0 B5R0.2 BrCCCCBr 07234 [0,0,0,0,0,0|3,0,1]=4 1 B5R0.2 C#CCCCC 27224 [0,0,0,0,0,0|2,0,1]=3 2 B5R0.2 C#CCCCCl 26766 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.2 C#CCCCO 26853 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.2 C=CCCCN 20850 [0,0,0,0,0,0|3,0,0]=3 5 B5R0.2 CCC#CCO 27593 [0,0,0,0,0,0|1,0,3]=4 6 B5R0.2 COCCCCl 17320 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.2 COCCOC 03668 [0,0,0,0,0,0|4,0,0]=4 8 B5R0.2 CSCCCO 29789 [0,0,0,0,0,0|2,0,2]=4 9 B5R0.2 N#CCCCBr 01488 [0,0,0,0,0,0|3,0,1]=4 10 B5R0.2 NCCCCN 21982 [0,0,0,0,0,0|3,0,1]=4 11 B5R0.2 NCCCCN 21983 [0,0,0,0,0,0|3,0,1]=4 12 B5R0.2 NCCCCO 14276 [0,0,0,0,0,0|2,0,2]=4 13 B5R0.2 NOC\C=C\Cl 29100 [0,0,0,0,0,0|4,0,0]=4 14 B4R0.2 C#CCCC 27222 [1,0,0,0,0,0|1,0,1]=3 15 B4R0.2 C#CCCN 19301 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.2 C#CCCO 24463 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.2 C=CCC#N 26796 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.2 C=CCCBr 24439 [1,0,0,0,0,0|2,0,0]=3 19 B4R0.2 C=CCON 27343 [1,0,0,0,0,0|1,0,2]=4 20 B4R0.2 C=CC[Pd]Cl 31490 [1,0,0,0,0,0|3,0,0]=4 21 B4R0.2 CCCCBr 24440 [1,0,0,0,0,0|1,0,1]=3 22 B4R0.2 CCNCC 14089 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.2 CNCCCl 22455 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.2 COCCBr 26740 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.2 ClCCCBr 24449 [1,0,0,0,0,0|2,0,1]=4 26 B4R0.2 N#CCCO 00795 [1,0,0,0,0,0|2,0,1]=4 27 B4R0.2 NCCCBr 15159 [1,0,0,0,0,0|2,0,1]=4 28 B4R0.2 NCCCN 24749 [1,0,0,0,0,0|2,0,1]=4 29 B4R0.2 NCCCO 15138 [1,0,0,0,0,0|1,0,2]=4 30 B4R0.2 O=[As]O[As]=O 30201 [1,0,0,0,0,0|3,0,0]=4 31 B4R0.2 O=[Bi]O[Bi]=O 30564 [1,0,0,0,0,0|3,0,0]=4 32 B4R0.2 O=[Bi]O[Bi]=O 30659 [1,0,0,0,0,0|3,0,0]=4 33 B4R0.2 O=[Co]O[Co]=O 30583 [1,0,0,0,0,0|3,0,0]=4 34 B4R0.2 O=[Co]O[Co]=O 30664 [1,0,0,0,0,0|3,0,0]=4 35 B4R0.2 O=[Cr]O[Cr]=O 27259 [1,0,0,0,0,0|3,0,0]=4 36 B4R0.2 O=[Ni]O[Ni]=O 30626 [1,0,0,0,0,0|3,0,0]=4 37 B4R0.2 OCCCBr 24461 [1,0,0,0,0,0|1,0,2]=4 38 B4R0.2 OCCCO 24462 [1,0,0,0,0,0|1,0,2]=4 39 B6R0.1 CCC[C@@H](N)CO 16570 [0,1,0,0,0,0|1,0,2]=4 40 B6R0.1 CCC[C@H](N)CO 16550 [0,1,0,0,0,0|1,0,2]=4 41 B6R0.4 C#CCCC(=O)O 26911 [0,1,0,0,0,0|1,0,2]=4 42 B6R0.4 C#CCCC(=O)O 29558 [0,1,0,0,0,0|1,0,2]=4 43 B6R0.4 CCCNC(C)C 22381 [0,1,0,0,0,0|2,0,1]=4 44 B6R0.4 NCCCC(=O)O 04887 [0,1,0,0,0,0|2,0,0]=3 45 B6R0.4 O=C(O)CCCBr 26847 [0,1,0,0,0,0|2,0,0]=3 46 B6R0.4 O=C(O)CCCS 22299 [0,1,0,0,0,0|2,0,0]=3 47 B6R0.6 CCCCCC=O 24524 [0,1,0,0,0,0|1,0,0]=2 48 B6R0.6 CC\C=C/CCO 29788 [0,1,0,0,0,0|3,0,0]=4 49 B6R0.6 ClCCOCCCl 32063 [0,1,0,0,0,0|2,0,1]=4 50 B6R0.6 NCCCCCO 15142 [0,1,0,0,0,0|1,0,2]=4 51 B6R0.6 OCCCCCO 01575 [0,1,0,0,0,0|1,0,2]=4 52 B6R1.1 C1=CCCCC1 27684 [0,0,0,1,0,0|2,0,0]=3 53 B6R1.1 C1=COCCC1 12988 [0,0,0,1,0,0|1,0,0]=2 54 B6R1.1 C1CCNCC1 02351 [0,0,0,1,0,0|2,0,1]=4 55 B6R1.2 BrC1CCCC1 14052 [0,0,0,1,0,0|2,0,1]=4 56 B6R1.2 CC1=NCCC1 29954 [0,0,0,1,0,0|2,0,0]=3 57 B6R1.2 ClC1CCCC1 26772 [0,0,0,1,0,0|2,0,1]=4 58 B6R1.2 N=C1CCCS1 02326 [0,0,0,1,0,0|1,1,0]=3 59 B6R1.2 NC1CCOC1 18225 [0,0,0,1,0,0|2,0,1]=4 60 B6R1.2 O=C1C=CCN1 18447 [0,0,0,1,0,0|1,0,2]=4 61 B6R1.2 O=C1CCCC1 26774 [0,0,0,1,0,0|1,0,0]=2 62 B6R1.2 O=C1CCCN1 26934 [0,0,0,1,0,0|1,0,0]=2 63 B6R1.2 O=C1CCNC1 31268 [0,0,0,1,0,0|2,0,0]=3 64 B6R1.2 O=C1CCSC1 29785 [0,0,0,1,0,0|2,0,0]=3 65 B6R1.2 O=C1NCCN1 01974 [0,0,0,1,0,0|2,0,0]=3 66 B6R1.2 O=C1NCCO1 31325 [0,0,0,1,0,0|1,0,0]=2 67 B6R1.2 S=C1NCCN1 21990 [0,0,0,1,0,0|2,1,0]=4 68 B6R1.6 NNC1CCC1 18184 [0,0,0,1,0,0|3,0,0]=4 69 B3R0.1 CCON 27342 [2,0,0,0,0,0|1,0,0]=3 70 B3R0.1 CNOC 02098 [2,0,0,0,0,0|1,0,1]=4 71 B3R0.1 NCCBr 14308 [2,0,0,0,0,0|2,0,0]=4 72 B3R0.1 NCCCl 24573 [2,0,0,0,0,0|2,0,0]=4 73 B3R0.1 NCCCl 29860 [2,0,0,0,0,0|2,0,0]=4 74 B3R0.1 NCCO 01169 [2,0,0,0,0,0|1,0,0]=3 75 B3R0.1 NCCO 01731 [2,0,0,0,0,0|1,0,0]=3 76 B3R0.1 NCCO 30090 [2,0,0,0,0,0|1,0,0]=3 77 B3R0.1 NCCS 02839 [2,0,0,0,0,0|1,1,0]=4 78 B3R0.1 NCCS 21200 [2,0,0,0,0,0|1,1,0]=4 79 B3R0.1 OCCO 02069 [2,0,0,0,0,0|1,0,0]=3 80 B5R0.1 C#CCC(=O)O 28620 [1,1,0,0,0,0|0,0,2]=4 81 B5R0.1 CC(=O)NCO 02319 [1,1,0,0,0,0|2,0,0]=4 82 B5R0.1 CCOC(C)=O 00757 [1,1,0,0,0,0|0,0,0]=2 83 B5R0.1 CCOC(C)=O 30066 [1,1,0,0,0,0|0,0,0]=2 84 B5R0.1 CCOC(N)=O 27154 [1,1,0,0,0,0|0,0,0]=2 85 B5R0.1 CNCC(=O)O 01319 [1,1,0,0,0,0|1,0,0]=3 86 B5R0.1 CNCC(N)=O 06366 [1,1,0,0,0,0|1,0,0]=3 87 B5R0.1 C\C=C\C(=O)O 26844 [1,1,0,0,0,0|0,0,2]=4 88 B5R0.1 N#CCC(=O)O 14385 [1,1,0,0,0,0|1,0,1]=4 89 B5R0.1 N#CCC(N)=O 27159 [1,1,0,0,0,0|1,0,1]=4 90 B5R0.1 NCCC(=O)O 00324 [1,1,0,0,0,0|1,0,0]=3 91 B5R0.1 NCCC(N)=O 04406 [1,1,0,0,0,0|1,0,0]=3 92 B5R0.1 O=C(O)CCBr 24459 [1,1,0,0,0,0|1,0,0]=3 93 B5R0.3 O=CC(O)CO 20937 [1,1,0,0,0,0|1,0,0]=3 94 B5R0.3 O=C[C@H](O)CO 21212 [1,1,0,0,0,0|1,0,0]=3 95 B7R0.2 NCC(O)CC(=O)O 12034 [0,2,0,0,0,0|2,0,0]=4 96 B7R0.2 N[C@@H](CO)CC(=O)O 12753 [0,2,0,0,0,0|2,0,0]=4 97 B7R0.2 N[C@H](CO)CC(=O)O 15222 [0,2,0,0,0,0|2,0,0]=4 98 B7R0.3 COC(=O)CCCBr 27605 [0,2,0,0,0,0|2,0,0]=4 99 B7R0.3 COC(=O)CCCN 31340 [0,2,0,0,0,0|2,0,0]=4 100 B7R0.5 CCCC(=O)C(=O)[O-] 20956 [0,2,0,0,0,0|1,0,0]=3 101 B7R0.5 CCCC(N)C(=O)O 06818 [0,2,0,0,0,0|1,0,0]=3 102 B7R0.5 CCC[C@@H](N)C(=O)O 03406 [0,2,0,0,0,0|1,0,0]=3 103 B7R0.5 CCC[C@H](N)C(=O)O 02041 [0,2,0,0,0,0|1,0,0]=3 104 B7R0.5 CCC[C@H](N)C(N)=O 06143 [0,2,0,0,0,0|1,0,0]=3 105 B7R0.5 CCOC(=O)C(C)=O 21912 [0,2,0,0,0,0|2,0,0]=4 106 B7R0.5 NC(CCO)C(=O)O 01898 [0,2,0,0,0,0|2,0,0]=4 107 B7R0.5 NCCC(N)C(=O)O 21652 [0,2,0,0,0,0|2,0,0]=4 108 B7R0.5 NCCC(O)C(=O)O 23190 [0,2,0,0,0,0|2,0,0]=4 109 B7R0.5 NCC[C@@H](N)C(=O)O 05122 [0,2,0,0,0,0|2,0,0]=4 110 B7R0.5 NCC[C@H](N)C(=O)O 05121 [0,2,0,0,0,0|2,0,0]=4 111 B7R0.5 NCC[C@H](N)C(=O)O 14253 [0,2,0,0,0,0|2,0,0]=4 112 B7R0.5 NCC[C@H](O)C(=O)O 30407 [0,2,0,0,0,0|2,0,0]=4 113 B7R0.5 N[C@@H](CCO)C(=O)O 02051 [0,2,0,0,0,0|2,0,0]=4 114 B7R0.5 N[C@@H](CCS)C(=O)O 21338 [0,2,0,0,0,0|2,0,0]=4 115 B7R0.5 N[C@H](CCO)C(=O)O 04449 [0,2,0,0,0,0|2,0,0]=4 116 B7R0.10 O=C[C@H](O)[C@H](O)CO 21235 [0,2,0,0,0,0|2,0,0]=4 117 B7R0.4 CC(=O)NCCCN 23890 [0,2,0,0,0,0|1,0,0]=3 118 B7R0.4 CN(C)CCCC=O 18994 [0,2,0,0,0,0|1,0,0]=3 119 B7R0.4 CNCCCC(=O)O 06613 [0,2,0,0,0,0|1,0,0]=3 120 B7R0.4 NCCCCC(=O)O 06917 [0,2,0,0,0,0|1,0,0]=3 121 B7R0.4 NCCCCC(=O)O 21636 [0,2,0,0,0,0|1,0,0]=3 122 B7R0.4 NCCNCC(=O)O 09646 [0,2,0,0,0,0|2,0,0]=4 123 B7R0.4 O=C(Cl)CCCCBr 27364 [0,2,0,0,0,0|1,0,0]=3 124 B7R0.4 O=C(O)CCCCBr 22022 [0,2,0,0,0,0|1,0,0]=3 125 B7R0.4 O=C(O)CCCCCl 26912 [0,2,0,0,0,0|1,0,0]=3 126 B7R0.6 CC(=O)CCC(C)=O 27195 [0,2,0,0,0,0|1,0,1]=4 127 B7R0.6 CC(=O)CNC(C)=O 18453 [0,2,0,0,0,0|1,0,1]=4 128 B7R0.8 CCCCS(=O)(=O)[O-] 22838 [0,2,0,0,0,0|2,0,0]=4 129 B7R0.1 CCCCCCC=O 30760 [0,2,0,0,0,0|1,0,0]=3 130 B7R0.1 O=CCCCCCCl 26394 [0,2,0,0,0,0|1,0,0]=3 131 B5R1.1 C1CCOC1 00761 [1,0,0,1,0,0|0,0,1]=3 132 B5R1.1 C1CCOC1 04835 [1,0,0,1,0,0|0,0,1]=3 133 B5R1.1 C1COCO1 26865 [1,0,0,1,0,0|0,0,2]=4 134 B5R1.2 IC1COC1 31868 [1,0,0,1,0,0|1,0,1]=4 135 B5R1.2 NC1COC1 31466 [1,0,0,1,0,0|1,0,1]=4 136 B5R1.2 O=C1COC1 31468 [1,0,0,1,0,0|1,0,0]=3 137 B5R1.2 OC1COC1 31486 [1,0,0,1,0,0|1,0,1]=4 138 B5R1.3 BrCC1CC1 07249 [1,0,0,1,0,0|1,0,1]=4 139 B5R1.3 ClCC1CO1 24484 [1,0,0,1,0,0|1,0,1]=4 140 B5R1.3 ClC[C@@H]1CO1 24603 [1,0,0,1,0,0|1,0,1]=4 141 B5R1.3 ClC[C@H]1CO1 24602 [1,0,0,1,0,0|1,0,1]=4 142 B5R1.3 OC[C@@H]1CO1 29803 [1,0,0,1,0,0|1,0,1]=4 143 B7R1.1 ON=C1CCCC1 26775 [0,1,0,1,0,0|1,0,1]=4 144 B7R1.2 O=C1CCC(=O)N1 24498 [0,1,0,1,0,0|1,0,1]=4 145 B7R1.2 O=C1CCC(=O)O1 02106 [0,1,0,1,0,0|0,0,1]=3 146 B7R1.3 BrC1CCCOC1 20114 [0,1,0,1,0,0|1,0,1]=4 147 B7R1.3 BrC1CCOCC1 20248 [0,1,0,1,0,0|1,0,1]=4 148 B7R1.3 CN1CCOCC1 02333 [0,1,0,1,0,0|1,0,1]=4 149 B7R1.3 IC1CCOCC1 19007 [0,1,0,1,0,0|1,0,1]=4 150 B7R1.3 NC1CCCOC1 18227 [0,1,0,1,0,0|1,0,1]=4 151 B7R1.3 NC1CCCOC1 20873 [0,1,0,1,0,0|1,0,1]=4 152 B7R1.3 NC1CCOCC1 17091 [0,1,0,1,0,0|1,0,1]=4 153 B7R1.3 O=C1C=CCCC1 31546 [0,1,0,1,0,0|1,0,0]=3 154 B7R1.3 O=C1CCCNC1 14263 [0,1,0,1,0,0|1,0,0]=3 155 B7R1.3 O=C1CCCOC1 19383 [0,1,0,1,0,0|0,0,0]=2 156 B7R1.3 O=C1CCOCC1 16995 [0,1,0,1,0,0|1,0,0]=3 157 B7R1.3 OC1CCCOC1 20872 [0,1,0,1,0,0|0,0,2]=4 158 B7R1.4 CC1OCCC1=O 29783 [0,1,0,1,0,0|1,0,0]=3 159 B7R1.4 CN1CCCC1=O 00741 [0,1,0,1,0,0|1,0,0]=3 160 B7R1.4 CN1CCCC1=O 30063 [0,1,0,1,0,0|1,0,0]=3 161 B7R1.4 CN1CCSC1=S 28101 [0,1,0,1,0,0|0,2,0]=4 162 B7R1.4 NC1CONC1=O 05653 [0,1,0,1,0,0|1,0,0]=3 163 B7R1.4 N[C@@H]1CONC1=O 00618 [0,1,0,1,0,0|1,0,0]=3 164 B7R1.4 N[C@@H]1CONC1=O 02886 [0,1,0,1,0,0|1,0,0]=3 165 B7R1.4 N[C@H]1CONC1=O 06284 [0,1,0,1,0,0|1,0,0]=3 166 B7R1.6 CCOC1CNC1 20129 [0,1,0,1,0,0|1,0,1]=4 167 B7R1.7 ClCCOC1CC1 19529 [0,1,0,1,0,0|1,0,1]=4 168 B7R1.14 O=S1(=O)CCCO1 22005 [0,1,0,1,0,0|1,0,0]=3 169 B7R1.14 O=S1(=O)OCCO1 08037 [0,1,0,1,0,0|2,0,0]=4 170 B7R1.18 NC(=O)C1CCN1 19289 [0,1,0,1,0,0|2,0,0]=4 171 B7R1.18 O=C(O)C1CCN1 17777 [0,1,0,1,0,0|2,0,0]=4 172 B7R1.18 O=C(O)C1CNC1 07009 [0,1,0,1,0,0|2,0,0]=4 173 B7R1.18 O=C(O)C1COC1 31471 [0,1,0,1,0,0|2,0,0]=4 174 B7R1.18 O=C(O)[C@@H]1CCN1 04462 [0,1,0,1,0,0|2,0,0]=4 175 B7R1.20 O=C(O)CC1CC1 17070 [0,1,0,1,0,0|1,0,0]=3