0 B8R0.9 C=CC(OCC(O)C)=O AK110453 [0,0,0,0,0,0|1,0,2]=3 1 B7R0.3 CCCCC(NN)=O AK114657 [1,0,0,0,0,0|3,0,0]=4 2 B7R0.3 O=C(OC)CCCBr AK-94853 [1,0,0,0,0,0|3,0,0]=4 3 B7R0.3 O=C(OC)CCNC AK-85857 [1,0,0,0,0,0|3,0,0]=4 4 B7R0.6 CC(NNC(C)C)=O AK118752 [1,0,0,0,0,0|2,0,0]=3 5 B7R0.6 C[S+](CCC(O)=O)C AK114711 [1,0,0,0,0,0|3,0,0]=4 6 B7R0.6 O=C(O)CCN(C)C AK-33348 [1,0,0,0,0,0|3,0,0]=4 7 B9R0.23 CC(C)C[C@@H](N)C(OC)=O AK-49948 [0,1,0,0,0,0|2,0,0]=3 8 B9R0.23 CN(CC(C(CC)=O)C)C AK-35427 [0,1,0,0,0,0|2,0,0]=3 9 B9R0.23 ClCC([C@@H](N)CC(C)C)=O AK-89151 [0,1,0,0,0,0|2,0,0]=3 10 B9R0.23 N[C@@H](CC(C)C)C(OC)=O AK-47588 [0,1,0,0,0,0|2,0,0]=3 11 B9R0.42 CC(C(CC(=O)OC)=O)C AK-46521 [0,1,0,0,0,0|2,0,1]=4 12 B9R0.42 CCC(OC(Cl)C(C)C)=O AK-80455 [0,1,0,0,0,0|0,0,0]=1 13 B9R0.48 CC(CCC(OCC)=O)=O AK109266 [0,1,0,0,0,0|2,0,1]=4 14 B9R0.48 CCOC(=O)/C=C/N(C)C AK110935 [0,1,0,0,0,0|2,0,1]=4 15 B9R0.48 CCOC(=O)C=CN(C)C AK-51660 [0,1,0,0,0,0|2,0,1]=4 16 B9R1.10 C1(CCC(CC1)=O)(C)C AK-32039 [0,0,0,1,0,0|1,0,0]=2 17 B9R1.10 CC1(CCC(O)CC1)C AK-32038 [0,0,0,1,0,0|1,0,2]=4 18 B9R1.10 FC1(CCC(CC1)=O)F AK-39536 [0,0,0,1,0,0|3,0,0]=4 19 B9R1.10 O=C1C=CC(C)(C)CC1 AK-49233 [0,0,0,1,0,0|1,0,1]=3 20 B9R1.10 O=C1COC(C)(C)OC1 AK-36260 [0,0,0,1,0,0|3,0,0]=4 21 B9R1.10 O=C1NCC(C)(O)CC1 AK151491 [0,0,0,1,0,0|2,0,0]=3 22 B9R1.35 O=C(C1CCC(O1)=O)O AK154758 [0,0,0,1,0,0|2,0,1]=4 23 B9R1.35 O=C([C@H]1CCC(O1)=O)O AK-39191 [0,0,0,1,0,0|2,0,1]=4 24 B9R1.35 O=C1OC[C@@H](C(C)C)N1 AK-36974 [0,0,0,1,0,0|2,0,0]=3 25 B9R1.35 O=C1OC[C@H](C(C)C)N1 AK-33649 [0,0,0,1,0,0|2,0,0]=3 26 B9R1.49 O=C1NCC(N)CCC1 AK129608 [0,0,0,1,0,0|2,0,0]=3 27 B9R1.49 O=C1NCCN(C)CC1 AK-30047 [0,0,0,1,0,0|3,0,0]=4 28 B9R1.69 O=C1C(C)CN(C)CC1 AK-31130 [0,0,0,1,0,0|2,0,0]=3 29 B9R1.69 O=C1N(C)C[C@@H](C)NC1 AK188522 [0,0,0,1,0,0|3,0,0]=4 30 B9R1.69 O=C1N(C)C[C@H](C)NC1 AK188521 [0,0,0,1,0,0|3,0,0]=4 31 B9R1.82 COC(=O)C1CC(Cl)C1 AK-87277 [0,0,0,1,0,0|3,0,0]=4 32 B9R1.82 O=C(C1CC(O)C1)OC AK-64949 [0,0,0,1,0,0|3,0,0]=4 33 B9R1.82 O=C([C@H]1C[C@@H](N)C1)OC AK129632 [0,0,0,1,0,0|3,0,0]=4 34 B9R1.82 O=C([C@H]1C[C@@H](O)C1)OC AK155438 [0,0,0,1,0,0|3,0,0]=4 35 B9R1.82 O=C([C@H]1C[C@H](O)C1)OC AK137942 [0,0,0,1,0,0|3,0,0]=4 36 B9R1.138 O=C1OCC(C)(C)C1O AK114317 [0,0,0,1,0,0|1,0,0]=2 37 B7R0.2 C[C@@H](N)CC(OC)=O AK175410 [0,0,0,0,1,0|2,0,0]=3 38 B7R0.2 C[C@@H](O)CC(OC)=O AK-54453 [0,0,0,0,1,0|2,0,0]=3 39 B7R0.2 C[C@H](O)CC(OC)=O AK-48318 [0,0,0,0,1,0|2,0,0]=3 40 B7R0.2 N[C@@H](CC(C)C)CO AK-47555 [0,0,0,0,1,0|2,0,1]=4 41 B7R0.2 N[C@H](CC(C)C)CO AK-43973 [0,0,0,0,1,0|2,0,1]=4 42 B7R0.2 O=C(NN)CN(C)C AK-86297 [0,0,0,0,1,0|3,0,0]=4 43 B7R0.2 OCC(OC(C)C)=O AK-48397 [0,0,0,0,1,0|1,0,0]=2 44 B6R0.1 CCCC(NN)=O AK-95909 [2,0,0,0,0,0|2,0,0]=4 45 B6R0.1 O=C(NCC)CN AK-65785 [2,0,0,0,0,0|2,0,0]=4 46 B6R0.1 O=C(OC)CCBr AK-91613 [2,0,0,0,0,0|2,0,0]=4 47 B6R0.1 O=C(OC)CCN AK-46776 [2,0,0,0,0,0|2,0,0]=4 48 B6R0.1 O=C(OC)CCO AK-83355 [2,0,0,0,0,0|2,0,0]=4 49 B6R0.1 O=C(OC)CNC AK-58375 [2,0,0,0,0,0|2,0,0]=4 50 B6R0.1 O=C(OC)OCC AK397345 [2,0,0,0,0,0|1,0,0]=3 51 B6R0.1 O=C(OCC)CO AK-98662 [2,0,0,0,0,0|1,0,0]=3 52 B6R0.4 CC(C)OCCBr AK110255 [2,0,0,0,0,0|1,0,1]=4 53 B6R0.4 CC(CCCCl)=O AK-48368 [2,0,0,0,0,0|2,0,0]=4 54 B6R0.4 CC(OCCBr)=O AK165045 [2,0,0,0,0,0|1,0,0]=3 55 B6R0.4 CCCCC([O-])=O AK163205 [2,0,0,0,0,0|2,0,0]=4 56 B6R0.4 NC(OCCC)=O AK116320 [2,0,0,0,0,0|1,0,0]=3 57 B8R0.1 CCOC(=O)CCCI AK102411 [1,1,0,0,0,0|2,0,0]=4 58 B8R0.1 CCOC(=O)CCCN AK-47111 [1,1,0,0,0,0|2,0,0]=4 59 B8R0.1 O=C(OCC)CCCBr AK-41609 [1,1,0,0,0,0|2,0,0]=4 60 B8R0.3 CCC(C(OCC)=O)=O AK-75904 [1,1,0,0,0,0|2,0,0]=4 61 B8R0.6 C(Cl)C(=O)NCCCC AK-59895 [1,1,0,0,0,0|2,0,0]=4 62 B8R0.6 O=C(OC)CCCCBr AK-88540 [1,1,0,0,0,0|2,0,0]=4 63 B8R0.6 O=C(OC)CCCCN AK112995 [1,1,0,0,0,0|2,0,0]=4 64 B8R0.6 O=C(OC)CCCOC AK151485 [1,1,0,0,0,0|2,0,0]=4 65 B8R0.6 O=C(OC)COCCCl AK-44958 [1,1,0,0,0,0|2,0,0]=4 66 B8R0.8 C[C@H](N)C(CCCC)=O AK-49433 [1,1,0,0,0,0|1,0,0]=3 67 B8R0.19 CCC(CC(CC)=O)=O AK-88511 [1,1,0,0,0,0|1,0,1]=4 68 B8R0.19 CC[C@H](N)CC(OC)=O AK608037 [1,1,0,0,0,0|2,0,0]=4 69 B8R0.23 C(C(C(O)=O)N)C(C)C AK-47516 [1,1,0,0,0,0|2,0,0]=4 70 B8R0.23 CC(C)C(N)CC(O)=O AK124272 [1,1,0,0,0,0|2,0,0]=4 71 B8R0.23 CC(C)C[C@@H](O)C(O)=O AK-90931 [1,1,0,0,0,0|2,0,0]=4 72 B8R0.23 CC(C)C[C@H](Br)C(O)=O AK549141 [1,1,0,0,0,0|2,0,0]=4 73 B8R0.23 CC(C)C[C@H](N)C(O)=O AK-81271 [1,1,0,0,0,0|2,0,0]=4 74 B8R0.23 CC(C)C[C@H](O)C(O)=O AK-58745 [1,1,0,0,0,0|2,0,0]=4 75 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK-86154 [1,1,0,0,0,0|2,0,0]=4 76 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK162605 [1,1,0,0,0,0|2,0,0]=4 77 B8R0.23 CC(C)[C@H](N)CC(O)=O AK-45075 [1,1,0,0,0,0|2,0,0]=4 78 B8R0.23 CC(C)[C@H](N)CC(O)=O AK115403 [1,1,0,0,0,0|2,0,0]=4 79 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK-81270 [1,1,0,0,0,0|2,0,0]=4 80 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK325911 [1,1,0,0,0,0|2,0,0]=4 81 B8R0.23 N[C@H](CC(C)C)C(O)=O AK-49689 [1,1,0,0,0,0|2,0,0]=4 82 B8R0.2 CC(C(C(OC)=O)N)C AK-41529 [0,1,0,0,1,0|1,0,0]=3 83 B8R0.2 CC(C)C(N)C(OC)=O AK133088 [0,1,0,0,1,0|1,0,0]=3 84 B8R0.2 CC(C)[C@H](O)C(OC)=O AK146226 [0,1,0,0,1,0|1,0,0]=3 85 B8R0.2 CC(O)C(N)C(OC)=O AK-77084 [0,1,0,0,1,0|2,0,0]=4 86 B8R0.2 C[C@@H](O)[C@@H](N)C(OC)=O AK162652 [0,1,0,0,1,0|2,0,0]=4 87 B8R0.2 C[C@H](O)[C@H](N)C(OC)=O AK-90375 [0,1,0,0,1,0|2,0,0]=4 88 B8R0.2 N[C@@H](C(C)C)C(OC)=O AK-47574 [0,1,0,0,1,0|1,0,0]=3 89 B8R0.2 N[C@@H]([C@H](O)C)C(OC)=O AK-49761 [0,1,0,0,1,0|2,0,0]=4 90 B8R0.24 CC(C)(C)OC(=O)CN AK-84881 [0,1,0,0,1,0|1,0,0]=3 91 B8R0.24 CC(C)(C)OC(=O)CO AK-77037 [0,1,0,0,1,0|1,0,0]=3 92 B8R0.24 CC(OC(NN)=O)(C)C AK-47385 [0,1,0,0,1,0|2,0,0]=4 93 B8R0.24 CC(OC(NO)=O)(C)C AK-47671 [0,1,0,0,1,0|2,0,0]=4 94 B8R0.24 O=C(OC(C)(C)C)CI AK130198 [0,1,0,0,1,0|1,0,0]=3 95 B8R0.24 O=C(OC(C)(C)C)CN AK-46074 [0,1,0,0,1,0|1,0,0]=3 96 B8R0.24 O=C(OC(C)(C)C)NC AK-77399 [0,1,0,0,1,0|1,0,0]=3 97 B10R0.44 CC(C)CC(CC(OC)=O)=O AK153459 [0,1,0,0,0,1|2,0,0]=4 98 B10R0.32 CC(C)CC(N)C(OCC)=O AK153054 [0,2,0,0,0,0|1,0,0]=3 99 B10R0.32 [C@H](N)(CC(C)C)C(=O)OCC AK-49643 [0,2,0,0,0,0|1,0,0]=3 100 B10R0.26 C(=O)(CC(=O)C(C)C)OCC AK-73120 [0,2,0,0,0,0|1,0,1]=4 101 B8R1.1 O=C1NC(CO)CC1 AK114000 [1,0,0,1,0,0|2,0,0]=4 102 B8R1.1 O=C1N[C@@H](CBr)CC1 AK-45071 [1,0,0,1,0,0|2,0,0]=4 103 B8R1.1 O=C1N[C@H](CBr)CC1 AK-45147 [1,0,0,1,0,0|2,0,0]=4 104 B8R1.1 O=C1O[C@H](CCl)CN1 AK110469 [1,0,0,1,0,0|2,0,0]=4 105 B8R1.1 OC[C@@H]1CCC(=O)N1 AK-25498 [1,0,0,1,0,0|2,0,0]=4 106 B8R1.1 OC[C@H]1CCC(=O)N1 AK-26242 [1,0,0,1,0,0|2,0,0]=4 107 B8R1.3 CN1CCC(=O)CC1 AK-39177 [1,0,0,1,0,0|2,0,0]=4 108 B8R1.3 O=C1CCC(N)CC1 AK-46313 [1,0,0,1,0,0|2,0,0]=4 109 B8R1.3 O=C1NCC(N)CC1 AK132996 [1,0,0,1,0,0|2,0,0]=4 110 B8R1.3 O=C1NCC(O)CC1 AK-54796 [1,0,0,1,0,0|2,0,0]=4 111 B8R1.3 O=C1NC[C@@H](N)CC1 AK121888 [1,0,0,1,0,0|2,0,0]=4 112 B8R1.3 O=C1NC[C@@H](O)CC1 AK-76841 [1,0,0,1,0,0|2,0,0]=4 113 B8R1.3 OC1CCC(=O)CC1 AK-46440 [1,0,0,1,0,0|2,0,0]=4 114 B8R1.5 FC1CCCCC1=O AK-79364 [1,0,0,1,0,0|2,0,0]=4 115 B8R1.5 NC1CCCCC1=O AK110393 [1,0,0,1,0,0|2,0,0]=4 116 B8R1.5 NC1CCCNC1=O AK-32522 [1,0,0,1,0,0|2,0,0]=4 117 B8R1.5 O=C1C(C)CNCC1 AK-35717 [1,0,0,1,0,0|2,0,0]=4 118 B8R1.5 O=C1C(C)CNCC1 AK-44679 [1,0,0,1,0,0|2,0,0]=4 119 B8R1.5 O=C1NCCCC1N AK-58866 [1,0,0,1,0,0|2,0,0]=4 120 B8R1.5 O=C1NCCCC1O AK-25552 [1,0,0,1,0,0|2,0,0]=4 121 B8R1.5 O=C1NCCC[C@@H]1N AK-34760 [1,0,0,1,0,0|2,0,0]=4 122 B8R1.5 O=C1NCCN[C@@H]1C AK102951 [1,0,0,1,0,0|2,0,0]=4 123 B8R1.22 C=C1OCCCCO1 AK154780 [1,0,0,1,0,0|2,0,0]=4 124 B8R1.22 N1CCCC(CC1)=O AK-26041 [1,0,0,1,0,0|2,0,0]=4 125 B8R1.22 O=C1C=CCCCC1 AK-88461 [1,0,0,1,0,0|1,0,1]=4 126 B8R1.22 O=C1CNCCCN1 AK-94980 [1,0,0,1,0,0|2,0,0]=4 127 B8R1.22 O=C1NCCNCC1 AK-25582 [1,0,0,1,0,0|2,0,0]=4 128 B8R1.22 O=C1NCCOCC1 AK158455 [1,0,0,1,0,0|2,0,0]=4 129 B8R1.22 O=C1OCCCCC1 AK164169 [1,0,0,1,0,0|0,0,0]=2 130 B8R1.40 O=C(NC1CC1)CCl AK115237 [1,0,0,1,0,0|2,0,0]=4 131 B8R1.50 O=C1OC[C@@H](O)[C@H]1O AK158528 [1,0,0,1,0,0|2,0,0]=4 132 B8R1.4 CC1COCC(C)N1 AK138217 [1,0,0,1,0,0|1,0,1]=4 133 B8R1.4 C[C@@H]1COC[C@@H](C)N1 AK147246 [1,0,0,1,0,0|1,0,1]=4 134 B8R1.72 CC1(C)CCNCC1 AK116331 [1,0,0,1,0,0|2,0,0]=4 135 B8R1.72 CC1(C)NCCOC1 AK-88532 [1,0,0,1,0,0|1,0,1]=4 136 B8R1.23 CC(N1CC(O)C1)=O AK-40495 [1,0,0,1,0,0|2,0,0]=4 137 B8R1.51 CC1(C)CCC(=O)N1 AK-90081 [1,0,0,1,0,0|2,0,0]=4 138 B8R1.51 O=C1NCC(C)(C)C1 AK118621 [1,0,0,1,0,0|1,0,0]=3 139 B8R1.51 O=C1OC(C)(C)CC1 AK-44637 [1,0,0,1,0,0|2,0,0]=4 140 B8R1.77 CC1(C)CC1C(O)=O AK-36306 [1,0,0,1,0,0|2,0,0]=4 141 B8R1.77 O=C([C@@H]1C(C)(C)C1)O AK-87982 [1,0,0,1,0,0|2,0,0]=4 142 B8R1.18 O=C1C(C)CC(O1)=O AK113612 [0,0,0,1,1,0|1,0,1]=4 143 B10R1.13 CN(C)C1CCC(=O)CC1 AK-44354 [0,0,0,1,0,1|2,0,0]=4 144 B10R1.473 O=C1CC[N+](C)(CC)CC1 AK126848 [0,1,0,1,0,0|2,0,0]=4 145 B10R1.138 [C@H]1(OC1)COC(=O)CCC AK-73004 [0,1,0,1,0,0|1,0,0]=3 146 B10R1.140 O=C(C1CC(O)C1)OCC AK-51687 [0,1,0,1,0,0|2,0,0]=4 147 B10R1.140 O=C([C@H]1C[C@@H](N)C1)OCC AK132734 [0,1,0,1,0,0|2,0,0]=4 148 B10R2.178 O=C1C2CC(CC2)CN1 AK311924 [0,0,0,2,0,0|1,0,0]=3 149 B10R2.14 O=C1NCC(C2CC2)C1 AK-77637 [0,0,0,2,0,0|2,0,0]=4 150 B6R0.2 C(C(=O)O)N(C)C AK-41194 [1,0,0,0,1,0|2,0,0]=4 151 B6R0.2 CC(NC(C)C)=O AK-86542 [1,0,0,0,1,0|1,0,0]=3 152 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [1,0,0,0,1,0|2,0,0]=4 153 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [1,0,0,0,1,0|2,0,0]=4 154 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [1,0,0,0,1,0|2,0,0]=4 155 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [1,0,0,0,1,0|2,0,0]=4 156 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [1,0,0,0,1,0|2,0,0]=4 157 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [1,0,0,0,1,0|2,0,0]=4 158 B6R0.2 NC(C)CC(C)C AK205814 [1,0,0,0,1,0|1,0,1]=4 159 B6R0.2 O=C([O-])C[S+](C)C AK543883 [1,0,0,0,1,0|2,0,0]=4 160 B6R0.3 CC(N)C(OC)=O AK-48822 [0,0,0,0,2,0|2,0,0]=4 161 B6R0.3 CCC(N(C)C)=O AK105976 [0,0,0,0,2,0|1,0,0]=3 162 B6R0.3 C[C@H](N)C(NC)=O AK-90374 [0,0,0,0,2,0|2,0,0]=4 163 B6R0.3 N[C@@H](C)C(OC)=O AK-46616 [0,0,0,0,2,0|2,0,0]=4 164 B6R0.3 N[C@H](C)C(OC)=O AK-49396 [0,0,0,0,2,0|2,0,0]=4 165 B6R0.3 O=C(N(C)C)CN AK-33842 [0,0,0,0,2,0|2,0,0]=4 166 B6R0.3 O=C(N(C)C)CN AK-39204 [0,0,0,0,2,0|2,0,0]=4