0 B5R0.1 C#CCC(O)=O AK106962 [0,0,0,0,0,0|0,0,3]=3 1 B5R0.1 C(C#N)C(N)=O AK-73131 [0,0,0,0,0,0|2,0,2]=4 2 B5R0.1 C(C(=O)O)NC AK-47434 [0,0,0,0,0,0|1,0,1]=2 3 B5R0.1 CC#CC(O)=O AK-49957 [0,0,0,0,0,0|0,0,2]=2 4 B5R0.1 CCCB(O)O AK-47948 [0,0,0,0,0,0|1,0,3]=4 5 B5R0.1 CNCC(N)=O AK-90265 [0,0,0,0,0,0|2,0,1]=3 6 B5R0.1 N=C(N)COC AK-86295 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.1 NCCC(N)=O AK-26218 [0,0,0,0,0,0|2,0,2]=4 8 B5R0.1 NCCC(O)=O AK-41261 [0,0,0,0,0,0|1,0,2]=3 9 B5R0.1 O=C(N)CSC AK-34209 [0,0,0,0,0,0|2,0,1]=3 10 B5R0.1 O=P(CCN)O AK477259 [0,0,0,0,0,0|2,0,2]=4 11 B5R0.1 [O+](=C(N)N)CC AK-50388 [0,0,0,0,0,0|3,0,1]=4 12 B4R0.1 C(N)C(=O)C AK-42698 [1,0,0,0,0,0|2,0,1]=4 13 B4R0.1 C=CC([O-])=O AK160082 [1,0,0,0,0,0|0,0,1]=2 14 B4R0.1 CCB(O)O AK-25979 [1,0,0,0,0,0|1,0,2]=4 15 B4R0.1 CCC(N)=N AK-48186 [1,0,0,0,0,0|2,0,1]=4 16 B4R0.1 N=C(N)OC AK-48234 [1,0,0,0,0,0|3,0,0]=4 17 B4R0.1 N=C(N)SC AK-44125 [1,0,0,0,0,0|3,0,0]=4 18 B4R0.1 NC(=O)CI AK110349 [1,0,0,0,0,0|2,0,1]=4 19 B4R0.1 NC(NC)=N AK-73103 [1,0,0,0,0,0|3,0,0]=4 20 B4R0.1 NC(OC)=N AK116935 [1,0,0,0,0,0|3,0,0]=4 21 B4R0.1 NCC(N)=O AK-41459 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 O=C(N)CBr AK-50036 [1,0,0,0,0,0|2,0,1]=4 23 B4R0.1 O=C(N)NO AK128930 [1,0,0,0,0,0|3,0,0]=4 24 B4R0.1 O=C(O)CN AK-77854 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.1 O=C([O-])CN AK114167 [1,0,0,0,0,0|1,0,2]=4 26 B6R0.1 C#CCC(OC)=O AK-93397 [0,1,0,0,0,0|0,0,3]=4 27 B6R0.1 CCCC(NN)=O AK-95909 [0,1,0,0,0,0|1,0,2]=4 28 B6R0.1 O=C(NCC)CN AK-65785 [0,1,0,0,0,0|2,0,1]=4 29 B6R0.1 O=C(NN)COC AK110451 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.1 O=C(OC)C#CBr AK122774 [0,1,0,0,0,0|1,0,2]=4 31 B6R0.1 O=C(OC)CCBr AK-91613 [0,1,0,0,0,0|1,0,2]=4 32 B6R0.1 O=C(OC)CCN AK-46776 [0,1,0,0,0,0|1,0,2]=4 33 B6R0.1 O=C(OC)CCO AK-83355 [0,1,0,0,0,0|1,0,2]=4 34 B6R0.1 O=C(OC)CNC AK-58375 [0,1,0,0,0,0|1,0,1]=3 35 B6R0.1 O=C(OC)OCC AK397345 [0,1,0,0,0,0|1,0,1]=3 36 B6R0.1 O=C(OC)\C=C\I AK-49986 [0,1,0,0,0,0|1,0,0]=2 37 B6R0.1 O=C(OCC)CO AK-98662 [0,1,0,0,0,0|1,0,1]=3 38 B6R0.2 C(C(=O)O)N(C)C AK-41194 [0,1,0,0,0,0|1,0,1]=3 39 B6R0.2 CC(=O)NC(N)=N AK-47569 [0,1,0,0,0,0|3,0,0]=4 40 B6R0.2 CC(NC(C)C)=O AK-86542 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.2 CC(\C=C(N)\C)=O AK-39642 [0,1,0,0,0,0|1,0,0]=2 42 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [0,1,0,0,0,0|0,0,2]=3 43 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [0,1,0,0,0,0|0,0,2]=3 44 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [0,1,0,0,0,0|0,0,2]=3 45 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [0,1,0,0,0,0|0,0,3]=4 46 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [0,1,0,0,0,0|0,0,2]=3 47 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [0,1,0,0,0,0|0,0,2]=3 48 B6R0.2 C\C(C)=C\C(O)=O AK-65194 [0,1,0,0,0,0|0,0,0]=1 49 B6R0.2 O=C([O-])C[S+](C)C AK543883 [0,1,0,0,0,0|1,0,2]=4 50 B6R0.2 OC(=O)CC(O)=O AK-98172 [0,1,0,0,0,0|1,0,1]=3 51 B6R0.3 C(=O)([C@H](N)CS)O AK-51501 [0,1,0,0,0,0|1,0,2]=4 52 B6R0.3 C(C(C(O)=O)N)O AK-46543 [0,1,0,0,0,0|1,0,2]=4 53 B6R0.3 C(C(N)C(O)=O)C AK-46591 [0,1,0,0,0,0|0,0,2]=3 54 B6R0.3 C(S)C(N)C(O)=O AK-73021 [0,1,0,0,0,0|1,0,2]=4 55 B6R0.3 CC(C#N)C(O)=O AK544214 [0,1,0,0,0,0|1,0,2]=4 56 B6R0.3 CC(N(CC)C)=O AK149250 [0,1,0,0,0,0|2,0,1]=4 57 B6R0.3 CCC(=O)C(O)=O AK-48379 [0,1,0,0,0,0|0,0,1]=2 58 B6R0.3 CC[C@@H](C)C(O)=O AK-77439 [0,1,0,0,0,0|0,0,2]=3 59 B6R0.3 CC[C@@H](N)C(O)=O AK-41592 [0,1,0,0,0,0|0,0,2]=3 60 B6R0.3 CC[C@H](N)C(N)=O AK-49090 [0,1,0,0,0,0|1,0,2]=4 61 B6R0.3 CC[C@H](N)C(O)=O AK-46752 [0,1,0,0,0,0|0,0,2]=3 62 B6R0.3 CC[C@H](O)C(O)=O AK-34732 [0,1,0,0,0,0|0,0,2]=3 63 B6R0.3 COC(C)C(O)=O AK-49797 [0,1,0,0,0,0|1,0,1]=3 64 B6R0.3 C[C@@H](NC)C(O)=O AK-81255 [0,1,0,0,0,0|1,0,1]=3 65 B6R0.3 C[C@H](NC)C(O)=O AK134597 [0,1,0,0,0,0|1,0,1]=3 66 B6R0.3 C[C@H](OC)C(O)=O AK167072 [0,1,0,0,0,0|1,0,1]=3 67 B6R0.3 C\C=C(O)\C(O)=O AK149482 [0,1,0,0,0,0|0,0,0]=1 68 B6R0.3 NC(CO)C(O)=O AK-41368 [0,1,0,0,0,0|1,0,2]=4 69 B6R0.3 N[C@@H](CS)C(O)=O AK-48312 [0,1,0,0,0,0|1,0,2]=4 70 B6R0.3 N[C@@H](CS)C(O)=O AK-49861 [0,1,0,0,0,0|1,0,2]=4 71 B6R0.3 N[C@H](CN)C(O)=O AK-31407 [0,1,0,0,0,0|1,0,2]=4 72 B6R0.3 O=C(O)C(C)CBr AK116257 [0,1,0,0,0,0|1,0,2]=4 73 B6R0.3 O=C(O)C(N)CN AK-44800 [0,1,0,0,0,0|1,0,2]=4 74 B6R0.3 O=C(O)C(O)CO AK114312 [0,1,0,0,0,0|1,0,2]=4 75 B6R0.3 O=C(O)[C@@H](N)CN AK-25439 [0,1,0,0,0,0|1,0,2]=4 76 B6R0.3 O=C(O)[C@@H](N)CO AK-73019 [0,1,0,0,0,0|1,0,2]=4 77 B6R0.3 O=C(O)[C@@H](N)CS AK-61915 [0,1,0,0,0,0|1,0,2]=4 78 B6R0.3 O=C(O)[C@@H](O)CN AK-75855 [0,1,0,0,0,0|1,0,2]=4 79 B6R0.3 O=C(O)[C@H](N)CCl AK-90315 [0,1,0,0,0,0|1,0,2]=4 80 B6R0.3 O=C(O)[C@H](N)CCl AK122809 [0,1,0,0,0,0|1,0,2]=4 81 B6R0.3 O=C(O)[C@H](N)CS AK175126 [0,1,0,0,0,0|1,0,2]=4 82 B6R0.3 O=C([O-])C(OC)=O AK670985 [0,1,0,0,0,0|1,0,1]=3 83 B6R0.4 CC(CCCCl)=O AK-48368 [0,1,0,0,0,0|1,0,2]=4 84 B6R0.4 CC(OCCBr)=O AK165045 [0,1,0,0,0,0|2,0,1]=4 85 B6R0.4 CCCCC([O-])=O AK163205 [0,1,0,0,0,0|0,0,3]=4 86 B6R0.4 NC(OCCC)=O AK116320 [0,1,0,0,0,0|1,0,2]=4 87 B6R0.4 O=C(N)NCCO AK121931 [0,1,0,0,0,0|2,0,1]=4 88 B6R0.4 O=C(O)CCC#N AK-47909 [0,1,0,0,0,0|0,0,3]=4 89 B6R0.4 O=C(O)CCCCl AK113749 [0,1,0,0,0,0|0,0,2]=3 90 B6R0.4 O=C(O)CCCN AK-43987 [0,1,0,0,0,0|0,0,2]=3 91 B6R0.4 O=C(O)CCNC AK155866 [0,1,0,0,0,0|0,0,2]=3 92 B6R0.4 O=C(O)CCOC AK-88477 [0,1,0,0,0,0|0,0,2]=3 93 B6R0.4 OC(=O)CCC#C AK-32594 [0,1,0,0,0,0|0,0,3]=4 94 B6R0.4 OCNCC(=O)[O-] AK-79027 [0,1,0,0,0,0|1,0,2]=4 95 B6R1.2 BrC1=NOC=C1 AK-32851 [0,0,0,1,0,0|3,0,0]=4 96 B6R1.2 BrC1=N[NH]C=C1 AK-23694 [0,0,0,1,0,0|3,0,0]=4 97 B6R1.2 C1=C([NH]N=C1)C AK-47298 [0,0,0,1,0,0|3,0,0]=4 98 B6R1.2 C1=CSC=C1I AK-73044 [0,0,0,1,0,0|3,0,0]=4 99 B6R1.2 C1=N[NH]C(=C1)N AK-23634 [0,0,0,1,0,0|3,0,0]=4 100 B6R1.2 CC1=CNC=C1 AK-59534 [0,0,0,1,0,0|3,0,0]=4 101 B6R1.2 ClC1=CC=NN1 AK132931 [0,0,0,1,0,0|3,0,0]=4 102 B6R1.2 ClC1=NNC=C1 AK-64806 [0,0,0,1,0,0|3,0,0]=4 103 B6R1.2 IC1=CC=CS1 AK-77599 [0,0,0,1,0,0|1,1,1]=4 104 B6R1.2 IC1=NNC=C1 AK-31094 [0,0,0,1,0,0|3,0,0]=4 105 B6R1.2 N1=CC=C([NH]1)N AK-36860 [0,0,0,1,0,0|3,0,0]=4 106 B6R1.2 NC1=CC=NO1 AK-46390 [0,0,0,1,0,0|2,0,0]=3 107 B6R1.2 NC1=NC=CO1 AK-25998 [0,0,0,1,0,0|2,0,1]=4 108 B6R1.2 NC1=NOC=C1 AK-25502 [0,0,0,1,0,0|3,0,0]=4 109 B6R1.2 O=C1CC=NN1 AK-90809 [0,0,0,1,0,0|2,0,1]=4 110 B6R1.2 O=C1CCNC1 AK-46584 [0,0,0,1,0,0|2,0,1]=4 111 B6R1.2 O=C1CCOC1 AK-27035 [0,0,0,1,0,0|2,0,1]=4 112 B6R1.2 O=C1CSCC1 AK-40135 [0,0,0,1,0,0|2,0,1]=4 113 B6R1.2 O=C1NC=CN1 AK-45238 [0,0,0,1,0,0|2,0,1]=4 114 B6R1.2 O=C1NNC=C1 AK-58738 [0,0,0,1,0,0|2,0,0]=3 115 B6R1.2 O=C1NNCC1 AK-46169 [0,0,0,1,0,0|3,0,0]=4 116 B6R1.2 O=C1NOCC1 AK122832 [0,0,0,1,0,0|3,0,0]=4 117 B6R1.2 O=C1NSC=C1 AK101140 [0,0,0,1,0,0|2,0,0]=3 118 B6R1.2 O=C1OCC=C1 AK163254 [0,0,0,1,0,0|0,0,0]=1 119 B6R1.2 O=C1OCCN1 AK-94050 [0,0,0,1,0,0|1,0,1]=3 120 B6R1.2 O=C1OCCO1 AK101077 [0,0,0,1,0,0|1,0,1]=3 121 B6R1.2 O=C1SCCN1 AK-89361 [0,0,0,1,0,0|1,1,1]=4 122 B6R1.2 OC1=NC=CS1 AK-29553 [0,0,0,1,0,0|1,1,1]=4 123 B6R1.2 OC1=NNC=C1 AK-96005 [0,0,0,1,0,0|2,0,0]=3 124 B6R1.2 ON1N=CC=C1 AK115932 [0,0,0,1,0,0|2,0,1]=4 125 B3R0.1 ONCC AK162979 [2,0,0,0,0,0|1,0,1]=4 126 B3R0.2 CB(O)O AK-47269 [2,0,0,0,0,0|1,0,1]=4 127 B3R0.2 CC(N)=O AK-97258 [2,0,0,0,0,0|1,0,0]=3 128 B3R0.2 CC(O)=O AK-76644 [2,0,0,0,0,0|0,0,0]=2 129 B3R0.2 CC(O)=O AK111414 [2,0,0,0,0,0|0,0,0]=2 130 B3R0.2 CC([O-])=O AK-98692 [2,0,0,0,0,0|0,0,1]=3 131 B3R0.2 [O-]C([O-])=O AK106969 [2,0,0,0,0,0|1,0,1]=4 132 B5R0.3 C=CC(NC)=O AK115593 [1,1,0,0,0,0|1,0,0]=3 133 B5R0.3 C=C[C@H](N)CO AK-78923 [1,1,0,0,0,0|1,0,1]=4 134 B5R0.3 CCC(CN)=O AK-38468 [1,1,0,0,0,0|1,0,1]=4 135 B5R0.3 CCC(CO)=O AK149491 [1,1,0,0,0,0|0,0,1]=3 136 B5R0.3 CNC(=O)CCl AK-82796 [1,1,0,0,0,0|2,0,0]=4 137 B5R0.3 NCC(OC)=O AK-43994 [1,1,0,0,0,0|1,0,1]=4 138 B5R0.3 NNC(=O)CO AK-89508 [1,1,0,0,0,0|2,0,0]=4 139 B5R0.3 NNC(OC)=O AK109362 [1,1,0,0,0,0|2,0,0]=4 140 B5R0.3 NOC(C=C)C AK550274 [1,1,0,0,0,0|1,0,1]=4 141 B5R0.3 O=C(CO)CO AK-46682 [1,1,0,0,0,0|1,0,1]=4 142 B5R0.3 O=C(OC)CO AK-98661 [1,1,0,0,0,0|1,0,0]=3 143 B5R0.5 C(C(=O)O)(=O)O AK-40231 [1,1,0,0,0,0|1,0,0]=3 144 B5R0.5 C=C(F)C(O)=O AK107642 [1,1,0,0,0,0|0,0,0]=2 145 B5R0.5 CC(C)C(N)=O AK-80490 [1,1,0,0,0,0|1,0,1]=4 146 B5R0.5 CC(O)C([O-])=O AK114515 [1,1,0,0,0,0|0,0,2]=4 147 B5R0.5 C[C@@H](N)C(N)=O AK-34818 [1,1,0,0,0,0|1,0,1]=4 148 B5R0.5 C[C@@H](N)C(O)=O AK-47635 [1,1,0,0,0,0|0,0,1]=3 149 B5R0.5 C[C@H](N)C(N)=O AK-46287 [1,1,0,0,0,0|1,0,1]=4 150 B5R0.5 C[C@H](O)C([O-])=O AK121770 [1,1,0,0,0,0|0,0,2]=4 151 B5R0.5 N[C@@H](C(=O)N)C AK-26287 [1,1,0,0,0,0|1,0,1]=4 152 B5R0.5 N[C@@H](C)C(O)=O AK-49082 [1,1,0,0,0,0|0,0,1]=3 153 B5R0.5 N[C@@H](C)C(O)=O AK650445 [1,1,0,0,0,0|0,0,1]=3 154 B5R0.5 O=C(O)C(O)=O AK116416 [1,1,0,0,0,0|1,0,0]=3 155 B5R0.5 O=C([O-])C([O-])=O AK112218 [1,1,0,0,0,0|1,0,1]=4 156 B7R0.2 CCC(N)CC(O)=O AK-45971 [0,2,0,0,0,0|0,0,2]=4 157 B7R0.2 CC[C@@H](N)CC(O)=O AK131267 [0,2,0,0,0,0|0,0,2]=4 158 B7R0.2 CC[C@H](N)CC(O)=O AK548217 [0,2,0,0,0,0|0,0,2]=4 159 B7R0.2 CN(C)C=C(C)C=O AK-79155 [0,2,0,0,0,0|2,0,0]=4 160 B7R0.2 C[C@@H](N)CC(OC)=O AK175410 [0,2,0,0,0,0|0,0,2]=4 161 B7R0.2 C[C@@H](O)CC(OC)=O AK-54453 [0,2,0,0,0,0|0,0,2]=4 162 B7R0.2 C[C@H](O)CC(OC)=O AK-48318 [0,2,0,0,0,0|0,0,2]=4 163 B7R0.2 N[C@@H](CO)CC(O)=O AK-23884 [0,2,0,0,0,0|0,0,2]=4 164 B7R0.2 O=C(O)CC(OC)=O AK-77136 [0,2,0,0,0,0|0,0,1]=3 165 B7R0.2 O=C(O)C[C@H](N)CO AK-72526 [0,2,0,0,0,0|0,0,2]=4 166 B7R0.2 O=C(OC)CC(N)=O AK127795 [0,2,0,0,0,0|1,0,1]=4 167 B7R0.2 OCC(OC(C)C)=O AK-48397 [0,2,0,0,0,0|1,0,1]=4 168 B7R0.3 COC(=O)CNC=O AK111067 [0,2,0,0,0,0|1,0,1]=4 169 B7R0.3 O=C(OC)CCCBr AK-94853 [0,2,0,0,0,0|0,0,2]=4 170 B7R0.3 O=C(OC)CCNC AK-85857 [0,2,0,0,0,0|0,0,2]=4 171 B7R0.5 C=CC[C@@H](N)C(O)=O AK-26105 [0,2,0,0,0,0|0,0,2]=4 172 B7R0.5 C=CC[C@@H](N)C(O)=O AK-70926 [0,2,0,0,0,0|0,0,2]=4 173 B7R0.5 C=CC[C@H](N)C(O)=O AK-49452 [0,2,0,0,0,0|0,0,2]=4 174 B7R0.5 CCC[C@H](N)C(O)=O AK-44188 [0,2,0,0,0,0|0,0,2]=4 175 B7R0.5 CCC[C@H](O)C(O)=O AK129361 [0,2,0,0,0,0|0,0,2]=4 176 B7R0.5 CCOC(=O)C(N)=O AK-45440 [0,2,0,0,0,0|1,0,1]=4 177 B7R0.5 CCOC([C@@H](C)O)=O AK-46630 [0,2,0,0,0,0|1,0,1]=4 178 B7R0.5 COCC(N)C(O)=O AK-87739 [0,2,0,0,0,0|0,0,2]=4 179 B7R0.5 NC(CCO)C(O)=O AK-41514 [0,2,0,0,0,0|0,0,2]=4 180 B7R0.5 N[C@H](C(=O)O)COC AK-51321 [0,2,0,0,0,0|0,0,2]=4 181 B7R0.5 O=C(O)C(N)CCN AK-44002 [0,2,0,0,0,0|0,0,2]=4 182 B7R0.5 O=C(O)C(O)CCN AK-75839 [0,2,0,0,0,0|0,0,2]=4 183 B7R0.5 O=C(O)[C@@H](N)CCN AK-30471 [0,2,0,0,0,0|0,0,2]=4 184 B7R0.5 O=C(O)[C@@H](N)COC AK111305 [0,2,0,0,0,0|0,0,2]=4 185 B7R0.5 O=C(O)[C@@H](O)CCN AK-25383 [0,2,0,0,0,0|0,0,2]=4 186 B7R0.5 O=C(O)[C@H](N)CCO AK-27028 [0,2,0,0,0,0|0,0,2]=4 187 B7R0.5 O=C(O)[C@H](N)COC AK-26369 [0,2,0,0,0,0|0,0,2]=4 188 B7R0.5 O=C(O)[C@H](N)COC AK-77409 [0,2,0,0,0,0|0,0,2]=4 189 B7R0.5 [C@@H](C(=O)O)(CCO)N AK-23908 [0,2,0,0,0,0|0,0,2]=4 190 B7R0.5 [C@H](C(=O)O)(CCC)N AK-41024 [0,2,0,0,0,0|0,0,2]=4 191 B7R0.5 [C@H](N)(CSC)C(O)=O AK-44172 [0,2,0,0,0,0|0,0,2]=4 192 B7R0.7 CC#CC(OCC)=O AK-44989 [0,2,0,0,0,0|0,0,2]=4 193 B7R0.7 CCOC(=O)CCO AK-41251 [0,2,0,0,0,0|1,0,1]=4 194 B7R0.7 O=C(COC)COC AK116819 [0,2,0,0,0,0|1,0,1]=4 195 B7R0.7 O=C(OCC)CNC AK-44190 [0,2,0,0,0,0|1,0,1]=4 196 B7R0.7 O=C(OCC)OCCl AK128867 [0,2,0,0,0,0|1,0,1]=4 197 B7R0.7 O=C(OCC)\C=C\I AK117013 [0,2,0,0,0,0|1,0,0]=3 198 B7R0.10 CCC(N)C(OC)=O AK115477 [0,2,0,0,0,0|0,0,2]=4 199 B7R0.10 CC[C@@H](C(OC)=O)N AK342755 [0,2,0,0,0,0|0,0,2]=4 200 B7R0.10 CC[C@@H](N)C(OC)=O AK115954 [0,2,0,0,0,0|0,0,2]=4 201 B7R0.10 CC[C@H](N)C(OC)=O AK158355 [0,2,0,0,0,0|0,0,2]=4 202 B7R0.10 COC(O)C(=O)OC AK-33946 [0,2,0,0,0,0|1,0,1]=4 203 B7R0.9 CC(C)(N)CC(O)=O AK-40032 [0,2,0,0,0,0|0,0,2]=4 204 B7R0.9 CS(=O)(=O)CC(O)=O AK-82795 [0,2,0,0,0,0|1,0,1]=4 205 B7R0.9 NC(CC(=O)O)(C)C AK-35892 [0,2,0,0,0,0|0,0,2]=4 206 B7R0.16 CC(C)C(C(O)=O)=O AK-82417 [0,2,0,0,0,0|0,0,1]=3 207 B7R0.16 CC(C)C(C([O-])=O)=O AK109059 [0,2,0,0,0,0|0,0,2]=4 208 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [0,2,0,0,0,0|0,0,2]=4 209 B7R0.16 CC(C)C(O)C(O)=O AK140040 [0,2,0,0,0,0|0,0,2]=4 210 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [0,2,0,0,0,0|0,0,2]=4 211 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [0,2,0,0,0,0|0,0,2]=4 212 B7R0.16 CN(C(C(=O)O)=O)C AK-49052 [0,2,0,0,0,0|1,0,0]=3 213 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O AK-44858 [0,2,0,0,0,0|0,0,2]=4 214 B7R0.16 C[C@H](N(C)C)C(O)=O AK130686 [0,2,0,0,0,0|1,0,1]=4 215 B7R0.16 C[C@H](O)[C@@H](N)C(O)=O AK-76468 [0,2,0,0,0,0|0,0,2]=4 216 B7R0.16 NC(C(O)=O)C(O)=O AK-49231 [0,2,0,0,0,0|1,0,1]=4 217 B7R0.16 N[C@@H]([C@@H](O)C)C(O)=O AK-51518 [0,2,0,0,0,0|0,0,2]=4 218 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O AK-46647 [0,2,0,0,0,0|0,0,2]=4 219 B7R0.16 N[C@H]([C@H](O)C)C(O)=O AK-47520 [0,2,0,0,0,0|0,0,2]=4 220 B7R0.13 CC(C)(C=C)C(O)=O AK-80488 [0,2,0,0,0,0|0,0,2]=4 221 B7R0.13 CCC(C)(C)C(O)=O AK-54450 [0,2,0,0,0,0|0,0,2]=4 222 B7R0.13 N[C@@](C(O)=O)(CC)C AK-81295 [0,2,0,0,0,0|0,0,2]=4 223 B7R0.13 N[C@](C(O)=O)(CC)C AK-81168 [0,2,0,0,0,0|0,0,2]=4 224 B7R0.4 C#CCCCC(O)=O AK112298 [0,2,0,0,0,0|0,0,2]=4 225 B7R0.4 C(CCC#N)C(O)=O AK-40359 [0,2,0,0,0,0|0,0,2]=4 226 B7R0.4 COCCCC(O)=O AK-76729 [0,2,0,0,0,0|0,0,2]=4 227 B7R0.4 C\C=C\C=C\C([O-])=O AK-47286 [0,2,0,0,0,0|0,0,1]=3 228 B7R0.4 O=C(O)CCCCBr AK113954 [0,2,0,0,0,0|0,0,2]=4 229 B7R0.4 O=C(O)CCCCCl AK139351 [0,2,0,0,0,0|0,0,2]=4 230 B7R0.4 O=C(O)CCCCO AK198817 [0,2,0,0,0,0|0,0,2]=4 231 B7R0.4 O=C(O)\C=C\OCC AK-46090 [0,2,0,0,0,0|0,0,0]=2 232 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [0,2,0,0,0,0|0,0,1]=3 233 B7R0.6 CC(=O)NCC(O)=O AK-49883 [0,2,0,0,0,0|0,0,1]=3 234 B7R0.6 C[S+](CCC(O)=O)C AK114711 [0,2,0,0,0,0|0,0,2]=4 235 B7R0.6 O=C(O)CCN(C)C AK-33348 [0,2,0,0,0,0|0,0,2]=4 236 B7R0.6 O=C(O)CNC(N)=N AK144672 [0,2,0,0,0,0|1,0,1]=4 237 B7R0.6 O=C(O)\C=C/C(N)=O AK169998 [0,2,0,0,0,0|0,0,1]=3 238 B7R0.6 O=C(O)\C=C\C(O)=O AK115563 [0,2,0,0,0,0|0,0,1]=3 239 B5R1.2 O=C1NCC1 AK-36897 [1,0,0,1,0,0|1,0,1]=4 240 B5R1.1 N1CC=CC1 AK-35945 [1,0,0,1,0,0|1,0,1]=4 241 B5R1.1 N1N=CC=C1 AK-80047 [1,0,0,1,0,0|2,0,0]=4 242 B7R1.1 C1=C(SC=C1)C=O AK-26482 [0,1,0,1,0,0|0,1,1]=4 243 B7R1.1 COC1=CC=CS1 AK-60885 [0,1,0,1,0,0|0,1,1]=4 244 B7R1.1 COC1=CSC=C1 AK-60944 [0,1,0,1,0,0|2,0,0]=4 245 B7R1.1 O=CC1=CC=CN1 AK-25235 [0,1,0,1,0,0|1,0,1]=4 246 B7R1.1 O=CC1=CNC=C1 AK-36182 [0,1,0,1,0,0|2,0,0]=4 247 B7R1.1 O=CC1=CSC=C1 AK-42964 [0,1,0,1,0,0|2,0,0]=4 248 B7R1.1 OCC1=CC=CS1 AK-93468 [0,1,0,1,0,0|0,1,1]=4 249 B7R1.1 OCC1=CC=NO1 AK-68490 [0,1,0,1,0,0|1,0,1]=4 250 B7R1.1 OCC1=COC=C1 AK-46116 [0,1,0,1,0,0|2,0,0]=4 251 B7R1.1 OCC1=CSC=C1 AK-36199 [0,1,0,1,0,0|2,0,0]=4 252 B7R1.1 OCC1=NOC=C1 AK-25087 [0,1,0,1,0,0|2,0,0]=4 253 B7R1.1 [NH]1C=CC(=N1)C=O AK-25900 [0,1,0,1,0,0|2,0,0]=4 254 B7R1.2 BrC1=CSC(=C1)C AK-28080 [0,1,0,1,0,0|1,1,0]=4 255 B7R1.2 BrC1=NC=C(S1)C AK-23612 [0,1,0,1,0,0|1,1,0]=4 256 B7R1.2 C1=C(C)N=C(N)S1 AK-33524 [0,1,0,1,0,0|2,0,0]=4 257 B7R1.2 C1=C(C)SC(=N1)C AK-46393 [0,1,0,1,0,0|1,1,0]=4 258 B7R1.2 C1=C(C)[NH]N=C1C AK-50030 [0,1,0,1,0,0|2,0,0]=4 259 B7R1.2 C1=C(N=C(C)S1)C AK-35570 [0,1,0,1,0,0|2,0,0]=4 260 B7R1.2 C1=C(SC(=C1)Br)C AK-36324 [0,1,0,1,0,0|1,1,0]=4 261 B7R1.2 C1=C(SC(=N1)N)C AK-26992 [0,1,0,1,0,0|1,1,0]=4 262 B7R1.2 C1=C([NH]C(=N1)C)C AK-36899 [0,1,0,1,0,0|2,0,0]=4 263 B7R1.2 C1=C[N](N=C1C)C AK-47383 [0,1,0,1,0,0|2,0,0]=4 264 B7R1.2 C1=C[N](N=C1N)C AK-25543 [0,1,0,1,0,0|2,0,0]=4 265 B7R1.2 CC1=CC(Br)=NN1 AK-49142 [0,1,0,1,0,0|2,0,0]=4 266 B7R1.2 CC1=CC(Br)=NO1 AK-34396 [0,1,0,1,0,0|1,0,0]=3 267 B7R1.2 CC1=CC(I)=NN1 AK100667 [0,1,0,1,0,0|2,0,0]=4 268 B7R1.2 CC1=CC(N)=NO1 AK-32792 [0,1,0,1,0,0|1,0,0]=3 269 B7R1.2 CC1=CN=C(Cl)S1 AK-34726 [0,1,0,1,0,0|1,1,0]=4 270 B7R1.2 CC1=CNC(I)=N1 AK113414 [0,1,0,1,0,0|2,0,0]=4 271 B7R1.2 CC1=CSC(Br)=N1 AK-23607 [0,1,0,1,0,0|2,0,0]=4 272 B7R1.2 CC1=NC=C(I)[NH]1 AK-32021 [0,1,0,1,0,0|2,0,0]=4 273 B7R1.2 CC1=NN=C(Br)O1 AK154074 [0,1,0,1,0,0|2,0,0]=4 274 B7R1.2 CC1=NN=C(C)O1 AK-54981 [0,1,0,1,0,0|2,0,0]=4 275 B7R1.2 CC1=NNC(Br)=C1 AK100666 [0,1,0,1,0,0|2,0,0]=4 276 B7R1.2 CC1=NNC(Cl)=C1 AK-80228 [0,1,0,1,0,0|2,0,0]=4 277 B7R1.2 CC1=NNC(N)=C1 AK111310 [0,1,0,1,0,0|2,0,0]=4 278 B7R1.2 CC1=NOC(N)=C1 AK-33327 [0,1,0,1,0,0|1,0,0]=3 279 B7R1.2 CN1C=CC(I)=N1 AK-86815 [0,1,0,1,0,0|2,0,0]=4 280 B7R1.2 CN1N=C(Br)C=C1 AK-28794 [0,1,0,1,0,0|2,0,0]=4 281 B7R1.2 FC1COC(=O)O1 AK111108 [0,1,0,1,0,0|1,0,1]=4 282 B7R1.2 NC1=CN=C(C)S1 AK-85981 [0,1,0,1,0,0|1,1,0]=4 283 B7R1.2 NC1=CSC(C)=N1 AK165023 [0,1,0,1,0,0|2,0,0]=4 284 B7R1.2 NC1=NN=C(C)O1 AK-35499 [0,1,0,1,0,0|2,0,0]=4 285 B7R1.2 NC1=NNC(C)=C1 AK-29128 [0,1,0,1,0,0|2,0,0]=4 286 B7R1.2 NC1=NOC(C)=N1 AK-94935 [0,1,0,1,0,0|2,0,0]=4 287 B7R1.2 N[C@@H]1COC(C1)=O AK-41710 [0,1,0,1,0,0|0,0,2]=4 288 B7R1.2 N[C@H]1COC(C1)=O AK-43928 [0,1,0,1,0,0|0,0,2]=4 289 B7R1.2 O=C1C=C(NN1)N AK-40891 [0,1,0,1,0,0|2,0,0]=4 290 B7R1.2 O=C1CC(C)=NN1 AK-28727 [0,1,0,1,0,0|1,0,1]=4 291 B7R1.2 O=C1CCC(O1)=O AK139125 [0,1,0,1,0,0|1,0,1]=4 292 B7R1.2 O=C1COC(C)=C1 AK142223 [0,1,0,1,0,0|0,0,0]=2 293 B7R1.2 O=C1N=C(N)OC1 AK-80637 [0,1,0,1,0,0|2,0,0]=4 294 B7R1.2 O=C1NC(CC1)=O AK550047 [0,1,0,1,0,0|2,0,0]=4 295 B7R1.2 O=C1NC(CN1)=O AK307300 [0,1,0,1,0,0|2,0,0]=4 296 B7R1.2 O=C1NC(CO1)=O AK-80133 [0,1,0,1,0,0|1,0,0]=3 297 B7R1.2 O=C1NN(C)C=C1 AK-67583 [0,1,0,1,0,0|1,0,0]=3 298 B7R1.2 O=C1NNC(C)=C1 AK-25972 [0,1,0,1,0,0|1,0,0]=3 299 B7R1.2 O=C1NOC(C)=C1 AK158281 [0,1,0,1,0,0|0,0,0]=2 300 B7R1.2 O=C1OC(C)=CC1 AK601784 [0,1,0,1,0,0|0,0,0]=2 301 B7R1.2 O=C1OC(C)CC1 AK117314 [0,1,0,1,0,0|0,0,2]=4 302 B7R1.2 O=C1OC[C@@H](C)N1 AK115788 [0,1,0,1,0,0|1,0,1]=4 303 B7R1.2 O=C1OC[C@@H](C)O1 AK109386 [0,1,0,1,0,0|0,0,2]=4 304 B7R1.2 O=C1OC[C@H](C)O1 AK109427 [0,1,0,1,0,0|0,0,2]=4 305 B7R1.2 O=C1SCC(N1)=O AK-46286 [0,1,0,1,0,0|1,1,0]=4 306 B7R1.2 OC1=CN(C)N=C1 AK311462 [0,1,0,1,0,0|2,0,0]=4 307 B7R1.2 OC1=NC(Br)=CS1 AK112691 [0,1,0,1,0,0|2,0,0]=4 308 B7R1.2 OC1=NSC(Cl)=C1 AK-80655 [0,1,0,1,0,0|1,1,0]=4 309 B7R1.3 N1=CN=C(C=C1)O AK-25153 [0,1,0,1,0,0|1,0,1]=4 310 B7R1.3 O=C1C=CC=NN1 AK-29318 [0,1,0,1,0,0|1,0,1]=4 311 B7R1.3 O=C1C=COC=C1 AK110934 [0,1,0,1,0,0|1,0,1]=4 312 B7R1.3 O=C1CCCCO1 AK101117 [0,1,0,1,0,0|0,0,2]=4 313 B7R1.3 O=C1CCCOC1 AK-32516 [0,1,0,1,0,0|0,0,2]=4 314 B7R1.3 O=C1COCC=C1 AK120133 [0,1,0,1,0,0|0,0,0]=2 315 B7R1.3 O=C1COCCN1 AK-37649 [0,1,0,1,0,0|1,0,1]=4 316 B7R1.3 O=C1NC=CN=C1 AK-24500 [0,1,0,1,0,0|1,0,1]=4 317 B7R1.3 O=C1NC=NC=C1 Ak-75843 [0,1,0,1,0,0|1,0,1]=4 318 B7R1.3 O=C1NCCC=C1 AK110027 [0,1,0,1,0,0|1,0,0]=3 319 B7R1.3 O=C1OCCOC1 AK117129 [0,1,0,1,0,0|0,0,2]=4 320 B7R1.3 OC1=CC=CN=C1 AK-44238 [0,1,0,1,0,0|1,0,1]=4 321 B7R1.3 OC1=CC=NC=C1 AK110406 [0,1,0,1,0,0|1,0,1]=4 322 B7R1.3 OC1=CN=CN=C1 AK-28351 [0,1,0,1,0,0|2,0,0]=4 323 B7R1.3 OC1=CN=NC=C1 AK-28962 [0,1,0,1,0,0|2,0,0]=4 324 B7R1.3 OC1=NC=CC=N1 AK-41674 [0,1,0,1,0,0|1,0,1]=4 325 B7R1.3 OC1=NC=CC=N1 AK-49044 [0,1,0,1,0,0|1,0,1]=4 326 B7R1.4 CC1=C(Br)C=NO1 AK112982 [0,1,0,1,0,0|2,0,0]=4 327 B7R1.4 N[C@@H]1CCOC1=O AK-44454 [0,1,0,1,0,0|0,0,2]=4 328 B7R1.4 N[C@H]1CCOC1=O AK-41531 [0,1,0,1,0,0|0,0,2]=4 329 B7R1.4 O=C1C(CCO1)Br AK-35370 [0,1,0,1,0,0|0,0,2]=4 330 B7R1.4 O=C1C(O)=CCC1 AK-43709 [0,1,0,1,0,0|0,0,1]=3 331 B7R1.4 O=C1N(C)NC=C1 AK113037 [0,1,0,1,0,0|2,0,0]=4 332 B7R1.4 O=C1N(C)SC=C1 AK682465 [0,1,0,1,0,0|2,0,0]=4 333 B7R1.4 O=C1NCC[C@@H]1O AK-39196 [0,1,0,1,0,0|1,0,1]=4 334 B7R1.4 O=C1NCC[C@H]1O AK-39107 [0,1,0,1,0,0|1,0,1]=4 335 B7R1.4 O=C1OCCC1N AK543042 [0,1,0,1,0,0|0,0,2]=4 336 B7R1.4 O=C1OCC[C@@H]1O AK-86194 [0,1,0,1,0,0|0,0,2]=4 337 B7R1.4 OC1=CC=N[N]1C AK-39760 [0,1,0,1,0,0|2,0,0]=4 338 B7R1.4 OC1CCNC1=O AK-39164 [0,1,0,1,0,0|1,0,1]=4 339 B7R1.12 O=C(C1C(F)C1)O AK-73995 [0,1,0,1,0,0|0,0,2]=4 340 B7R1.12 O=C([C@H]1[C@@H](F)C1)O AK161119 [0,1,0,1,0,0|0,0,2]=4 341 B7R1.12 O=C([C@H]1[C@H](F)C1)O AK161248 [0,1,0,1,0,0|0,0,2]=4 342 B7R1.18 C(=O)(C1OCC1)O AK-38212 [0,1,0,1,0,0|0,0,2]=4 343 B7R1.18 N1CC[C@@H]1C(=O)O AK-23961 [0,1,0,1,0,0|0,0,2]=4 344 B7R1.18 O=C(C1CNC1)O AK-21934 [0,1,0,1,0,0|0,0,2]=4 345 B7R1.18 O=C([C@@H]1NCC1)O AK118698 [0,1,0,1,0,0|0,0,2]=4 346 B7R1.18 OC(=O)C1CCN1 AK-27256 [0,1,0,1,0,0|0,0,2]=4 347 B7R1.19 O=C(C1(CC1)N)O AK-26748 [0,1,0,1,0,0|0,0,2]=4 348 B7R1.19 OC(=O)C1(Br)CC1 AK-81458 [0,1,0,1,0,0|0,0,2]=4 349 B7R1.14 O=S1(C=CCO1)=O AK-41034 [0,1,0,1,0,0|1,0,0]=3