0 B8R0.8 C=C(C)C(=O)OCCCl 104860 [0,0,0,0,0,0|4,0,0]=4 1 B8R0.8 C=C(C)C(=O)OCCN 013402 [0,0,0,0,0,0|3,0,0]=3 2 B8R0.8 C=C(C)C(=O)OCCO 358471 [0,0,0,0,0,0|4,0,0]=4 3 B8R0.8 CCCCC(Br)C(=O)O 004238 [0,0,0,0,0,0|2,0,1]=3 4 B8R0.8 CCCCC(C)C(=O)O 038355 [0,0,0,0,0,0|2,0,1]=3 5 B8R0.8 CCCCC(N)C(=O)O 045400 [0,0,0,0,0,0|2,0,1]=3 6 B8R0.8 CCCCC(O)C(=O)O 013596 [0,0,0,0,0,0|1,0,2]=3 7 B8R0.8 CCCC[C@@H](N)C(=O)O 236958 [0,0,0,0,0,0|2,0,1]=3 8 B8R0.8 CCCC[C@H](N)C(=O)O M03242 [0,0,0,0,0,0|2,0,1]=3 9 B8R0.8 CN(C)C(=O)CCCN 360246 [0,0,0,0,0,0|3,0,0]=3 10 B8R0.8 CSCCC(N)C(=O)O 209039 [0,0,0,0,0,0|3,0,1]=4 11 B8R0.8 CSCC[C@H](N)C(=O)O M02939 [0,0,0,0,0,0|3,0,1]=4 12 B8R0.8 CSCC[C@H](N)C(=O)O M02945 [0,0,0,0,0,0|3,0,1]=4 13 B8R0.8 NCCCC(N)C(=O)O 364183 [0,0,0,0,0,0|1,0,1]=2 14 B7R0.3 C=CC(=O)NCCN 362041 [1,0,0,0,0,0|2,0,0]=3 15 B7R0.3 CCCCC(=O)OC 103432 [1,0,0,0,0,0|3,0,0]=4 16 B7R0.3 CCCC\C(C)=N\O 104327 [1,0,0,0,0,0|3,0,0]=4 17 B7R0.3 COC(=O)CCCBr 214657 [1,0,0,0,0,0|3,0,0]=4 18 B7R0.3 COC(=O)CCCCl 386752 [1,0,0,0,0,0|3,0,0]=4 19 B7R0.3 COC(=O)CCCI 336691 [1,0,0,0,0,0|3,0,0]=4 20 B7R0.3 COC(=O)CCCN 009954 [1,0,0,0,0,0|2,0,0]=3 21 B7R0.3 NNC(=O)CCCO 368041 [1,0,0,0,0,0|3,0,0]=4 22 B7R0.4 C#CCCCC(=O)O 145705 [1,0,0,0,0,0|1,0,2]=4 23 B7R0.4 C=CCCCC(=O)O 200742 [1,0,0,0,0,0|1,0,2]=4 24 B7R0.4 CC(=O)CCCCCl 240931 [1,0,0,0,0,0|2,0,1]=4 25 B7R0.4 CCCC#CC(=O)O 145700 [1,0,0,0,0,0|1,0,2]=4 26 B7R0.4 CCCCCC(=O)Cl 099325 [1,0,0,0,0,0|2,0,1]=4 27 B7R0.4 CCCCCC(=O)O 066626 [1,0,0,0,0,0|1,0,1]=3 28 B7R0.4 CCCCCC(C)=O 104307 [1,0,0,0,0,0|2,0,1]=4 29 B7R0.4 CCCCNC(C)=O 103568 [1,0,0,0,0,0|3,0,0]=4 30 B7R0.4 CCCCOC(C)=O 098991 [1,0,0,0,0,0|3,0,0]=4 31 B7R0.4 CCCCOC(C)=O 102158 [1,0,0,0,0,0|3,0,0]=4 32 B7R0.4 CCCSCC(=O)O 311047 [1,0,0,0,0,0|2,0,1]=4 33 B7R0.4 CCC\C=C\C(=O)O 002797 [1,0,0,0,0,0|1,0,1]=3 34 B7R0.4 NCCCCC(=O)O 226047 [1,0,0,0,0,0|0,0,1]=2 35 B7R0.4 NCCOCC(=O)O 046334 [1,0,0,0,0,0|1,0,1]=3 36 B7R0.4 O=C(Cl)CCCCBr 018324 [1,0,0,0,0,0|2,0,1]=4 37 B7R0.4 O=C(Cl)CCCCCl 013899 [1,0,0,0,0,0|2,0,1]=4 38 B7R0.4 O=C(O)CCCCBr 075266 [1,0,0,0,0,0|1,0,1]=3 39 B7R0.5 C=C(C)C(=O)OCC 098938 [1,0,0,0,0,0|3,0,0]=4 40 B7R0.5 CCCC(=O)C(C)=O 099591 [1,0,0,0,0,0|1,0,0]=2 41 B7R0.5 CCCC(Br)C(=O)O 114500 [1,0,0,0,0,0|1,0,1]=3 42 B7R0.5 CCCC(C)C(=O)Cl 014675 [1,0,0,0,0,0|2,0,1]=4 43 B7R0.5 CCCC(C)C(=O)O 239960 [1,0,0,0,0,0|1,0,1]=3 44 B7R0.5 CCCC(C)C(N)=O 103248 [1,0,0,0,0,0|2,0,1]=4 45 B7R0.5 CCCC(N)C(=O)O 044733 [1,0,0,0,0,0|1,0,1]=3 46 B7R0.5 CCC[C@@H](N)C(=O)O 044736 [1,0,0,0,0,0|1,0,1]=3 47 B7R0.5 CCC[C@H](N)C(=O)O 036432 [1,0,0,0,0,0|1,0,1]=3 48 B7R0.5 CCOC(=O)C(=O)Cl 024489 [1,0,0,0,0,0|2,0,0]=3 49 B7R0.5 CCOC(=O)C(C)=O 033125 [1,0,0,0,0,0|2,0,0]=3 50 B7R0.5 CCOC(=O)C(N)=O 221464 [1,0,0,0,0,0|2,0,0]=3 51 B7R0.5 CCOC(=O)C(N)=S 078641 [1,0,0,0,0,0|2,1,0]=4 52 B7R0.5 CCOC(=O)[C@H](C)O 095008 [1,0,0,0,0,0|2,0,1]=4 53 B7R0.5 CC\C=C(/C)C(=O)O 002778 [1,0,0,0,0,0|1,0,1]=3 54 B7R0.5 CC\C=C(/C)C(=O)O 102663 [1,0,0,0,0,0|1,0,1]=3 55 B7R0.5 COC[C@@H](N)C(=O)O 079034 [1,0,0,0,0,0|2,0,1]=4 56 B7R0.5 COC[C@H](N)C(=O)O 093724 [1,0,0,0,0,0|2,0,1]=4 57 B7R0.5 CSC[C@H](N)C(=O)O 045340 [1,0,0,0,0,0|2,0,1]=4 58 B7R0.5 NCC[C@H](N)C(=O)O 493318 [1,0,0,0,0,0|1,0,1]=3 59 B7R0.5 NCC[C@H](O)C(=O)O 011347 [1,0,0,0,0,0|0,0,2]=3 60 B7R0.5 N[C@@H](CCO)C(=O)O 040037 [1,0,0,0,0,0|2,0,1]=4 61 B9R0.7 NC(=O)CCC(N)C(=O)O 093746 [0,1,0,0,0,0|1,0,2]=4 62 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O M02933 [0,1,0,0,0,0|1,0,2]=4 63 B9R0.7 NC(=O)CC[C@H](N)C(=O)O M02960 [0,1,0,0,0,0|1,0,2]=4 64 B9R0.7 O=C(O)CCC(=O)C(=O)O 069250 [0,1,0,0,0,0|1,0,1]=3 65 B9R0.8 CCCCC(Br)C(=O)OC BR1274 [0,1,0,0,0,0|2,0,1]=4 66 B9R0.8 CCCCC(N)C(=O)OC 226410 [0,1,0,0,0,0|2,0,1]=4 67 B9R0.13 CCCCC(CC)C(=O)O 358263 [0,1,0,0,0,0|2,0,1]=4 68 B9R0.47 C=C(C)C(=O)NCCCN 078217 [0,1,0,0,0,0|2,0,0]=3 69 B9R0.47 C=C(C)C(=O)OCCCC 106345 [0,1,0,0,0,0|3,0,0]=4 70 B9R0.47 CCCCCC(C)C(=O)O 002772 [0,1,0,0,0,0|2,0,1]=4 71 B9R0.47 NCCCC[C@H](N)C(=O)O 044909 [0,1,0,0,0,0|1,0,1]=3 72 B9R0.47 NCCCC[C@H](N)C(=O)O M03093 [0,1,0,0,0,0|1,0,1]=3 73 B9R0.51 CCCCC(F)(F)C(=O)O 035964 [0,1,0,0,0,0|2,0,1]=4 74 B9R1.6 NC(=O)[C@H]1CCCNC1 075482 [0,0,0,1,0,0|2,0,1]=4 75 B9R1.6 O=C(O)C1=CCNCC1 041827 [0,0,0,1,0,0|3,0,0]=4 76 B9R1.6 O=C(O)C1CCCCC1 079483 [0,0,0,1,0,0|2,0,1]=4 77 B9R1.6 O=C(O)C1CCCCN1 024932 [0,0,0,1,0,0|2,0,1]=4 78 B9R1.6 O=C(O)C1CCCCN1 321687 [0,0,0,1,0,0|2,0,1]=4 79 B9R1.6 O=C(O)C1CCCNC1 013177 [0,0,0,1,0,0|1,0,1]=3 80 B9R1.6 O=C(O)C1CCCOC1 091939 [0,0,0,1,0,0|2,0,1]=4 81 B9R1.6 O=C(O)C1CNCCN1 019229 [0,0,0,1,0,0|2,0,1]=4 82 B9R1.6 O=C(O)[C@@H]1CCCCN1 040065 [0,0,0,1,0,0|2,0,1]=4 83 B9R1.6 O=C(O)[C@@H]1CCCNC1 034461 [0,0,0,1,0,0|1,0,1]=3 84 B9R1.6 O=C(O)[C@@H]1CNCCN1 077806 [0,0,0,1,0,0|2,0,1]=4 85 B9R1.6 O=C(O)[C@@H]1CNCCN1 093780 [0,0,0,1,0,0|2,0,1]=4 86 B9R1.6 O=C(O)[C@H]1CCCCN1 034512 [0,0,0,1,0,0|2,0,1]=4 87 B9R1.163 NC1(C(=O)O)CCCC1 044737 [0,0,0,1,0,0|2,0,1]=4 88 B9R1.163 O=C(O)C1(O)CCCC1 025042 [0,0,0,1,0,0|1,0,2]=4 89 B9R0.4 CCCCC(=O)CC(C)=O 103427 [0,0,0,0,0,1|2,0,0]=3 90 B6R0.1 C=CC(=O)OCC 094594 [2,0,0,0,0,0|2,0,0]=4 91 B6R0.1 CCCC(=O)NN 018345 [2,0,0,0,0,0|2,0,0]=4 92 B6R0.1 CCCC(=O)OC 358407 [2,0,0,0,0,0|2,0,0]=4 93 B6R0.1 CCCC(C)C=O 520881 [2,0,0,0,0,0|1,0,1]=4 94 B6R0.1 CCOC(=O)C=O 079534 [2,0,0,0,0,0|1,0,0]=3 95 B6R0.1 CCOC(=O)CO 227697 [2,0,0,0,0,0|1,0,1]=4 96 B6R0.1 CC\C=C(/C)C=O 103302 [2,0,0,0,0,0|1,0,1]=4 97 B6R0.1 COC(=O)CCN 032703 [2,0,0,0,0,0|2,0,0]=4 98 B6R0.4 C#CCCC(=O)O 164204 [2,0,0,0,0,0|1,0,1]=4 99 B6R0.4 C(CC)=CC(=O)O 001396 [2,0,0,0,0,0|0,0,1]=3 100 B6R0.4 C=CCCC(=O)O 002777 [2,0,0,0,0,0|1,0,1]=4 101 B6R0.4 CC(=O)CCCCl 326218 [2,0,0,0,0,0|1,0,1]=4 102 B6R0.4 CC(=O)CCCO 093373 [2,0,0,0,0,0|1,0,1]=4 103 B6R0.4 CC(=O)NCCN 226270 [2,0,0,0,0,0|1,0,1]=4 104 B6R0.4 CCC#CC(=O)O 164200 [2,0,0,0,0,0|0,0,2]=4 105 B6R0.4 CCCCC(=O)Cl 099590 [2,0,0,0,0,0|1,0,1]=4 106 B6R0.4 CCCCC(=O)O 066625 [2,0,0,0,0,0|0,0,1]=3 107 B6R0.4 CCCCC(C)=O 098350 [2,0,0,0,0,0|1,0,1]=4 108 B6R0.4 CCCCC(N)=O 176500 [2,0,0,0,0,0|1,0,1]=4 109 B6R0.4 CCCNC(C)=O 099232 [2,0,0,0,0,0|2,0,0]=4 110 B6R0.4 CCCOC(C)=O 104128 [2,0,0,0,0,0|2,0,0]=4 111 B6R0.4 CCOCC(=O)O 461062 [2,0,0,0,0,0|1,0,1]=4 112 B6R0.4 CCSCC(=O)O 001760 [2,0,0,0,0,0|1,0,1]=4 113 B6R0.4 COCCC(=O)O 091199 [2,0,0,0,0,0|1,0,1]=4 114 B6R0.4 CSCCC(=O)O 013666 [2,0,0,0,0,0|1,0,1]=4 115 B6R0.4 NCCCC(=O)O 005047 [2,0,0,0,0,0|0,0,0]=2 116 B6R0.4 NCCNC(N)=O 033079 [2,0,0,0,0,0|2,0,0]=4 117 B6R0.4 O=C(Cl)CCCBr 001349 [2,0,0,0,0,0|2,0,0]=4 118 B6R0.4 O=C(Cl)CCCCl 099540 [2,0,0,0,0,0|2,0,0]=4 119 B6R0.4 O=C(O)CCCBr 043390 [2,0,0,0,0,0|1,0,0]=3 120 B6R0.4 O=CCCC(=O)O 103323 [2,0,0,0,0,0|1,0,1]=4 121 B6R0.6 CCCCCC=O 094968 [2,0,0,0,0,0|1,0,1]=4 122 B6R0.6 CCCCNC=O 103559 [2,0,0,0,0,0|2,0,0]=4 123 B6R0.6 CCC\C=C\C=O 098868 [2,0,0,0,0,0|1,0,1]=4 124 B6R0.6 C\C=C\CCCO 433438 [2,0,0,0,0,0|2,0,0]=4 125 B6R0.6 NCCCCCO 463575 [2,0,0,0,0,0|0,0,2]=4 126 B6R0.6 O=CCCCCCl 238851 [2,0,0,0,0,0|1,0,1]=4 127 B6R0.3 CC(CN)C(=O)O 226386 [2,0,0,0,0,0|1,0,1]=4 128 B6R0.3 CCC(=O)C(C)=O 464570 [2,0,0,0,0,0|1,0,0]=3 129 B6R0.3 CCC(Br)C(=O)O 242857 [2,0,0,0,0,0|1,0,1]=4 130 B6R0.3 CCC(C)C(=O)O 155900 [2,0,0,0,0,0|1,0,1]=4 131 B6R0.3 CCC(N)C(=O)O M01290 [2,0,0,0,0,0|1,0,1]=4 132 B6R0.3 CC[C@@H](N)C(=O)O 044880 [2,0,0,0,0,0|1,0,1]=4 133 B6R0.3 CC[C@H](N)C(=O)O 024718 [2,0,0,0,0,0|1,0,1]=4 134 B6R0.3 CNC(=O)C(=O)O 023479 [2,0,0,0,0,0|1,0,0]=3 135 B6R0.3 COC(=O)C(=O)Cl 386747 [2,0,0,0,0,0|2,0,0]=4 136 B6R0.3 COC(=O)C(C)=O 094169 [2,0,0,0,0,0|2,0,0]=4 137 B6R0.3 C[C@@H](CN)C(=O)O 215235 [2,0,0,0,0,0|1,0,1]=4 138 B6R0.3 C\C=C(/C)C(=O)O 099810 [2,0,0,0,0,0|1,0,1]=4 139 B6R0.3 NC[C@H](O)C(=O)O 222535 [2,0,0,0,0,0|0,0,2]=4 140 B8R0.1 CCOC(=O)CCCN 033082 [1,1,0,0,0,0|1,0,1]=4 141 B8R0.6 C=CC(=O)OCCCC 099438 [1,1,0,0,0,0|2,0,0]=4 142 B8R0.7 C#CCCCCC(=O)O 208727 [1,1,0,0,0,0|1,0,1]=4 143 B8R0.7 C=CCCCCC(=O)O 200743 [1,1,0,0,0,0|1,0,1]=4 144 B8R0.7 CCCCCCC(=O)O 066627 [1,1,0,0,0,0|1,0,1]=4 145 B8R0.7 CCCCSCC(=O)O 351418 [1,1,0,0,0,0|1,0,1]=4 146 B8R0.7 CCCC\C=C\C(C)=O 104079 [1,1,0,0,0,0|2,0,0]=4 147 B8R0.7 NCCCCCC(=O)O 103200 [1,1,0,0,0,0|0,0,1]=3 148 B8R0.7 O=C(O)CCCCCBr 002967 [1,1,0,0,0,0|1,0,1]=4 149 B8R0.28 CC(C)CCCC(=O)O 002773 [1,1,0,0,0,0|1,0,1]=4 150 B8R0.2 CCC(C)C(N)C(=O)O 390253 [1,1,0,0,0,0|1,0,1]=4 151 B8R0.2 CC[C@H](C)[C@H](N)C(=O)O M03002 [1,1,0,0,0,0|1,0,1]=4 152 B8R0.23 CC(C)CC(N)C(=O)O 080309 [1,1,0,0,0,0|1,0,1]=4 153 B8R0.23 CC(C)CC(N)C(=O)O 235900 [1,1,0,0,0,0|1,0,1]=4 154 B8R0.23 CC(C)CC(O)C(=O)O 320241 [1,1,0,0,0,0|0,0,2]=4 155 B8R0.23 CC(C)C[C@@H](N)C(=O)O 043443 [1,1,0,0,0,0|1,0,1]=4 156 B8R0.23 CC(C)C[C@H](N)C(=O)O 102086 [1,1,0,0,0,0|1,0,1]=4 157 B8R0.23 CC(C)C[C@H](N)C(=O)O M03060 [1,1,0,0,0,0|1,0,1]=4 158 B8R0.23 CC(C)C[C@H](O)C(=O)O 233788 [1,1,0,0,0,0|0,0,2]=4 159 B8R0.23 CC(C)NC(=O)C(=O)O 031905 [1,1,0,0,0,0|1,0,0]=3 160 B10R0.18 CCCCC(=O)CC(=O)OC 046871 [0,1,0,0,0,1|1,0,0]=3 161 B10R0.19 CCCCC(=O)C(=O)OCC 075970 [0,2,0,0,0,0|1,0,0]=3 162 B8R1.2 O=CC1=CCCCC1 235736 [1,0,0,1,0,0|2,0,0]=4 163 B8R1.5 NC1CCCNC1=O 075567 [1,0,0,1,0,0|1,0,1]=4 164 B8R1.5 O=C1CCCCC1=O 123100 [1,0,0,1,0,0|1,0,0]=3 165 B8R1.22 O=C1C=CCCCC1 208633 [1,0,0,1,0,0|2,0,0]=4 166 B8R1.50 CC1CCC(=O)C1=O 319433 [1,0,0,1,0,0|1,0,0]=3 167 B8R1.50 CN1CCC(N)C1=O 048205 [1,0,0,1,0,0|2,0,0]=4 168 B8R1.7 NC(=O)[C@@H]1CCCN1 011847 [1,0,0,1,0,0|1,0,1]=4 169 B8R1.7 NC(=O)[C@@H]1CCCN1 240702 [1,0,0,1,0,0|1,0,1]=4 170 B8R1.7 NC(=O)[C@H]1CCCN1 011848 [1,0,0,1,0,0|1,0,1]=4 171 B8R1.7 NC(=O)[C@H]1CCCN1 M02958 [1,0,0,1,0,0|1,0,1]=4 172 B8R1.7 O=C(O)C1=COCC1 040021 [1,0,0,1,0,0|2,0,0]=4 173 B8R1.7 O=C(O)C1CCCC1 094575 [1,0,0,1,0,0|1,0,1]=4 174 B8R1.7 O=C(O)C1CCCN1 M02942 [1,0,0,1,0,0|0,0,1]=3 175 B8R1.7 O=C(O)C1CCCO1 225736 [1,0,0,1,0,0|1,0,1]=4 176 B8R1.7 O=C(O)C1NCCS1 005324 [1,0,0,1,0,0|1,0,1]=4 177 B8R1.7 O=C(O)[C@@H]1CCCN1 M02947 [1,0,0,1,0,0|0,0,1]=3 178 B8R1.7 O=C(O)[C@@H]1CCCO1 093764 [1,0,0,1,0,0|1,0,1]=4 179 B8R1.7 O=C(O)[C@@H]1CSCN1 036413 [1,0,0,1,0,0|1,0,1]=4 180 B8R1.7 O=C(O)[C@H]1CCCN1 011849 [1,0,0,1,0,0|0,0,1]=3 181 B8R1.7 O=C(O)[C@H]1CSCN1 226021 [1,0,0,1,0,0|1,0,1]=4 182 B8R1.35 O=C(O)CCC1CC1 011665 [1,0,0,1,0,0|1,0,1]=4 183 B8R1.54 N[C@@H](C(=O)O)C1CC1 332550 [1,0,0,1,0,0|1,0,1]=4 184 B8R1.54 N[C@H](C(=O)O)C1CC1 040025 [1,0,0,1,0,0|1,0,1]=4 185 B8R1.78 NC1(C(=O)O)CCC1 066472 [1,0,0,1,0,0|1,0,1]=4 186 B8R1.78 O=C(O)C1(O)CCC1 066501 [1,0,0,1,0,0|0,0,2]=4 187 B10R1.18 O=C(O)CC1CCCNC1 078407 [0,0,0,1,0,1|1,0,1]=4 188 B10R1.61 CC(=O)C1CCCCC1=O 068997 [0,0,0,1,0,1|2,0,0]=4 189 B10R1.13 NC1CCC(C(=O)O)CC1 013927 [0,1,0,1,0,0|1,0,1]=4 190 B10R1.13 N[C@H]1CC[C@@H](C(=O)O)CC1 047831 [0,1,0,1,0,0|1,0,1]=4 191 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 036671 [0,1,0,1,0,0|1,0,1]=4 192 B10R1.15 COC(=O)C1CCCNC1 046386 [0,1,0,1,0,0|1,0,1]=4 193 B10R1.113 CN1CCCC(C(=O)O)C1 009810 [0,1,0,1,0,0|1,0,1]=4 194 B10R1.113 NC1CCCC(C(=O)O)C1 103600 [0,1,0,1,0,0|1,0,1]=4 195 B10R1.113 N[C@H]1CCC[C@@H](C(=O)O)C1 233814 [0,1,0,1,0,0|1,0,1]=4