0,1]=4 232 B6R0.6 COCCNC=O PH007296 [1,1,0,0,0,0|1,0,0]=3 233 B6R0.6 NCCSCCO S449539 [1,1,0,0,0,0|1,0,1]=4 234 B6R0.6 [C-]#[N+]CCCOC PH015420 [1,1,0,0,0,0|2,0,0]=4 235 B8R0.2 C(=O)C(Br)C(Br)C(=O)O R462519 [0,2,0,0,0,0|0,0,2]=4 236 B8R0.2 CCC(C)C(=O)C(=O)O CDS000039 [0,2,0,0,0,0|1,0,1]=4 237 B8R0.2 CCC(C)C(Br)C(=O)O S705551 [0,2,0,0,0,0|1,0,0]=3 238 B8R0.2 CCC(C)[C@H](Cl)C(=O)O PH002956 [0,2,0,0,0,0|1,0,0]=3 239 B8R0.2 O=C(O)C(Br)C(Br)CBr S881333 [0,2,0,0,0,0|1,0,0]=3 240 B8R0.5 CCCC(=O)CC(=O)C S839566 [0,2,0,0,0,0|2,0,0]=4 241 B8R0.5 CCCC(N)CC(=O)O BBO000362 [0,2,0,0,0,0|1,0,0]=3 242 B8R0.16 CCN(CC)CC(=O)O PH011958 [0,2,0,0,0,0|2,0,0]=4 243 B8R0.19 C[C@H](CO)C[C@@H](C)CO T297240 [0,2,0,0,0,0|1,0,1]=4 244 B8R0.23 CC(=O)C(C)CC(=O)O CDS000200 [0,2,0,0,0,0|0,0,2]=4 245 B8R0.23 CC(C)CC(N)C(=O)N S788902 [0,2,0,0,0,0|2,0,0]=4 246 B8R0.23 CC(C)C[C@@H](O)C(=O)O CDS006369 [0,2,0,0,0,0|1,0,0]=3 247 B8R0.23 CC(C)C[C@H](N)C(=O)N CDS003478 [0,2,0,0,0,0|2,0,0]=4 248 B8R0.23 CC(C)NC(C)C(=O)O PH010417 [0,2,0,0,0,0|2,0,0]=4 249 B8R0.23 CC(C)OC(C)C(=O)O CBR00291 [0,2,0,0,0,0|2,0,0]=4 250 B8R0.23 CC(C)[C@@H](N)CC(=O)O CDS005723 [0,2,0,0,0,0|1,0,0]=3 251 B8R0.23 CC(C)[C@H](N)CC(=O)O CDS005722 [0,2,0,0,0,0|1,0,0]=3 252 B8R0.23 CC(CC(=O)O)N(C)C CBR00883 [0,2,0,0,0,0|2,0,0]=4 253 B8R0.23 CC(CN(C)C)C(=O)O CBR01551 [0,2,0,0,0,0|2,0,0]=4 254 B8R0.23 NC(=O)CC(Br)C(=O)O PH007627 [0,2,0,0,0,0|0,0,2]=4 255 B8R0.23 OC(=O)[C@H](O)CC(=O)N PH009423 [0,2,0,0,0,0|0,0,2]=4 256 B8R0.34 CCC(C)(O)CC(=O)O CDS000460 [0,2,0,0,0,0|1,0,0]=3 257 B8R0.1 CCCC(O)CCCO S838322 [0,2,0,0,0,0|1,0,1]=4 258 B8R0.1 CCCCC(=O)CCC S456489 [0,2,0,0,0,0|2,0,0]=4 259 B8R0.1 CCCNC(=O)OCC S361909 [0,2,0,0,0,0|2,0,0]=4 260 B8R0.1 CCOC(=O)CCC#N PH003642 [0,2,0,0,0,0|1,0,1]=4 261 B8R0.1 CCOC(=O)CCOC CDS025273 [0,2,0,0,0,0|2,0,0]=4 262 B8R0.1 CCOC(=O)NCCO S391980 [0,2,0,0,0,0|1,0,0]=3 263 B8R0.1 N#CCC(=O)NCCO S550701 [0,2,0,0,0,0|2,0,0]=4 264 B8R0.3 CCCC(O)C(=O)CC PH008572 [0,2,0,0,0,0|2,0,0]=4 265 B8R0.3 CCC[C@H](N)C(=O)OC CDS003875 [0,2,0,0,0,0|1,0,0]=3 266 B8R0.6 C#CCCCC(=O)OC T287598 [0,2,0,0,0,0|1,0,0]=3 267 B8R0.6 C=CC(=O)OCCCC S444715 [0,2,0,0,0,0|2,0,0]=4 268 B8R0.6 CCC/C=C/C(=O)OC R436038 [0,2,0,0,0,0|1,0,1]=4 269 B8R0.6 CCCCCC(=O)NN S849049 [0,2,0,0,0,0|2,0,0]=4 270 B8R0.6 CCCCCC(=O)SC CDS010601 [0,2,0,0,0,0|1,1,0]=4 271 B8R0.6 CCCCNC(=O)CCl TMT00394 [0,2,0,0,0,0|2,0,0]=4 272 B8R0.6 CCCCNC(=O)OC S352683 [0,2,0,0,0,0|1,0,0]=3 273 B8R0.6 CCCCOC(=O)CCl S431451 [0,2,0,0,0,0|2,0,0]=4 274 B8R0.6 CCCCOC(=O)CS S436992 [0,2,0,0,0,0|1,1,0]=4 275 B8R0.6 CCOCCC(=O)OC PH000125 [0,2,0,0,0,0|1,0,0]=3 276 B8R0.6 CCSCCC(=O)OC S365688 [0,2,0,0,0,0|1,0,0]=3 277 B8R0.6 COC(=O)CCN=C=O PH010957 [0,2,0,0,0,0|0,0,2]=4 278 B8R0.6 COC(=O)CNCC#N CDS021131 [0,2,0,0,0,0|1,0,1]=4 279 B8R0.6 COC(=O)NCCC#N T284297 [0,2,0,0,0,0|1,0,1]=4 280 B8R0.6 O=CCCCC(O)C=O PH009970 [0,2,0,0,0,0|0,0,2]=4 281 B8R0.8 CCC/C=C(\C)/C(=O)O CDS000408 [0,2,0,0,0,0|1,0,1]=4 282 B8R0.8 CCCCC(=O)N(C)C S939811 [0,2,0,0,0,0|2,0,0]=4 283 B8R0.8 CCCCC(C)C(=O)Cl PH011486 [0,2,0,0,0,0|2,0,0]=4 284 B8R0.8 CCCCC(N)C(=O)N CDS003890 [0,2,0,0,0,0|2,0,0]=4 285 B8R0.8 CN(C)C(=O)CCCN CBR00927 [0,2,0,0,0,0|2,0,0]=4 286 B8R0.8 CSCCC(O)C(=O)O PH000120 [0,2,0,0,0,0|0,1,0]=3 287 B8R0.8 NCCCC(N)C(=O)O S594881 [0,2,0,0,0,0|1,0,0]=3 288 B8R0.8 [C@H](N)(CSCC)C(=O)O S361615 [0,2,0,0,0,0|1,0,0]=3 289 B8R0.9 C=CC(=O)OCC(C)O S511951 [0,2,0,0,0,0|2,0,0]=4 290 B8R0.9 CC(=NO)CCC(=O)O S354201 [0,2,0,0,0,0|0,0,1]=3 291 B8R0.9 CC(=O)OCC(O)CCl PH006987 [0,2,0,0,0,0|2,0,0]=4 292 B8R0.9 CC(=O)SCC(C)CCl S344397 [0,2,0,0,0,0|2,0,0]=4 293 B8R0.9 CCC(=O)CCC(=O)O S574090 [0,2,0,0,0,0|1,0,0]=3 294 B8R0.9 COC(=O)NCC(=O)O CDS020780 [0,2,0,0,0,0|1,0,1]=4 295 B8R0.9 NCC(=O)NCC(=O)O S456829 [0,2,0,0,0,0|1,0,1]=4 296 B8R0.9 O=C(O)CNC(=O)CCl S451770 [0,2,0,0,0,0|1,0,1]=4 297 B8R0.7 C#C/C=C/CCC(=O)O CVT00120 [0,2,0,0,0,0|1,0,1]=4 298 B8R0.7 C(=O)OCCCC(=O)C R396036 [0,2,0,0,0,0|1,0,0]=3 299 B8R0.7 C=C/C=C/CCC(=O)O CVT00134 [0,2,0,0,0,0|1,0,1]=4 300 B8R0.7 C=CCOCCC(=O)O CDS000343 [0,2,0,0,0,0|1,0,0]=3 301 B8R0.7 CC(=O)NCCCCN CDS021099 [0,2,0,0,0,0|2,0,0]=4 302 B8R0.7 CCC/C=C/CC(=O)O CDS000348 [0,2,0,0,0,0|1,0,0]=3 303 B8R0.7 CCCCCOC(=O)Cl CDS000346 [0,2,0,0,0,0|2,0,0]=4 304 B8R0.7 CCCCOCC(=O)O CDS008145 [0,2,0,0,0,0|1,0,0]=3 305 B8R0.7 CCCC[Hg]OC(=O)C S814512 [0,2,0,0,0,0|2,0,0]=4 306 B8R0.7 CCCNCCC(=O)O OTV000481 [0,2,0,0,0,0|1,0,0]=3 307 B8R0.7 CCSCCCC(=O)O PH008798 [0,2,0,0,0,0|0,1,0]=3 308 B8R0.7 COCCCNC(=S)N S649139 [0,2,0,0,0,0|1,1,0]=4 309 B8R0.7 N#CCCNCC(=O)O R436143 [0,2,0,0,0,0|1,0,0]=3 310 B8R0.7 NC(=O)CCCCCBr CDS003086 [0,2,0,0,0,0|2,0,0]=4 311 B8R0.7 NCCCCCC(=O)N CDS015235 [0,2,0,0,0,0|2,0,0]=4 312 B8R0.7 NCCSCCC(=O)O PH011733 [0,2,0,0,0,0|1,0,0]=3 313 B8R0.7 O=C(O)CCNCCO S888699 [0,2,0,0,0,0|0,0,0]=2 314 B8R0.7 O=C(O)CCOCCO CDS021155 [0,2,0,0,0,0|0,0,0]=2 315 B8R0.21 CCCCCS(=O)(=O)O PH018433 [0,2,0,0,0,0|2,0,0]=4 316 B8R0.21 CCCCNS(=O)(=O)O R159344 [0,2,0,0,0,0|2,0,0]=4 317 B8R0.21 COCCCS(=O)(=O)Cl CDS020346 [0,2,0,0,0,0|1,0,1]=4 318 B8R0.21 NCCCSS(=O)(=O)O PH007641 [0,2,0,0,0,0|2,0,0]=4 319 B8R0.28 CC(=CCC[C@H](C)O)C T296155 [0,2,0,0,0,0|2,0,0]=4 320 B8R0.28 CC(=O)CCCC(=O)N PH008391 [0,2,0,0,0,0|1,0,1]=4 321 B8R0.28 CC(=O)CCCC(C)C CDS000306 [0,2,0,0,0,0|2,0,0]=4 322 B8R0.28 CC(=O)CCCN(C)C PH014778 [0,2,0,0,0,0|2,0,0]=4 323 B8R0.28 CC(=O)CCC[N+](=O)[O-] S885983 [0,2,0,0,0,0|1,0,1]=4 324 B8R0.28 CC(=O)CSCC(C)C EME00074 [0,2,0,0,0,0|2,0,0]=4 325 B8R0.28 CC(C)CCCC(=O)O CDS003381 [0,2,0,0,0,0|1,0,0]=3 326 B8R0.28 CC(C)COCC(=O)O CDS014100 [0,2,0,0,0,0|1,0,0]=3 327 B8R0.28 CC(C)NCCC(=O)N CDS021106 [0,2,0,0,0,0|2,0,0]=4 328 B8R0.28 CC(O)COCC(C)O PH011069 [0,2,0,0,0,0|1,0,1]=4 329 B8R0.28 N=C(N)SCCC(=O)O S351814 [0,2,0,0,0,0|1,0,1]=4 330 B8R0.28 NC(=O)CCCC(=O)O CBR00275 [0,2,0,0,0,0|0,0,1]=3 331 B8R0.28 NC(=O)COCC(=O)O CBR00075 [0,2,0,0,0,0|0,0,2]=4 332 B8R0.28 NC(=O)CSCC(=O)O EME00128 [0,2,0,0,0,0|0,0,2]=4 333 B8R0.28 NC(=S)SCCC(=O)O S347884 [0,2,0,0,0,0|0,1,1]=4 334 B8R0.28 [C@H](C)(O)CCC=C(C)C T232645 [0,2,0,0,0,0|2,0,0]=4 335 B8R0.12 CCCC(C)(C)C(=O)C PH011400 [0,2,0,0,0,0|2,0,0]=4 336 B8R0.12 CCCC(C)(O)C(=O)C PH007070 [0,2,0,0,0,0|2,0,0]=4 337 B8R0.12 CSCC(C)(C)C(=O)O PH007648 [0,2,0,0,0,0|2,0,0]=4 338 B8R0.14 CCCC(O)P(=O)(O)O PH007233 [0,2,0,0,0,0|2,0,0]=4 339 B8R0.15 CCN(CCO)C(=O)C PH010390 [0,2,0,0,0,0|2,0,0]=4 340 B8R0.29 CC(C)(C)CCC(=O)O CDS009242 [0,2,0,0,0,0|1,0,0]=3 341 B8R0.29 CC(C)(C)OCC(=O)O CDS002729 [0,2,0,0,0,0|2,0,0]=4 342 B8R0.29 CC(C)(N)CCC(=O)O T160458 [0,2,0,0,0,0|1,0,0]=3 343 B8R0.29 CC(C)(O)C#CC(=O)O CBR01106 [0,2,0,0,0,0|0,0,2]=4 344 B8R0.29 CC(C)CCS(=O)(=O)O PH016300 [0,2,0,0,0,0|2,0,0]=4 345 B8R0.29 NS(=O)(=O)CCC(=O)O CDS023249 [0,2,0,0,0,0|1,0,1]=4 346 B8R0.29 O=C(Br)CCC(F)(F)F S818917 [0,2,0,0,0,0|2,0,0]=4 347 B8R0.29 O=C(O)CCC(F)(F)F CDS000911 [0,2,0,0,0,0|1,0,0]=3 348 B8R0.29 O=C(O)NC[PH](=O)(=O)O S28909 [0,2,0,0,0,0|2,0,0]=4 349 B6R1.2 O=C1NCCS1 CDS011623 [1,0,0,1,0,0|1,1,0]=4 350 B6R1.2 OC1CCCO1 CDS007077 [1,0,0,1,0,0|0,0,2]=4 351 B6R1.2 P1(=O)OCCO1 S428957 [1,0,0,1,0,0|2,0,0]=4 352 B6R1.5 O=C1CC(C1)Br SYX00267 [1,0,0,1,0,0|2,0,0]=4 353 B6R1.8 CC1OC1CO PH008155 [1,0,0,1,0,0|1,0,1]=4 354 B6R1.10 O=S1(=O)CCC1 S620734 [1,0,0,1,0,0|1,0,1]=4 355 B6R1.11 NC(=O)C1CC1 S455989 [1,0,0,1,0,0|1,0,0]=3 356 B6R1.11 NC(=S)C1CC1 PH011536 [1,0,0,1,0,0|1,1,0]=4 357 B6R1.4 CC1CCC1=O CDS021461 [1,0,0,1,0,0|1,0,0]=3 358 B6R1.4 O=C1CCC1=O S869309 [1,0,0,1,0,0|0,0,2]=4 359 B8R1.1 CCC1CNC(=O)C1 CBR00057 [0,1,0,1,0,0|2,0,0]=4 360 B8R1.1 CCC1COC(=O)N1 CBR02121 [0,1,0,1,0,0|2,0,0]=4 361 B8R1.1 NC[C@H]1CCC(=O)N1 CDS019095 [0,1,0,1,0,0|2,0,0]=4 362 B8R1.1 O=C1CC(CN1)CO CDS002555 [0,1,0,1,0,0|1,0,0]=3 363 B8R1.1 O=C1CCC(O1)CCl PH010125 [0,1,0,1,0,0|1,0,0]=3 364 B8R1.1 O=C1OCC(O1)CCl S416657 [0,1,0,1,0,0|1,0,0]=3 365 B8R1.4 CC1CCOS(=O)O1 S359173 [0,1,0,1,0,0|2,0,0]=4 366 B8R1.4 NC1=CC(=O)CCC1 S897639 [0,1,0,1,0,0|2,0,0]=4 367 B8R1.4 NC1CCNC(=O)C1 CDS024233 [0,1,0,1,0,0|2,0,0]=4 368 B8R1.4 OC1C=C(CCC1)Br T262986 [0,1,0,1,0,0|2,0,0]=4 369 B8R1.18 CC1CC(C(=O)O1)C S327565 [0,1,0,1,0,0|1,0,0]=3 370 B8R1.18 C[C@H]1CC(=O)O[C@H]1C T261912 [0,1,0,1,0,0|1,0,0]=3 371 B8R1.34 O=C(O)C=C1CCC1 T165123 [0,1,0,1,0,0|1,0,1]=4 372 B8R1.34 O=C(O)CC1CNC1 PHB00031 [0,1,0,1,0,0|1,0,0]=3 373 B8R1.43 O=C(O)[C@H]1C[C@@H]1CBr PH016790 [0,1,0,1,0,0|1,0,0]=3 374 B8R1.51 CC1(CCC(=O)O1)C CDS007697 [0,1,0,1,0,0|1,0,0]=3 375 B8R1.51 CC1(CNC(=O)O1)C T283703 [0,1,0,1,0,0|2,0,0]=4 376 B8R1.83 COC(=O)C1CC1C EME00059 [0,1,0,1,0,0|1,0,0]=3 377 B8R1.2 O=CC1=COCCO1 CDS007966 [0,1,0,1,0,0|2,0,0]=4 378 B8R1.2 O=CC1CCCCO1 CDS019507 [0,1,0,1,0,0|1,0,1]=4 379 B8R1.2 OCC1CCCOC1 CDS015486 [0,1,0,1,0,0|1,0,1]=4 380 B8R1.3 NC1CCC(=O)CC1 CDS009700 [0,1,0,1,0,0|2,0,0]=4 381 B8R1.3 N[C@H]1CCC(=O)NC1 CDS013956 [0,1,0,1,0,0|2,0,0]=4 382 B8R1.3 O=C1CCC(CC1)O T292184 [0,1,0,1,0,0|1,0,0]=3 383 B8R1.3 O=C1CC[C@@H](CN1)O CDS010026 [0,1,0,1,0,0|1,0,0]=3 384 B8R1.5 NC1CCCNC1=O CDS020148 [0,1,0,1,0,0|2,0,0]=4 385 B8R1.5 N[C@H]1CCCNC1=O CDS019710 [0,1,0,1,0,0|2,0,0]=4 386 B8R1.22 O=C1CCSCCN1 SYX00233 [0,1,0,1,0,0|2,0,0]=4 387 B8R1.22 O=C1CNCCCN1 CDS019453 [0,1,0,1,0,0|2,0,0]=4 388 B8R1.22 O=C1CSCCSC1 CBR01192 [0,1,0,1,0,0|1,1,0]=4 389 B8R1.38 COC(=O)C1CCC1 S851957 [0,1,0,1,0,0|1,0,0]=3 390 B8R1.38 COC(=O)C1CNC1 CDS005119 [0,1,0,1,0,0|2,0,0]=4 391 B8R1.38 NNC(=O)C1CCC1 CBR00212 [0,1,0,1,0,0|2,0,0]=4 392 B8R1.50 CC1CCC(C1O)O S352810 [0,1,0,1,0,0|1,0,1]=4 393 B8R1.7 N=C(N)C1CCCO1 PH015042 [0,1,0,1,0,0|2,0,0]=4 394 B8R1.7 NC(=O)C1CCCC1 EME00440 [0,1,0,1,0,0|2,0,0]=4 395 B8R1.7 NC(=O)C1CCCN1 CDS008010 [0,1,0,1,0,0|2,0,0]=4 396 B8R1.7 O=C(O)C1C=CCO1 CDS025234 [0,1,0,1,0,0|0,0,1]=3 397 B8R1.7 O=C(O)C1CCNC1 CDS007406 [0,1,0,1,0,0|1,0,0]=3 398 B8R1.7 O=C(O)[C@@H]1CSCN1 PH000111 [0,1,0,1,0,0|1,0,0]=3 399 B8R1.35 O=C(O)/C=C\C1CC1 PH008009 [0,1,0,1,0,0|1,0,1]=4 400 B8R1.23 O=C(O)C1CC(C1)F CDS023094 [0,1,0,1,0,0|1,0,0]=3 401 B8R1.23 O=C(O)C1CC(C1)O CDS022840 [0,1,0,1,0,0|0,0,0]=2 402 B8R1.23 O=C1CC(C1)C(=O)O CDS004694 [0,1,0,1,0,0|0,0,2]=4 403 B8R1.78 CC1(COC1)C(=O)O SYX00377 [0,1,0,1,0,0|2,0,0]=4 404 B8R1.77 CC1(CC1C(=O)O)C CDS011183 [0,1,0,1,0,0|1,0,0]=3