0 B6R0.4 CC(C)NCCCl AK110294 [0,0,0,0,0,0|3,0,1]=4 1 B6R0.4 CC(C)OCCBr AK110255 [0,0,0,0,0,0|2,1,1]=4 2 B6R0.4 CC(CCCCl)=O AK-48368 [0,0,0,0,0,0|2,0,0]=2 3 B6R0.4 CC(OCCBr)=O AK165045 [0,0,0,0,0,0|1,1,0]=2 4 B6R0.4 CCCCB(O)O AK-44016 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.4 CCCCC([O-])=O AK163205 [0,0,0,0,0,0|2,0,0]=2 6 B6R0.4 CN(C)CCCBr AK-35747 [0,0,0,0,0,0|4,0,0]=4 7 B6R0.4 CN(C)CCCCl AK-25287 [0,0,0,0,0,0|4,0,0]=4 8 B6R0.4 CN(C)CCCCl AK113440 [0,0,0,0,0,0|4,0,0]=4 9 B6R0.4 CN(CCNC)C AK-64867 [0,0,0,0,0,0|4,0,0]=4 10 B6R0.4 NC(OCCC)=O AK116320 [0,0,0,0,0,0|1,1,0]=2 11 B6R0.4 O=C(N)NCCO AK121931 [0,0,0,0,0,0|3,0,0]=3 12 B6R0.4 O=C(O)CCC#N AK-47909 [0,0,0,0,0,0|3,0,1]=4 13 B6R0.4 O=C(O)CCCCl AK113749 [0,0,0,0,0,0|3,0,0]=3 14 B6R0.4 O=C(O)CCCN AK-43987 [0,0,0,0,0,0|3,0,0]=3 15 B6R0.4 O=C(O)CCNC AK155866 [0,0,0,0,0,0|3,0,0]=3 16 B6R0.4 O=C(O)CCOC AK-88477 [0,0,0,0,0,0|3,0,0]=3 17 B6R0.4 OC(=O)CCC#C AK-32594 [0,0,0,0,0,0|2,0,2]=4 18 B6R0.4 OCNCC(=O)[O-] AK-79027 [0,0,0,0,0,0|4,0,0]=4 19 B5R0.1 C#CCC(O)=O AK106962 [1,0,0,0,0,0|1,0,2]=4 20 B5R0.1 C(C#N)C(N)=O AK-73131 [1,0,0,0,0,0|2,0,1]=4 21 B5R0.1 C(C(=O)O)NC AK-47434 [1,0,0,0,0,0|2,0,0]=3 22 B5R0.1 CC#CC(O)=O AK-49957 [1,0,0,0,0,0|1,0,2]=4 23 B5R0.1 CC(N)CCO AK-81869 [1,0,0,0,0,0|2,0,1]=4 24 B5R0.1 CCCB(O)O AK-47948 [1,0,0,0,0,0|2,0,1]=4 25 B5R0.1 CN(CCBr)C AK-35597 [1,0,0,0,0,0|3,0,0]=4 26 B5R0.1 CNCC(N)=O AK-90265 [1,0,0,0,0,0|2,0,0]=3 27 B5R0.1 C[C@@H](N)CCC AK608015 [1,0,0,0,0,0|1,0,1]=3 28 B5R0.1 C[C@@H](N)CCO AK-41725 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.1 C[C@@H](N)COC AK-72611 [1,0,0,0,0,0|2,0,1]=4 30 B5R0.1 C[C@@H](O)CCO AK-86774 [1,0,0,0,0,0|1,0,2]=4 31 B5R0.1 C[C@H](N)CCC AK171191 [1,0,0,0,0,0|1,0,1]=3 32 B5R0.1 C[C@H](N)CCO AK-41726 [1,0,0,0,0,0|2,0,1]=4 33 B5R0.1 N=C(N)COC AK-86295 [1,0,0,0,0,0|3,0,0]=4 34 B5R0.1 NCCC(N)=O AK-26218 [1,0,0,0,0,0|2,0,0]=3 35 B5R0.1 NCCC(O)=O AK-41261 [1,0,0,0,0,0|2,0,0]=3 36 B5R0.1 NOCC(C)=C AK550273 [1,0,0,0,0,0|3,0,0]=4 37 B5R0.1 O=C(N)CSC AK-34209 [1,0,0,0,0,0|2,0,0]=3 38 B5R0.1 O=P(CCN)O AK477259 [1,0,0,0,0,0|3,0,0]=4 39 B5R0.1 [O+](=C(N)N)CC AK-50388 [1,0,0,0,0,0|2,1,0]=4 40 B5R0.2 C=CCCCO AK325629 [1,0,0,0,0,0|2,0,1]=4 41 B5R0.2 CNOCCN AK155896 [1,0,0,0,0,0|2,1,0]=4 42 B5R0.2 NOCCCC AK-85835 [1,0,0,0,0,0|3,0,0]=4 43 B5R0.2 OCCCNC AK112615 [1,0,0,0,0,0|3,0,0]=4 44 B7R0.2 CCC(N)CC(O)=O AK-45971 [0,1,0,0,0,0|2,0,0]=3 45 B7R0.2 CC[C@@H](N)CC(O)=O AK131267 [0,1,0,0,0,0|2,0,0]=3 46 B7R0.2 CC[C@H](N)CC(O)=O AK548217 [0,1,0,0,0,0|2,0,0]=3 47 B7R0.2 N[C@@H](CO)CC(O)=O AK-23884 [0,1,0,0,0,0|3,0,0]=4 48 B7R0.2 O=C(O)C[C@H](N)CO AK-72526 [0,1,0,0,0,0|3,0,0]=4 49 B7R0.3 C=CC(NCCN)=O AK142923 [0,1,0,0,0,0|2,0,1]=4 50 B7R0.3 CCCCC(NN)=O AK114657 [0,1,0,0,0,0|2,0,0]=3 51 B7R0.3 CCCCC(O)CO AK161793 [0,1,0,0,0,0|1,0,2]=4 52 B7R0.3 O=C(OC)CCCBr AK-94853 [0,1,0,0,0,0|2,0,0]=3 53 B7R0.3 O=C(OC)CCNC AK-85857 [0,1,0,0,0,0|2,0,0]=3 54 B7R0.4 C#CCCCC(O)=O AK112298 [0,1,0,0,0,0|2,0,1]=4 55 B7R0.4 C(CCC#N)C(O)=O AK-40359 [0,1,0,0,0,0|2,0,1]=4 56 B7R0.4 CC(OCCCCl)=O AK167628 [0,1,0,0,0,0|0,1,0]=2 57 B7R0.4 COCCCC(O)=O AK-76729 [0,1,0,0,0,0|2,0,0]=3 58 B7R0.4 NC(OCCCC)=O AK116656 [0,1,0,0,0,0|1,1,0]=3 59 B7R0.4 O=C(N)COCCCl AK113880 [0,1,0,0,0,0|2,1,0]=4 60 B7R0.4 O=C(O)CCCCBr AK113954 [0,1,0,0,0,0|2,0,0]=3 61 B7R0.4 O=C(O)CCCCCl AK139351 [0,1,0,0,0,0|2,0,0]=3 62 B7R0.4 O=C(O)CCCCO AK198817 [0,1,0,0,0,0|2,0,0]=3 63 B7R0.4 O=C(O)\C=C\OCC AK-46090 [0,1,0,0,0,0|2,0,1]=4 64 B7R0.5 CCC[C@H](N)C(O)=O AK-44188 [0,1,0,0,0,0|2,0,0]=3 65 B7R0.5 CCC[C@H](O)C(O)=O AK129361 [0,1,0,0,0,0|2,0,0]=3 66 B7R0.5 CCOC(=O)C(N)=O AK-45440 [0,1,0,0,0,0|3,0,0]=4 67 B7R0.5 COCC(N)C(O)=O AK-87739 [0,1,0,0,0,0|3,0,0]=4 68 B7R0.5 NC(CCO)C(O)=O AK-41514 [0,1,0,0,0,0|3,0,0]=4 69 B7R0.5 N[C@H](C(=O)O)COC AK-51321 [0,1,0,0,0,0|3,0,0]=4 70 B7R0.5 O=C(O)C(N)CCN AK-44002 [0,1,0,0,0,0|3,0,0]=4 71 B7R0.5 O=C(O)C(O)CCN AK-75839 [0,1,0,0,0,0|3,0,0]=4 72 B7R0.5 O=C(O)[C@@H](N)CCN AK-30471 [0,1,0,0,0,0|3,0,0]=4 73 B7R0.5 O=C(O)[C@@H](N)COC AK111305 [0,1,0,0,0,0|3,0,0]=4 74 B7R0.5 O=C(O)[C@@H](O)CCN AK-25383 [0,1,0,0,0,0|3,0,0]=4 75 B7R0.5 O=C(O)[C@H](N)CCO AK-27028 [0,1,0,0,0,0|3,0,0]=4 76 B7R0.5 O=C(O)[C@H](N)COC AK-26369 [0,1,0,0,0,0|3,0,0]=4 77 B7R0.5 O=C(O)[C@H](N)COC AK-77409 [0,1,0,0,0,0|3,0,0]=4 78 B7R0.5 [C@@H](C(=O)O)(CCO)N AK-23908 [0,1,0,0,0,0|3,0,0]=4 79 B7R0.5 [C@H](C(=O)O)(CCC)N AK-41024 [0,1,0,0,0,0|2,0,0]=3 80 B7R0.5 [C@H](N)(CSC)C(O)=O AK-44172 [0,1,0,0,0,0|3,0,0]=4 81 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [0,1,0,0,0,0|2,0,1]=4 82 B7R0.6 CC(=O)NCC(O)=O AK-49883 [0,1,0,0,0,0|2,0,1]=4 83 B7R0.6 CC(NNC(C)C)=O AK118752 [0,1,0,0,0,0|2,0,0]=3 84 B7R0.6 C[S+](CCC(O)=O)C AK114711 [0,1,0,0,0,0|3,0,0]=4 85 B7R0.6 O=C(O)CCN(C)C AK-33348 [0,1,0,0,0,0|3,0,0]=4 86 B7R0.8 CCCCS(=O)([O-])=O AK-86030 [0,1,0,0,0,0|3,0,0]=4 87 B7R0.8 CCCC[N+](C)(C)C AK-59431 [0,1,0,0,0,0|3,0,0]=4 88 B7R0.8 CS(=O)(=O)CCCO AK-69410 [0,1,0,0,0,0|3,0,0]=4 89 B7R0.8 O=S(N)(NCCC)=O AK162356 [0,1,0,0,0,0|3,0,0]=4 90 B7R0.8 [NH-]S(=O)(NCCC)=O AK161020 [0,1,0,0,0,0|3,0,0]=4 91 B7R0.8 [NH-]S(=O)(NCCC)=O AK548801 [0,1,0,0,0,0|3,0,0]=4 92 B7R1.2 C1=C(N=C(C)S1)C AK-35570 [0,0,0,1,0,0|1,0,2]=4 93 B7R1.2 FC1COC(=O)O1 AK111108 [0,0,0,1,0,0|2,1,0]=4 94 B7R1.2 N[C@@H]1COC(C1)=O AK-41710 [0,0,0,1,0,0|1,1,0]=3 95 B7R1.2 N[C@H]1COC(C1)=O AK-43928 [0,0,0,1,0,0|1,1,0]=3 96 B7R1.2 O=C1CC(C)=NN1 AK-28727 [0,0,0,1,0,0|2,0,1]=4 97 B7R1.2 O=C1NCC(O)C1 AK-64271 [0,0,0,1,0,0|2,0,0]=3 98 B7R1.2 O=C1NC[C@@H](N)C1 AK159176 [0,0,0,1,0,0|2,0,0]=3 99 B7R1.2 O=C1NC[C@H](O)C1 AK-34216 [0,0,0,1,0,0|2,0,0]=3 100 B7R1.2 O=C1OC(C)CC1 AK117314 [0,0,0,1,0,0|2,0,0]=3 101 B7R1.2 O=C1OC[C@@H](C)N1 AK115788 [0,0,0,1,0,0|1,1,0]=3 102 B7R1.2 O=C1OC[C@@H](C)O1 AK109386 [0,0,0,1,0,0|1,1,0]=3 103 B7R1.2 O=C1OC[C@H](C)O1 AK109427 [0,0,0,1,0,0|1,1,0]=3 104 B7R1.2 O=C1SCC(N1)=O AK-46286 [0,0,0,1,0,0|2,0,1]=4 105 B7R1.2 O[C@@H]1CNC(=O)C1 AK-36094 [0,0,0,1,0,0|2,0,0]=3 106 B7R1.3 BrC1CCCCC1 AK-77686 [0,0,0,1,0,0|2,0,1]=4 107 B7R1.3 C1C(=O)CCNC1 AK-46400 [0,0,0,1,0,0|2,0,0]=3 108 B7R1.3 NC1=NCCCN1 AK128358 [0,0,0,1,0,0|3,0,0]=4 109 B7R1.3 NN1CCCCC1 AK109255 [0,0,0,1,0,0|3,0,0]=4 110 B7R1.3 O=C1CCCCO1 AK101117 [0,0,0,1,0,0|0,1,0]=2 111 B7R1.3 O=C1CCCOC1 AK-32516 [0,0,0,1,0,0|2,0,0]=3 112 B7R1.3 O=C1CCOCC1 AK-25731 [0,0,0,1,0,0|2,0,0]=3 113 B7R1.3 O=C1CCSCC1 AK-25499 [0,0,0,1,0,0|2,0,0]=3 114 B7R1.3 O=C1CNCCC1 AK-38925 [0,0,0,1,0,0|2,0,0]=3 115 B7R1.3 O=C1CNCCC1 AK-64363 [0,0,0,1,0,0|2,0,0]=3 116 B7R1.3 O=C1COCC=C1 AK120133 [0,0,0,1,0,0|2,0,1]=4 117 B7R1.3 O=C1COCCN1 AK-37649 [0,0,0,1,0,0|2,0,0]=3 118 B7R1.3 O=C1CSCCC1 AK112945 [0,0,0,1,0,0|2,0,0]=3 119 B7R1.3 O=C1NCCC=C1 AK110027 [0,0,0,1,0,0|1,0,2]=4 120 B7R1.3 O=C1NCCCN1 AK-40132 [0,0,0,1,0,0|2,0,0]=3 121 B7R1.3 O=C1NCCNC1 AK-26132 [0,0,0,1,0,0|2,0,0]=3 122 B7R1.3 O=C1NCCSC1 AK-94004 [0,0,0,1,0,0|2,0,0]=3 123 B7R1.3 O=C1OCCOC1 AK117129 [0,0,0,1,0,0|1,1,0]=3 124 B7R1.3 O=S1OCCCO1 AK307879 [0,0,0,1,0,0|2,1,0]=4 125 B7R1.10 N#CC1CC(C1)=O AK-33992 [0,0,0,1,0,0|2,0,1]=4 126 B7R1.10 O=C1CC(CBr)C1 AK135042 [0,0,0,1,0,0|2,0,0]=3 127 B7R1.12 O=C(C1C(F)C1)O AK-73995 [0,0,0,1,0,0|3,0,0]=4 128 B7R1.12 O=C([C@H]1[C@@H](F)C1)O AK161119 [0,0,0,1,0,0|3,0,0]=4 129 B7R1.12 O=C([C@H]1[C@H](F)C1)O AK161248 [0,0,0,1,0,0|3,0,0]=4 130 B7R1.14 CC1(C)NCCC1 AK-76555 [0,0,0,1,0,0|2,0,1]=4 131 B7R1.14 CC1(C)SCCN1 AK-33914 [0,0,0,1,0,0|2,0,1]=4 132 B7R1.14 O=S1(OCCC1)=O AK-54023 [0,0,0,1,0,0|2,1,0]=4 133 B7R1.18 C(=O)(C1OCC1)O AK-38212 [0,0,0,1,0,0|3,0,0]=4 134 B7R1.18 C1(CCC1)C(C)O AK-39885 [0,0,0,1,0,0|1,0,2]=4 135 B7R1.18 N1CC[C@@H]1C(=O)O AK-23961 [0,0,0,1,0,0|3,0,0]=4 136 B7R1.18 O=C(C1CCC1)N AK117552 [0,0,0,1,0,0|2,0,0]=3 137 B7R1.18 O=C(C1CNC1)O AK-21934 [0,0,0,1,0,0|3,0,0]=4 138 B7R1.18 O=C([C@@H]1NCC1)O AK118698 [0,0,0,1,0,0|3,0,0]=4 139 B7R1.18 OC(=O)C1CCN1 AK-27256 [0,0,0,1,0,0|3,0,0]=4 140 B4R0.1 C(N)C(=O)C AK-42698 [2,0,0,0,0,0|1,0,0]=3 141 B4R0.1 CCC(N)=N AK-48186 [2,0,0,0,0,0|2,0,0]=4 142 B4R0.1 N=C(N)SC AK-44125 [2,0,0,0,0,0|2,0,0]=4 143 B4R0.1 NC(=O)CI AK110349 [2,0,0,0,0,0|2,0,0]=4 144 B4R0.1 NCC(N)=O AK-41459 [2,0,0,0,0,0|2,0,0]=4 145 B4R0.1 O=C(N)CBr AK-50036 [2,0,0,0,0,0|2,0,0]=4 146 B4R0.1 O=C(O)CN AK-77854 [2,0,0,0,0,0|2,0,0]=4 147 B4R0.1 O=C([O-])CN AK114167 [2,0,0,0,0,0|2,0,0]=4 148 B4R0.2 BrCCNC AK153488 [2,0,0,0,0,0|2,0,0]=4 149 B4R0.2 C=CCCN AK165308 [2,0,0,0,0,0|1,0,1]=4 150 B4R0.2 ClCCNC AK123132 [2,0,0,0,0,0|2,0,0]=4 151 B4R0.2 NNCCC AK-76893 [2,0,0,0,0,0|2,0,0]=4 152 B6R0.1 C#CCC(OC)=O AK-93397 [1,1,0,0,0,0|0,0,2]=4 153 B6R0.1 C(C(NC)=O)C#N AK-35938 [1,1,0,0,0,0|1,0,1]=4 154 B6R0.1 CCCC(NN)=O AK-95909 [1,1,0,0,0,0|1,0,0]=3 155 B6R0.1 CCC[C@H](N)CO AK-81386 [1,1,0,0,0,0|1,0,1]=4 156 B6R0.1 O=C(NCC)CN AK-65785 [1,1,0,0,0,0|1,0,0]=3 157 B6R0.1 O=C(NN)COC AK110451 [1,1,0,0,0,0|2,0,0]=4 158 B6R0.1 O=C(OC)CCBr AK-91613 [1,1,0,0,0,0|1,0,0]=3 159 B6R0.1 O=C(OC)CCN AK-46776 [1,1,0,0,0,0|1,0,0]=3 160 B6R0.1 O=C(OC)CCO AK-83355 [1,1,0,0,0,0|1,0,0]=3 161 B6R0.1 O=C(OC)CNC AK-58375 [1,1,0,0,0,0|1,0,0]=3 162 B6R0.1 O=C(OC)OCC AK397345 [1,1,0,0,0,0|0,1,0]=3 163 B6R0.1 O=C(OCC)CO AK-98662 [1,1,0,0,0,0|0,1,0]=3 164 B6R0.2 C(C(=O)O)N(C)C AK-41194 [1,1,0,0,0,0|2,0,0]=4 165 B6R0.2 CC(NC(C)C)=O AK-86542 [1,1,0,0,0,0|1,0,0]=3 166 B6R0.2 CC(\C=C(N)\C)=O AK-39642 [1,1,0,0,0,0|0,0,2]=4 167 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [1,1,0,0,0,0|1,0,0]=3 168 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [1,1,0,0,0,0|1,0,0]=3 169 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [1,1,0,0,0,0|1,0,0]=3 170 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [1,1,0,0,0,0|1,0,0]=3 171 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [1,1,0,0,0,0|1,0,0]=3 172 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [1,1,0,0,0,0|1,0,0]=3 173 B6R0.2 NC(C)CC(C)C AK205814 [1,1,0,0,0,0|1,0,1]=4 174 B6R0.2 O=C([O-])C[S+](C)C AK543883 [1,1,0,0,0,0|2,0,0]=4 175 B6R0.3 C(=O)([C@H](N)CS)O AK-51501 [1,1,0,0,0,0|2,0,0]=4 176 B6R0.3 C(C(C(O)=O)N)O AK-46543 [1,1,0,0,0,0|2,0,0]=4 177 B6R0.3 C(C(N)C(O)=O)C AK-46591 [1,1,0,0,0,0|1,0,0]=3 178 B6R0.3 C(S)C(N)C(O)=O AK-73021 [1,1,0,0,0,0|2,0,0]=4 179 B6R0.3 CC(N(CC)C)=O AK149250 [1,1,0,0,0,0|1,0,0]=3 180 B6R0.3 CCC(=O)C(O)=O AK-48379 [1,1,0,0,0,0|1,0,1]=4 181 B6R0.3 CC[C@@H](C)C(O)=O AK-77439 [1,1,0,0,0,0|1,0,0]=3 182 B6R0.3 CC[C@@H](N)C(O)=O AK-41592 [1,1,0,0,0,0|1,0,0]=3 183 B6R0.3 CC[C@H](N)C(N)=O AK-49090 [1,1,0,0,0,0|1,0,0]=3 184 B6R0.3 CC[C@H](N)C(O)=O AK-46752 [1,1,0,0,0,0|1,0,0]=3 185 B6R0.3 CC[C@H](O)C(O)=O AK-34732 [1,1,0,0,0,0|1,0,0]=3 186 B6R0.3 COC(C)C(O)=O AK-49797 [1,1,0,0,0,0|2,0,0]=4 187 B6R0.3 C[C@@H](NC)C(O)=O AK-81255 [1,1,0,0,0,0|2,0,0]=4 188 B6R0.3 C[C@H](NC)C(O)=O AK134597 [1,1,0,0,0,0|2,0,0]=4 189 B6R0.3 C[C@H](OC)C(O)=O AK167072 [1,1,0,0,0,0|2,0,0]=4 190 B6R0.3 NC(CO)C(O)=O AK-41368 [1,1,0,0,0,0|2,0,0]=4 191 B6R0.3 N[C@@H](CO)C(N)=O AK-81285 [1,1,0,0,0,0|2,0,0]=4 192 B6R0.3 N[C@@H](CS)C(O)=O AK-48312 [1,1,0,0,0,0|2,0,0]=4 193 B6R0.3 N[C@@H](CS)C(O)=O AK-49861 [1,1,0,0,0,0|2,0,0]=4 194 B6R0.3 N[C@H](CN)C(O)=O AK-31407 [1,1,0,0,0,0|2,0,0]=4 195 B6R0.3 O=C(O)C(C)CBr AK116257 [1,1,0,0,0,0|2,0,0]=4 196 B6R0.3 O=C(O)C(N)CN AK-44800 [1,1,0,0,0,0|2,0,0]=4 197 B6R0.3 O=C(O)C(O)CO AK114312 [1,1,0,0,0,0|2,0,0]=4 198 B6R0.3 O=C(O)[C@@H](N)CN AK-25439 [1,1,0,0,0,0|2,0,0]=4 199 B6R0.3 O=C(O)[C@@H](N)CO AK-73019 [1,1,0,0,0,0|2,0,0]=4 200 B6R0.3 O=C(O)[C@@H](N)CS AK-61915 [1,1,0,0,0,0|2,0,0]=4 201 B6R0.3 O=C(O)[C@@H](O)CN AK-75855 [1,1,0,0,0,0|2,0,0]=4 202 B6R0.3 O=C(O)[C@H](N)CCl AK-90315 [1,1,0,0,0,0|2,0,0]=4 203 B6R0.3 O=C(O)[C@H](N)CCl AK122809 [1,1,0,0,0,0|2,0,0]=4 204 B6R0.3 O=C(O)[C@H](N)CS AK175126 [1,1,0,0,0,0|2,0,0]=4 205 B6R0.5 CCCS(=O)(N)=O AK113525 [1,1,0,0,0,0|2,0,0]=4 206 B6R0.5 CS(=O)(OCC)=O AK544582 [1,1,0,0,0,0|1,1,0]=4 207 B6R0.5 NCC[S](=O)(=O)C AK-39784 [1,1,0,0,0,0|2,0,0]=4 208 B6R0.6 C=CCCCCBr AK-48086 [1,1,0,0,0,0|1,0,1]=4 209 B6R0.6 CCCNCCO AK-60790 [1,1,0,0,0,0|1,0,1]=4 210 B6R0.6 C\C=C\CCCO AK-46431 [1,1,0,0,0,0|1,0,0]=3 211 B6R0.6 ClCCCCC=O AK110863 [1,1,0,0,0,0|1,0,0]=3 212 B6R0.6 O=CCCCCO AK-40206 [1,1,0,0,0,0|1,0,0]=3 213 B6R0.6 OCCCCNC AK112657 [1,1,0,0,0,0|2,0,0]=4 214 B8R0.2 CC[C@H](C)[C@@H](N)C(O)=O AK-72869 [0,2,0,0,0,0|2,0,0]=4 215 B8R0.2 CC[C@H](C)[C@H](N)C(N)=O AK-41239 [0,2,0,0,0,0|2,0,0]=4 216 B8R0.2 N[C@@H]([C@@H](C)CC)C(O)=O AK-50075 [0,2,0,0,0,0|2,0,0]=4 217 B8R0.5 CCC[C@H](N)CC(O)=O AK131282 [0,2,0,0,0,0|2,0,0]=4 218 B8R0.19 CCC(=O)CC(=O)OC AK-53853 [0,2,0,0,0,0|1,0,1]=4 219 B8R0.19 CCC(CC(CC)=O)=O AK-88511 [0,2,0,0,0,0|1,0,1]=4 220 B8R0.19 CC[C@H](N)CC(OC)=O AK608037 [0,2,0,0,0,0|1,0,0]=3 221 B8R0.23 C(C(C(O)=O)N)C(C)C AK-47516 [0,2,0,0,0,0|2,0,0]=4 222 B8R0.23 CC(C)C(N)CC(O)=O AK124272 [0,2,0,0,0,0|2,0,0]=4 223 B8R0.23 CC(C)C[C@@H](O)C(O)=O AK-90931 [0,2,0,0,0,0|2,0,0]=4 224 B8R0.23 CC(C)C[C@H](Br)C(O)=O AK549141 [0,2,0,0,0,0|2,0,0]=4 225 B8R0.23 CC(C)C[C@H](N)C(O)=O AK-81271 [0,2,0,0,0,0|2,0,0]=4 226 B8R0.23 CC(C)C[C@H](O)C(O)=O AK-58745 [0,2,0,0,0,0|2,0,0]=4 227 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK-86154 [0,2,0,0,0,0|2,0,0]=4 228 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK162605 [0,2,0,0,0,0|2,0,0]=4 229 B8R0.23 CC(C)[C@H](N)CC(O)=O AK-45075 [0,2,0,0,0,0|2,0,0]=4 230 B8R0.23 CC(C)[C@H](N)CC(O)=O AK115403 [0,2,0,0,0,0|2,0,0]=4 231 B8R0.23 C[C@@H](O)[C@H](N)CC(O)=O AK-23909 [0,2,0,0,0,0|2,0,0]=4 232 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK-81270 [0,2,0,0,0,0|2,0,0]=4 233 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK325911 [0,2,0,0,0,0|2,0,0]=4 234 B8R0.23 N[C@H](CC(C)C)C(O)=O AK-49689 [0,2,0,0,0,0|2,0,0]=4 235 B8R0.1 CCOC(=O)CCCI AK102411 [0,2,0,0,0,0|2,0,0]=4 236 B8R0.1 CCOC(=O)CCCN AK-47111 [0,2,0,0,0,0|2,0,0]=4 237 B8R0.1 O=C(OCC)CCCBr AK-41609 [0,2,0,0,0,0|2,0,0]=4 238 B8R0.3 CCC(C(OCC)=O)=O AK-75904 [0,2,0,0,0,0|2,0,0]=4 239 B8R0.3 O=C(OC)[C@H](N)COC AK174036 [0,2,0,0,0,0|2,0,0]=4 240 B8R0.3 O=C(OCC)C(CBr)=O AK-96394 [0,2,0,0,0,0|2,0,0]=4 241 B8R0.6 C(Cl)C(=O)NCCCC AK-59895 [0,2,0,0,0,0|1,0,0]=3 242 B8R0.6 C=CC(CCCCC)=O AK164478 [0,2,0,0,0,0|1,0,1]=4 243 B8R0.6 O=C(OC)CCCCBr AK-88540 [0,2,0,0,0,0|1,0,0]=3 244 B8R0.6 O=C(OC)CCCCN AK112995 [0,2,0,0,0,0|1,0,0]=3 245 B8R0.6 O=C(OC)CCCOC AK151485 [0,2,0,0,0,0|1,0,0]=3 246 B8R0.6 O=C(OC)COCCCl AK-44958 [0,2,0,0,0,0|1,1,0]=4 247 B8R0.8 CCCC[C@@H](N)C(O)=O AK-76426 [0,2,0,0,0,0|2,0,0]=4 248 B8R0.8 CCCC[C@H](N)C(N)=O AK170163 [0,2,0,0,0,0|2,0,0]=4 249 B8R0.8 C[C@H](N)C(CCCC)=O AK-49433 [0,2,0,0,0,0|1,0,0]=3 250 B8R0.8 NC(CCSC)C(O)=O AK-81252 [0,2,0,0,0,0|2,0,0]=4 251 B8R0.8 N[C@@H](CCCC)C(O)=O AK-49687 [0,2,0,0,0,0|2,0,0]=4 252 B8R0.8 N[C@@H](CCCN)C(O)=O AK-46743 [0,2,0,0,0,0|2,0,0]=4 253 B8R0.8 O=C(O)[C@@H](N)CCCN AK-44096 [0,2,0,0,0,0|2,0,0]=4 254 B8R0.8 O=C(O)[C@@H](N)CCSC AK-73057 [0,2,0,0,0,0|2,0,0]=4 255 B8R0.8 O=C(O)[C@@H](N)CC[Se]C AK-81303 [0,2,0,0,0,0|2,0,0]=4 256 B8R0.8 O=C([O-])C(O)CCSC AK109150 [0,2,0,0,0,0|2,0,0]=4 257 B8R0.9 C=CC(OCC(O)C)=O AK110453 [0,2,0,0,0,0|0,1,1]=4 258 B8R0.7 C#CCCCCC(O)=O AK-40047 [0,2,0,0,0,0|2,0,0]=4 259 B8R0.7 O=C(O)CCCCCBr AK-35122 [0,2,0,0,0,0|2,0,0]=4 260 B8R0.7 O=C(O)CCCCCN AK144762 [0,2,0,0,0,0|2,0,0]=4 261 B8R0.7 O=C(O)CCCCCO AK-41893 [0,2,0,0,0,0|2,0,0]=4 262 B8R0.7 O=C(O)COCCOC AK-33517 [0,2,0,0,0,0|1,1,0]=4 263 B8R0.7 O=C([O-])CCCCCO AK142914 [0,2,0,0,0,0|2,0,0]=4 264 B8R0.7 O=C([O-])CCNCCN AK545212 [0,2,0,0,0,0|2,0,0]=4 265 B8R0.7 OC(=O)CCCCCCl AK-48239 [0,2,0,0,0,0|2,0,0]=4 266 B8R0.21 CS(=O)(OCCCC)=O AK114028 [0,2,0,0,0,0|1,1,0]=4 267 B8R0.28 CC(OCOC(C)=O)=O AK112071 [0,2,0,0,0,0|0,1,1]=4 268 B8R0.28 O=C(O)CCCN(C)C AK-50053 [0,2,0,0,0,0|2,0,0]=4 269 B6R1.2 C[C@@H]1CCCN1 AK-28779 [1,0,0,1,0,0|1,0,1]=4 270 B6R1.2 N1[C@@H](C)CCC1 AK-30035 [1,0,0,1,0,0|1,0,1]=4 271 B6R1.2 NC1=NCCC1 AK-81762 [1,0,0,1,0,0|2,0,0]=4 272 B6R1.2 O=C1CCNC1 AK-46584 [1,0,0,1,0,0|1,0,0]=3 273 B6R1.2 O=C1CCOC1 AK-27035 [1,0,0,1,0,0|1,0,0]=3 274 B6R1.2 O=C1CSCC1 AK-40135 [1,0,0,1,0,0|1,0,0]=3 275 B6R1.2 O=C1NNCC1 AK-46169 [1,0,0,1,0,0|2,0,0]=4 276 B6R1.2 O=C1NOCC1 AK122832 [1,0,0,1,0,0|2,0,0]=4 277 B6R1.2 O=C1OCCN1 AK-94050 [1,0,0,1,0,0|1,1,0]=4 278 B6R1.2 O=C1OCCO1 AK101077 [1,0,0,1,0,0|1,1,0]=4 279 B6R1.2 O=C1SCCN1 AK-89361 [1,0,0,1,0,0|1,0,0]=3 280 B6R1.5 NC1CC(=O)C1 AK-41683 [1,0,0,1,0,0|1,0,0]=3 281 B6R1.5 NC1CC(C)C1 AK131965 [1,0,0,1,0,0|1,0,1]=4 282 B6R1.10 NC1(C)CCC1 AK117597 [1,0,0,1,0,0|1,0,1]=4 283 B6R1.11 CC(N)C1CC1 AK-59911 [1,0,0,1,0,0|1,0,1]=4 284 B6R1.11 C[C@H](N)C1CC1 AK166914 [1,0,0,1,0,0|1,0,1]=4 285 B6R1.11 N=C(C1CC1)N AK-61863 [1,0,0,1,0,0|2,0,0]=4 286 B6R1.1 C1CC=CCN1 AK-91689 [1,0,0,1,0,0|2,0,0]=4 287 B6R1.1 C1CCNNC1 AK-81490 [1,0,0,1,0,0|2,0,0]=4 288 B6R1.1 C1CSCCN1 AK110355 [1,0,0,1,0,0|1,0,1]=4 289 B6R1.1 O1NCCCC1 AK156568 [1,0,0,1,0,0|1,1,0]=4 290 B6R1.1 [NH2+]1CCCCC1 AK-41004 [1,0,0,1,0,0|1,0,1]=4 291 B6R1.1 [NH2+]1CCCCC1 AK-97257 [1,0,0,1,0,0|1,0,1]=4 292 B6R1.6 CNC1CCC1 AK157567 [1,0,0,1,0,0|2,0,0]=4 293 B8R1.1 CC1=CSC(CC)=N1 AK114234 [0,1,0,1,0,0|1,0,1]=4 294 B8R1.1 CCC1=CC=C(C)S1 AK103790 [0,1,0,1,0,0|1,0,1]=4 295 B8R1.1 O=C1NC(CO)CC1 AK114000 [0,1,0,1,0,0|2,0,0]=4 296 B8R1.1 O=C1N[C@@H](CBr)CC1 AK-45071 [0,1,0,1,0,0|2,0,0]=4 297 B8R1.1 O=C1N[C@H](CBr)CC1 AK-45147 [0,1,0,1,0,0|2,0,0]=4 298 B8R1.1 O=C1OC[C@H](CI)N1 AK131031 [0,1,0,1,0,0|1,1,0]=4 299 B8R1.1 O=C1O[C@H](CCl)CN1 AK110469 [0,1,0,1,0,0|1,1,0]=4 300 B8R1.1 OC[C@@H]1CCC(=O)N1 AK-25498 [0,1,0,1,0,0|2,0,0]=4 301 B8R1.1 OC[C@H]1CCC(=O)N1 AK-26242 [0,1,0,1,0,0|2,0,0]=4 302 B8R1.4 CN1CCOC(=O)C1 AK-33826 [0,1,0,1,0,0|0,1,0]=3 303 B8R1.4 N1CCC(CC1=O)=O AK-23571 [0,1,0,1,0,0|1,0,1]=4 304 B8R1.4 NC1CCNC(C1)=O AK-26117 [0,1,0,1,0,0|1,0,0]=3 305 B8R1.4 NC=1CCCC(C1)=O AK-49851 [0,1,0,1,0,0|1,0,1]=4 306 B8R1.4 O=C1CC(C)NCC1 AK-45778 [0,1,0,1,0,0|1,0,0]=3 307 B8R1.4 O=C1CC(CCC1)=O AK-44688 [0,1,0,1,0,0|1,0,1]=4 308 B8R1.4 O=C1CSCC(=O)C1 AK-32471 [0,1,0,1,0,0|1,0,1]=4 309 B8R1.4 O=C1NCCC(O)C1 AK-27778 [0,1,0,1,0,0|1,0,0]=3 310 B8R1.4 O=C1NCCN(C)C1 AK-77137 [0,1,0,1,0,0|1,0,0]=3 311 B8R1.4 O=C1NCC[C@H](O)C1 AK-86160 [0,1,0,1,0,0|1,0,0]=3 312 B8R1.4 O=C1N[C@@H](C)COC1 AK-90067 [0,1,0,1,0,0|1,1,0]=4 313 B8R1.4 O=C1N[C@H](C)COC1 AK-90066 [0,1,0,1,0,0|1,1,0]=4 314 B8R1.18 O=C1C(C)CC(O1)=O AK113612 [0,1,0,1,0,0|0,1,1]=4 315 B8R1.34 CC(OC1CNC1)=O AK-71497 [0,1,0,1,0,0|0,1,0]=3 316 B8R1.34 CC(OC1CNC1)=O AK208566 [0,1,0,1,0,0|0,1,0]=3 317 B8R1.34 O=C(O)CC1CCC1 AK-76669 [0,1,0,1,0,0|2,0,0]=4 318 B8R1.40 O=C(NC1CC1)CCl AK115237 [0,1,0,1,0,0|1,0,0]=3 319 B8R1.51 CC1(C)CCC(=O)N1 AK-90081 [0,1,0,1,0,0|2,0,0]=4 320 B8R1.51 O=C1NCC(C)(C)C1 AK118621 [0,1,0,1,0,0|1,0,0]=3 321 B8R1.51 O=C1OC(C)(C)CC1 AK-44637 [0,1,0,1,0,0|2,0,0]=4 322 B8R1.3 CN1CCC(=O)CC1 AK-39177 [0,1,0,1,0,0|2,0,0]=4 323 B8R1.3 O=C1CCC(=O)CC1 AK-47423 [0,1,0,1,0,0|1,0,1]=4 324 B8R1.3 O=C1CCC(N)CC1 AK-46313 [0,1,0,1,0,0|1,0,0]=3 325 B8R1.3 O=C1NCC(N)CC1 AK132996 [0,1,0,1,0,0|1,0,0]=3 326 B8R1.3 O=C1NCC(O)CC1 AK-54796 [0,1,0,1,0,0|1,0,0]=3 327 B8R1.3 O=C1NC[C@@H](N)CC1 AK121888 [0,1,0,1,0,0|1,0,0]=3 328 B8R1.3 O=C1NC[C@@H](O)CC1 AK-76841 [0,1,0,1,0,0|1,0,0]=3 329 B8R1.3 OC1CCC(=O)CC1 AK-46440 [0,1,0,1,0,0|1,0,0]=3 330 B8R1.5 CC1=NCCCN1C AK-78909 [0,1,0,1,0,0|2,0,0]=4 331 B8R1.5 FC1CCCCC1=O AK-79364 [0,1,0,1,0,0|1,0,0]=3 332 B8R1.5 NC1CCCCC1=O AK110393 [0,1,0,1,0,0|1,0,0]=3 333 B8R1.5 NC1CCCNC1=O AK-32522 [0,1,0,1,0,0|1,0,0]=3 334 B8R1.5 O=C1C(C)CNCC1 AK-35717 [0,1,0,1,0,0|2,0,0]=4 335 B8R1.5 O=C1C(C)CNCC1 AK-44679 [0,1,0,1,0,0|2,0,0]=4 336 B8R1.5 O=C1C(CCCC1)=O AK-46655 [0,1,0,1,0,0|1,0,0]=3 337 B8R1.5 O=C1N(C)CCNC1 AK-38983 [0,1,0,1,0,0|2,0,0]=4 338 B8R1.5 O=C1N(N)CCCC1 AK132922 [0,1,0,1,0,0|1,0,0]=3 339 B8R1.5 O=C1NCCCC1N AK-58866 [0,1,0,1,0,0|1,0,0]=3 340 B8R1.5 O=C1NCCCC1O AK-25552 [0,1,0,1,0,0|1,0,0]=3 341 B8R1.5 O=C1NCCC[C@@H]1N AK-34760 [0,1,0,1,0,0|1,0,0]=3 342 B8R1.5 O=C1NCCN[C@@H]1C AK102951 [0,1,0,1,0,0|2,0,0]=4 343 B8R1.22 C=C1OCCCCO1 AK154780 [0,1,0,1,0,0|1,1,0]=4 344 B8R1.22 N1CCCC(CC1)=O AK-26041 [0,1,0,1,0,0|1,0,0]=3 345 B8R1.22 O=C1C=CCCCC1 AK-88461 [0,1,0,1,0,0|1,0,0]=3 346 B8R1.22 O=C1CNCCCN1 AK-94980 [0,1,0,1,0,0|1,0,0]=3 347 B8R1.22 O=C1NCCNCC1 AK-25582 [0,1,0,1,0,0|1,0,0]=3 348 B8R1.22 O=C1NCCOCC1 AK158455 [0,1,0,1,0,0|1,0,0]=3 349 B8R1.22 O=C1OCCCCC1 AK164169 [0,1,0,1,0,0|0,1,0]=3 350 B8R1.38 N1CC(C1)C(=O)OC AK-38972 [0,1,0,1,0,0|2,0,0]=4 351 B8R1.38 O=C(C1NCC1)OC AK-83806 [0,1,0,1,0,0|2,0,0]=4 352 B8R1.50 CN1C(=O)CSC1=O AK-63992 [0,1,0,1,0,0|1,0,1]=4 353 B8R1.50 O=C1OC[C@@H](O)[C@H]1O AK158528 [0,1,0,1,0,0|1,1,0]=4 354 B8R1.7 CC(C1SCCN1)=O AK163728 [0,1,0,1,0,0|1,0,0]=3 355 B8R1.7 O1CCC[C@@H]1C(=O)O AK-50525 [0,1,0,1,0,0|1,1,0]=4 356 B8R1.7 O1CCC[C@H]1C(=O)O AK-36642 [0,1,0,1,0,0|1,1,0]=4 357 B8R1.7 O=C(C1=CCCC1)O AK-33463 [0,1,0,1,0,0|2,0,0]=4 358 B8R1.7 O=C(C1CCCC1)O AK-39169 [0,1,0,1,0,0|2,0,0]=4 359 B8R1.7 O=C(C1COCC1)O AK-44786 [0,1,0,1,0,0|2,0,0]=4 360 B8R1.7 O=C(C1NCCC1)N AK-65799 [0,1,0,1,0,0|2,0,0]=4 361 B8R1.7 O=C(C1SCCN1)O AK-50392 [0,1,0,1,0,0|2,0,0]=4 362 B8R1.7 O=C(N)[C@H]1NCCC1 AK-46342 [0,1,0,1,0,0|2,0,0]=4 363 B8R1.7 O=C(O)[C@@H]1NCCC1 AK-46775 [0,1,0,1,0,0|2,0,0]=4 364 B8R1.7 O=C(O)[C@H]1NCCC1 AK-44539 [0,1,0,1,0,0|2,0,0]=4 365 B8R1.7 O=C([C@H]1COCC1)O AK-30108 [0,1,0,1,0,0|2,0,0]=4 366 B8R1.7 O=[C@@]([C@@H]1CNCC1)O AK-74153 [0,1,0,1,0,0|2,0,0]=4 367 B8R1.7 OC(=O)C1CCCN1 AK-54077 [0,1,0,1,0,0|2,0,0]=4 368 B8R1.7 OC(=O)C1CCCO1 AK-60899 [0,1,0,1,0,0|1,1,0]=4 369 B8R1.7 OC(=O)[C@@H]1CCNC1 AK-29667 [0,1,0,1,0,0|2,0,0]=4 370 B8R1.7 OC(=O)[C@H]1CCNC1 AK-73148 [0,1,0,1,0,0|2,0,0]=4 371 B8R1.72 O=S1(CCCCO1)=O AK-49451 [0,1,0,1,0,0|1,1,0]=4 372 B8R1.23 CC(N1CC(O)C1)=O AK-40495 [0,1,0,1,0,0|1,0,0]=3 373 B8R1.23 O=C(C1CC(O)C1)O AK-51692 [0,1,0,1,0,0|2,0,0]=4 374 B8R1.23 O=C([C@H]1C[C@@H](N)C1)O AK-29496 [0,1,0,1,0,0|2,0,0]=4 375 B8R1.23 O=C([C@H]1C[C@@H](O)C1)O AK-67699 [0,1,0,1,0,0|2,0,0]=4 376 B8R1.23 O=C([C@H]1C[C@H](O)C1)O AK129703 [0,1,0,1,0,0|2,0,0]=4 377 B8R1.54 O=C(O)[C@@H](N)C1CC1 AK-44348 [0,1,0,1,0,0|2,0,0]=4 378 B8R1.54 OC(=O)C(=O)C1CC1 AK110685 [0,1,0,1,0,0|2,0,0]=4 379 B8R1.78 CC(C1(C)COC1)=O AK136600 [0,1,0,1,0,0|2,0,0]=4 380 B8R1.78 NC1(CCC1)C(=O)O AK-40099 [0,1,0,1,0,0|2,0,0]=4 381 B8R1.78 O=C(C1(C)CCC1)O AK-78655 [0,1,0,1,0,0|2,0,0]=4 382 B8R1.77 CC1(C)CC1C(O)=O AK-36306 [0,1,0,1,0,0|2,0,0]=4 383 B8R1.77 O=C([C@@H]1C(C)(C)C1)O AK-87982 [0,1,0,1,0,0|2,0,0]=4