0 B9R0.47 CCCCCC(C)C(=O)O 002772 [0,0,0,0,0,0|0,0,0]=0 1 B9R0.47 NCCCC[C@H](N)C(=O)O 044909 [0,0,0,0,0,0|2,0,0]=2 2 B9R0.47 NCCCC[C@H](N)C(=O)O M03093 [0,0,0,0,0,0|2,0,0]=2 3 B8R0.6 C=CC(O)CCCCC 162500 [1,0,0,0,0,0|2,0,0]=3 4 B8R0.6 OCCCCC(O)CO 099054 [1,0,0,0,0,0|2,0,1]=4 5 B8R0.7 C#CCCCCC(=O)O 208727 [1,0,0,0,0,0|0,0,2]=3 6 B8R0.7 C=CCCCCC(=O)O 200743 [1,0,0,0,0,0|0,0,2]=3 7 B8R0.7 CC(=O)OCCCCBr 002417 [1,0,0,0,0,0|3,0,0]=4 8 B8R0.7 CCCCCCB(O)O 466928 [1,0,0,0,0,0|1,0,1]=3 9 B8R0.7 CCCCCCC(=O)Cl 102978 [1,0,0,0,0,0|1,0,0]=2 10 B8R0.7 CCCCCCC(=O)O 066627 [1,0,0,0,0,0|0,0,0]=1 11 B8R0.7 CCCCCCC(C)=O 242815 [1,0,0,0,0,0|1,0,0]=2 12 B8R0.7 CCCCCCC(C)N 242674 [1,0,0,0,0,0|2,0,1]=4 13 B8R0.7 CCCCCCN(C)C 046920 [1,0,0,0,0,0|3,0,0]=4 14 B8R0.7 CCCCCOC(=O)Cl 544334 [1,0,0,0,0,0|2,0,0]=3 15 B8R0.7 CCCCSCC(=O)O 351418 [1,0,0,0,0,0|1,0,0]=2 16 B8R0.7 CCCC\C=C\C(C)=O 104079 [1,0,0,0,0,0|1,0,2]=4 17 B8R0.7 COCCOCC(=O)O 329057 [1,0,0,0,0,0|2,0,0]=3 18 B8R0.7 COCCSCC(=O)O 351521 [1,0,0,0,0,0|2,0,0]=3 19 B8R0.7 NC(=O)CCCCCBr 002966 [1,0,0,0,0,0|2,0,0]=3 20 B8R0.7 NCCCCCC(=O)O 103200 [1,0,0,0,0,0|1,0,0]=2 21 B8R0.7 O=C(Cl)CCCCCBr 003076 [1,0,0,0,0,0|2,0,0]=3 22 B8R0.7 O=C(O)CCCCCBr 002967 [1,0,0,0,0,0|1,0,0]=2 23 B8R0.8 CCCCC(Br)C(=O)O 004238 [1,0,0,0,0,0|1,0,0]=2 24 B8R0.8 CCCCC(C)C(=O)O 038355 [1,0,0,0,0,0|0,0,0]=1 25 B8R0.8 CCCCC(N)C(=O)O 045400 [1,0,0,0,0,0|1,0,0]=2 26 B8R0.8 CCCCC(O)C(=O)O 013596 [1,0,0,0,0,0|1,0,0]=2 27 B8R0.8 CCCC[C@@H](N)C(=O)O 236958 [1,0,0,0,0,0|1,0,0]=2 28 B8R0.8 CCCC[C@H](N)C(=O)O M03242 [1,0,0,0,0,0|1,0,0]=2 29 B8R0.8 CSCCC(N)C(=O)O 209039 [1,0,0,0,0,0|2,0,0]=3 30 B8R0.8 CSCC[C@H](N)C(=O)O M02939 [1,0,0,0,0,0|2,0,0]=3 31 B8R0.8 CSCC[C@H](N)C(=O)O M02945 [1,0,0,0,0,0|2,0,0]=3 32 B8R0.8 NCCCC(N)C(=O)O 364183 [1,0,0,0,0,0|2,0,0]=3 33 B10R0.75 CCCCCCC(N)C(=O)O 223120 [0,1,0,0,0,0|1,0,0]=2 34 B10R0.82 COC(=O)CC[C@H](N)C(=O)O M02973 [0,1,0,0,0,0|2,0,1]=4 35 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O 048076 [0,1,0,0,0,0|2,0,1]=4 36 B10R1.23 N[C@@H](C(=O)O)C1CCCC1 217145 [0,0,0,1,0,0|1,0,0]=2 37 B10R1.23 N[C@H](C(=O)O)C1CCCC1 036380 [0,0,0,1,0,0|1,0,0]=2 38 B10R1.113 CC(=O)N1CCCC(C)C1 180132 [0,0,0,1,0,0|2,0,0]=3 39 B10R1.113 CC1CCCC(C(=O)O)N1 391500 [0,0,0,1,0,0|1,0,0]=2 40 B10R1.113 CN1CCCC(C(=O)O)C1 009810 [0,0,0,1,0,0|1,0,0]=2 41 B10R1.113 NC1CCCC(C(=O)O)C1 103600 [0,0,0,1,0,0|1,0,0]=2 42 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 233814 [0,0,0,1,0,0|1,0,0]=2 43 B10R1.113 O=C1CCC[C@H](C(=O)O)N1 040124 [0,0,0,1,0,0|2,0,1]=4 44 B10R1.348 CC(=O)N1CCCNCC1 219284 [0,0,0,1,0,0|3,0,0]=4 45 B10R1.348 O=C(O)C1CCCCCC1 066487 [0,0,0,1,0,0|0,0,0]=1 46 B10R1.363 CC1(C(=O)O)CCCCC1 066484 [0,0,0,1,0,0|0,0,0]=1 47 B10R1.363 NC1(C(=O)O)CCCCC1 208919 [0,0,0,1,0,0|1,0,0]=2 48 B10R1.363 NC1(C(=O)O)CCOCC1 328909 [0,0,0,1,0,0|2,0,0]=3 49 B10R1.363 O=C(O)C1(Br)CCCCC1 075499 [0,0,0,1,0,0|1,0,0]=2 50 B7R0.1 C#CCCCCCC 162800 [2,0,0,0,0,0|1,0,1]=4 51 B7R0.1 C=CCCCCCBr 043892 [2,0,0,0,0,0|2,0,0]=4 52 B7R0.1 C=CCCCCCC 200048 [2,0,0,0,0,0|1,0,0]=3 53 B7R0.1 C=CCCCCCI 103485 [2,0,0,0,0,0|2,0,0]=4 54 B7R0.1 C=CCCCCNC 036092 [2,0,0,0,0,0|2,0,0]=4 55 B7R0.1 CCCCCCC#N 001020 [2,0,0,0,0,0|1,0,1]=4 56 B7R0.1 CCCCCCC=O 520883 [2,0,0,0,0,0|0,0,0]=2 57 B7R0.1 CCCCCCCBr BR1073 [2,0,0,0,0,0|1,0,1]=4 58 B7R0.1 CCCCCCCC 162200 [2,0,0,0,0,0|1,0,1]=4 59 B7R0.1 CCCCCCCCl 106679 [2,0,0,0,0,0|1,0,1]=4 60 B7R0.1 CCCCCCCF 003481 [2,0,0,0,0,0|1,0,1]=4 61 B7R0.1 CCCCCCCI 243077 [2,0,0,0,0,0|1,0,1]=4 62 B7R0.1 CCCCCCCN 099080 [2,0,0,0,0,0|1,0,1]=4 63 B7R0.1 CCCCCCCO 101569 [2,0,0,0,0,0|0,0,1]=3 64 B7R0.1 CCCCCCNC 402340 [2,0,0,0,0,0|2,0,0]=4 65 B7R0.1 CCCCNCCO 115900 [2,0,0,0,0,0|1,0,1]=4 66 B7R0.1 CCCCOCCO 349293 [2,0,0,0,0,0|1,0,1]=4 67 B7R0.1 CCCC\C=C\C=O 240980 [2,0,0,0,0,0|0,0,2]=4 68 B7R0.1 NCCCCCCO 208673 [2,0,0,0,0,0|1,0,1]=4 69 B7R0.1 OCCCCCCCl 001744 [2,0,0,0,0,0|1,0,1]=4 70 B7R0.1 OCCCCCCO 242635 [2,0,0,0,0,0|1,0,1]=4 71 B7R0.3 CCCC\C(C)=N\O 104327 [2,0,0,0,0,0|1,0,1]=4 72 B7R0.4 C#CCCCC(=O)O 145705 [2,0,0,0,0,0|0,0,2]=4 73 B7R0.4 C=CCCCC(=O)O 200742 [2,0,0,0,0,0|0,0,2]=4 74 B7R0.4 CC(=O)CCCCCl 240931 [2,0,0,0,0,0|1,0,1]=4 75 B7R0.4 CCCC#CC(=O)O 145700 [2,0,0,0,0,0|0,0,2]=4 76 B7R0.4 CCCCCB(O)O 208660 [2,0,0,0,0,0|1,0,1]=4 77 B7R0.4 CCCCCC(=O)Cl 099325 [2,0,0,0,0,0|1,0,0]=3 78 B7R0.4 CCCCCC(=O)O 066626 [2,0,0,0,0,0|0,0,0]=2 79 B7R0.4 CCCCCC(C)=O 104307 [2,0,0,0,0,0|0,0,1]=3 80 B7R0.4 CCCCCC(C)O 235688 [2,0,0,0,0,0|0,0,0]=2 81 B7R0.4 CCCCC[N+](=O)[O-] 106183 [2,0,0,0,0,0|1,0,1]=4 82 B7R0.4 CCCCNC(C)=O 103568 [2,0,0,0,0,0|1,0,1]=4 83 B7R0.4 CCCCOC(C)=O 098991 [2,0,0,0,0,0|1,0,1]=4 84 B7R0.4 CCCCOC(C)=O 102158 [2,0,0,0,0,0|1,0,1]=4 85 B7R0.4 CCCSCC(=O)O 311047 [2,0,0,0,0,0|1,0,0]=3 86 B7R0.4 CCC\C=C\C(=O)O 002797 [2,0,0,0,0,0|0,0,2]=4 87 B7R0.4 NCCCCC(=O)O 226047 [2,0,0,0,0,0|1,0,0]=3 88 B7R0.4 NCCOCC(=O)O 046334 [2,0,0,0,0,0|2,0,0]=4 89 B7R0.4 O=C(Cl)CCCCBr 018324 [2,0,0,0,0,0|2,0,0]=4 90 B7R0.4 O=C(Cl)CCCCCl 013899 [2,0,0,0,0,0|2,0,0]=4 91 B7R0.4 O=C(O)CCCCBr 075266 [2,0,0,0,0,0|1,0,0]=3 92 B7R0.5 C=CCC(C)C(=O)O 239804 [2,0,0,0,0,0|0,0,2]=4 93 B7R0.5 CCCC(Br)C(=O)O 114500 [2,0,0,0,0,0|1,0,0]=3 94 B7R0.5 CCCC(C)C(=O)Cl 014675 [2,0,0,0,0,0|1,0,0]=3 95 B7R0.5 CCCC(C)C(=O)O 239960 [2,0,0,0,0,0|0,0,0]=2 96 B7R0.5 CCCC(C)C(N)=O 103248 [2,0,0,0,0,0|1,0,0]=3 97 B7R0.5 CCCC(N)C(=O)O 044733 [2,0,0,0,0,0|1,0,0]=3 98 B7R0.5 CCC[C@@H](N)C(=O)O 044736 [2,0,0,0,0,0|1,0,0]=3 99 B7R0.5 CCC[C@H](N)C(=O)O 036432 [2,0,0,0,0,0|1,0,0]=3 100 B7R0.5 CC\C=C(/C)C(=O)O 002778 [2,0,0,0,0,0|0,0,2]=4 101 B7R0.5 CC\C=C(/C)C(=O)O 102663 [2,0,0,0,0,0|0,0,2]=4 102 B7R0.5 COC[C@@H](N)C(=O)O 079034 [2,0,0,0,0,0|2,0,0]=4 103 B7R0.5 COC[C@H](N)C(=O)O 093724 [2,0,0,0,0,0|2,0,0]=4 104 B7R0.5 CSC[C@H](N)C(=O)O 045340 [2,0,0,0,0,0|2,0,0]=4 105 B7R0.5 NCC[C@H](N)C(=O)O 493318 [2,0,0,0,0,0|2,0,0]=4 106 B7R0.5 NCC[C@H](O)C(=O)O 011347 [2,0,0,0,0,0|2,0,0]=4 107 B7R0.5 N[C@@H](CCO)C(=O)O 040037 [2,0,0,0,0,0|2,0,0]=4 108 B9R0.1 CC(C)=CCCC(C)C=O 431186 [1,1,0,0,0,0|0,0,2]=4 109 B9R0.5 CCCCCC(C)N=C=S 008976 [1,1,0,0,0,0|0,1,1]=4 110 B9R0.46 CCCCCCC(O)CO 339957 [1,1,0,0,0,0|1,0,1]=4 111 B9R0.2 CC(=O)OCCCCCBr 464202 [1,1,0,0,0,0|2,0,0]=4 112 B9R0.2 CCCCCCCC(=O)Cl 099180 [1,1,0,0,0,0|1,0,0]=3 113 B9R0.2 CCCCCCCC(=O)O 094565 [1,1,0,0,0,0|0,0,0]=2 114 B9R0.2 CCCCCCCC(C)=O 349299 [1,1,0,0,0,0|1,0,0]=3 115 B9R0.2 CCCCCCCC(C)O 321952 [1,1,0,0,0,0|1,0,1]=4 116 B9R0.2 CCCCCCOC(C)=O 102343 [1,1,0,0,0,0|1,0,0]=3 117 B9R0.2 NCCCCCCC(=O)O 078953 [1,1,0,0,0,0|0,0,0]=2 118 B9R0.2 O=C(O)CCCCCCBr 236587 [1,1,0,0,0,0|0,0,0]=2 119 B9R0.4 CCCCC(=O)CC(C)=O 103427 [1,1,0,0,0,0|1,0,1]=4 120 B9R0.38 CCCCCCS(=O)(=O)Cl 021391 [1,1,0,0,0,0|1,0,1]=4 121 B9R0.38 CCCCCCS(=O)(=O)[O-] 009636 [1,1,0,0,0,0|1,0,1]=4 122 B9R0.55 CC(=O)NCCCC(=O)O 066622 [1,1,0,0,0,0|1,0,1]=4 123 B9R0.55 O=C(O)CCCCC(=O)O 005062 [1,1,0,0,0,0|1,0,1]=4 124 B9R0.7 CS(=O)CCC(N)C(=O)O 003117 [1,1,0,0,0,0|2,0,0]=4 125 B9R0.13 CCCCC(CC)C(=O)Cl 099037 [1,1,0,0,0,0|1,0,0]=3 126 B9R0.13 CCCCC(CC)C(=O)O 358263 [1,1,0,0,0,0|0,0,0]=2 127 B9R0.13 CCCCC(CC)C(=O)[O-] 098870 [1,1,0,0,0,0|0,0,1]=3 128 B9R0.13 CCCCC(CC)C(=O)[O-] 099580 [1,1,0,0,0,0|0,0,1]=3 129 B9R0.13 CCCCC(CC)C(=O)[O-] 106096 [1,1,0,0,0,0|0,0,1]=3 130 B9R0.51 CCCCC(F)(F)C(=O)O 035964 [1,1,0,0,0,0|1,0,0]=3 131 B11R0.141 CCNC(=O)CC[C@H](N)C(=O)O 172300 [0,2,0,0,0,0|1,0,1]=4 132 B11R0.155 CCCCCC(Br)C(=O)OCC 433362 [0,2,0,0,0,0|1,0,0]=3 133 B11R0.318 NC(CCCC(F)(F)F)C(=O)O 001560 [0,2,0,0,0,0|2,0,0]=4 134 B9R1.2 CN1CCCC(CO)C1 077301 [1,0,0,1,0,0|1,0,1]=4 135 B9R1.3 CC1CCCC(C)C1=O 493733 [1,0,0,1,0,0|0,0,0]=2 136 B9R1.3 CN1CCCN(C)C1=O 038213 [1,0,0,1,0,0|2,0,0]=4 137 B9R1.3 CN1CCCN(C)C1=O 101866 [1,0,0,1,0,0|2,0,0]=4 138 B9R1.5 NC1CCCCNC1=O 011374 [1,0,0,1,0,0|2,0,0]=4 139 B9R1.5 N[C@@H]1CCCCNC1=O 034333 [1,0,0,1,0,0|2,0,0]=4 140 B9R1.5 N[C@H]1CCCCNC1=O 011373 [1,0,0,1,0,0|2,0,0]=4 141 B9R1.89 O=CN1CCCNCC1 307336 [1,0,0,1,0,0|2,0,0]=4 142 B9R1.6 CC(=O)C1CCCCC1 045203 [1,0,0,1,0,0|1,0,0]=3 143 B9R1.6 CC(=O)N1CCCCC1 032562 [1,0,0,1,0,0|2,0,0]=4 144 B9R1.6 CC(O)C1CCCCC1 239558 [1,0,0,1,0,0|1,0,1]=4 145 B9R1.6 NC(=O)C1CCCCC1 094742 [1,0,0,1,0,0|1,0,0]=3 146 B9R1.6 NC(=O)C1CCCCN1 044306 [1,0,0,1,0,0|2,0,0]=4 147 B9R1.6 NC(=O)C1CCNCC1 037366 [1,0,0,1,0,0|2,0,0]=4 148 B9R1.6 NC(=O)C1CCOCC1 068765 [1,0,0,1,0,0|2,0,0]=4 149 B9R1.6 NC(=O)[C@H]1CCCNC1 075482 [1,0,0,1,0,0|2,0,0]=4 150 B9R1.6 O=C(Cl)C1CCCCC1 099402 [1,0,0,1,0,0|1,0,0]=3 151 B9R1.6 O=C(O)C1CC=CCC1 011329 [1,0,0,1,0,0|0,0,2]=4 152 B9R1.6 O=C(O)C1CCCCC1 079483 [1,0,0,1,0,0|0,0,0]=2 153 B9R1.6 O=C(O)C1CCCCN1 024932 [1,0,0,1,0,0|1,0,0]=3 154 B9R1.6 O=C(O)C1CCCCN1 321687 [1,0,0,1,0,0|1,0,0]=3 155 B9R1.6 O=C(O)C1CCCNC1 013177 [1,0,0,1,0,0|1,0,0]=3 156 B9R1.6 O=C(O)C1CCCOC1 091939 [1,0,0,1,0,0|1,0,0]=3 157 B9R1.6 O=C(O)C1CCNCC1 009837 [1,0,0,1,0,0|1,0,0]=3 158 B9R1.6 O=C(O)C1CCOCC1 043853 [1,0,0,1,0,0|1,0,0]=3 159 B9R1.6 O=C(O)C1CNCCN1 019229 [1,0,0,1,0,0|2,0,0]=4 160 B9R1.6 O=C(O)C1CSCCN1 066389 [1,0,0,1,0,0|2,0,0]=4 161 B9R1.6 O=C(O)[C@@H]1CCCCN1 040065 [1,0,0,1,0,0|1,0,0]=3 162 B9R1.6 O=C(O)[C@@H]1CCCNC1 034461 [1,0,0,1,0,0|1,0,0]=3 163 B9R1.6 O=C(O)[C@@H]1CNCCN1 077806 [1,0,0,1,0,0|2,0,0]=4 164 B9R1.6 O=C(O)[C@@H]1CNCCN1 093780 [1,0,0,1,0,0|2,0,0]=4 165 B9R1.6 O=C(O)[C@H]1CCCCN1 034512 [1,0,0,1,0,0|1,0,0]=3 166 B9R1.6 OB(O)C1CCCCC1 011024 [1,0,0,1,0,0|1,0,1]=4 167 B9R1.13 CC(=O)NC1CCCC1 103697 [1,0,0,1,0,0|2,0,0]=4 168 B9R1.13 O=C(O)CC1CCCC1 236727 [1,0,0,1,0,0|0,0,0]=2 169 B9R1.13 O=C(O)C[C@@H]1CCNC1 301008 [1,0,0,1,0,0|1,0,0]=3 170 B9R1.41 NC(=O)[C@@H]1CCC[C@@H]1O 104527 [1,0,0,1,0,0|2,0,0]=4 171 B9R1.85 O=C(O)CSCC1CC1 311042 [1,0,0,1,0,0|1,0,0]=3 172 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 M03214 [1,0,0,1,0,0|2,0,0]=4 173 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 040068 [1,0,0,1,0,0|2,0,0]=4 174 B9R1.35 O=C1CCC(C(=O)O)C1 022952 [1,0,0,1,0,0|1,0,1]=4 175 B9R1.163 NC1(C(=O)O)CCCC1 044737 [1,0,0,1,0,0|1,0,0]=3 176 B9R1.163 O=C(O)C1(O)CCCC1 025042 [1,0,0,1,0,0|1,0,0]=3 177 B11R1.27 CCCCCC1CCC(=O)O1 517774 [0,0,0,1,0,1|1,0,0]=3 178 B11R1.35 N[C@@H](CC1CCCC1)C(=O)O 049404 [0,1,0,1,0,0|1,0,0]=3 179 B11R1.36 CC(C(=O)O)C1CCCCC1 312611 [0,1,0,1,0,0|0,0,0]=2 180 B11R1.36 N[C@@H](C(=O)O)C1CCCCC1 040199 [0,1,0,1,0,0|1,0,0]=3 181 B11R1.36 N[C@@H](C(=O)O)C1CCOCC1 040211 [0,1,0,1,0,0|1,0,0]=3 182 B11R1.36 N[C@H](C(=O)O)C1CCCCC1 034414 [0,1,0,1,0,0|1,0,0]=3 183 B11R1.36 O=C(O)C(=O)N1CCCCC1 027669 [0,1,0,1,0,0|1,0,1]=4 184 B11R1.36 O=C(O)[C@@H](O)C1CCCCC1 103298 [0,1,0,1,0,0|1,0,0]=3 185 B11R1.36 O=C(O)[C@H](O)C1CCCCC1 446194 [0,1,0,1,0,0|1,0,0]=3 186 B11R1.266 COC1CCCC(C(=O)O)C1 329524 [0,1,0,1,0,0|0,0,0]=2 187 B11R1.3 CC[C@H]1CC[C@H](C(=O)O)CC1 228745 [0,1,0,1,0,0|0,0,0]=2 188 B11R1.3 COC1CCC(C(=O)O)CC1 066505 [0,1,0,1,0,0|1,0,0]=3 189 B11R1.3 NC[C@H]1CC[C@H](C(=O)O)CC1 044905 [0,1,0,1,0,0|1,0,0]=3 190 B11R1.3 O=C(O)C1CCC(CO)CC1 233773 [0,1,0,1,0,0|1,0,0]=3 191 B11R1.180 CCCCCC1CCCC1=O 239571 [0,1,0,1,0,0|1,0,0]=3 192 B11R1.180 CCCCCC1CCCC1O 104687 [0,1,0,1,0,0|1,0,1]=4 193 B11R1.878 COC(=O)C1(Br)CCCCC1 240427 [0,1,0,1,0,0|1,0,0]=3 194 B11R1.175 O=C(O)C1CCC(C(=O)O)C1 092832 [0,1,0,1,0,0|1,0,1]=4 195 B11R0.46 CCCCCC(O)CCC(N)=O 104651 [0,0,0,0,0,2|2,0,0]=4