0 B5R0.3 CC(CCl)CBr AK112650 [0,0,0,0,0,0|4,0,0]=4 1 B5R0.3 CCC(N)CO AK-57405 [0,0,0,0,0,0|4,0,0]=4 2 B5R0.3 CC[C@@H](O)CO AK110229 [0,0,0,0,0,0|4,0,0]=4 3 B5R0.3 CC[C@H](N)CO AK-86460 [0,0,0,0,0,0|4,0,0]=4 4 B5R0.3 CC[C@H](O)CO AK110230 [0,0,0,0,0,0|4,0,0]=4 5 B5R0.3 C[C@@H](OC)CN AK153940 [0,0,0,0,0,0|2,0,0]=2 6 B5R0.3 NCC(OC)=O AK-43994 [0,0,0,0,0,0|3,0,1]=4 7 B5R0.3 NNC(OC)=O AK109362 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.3 NOC(C=C)C AK550274 [0,0,0,0,0,0|2,0,1]=3 9 B5R0.3 O=C(OC)CO AK-98661 [0,0,0,0,0,0|3,0,1]=4 10 B4R0.1 CC(C)ON AK-81639 [1,0,0,0,0,0|1,0,0]=2 11 B4R0.1 CC(NN)C AK-46728 [1,0,0,0,0,0|2,0,0]=3 12 B4R0.1 CCB(O)O AK-25979 [1,0,0,0,0,0|3,0,0]=4 13 B4R0.1 C[C@@H](N)CO AK-46726 [1,0,0,0,0,0|3,0,0]=4 14 B4R0.1 C[C@@H](O)CCl AK-73033 [1,0,0,0,0,0|2,0,0]=3 15 B4R0.1 C[C@@H](O)CN AK-76466 [1,0,0,0,0,0|2,0,0]=3 16 B4R0.1 C[C@@H](O)CO AK158454 [1,0,0,0,0,0|2,0,0]=3 17 B4R0.1 C[C@H](N)C#C AK167739 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 C[C@H](N)CN AK-51561 [1,0,0,0,0,0|3,0,0]=4 19 B4R0.1 C[C@H](O)CN AK-72977 [1,0,0,0,0,0|2,0,0]=3 20 B4R0.1 C[C@H](O)CO AK111153 [1,0,0,0,0,0|2,0,0]=3 21 B4R0.1 N=C(N)OC AK-48234 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 NC(C)CO AK-46466 [1,0,0,0,0,0|3,0,0]=4 23 B4R0.1 NC(OC)=N AK116935 [1,0,0,0,0,0|2,0,1]=4 24 B4R0.1 ONC(C)C AK117015 [1,0,0,0,0,0|2,0,0]=3 25 B4R0.2 BrCCNC AK153488 [1,0,0,0,0,0|3,0,0]=4 26 B4R0.2 ClCCNC AK123132 [1,0,0,0,0,0|3,0,0]=4 27 B4R0.2 N#CCNC AK-46627 [1,0,0,0,0,0|3,0,0]=4 28 B4R0.2 NNCCC AK-76893 [1,0,0,0,0,0|3,0,0]=4 29 B4R0.2 NOCC=C AK208821 [1,0,0,0,0,0|2,0,1]=4 30 B4R0.2 NOCCN AK-72573 [1,0,0,0,0,0|3,0,0]=4 31 B6R0.1 O=C(OC)CCBr AK-91613 [0,1,0,0,0,0|2,0,1]=4 32 B6R0.1 O=C(OC)CCN AK-46776 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.1 O=C(OC)CCO AK-83355 [0,1,0,0,0,0|2,0,1]=4 34 B6R0.1 O=C(OC)CNC AK-58375 [0,1,0,0,0,0|2,0,1]=4 35 B6R0.1 O=C(OC)OCC AK397345 [0,1,0,0,0,0|1,0,1]=3 36 B6R0.3 CC(N(CC)C)=O AK149250 [0,1,0,0,0,0|3,0,0]=4 37 B6R0.3 CC(N)C(OC)=O AK-48822 [0,1,0,0,0,0|2,0,1]=4 38 B6R0.3 CC[C@@H](C)C(O)=O AK-77439 [0,1,0,0,0,0|3,0,0]=4 39 B6R0.3 COC(C)C(O)=O AK-49797 [0,1,0,0,0,0|2,0,0]=3 40 B6R0.3 C[C@@H](NC)C(O)=O AK-81255 [0,1,0,0,0,0|3,0,0]=4 41 B6R0.3 C[C@H](NC)C(O)=O AK134597 [0,1,0,0,0,0|3,0,0]=4 42 B6R0.3 C[C@H](OC)C(O)=O AK167072 [0,1,0,0,0,0|2,0,0]=3 43 B6R0.3 N[C@@H](C)C(OC)=O AK-46616 [0,1,0,0,0,0|2,0,1]=4 44 B6R0.3 N[C@H](C)C(OC)=O AK-49396 [0,1,0,0,0,0|2,0,1]=4 45 B6R0.8 C#CC(N)(C)CC AK-78920 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.8 CC(NC)(C)CO AK-82110 [0,1,0,0,0,0|3,0,0]=4 47 B6R0.8 CCC(C)(N)C#N AK119556 [0,1,0,0,0,0|3,0,0]=4 48 B6R0.8 CCS(=O)(OC)=O AK544583 [0,1,0,0,0,0|3,0,0]=4 49 B6R0.8 COC(C)(C)CN AK-50222 [0,1,0,0,0,0|2,0,0]=3 50 B6R0.9 COC(OC)C=O AK-65152 [0,1,0,0,0,0|0,0,1]=2 51 B6R1.2 CC1CNCC1 AK-46149 [0,0,0,1,0,0|3,0,0]=4 52 B6R1.2 C[C@@H]1CCCN1 AK-28779 [0,0,0,1,0,0|2,0,0]=3 53 B6R1.2 C[C@@H]1CNCC1 AK-45142 [0,0,0,1,0,0|3,0,0]=4 54 B6R1.2 N1[C@@H](C)CCC1 AK-30035 [0,0,0,1,0,0|2,0,0]=3 55 B6R1.2 O=C1OCCN1 AK-94050 [0,0,0,1,0,0|2,0,1]=4 56 B6R1.2 O=C1OCCO1 AK101077 [0,0,0,1,0,0|1,0,1]=3 57 B6R1.6 CNC1CCC1 AK157567 [0,0,0,1,0,0|2,0,0]=3 58 B6R1.6 CNC1CNC1 AK158168 [0,0,0,1,0,0|3,0,0]=4 59 B6R1.6 COC1CNC1 AK-30498 [0,0,0,1,0,0|2,0,0]=3 60 B6R1.6 NCC1CCC1 AK-40089 [0,0,0,1,0,0|3,0,0]=4 61 B6R1.6 NNC1CCC1 AK-51694 [0,0,0,1,0,0|3,0,0]=4 62 B6R1.6 OCC1CCO1 AK-64713 [0,0,0,1,0,0|2,0,0]=3 63 B6R1.6 OC[C@H]1NCC1 AK-59466 [0,0,0,1,0,0|3,0,0]=4 64 B6R1.7 NCC1(C)CC1 AK159118 [0,0,0,1,0,0|3,0,0]=4 65 B3R0.1 CCNC AK325076 [2,0,0,0,0,0|1,0,0]=3 66 B3R0.1 CONC AK-41541 [2,0,0,0,0,0|1,0,0]=3 67 B3R0.1 NOCC AK-45000 [2,0,0,0,0,0|1,0,0]=3 68 B3R0.1 ONCC AK162979 [2,0,0,0,0,0|2,0,0]=4 69 B3R0.2 CB(O)O AK-47269 [2,0,0,0,0,0|1,0,0]=3 70 B3R0.2 CC(O)=O AK-76644 [2,0,0,0,0,0|0,0,2]=4 71 B3R0.2 CC(O)=O AK111414 [2,0,0,0,0,0|0,0,2]=4 72 B5R0.1 CC(N)CCO AK-81869 [1,1,0,0,0,0|2,0,0]=4 73 B5R0.1 CN(CCBr)C AK-35597 [1,1,0,0,0,0|2,0,0]=4 74 B5R0.1 C[C@@H](N)CCC AK608015 [1,1,0,0,0,0|2,0,0]=4 75 B5R0.1 C[C@@H](N)CCO AK-41725 [1,1,0,0,0,0|2,0,0]=4 76 B5R0.1 C[C@@H](N)COC AK-72611 [1,1,0,0,0,0|1,0,0]=3 77 B5R0.1 C[C@@H](O)CCO AK-86774 [1,1,0,0,0,0|1,0,0]=3 78 B5R0.1 C[C@H](N)CCC AK171191 [1,1,0,0,0,0|2,0,0]=4 79 B5R0.1 C[C@H](N)CCO AK-41726 [1,1,0,0,0,0|2,0,0]=4 80 B5R0.1 NOCC(C)C AK-83418 [1,1,0,0,0,0|1,0,0]=3 81 B5R0.4 CC(C)(C)CN AK-64580 [1,1,0,0,0,0|2,0,0]=4 82 B5R0.4 CC(C)(C)ON AK110566 [1,1,0,0,0,0|1,0,0]=3 83 B5R0.4 CC(C)(N)C#N AK-76956 [1,1,0,0,0,0|2,0,0]=4 84 B5R0.4 CC(O)(C)CN AK-37803 [1,1,0,0,0,0|2,0,0]=4 85 B5R0.4 CC(O)(C)CO AK112021 [1,1,0,0,0,0|2,0,0]=4 86 B5R0.4 CS(=O)(OC)=O AK114353 [1,1,0,0,0,0|1,0,1]=4 87 B5R0.4 NNC(C)(C)C AK113700 [1,1,0,0,0,0|2,0,0]=4 88 B5R0.4 ONC(C)(C)C AK-47440 [1,1,0,0,0,0|2,0,0]=4 89 B5R0.4 ONC(C)(C)C AK118975 [1,1,0,0,0,0|2,0,0]=4 90 B5R0.5 CC(B(O)O)C AK-46096 [1,1,0,0,0,0|2,0,0]=4 91 B5R0.5 CC(C)C(N)=O AK-80490 [1,1,0,0,0,0|2,0,0]=4 92 B5R0.5 CC(O)C([O-])=O AK114515 [1,1,0,0,0,0|2,0,0]=4 93 B5R0.5 C[C@H](O)C([O-])=O AK121770 [1,1,0,0,0,0|2,0,0]=4 94 B5R0.2 CNOCCN AK155896 [1,1,0,0,0,0|2,0,0]=4 95 B5R0.2 N#CCCOC AK-46138 [1,1,0,0,0,0|1,0,1]=4 96 B5R0.2 NOCCCC AK-85835 [1,1,0,0,0,0|2,0,0]=4 97 B5R0.2 OCCCNC AK112615 [1,1,0,0,0,0|2,0,0]=4 98 B7R0.7 C(OC)C(O)COC AK-46679 [0,2,0,0,0,0|1,0,0]=3 99 B7R0.7 NC(COC)COC AK-79017 [0,2,0,0,0,0|1,0,0]=3 100 B7R0.7 O=C(COC)COC AK116819 [0,2,0,0,0,0|1,0,1]=4 101 B7R0.7 O=C(OCC)OCCl AK128867 [0,2,0,0,0,0|1,0,1]=4 102 B7R0.10 CCC(N(OC)C)=O AK130253 [0,2,0,0,0,0|2,0,0]=4 103 B7R0.10 CCC(N)C(OC)=O AK115477 [0,2,0,0,0,0|2,0,0]=4 104 B7R0.10 CC[C@@H](C(OC)=O)N AK342755 [0,2,0,0,0,0|2,0,0]=4 105 B7R0.10 CC[C@@H](N)C(OC)=O AK115954 [0,2,0,0,0,0|2,0,0]=4 106 B7R0.10 CC[C@H](N)C(OC)=O AK158355 [0,2,0,0,0,0|2,0,0]=4 107 B7R0.10 COC(O)C(=O)OC AK-33946 [0,2,0,0,0,0|1,0,0]=3 108 B7R0.10 CON(C)C(=O)CCl AK-36069 [0,2,0,0,0,0|2,0,0]=4 109 B7R0.10 N[C@@H]([C@@H](C)CC)CO AK-47506 [0,2,0,0,0,0|2,0,0]=4 110 B7R0.10 O=C(OC)[C@@H](C)CBr AK305462 [0,2,0,0,0,0|2,0,0]=4 111 B7R0.10 O=C(OC)[C@@H](C)CO AK-86494 [0,2,0,0,0,0|2,0,0]=4 112 B7R0.10 O=C(OC)[C@H](C)CO AK-86493 [0,2,0,0,0,0|2,0,0]=4 113 B7R0.15 CC(C)C(CC)CO AK-40568 [0,2,0,0,0,0|2,0,0]=4 114 B7R0.18 CC(OC)(OC)CN AK545033 [0,2,0,0,0,0|0,0,0]=2 115 B7R0.18 CCC(CC)(Br)CC AK402193 [0,2,0,0,0,0|2,0,0]=4 116 B7R0.18 COP(=O)(CO)OC AK105037 [0,2,0,0,0,0|1,0,0]=3 117 B5R1.2 OC1CNC1 AK-25536 [1,0,0,1,0,0|2,0,0]=4 118 B5R1.2 OC1COC1 AK-32210 [1,0,0,1,0,0|2,0,0]=4 119 B5R1.3 CNC1CC1 AK-50625 [1,0,0,1,0,0|1,0,0]=3 120 B5R1.3 NNC1CC1 AK-77851 [1,0,0,1,0,0|2,0,0]=4 121 B5R1.5 NC1(C)CC1 AK-51148 [1,0,0,1,0,0|2,0,0]=4 122 B5R1.1 S1CNCC1 AK340267 [1,0,0,1,0,0|1,1,0]=4 123 B7R1.1 BrCC1CCCC1 AK-88361 [0,1,0,1,0,0|2,0,0]=4 124 B7R1.1 BrCC1CCOC1 AK-51697 [0,1,0,1,0,0|2,0,0]=4 125 B7R1.1 BrCC1OCCO1 AK110803 [0,1,0,1,0,0|0,0,0]=2 126 B7R1.1 C(C1CCCC1)O AK-46653 [0,1,0,1,0,0|2,0,0]=4 127 B7R1.1 CC[C@H]1NCCC1 AK131266 [0,1,0,1,0,0|2,0,0]=4 128 B7R1.1 CNC1COCC1 AK-48592 [0,1,0,1,0,0|1,0,0]=3 129 B7R1.1 COC1=NCCC1 AK-49858 [0,1,0,1,0,0|1,0,1]=4 130 B7R1.1 COC1CNCC1 AK-33180 [0,1,0,1,0,0|1,0,0]=3 131 B7R1.1 CO[C@@H]1CNCC1 AK-36107 [0,1,0,1,0,0|1,0,0]=3 132 B7R1.1 CO[C@H]1CNCC1 AK-35279 [0,1,0,1,0,0|1,0,0]=3 133 B7R1.1 NCC1CCCC1 AK-27938 [0,1,0,1,0,0|2,0,0]=4 134 B7R1.1 NCC1CCOC1 AK-33831 [0,1,0,1,0,0|2,0,0]=4 135 B7R1.1 NCC1COCC1 AK-50648 [0,1,0,1,0,0|2,0,0]=4 136 B7R1.1 NCC1NCCC1 AK-26146 [0,1,0,1,0,0|2,0,0]=4 137 B7R1.1 NC[C@@H]1NCCC1 AK110323 [0,1,0,1,0,0|2,0,0]=4 138 B7R1.1 NC[C@H]1NCCC1 AK-48661 [0,1,0,1,0,0|2,0,0]=4 139 B7R1.1 OCC1CCCN1 AK-40306 [0,1,0,1,0,0|2,0,0]=4 140 B7R1.1 OCC1COCC1 AK-51698 [0,1,0,1,0,0|2,0,0]=4 141 B7R1.1 OCC1OCCC1 AK106959 [0,1,0,1,0,0|1,0,0]=3 142 B7R1.1 OCC1OCCO1 AK159792 [0,1,0,1,0,0|0,0,0]=2 143 B7R1.1 OCC1OCOC1 AK112875 [0,1,0,1,0,0|2,0,0]=4 144 B7R1.1 OC[C@@H]1NCCC1 AK-44186 [0,1,0,1,0,0|2,0,0]=4 145 B7R1.1 OC[C@H]1COCC1 AK129134 [0,1,0,1,0,0|2,0,0]=4 146 B7R1.1 OC[C@H]1NCCC1 AK-46693 [0,1,0,1,0,0|2,0,0]=4 147 B7R1.2 FC1COC(=O)O1 AK111108 [0,1,0,1,0,0|1,0,1]=4 148 B7R1.2 O=C1OC(C)CC1 AK117314 [0,1,0,1,0,0|1,0,1]=4 149 B7R1.2 O=C1OC[C@@H](C)O1 AK109386 [0,1,0,1,0,0|1,0,1]=4 150 B7R1.2 O=C1OC[C@H](C)O1 AK109427 [0,1,0,1,0,0|1,0,1]=4 151 B7R1.3 CC1CNCCO1 AK100672 [0,1,0,1,0,0|1,0,0]=3 152 B7R1.3 CC1NCCOC1 AK-35119 [0,1,0,1,0,0|1,0,0]=3 153 B7R1.3 C[C@@H]1CNCCC1 AK141528 [0,1,0,1,0,0|2,0,0]=4 154 B7R1.3 C[C@@H]1CNCCO1 AK-59893 [0,1,0,1,0,0|1,0,0]=3 155 B7R1.3 C[C@@H]1NCCOC1 AK-29208 [0,1,0,1,0,0|1,0,0]=3 156 B7R1.3 C[C@@H]1NCCOC1 AK-50492 [0,1,0,1,0,0|1,0,0]=3 157 B7R1.3 C[C@H]1CNCCC1 AK-93998 [0,1,0,1,0,0|2,0,0]=4 158 B7R1.3 C[C@H]1CNCCO1 AK-42092 [0,1,0,1,0,0|1,0,0]=3 159 B7R1.3 C[C@H]1NCCNC1 AK-32235 [0,1,0,1,0,0|2,0,0]=4 160 B7R1.3 C[C@H]1NCCOC1 AK-39747 [0,1,0,1,0,0|1,0,0]=3 161 B7R1.3 C[C@H]1NCCOC1 AK-50489 [0,1,0,1,0,0|1,0,0]=3 162 B7R1.3 N1[C@H](CNCC1)C AK-46798 [0,1,0,1,0,0|2,0,0]=4 163 B7R1.3 N[C@@H]1COCCC1 AK-77753 [0,1,0,1,0,0|2,0,0]=4 164 B7R1.3 N[C@H]1COCCC1 AK-77571 [0,1,0,1,0,0|2,0,0]=4 165 B7R1.3 O1CCCC(C1)O AK-32117 [0,1,0,1,0,0|2,0,0]=4 166 B7R1.3 O=C1OCCOC1 AK117129 [0,1,0,1,0,0|1,0,1]=4 167 B7R1.3 O=S1OCCCO1 AK307879 [0,1,0,1,0,0|2,0,0]=4 168 B7R1.6 CCOC1CNC1 AK-71516 [0,1,0,1,0,0|2,0,0]=4 169 B7R1.6 CCOC1CNC1 AK-92383 [0,1,0,1,0,0|2,0,0]=4 170 B7R1.6 COCC1CNC1 AK-40838 [0,1,0,1,0,0|2,0,0]=4 171 B7R1.10 N[C@H]1C[C@H](OC)C1 AK171868 [0,1,0,1,0,0|1,0,0]=3 172 B7R1.25 C(C1(COC1)C)O AK-27014 [0,1,0,1,0,0|2,0,0]=4 173 B7R1.25 CC1(CBr)COC1 AK-77190 [0,1,0,1,0,0|2,0,0]=4 174 B7R1.25 NCC1(C)COC1 AK-46160 [0,1,0,1,0,0|2,0,0]=4 175 B7R1.25 O=CC1(C)COC1 AK-64338 [0,1,0,1,0,0|2,0,0]=4 176 B7R1.18 C(=O)(C1OCC1)O AK-38212 [0,1,0,1,0,0|2,0,0]=4 177 B7R1.18 C1(CCC1)C(C)O AK-39885 [0,1,0,1,0,0|2,0,0]=4 178 B7R1.14 CC1(C)NCCC1 AK-76555 [0,1,0,1,0,0|2,0,0]=4 179 B7R1.14 CC1(C)SCCN1 AK-33914 [0,1,0,1,0,0|1,1,0]=4 180 B7R1.14 O=S1(OCCO1)=O AK116907 [0,1,0,1,0,0|2,0,0]=4