0 B8R0.28 CC(OCOC(C)=O)=O AK112071 [0,0,0,0,0,0|2,0,1]=3 1 B8R0.28 O=C(O)CCCN(C)C AK-50053 [0,0,0,0,0,0|3,0,0]=3 2 B8R0.28 O=C(O)\C=C\CN(C)C AK-44120 [0,0,0,0,0,0|3,0,1]=4 3 B8R0.28 O=C(O)\C=C\CN(C)C AK164346 [0,0,0,0,0,0|3,0,1]=4 4 B7R0.4 CC(OCCCCl)=O AK167628 [1,0,0,0,0,0|1,0,0]=2 5 B7R0.4 COCCCC(O)=O AK-76729 [1,0,0,0,0,0|3,0,0]=4 6 B7R0.4 NC(OCCCC)=O AK116656 [1,0,0,0,0,0|1,0,0]=2 7 B7R0.4 O=C(O)CCCCBr AK113954 [1,0,0,0,0,0|3,0,0]=4 8 B7R0.4 O=C(O)CCCCCl AK139351 [1,0,0,0,0,0|3,0,0]=4 9 B7R0.4 O=C(O)CCCCO AK198817 [1,0,0,0,0,0|3,0,0]=4 10 B9R0.1 C=C(C)CCCC(OC)=O AK550726 [0,1,0,0,0,0|1,0,2]=4 11 B9R0.7 O=C(O)[C@@H](N)COC(C)=O AK124368 [0,1,0,0,0,0|2,0,1]=4 12 B9R0.7 [C@H](N)(CCC(C)C)C(O)=O AK-34655 [0,1,0,0,0,0|2,0,0]=3 13 B9R0.53 CC(C)CC(N)CC(O)=O AK-34862 [0,1,0,0,0,0|2,0,0]=3 14 B9R0.53 CC(C)CC(O)CC(C)C AK114199 [0,1,0,0,0,0|2,0,1]=4 15 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-44602 [0,1,0,0,0,0|2,0,0]=3 16 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-89143 [0,1,0,0,0,0|2,0,0]=3 17 B9R0.56 CC(=O)SCC[N+](C)(C)C AK-47972 [0,1,0,0,0,0|1,1,0]=3 18 B9R0.56 C[N+](C)(C)CCOC(C)=O AK307467 [0,1,0,0,0,0|1,0,0]=2 19 B9R1.35 CC(N1CC(N)CC1)=O AK148501 [0,0,0,1,0,0|2,0,0]=3 20 B9R1.35 CC(N1CC(O)CC1)=O AK-83647 [0,0,0,1,0,0|2,0,0]=3 21 B9R1.35 CC(N1C[C@H](N)CC1)=O AK144251 [0,0,0,1,0,0|2,0,0]=3 22 B9R1.35 N1(CC(C(=O)O)CC1)C AK-27826 [0,0,0,1,0,0|3,0,0]=4 23 B9R1.35 O=C(C1CC(N)CC1)O AK-95492 [0,0,0,1,0,0|3,0,0]=4 24 B9R1.35 O=C([C@H]1C[C@@H](N)CC1)O AK159207 [0,0,0,1,0,0|3,0,0]=4 25 B9R1.35 O=C([C@H]1C[C@H](N)CC1)O AK163486 [0,0,0,1,0,0|3,0,0]=4 26 B9R1.35 O=C1CN(C(C)=O)CC1 AK159618 [0,0,0,1,0,0|2,0,1]=4 27 B9R1.35 O=C1OC[C@@H](C(C)C)N1 AK-36974 [0,0,0,1,0,0|1,0,0]=2 28 B9R1.35 O=C1OC[C@H](C(C)C)N1 AK-33649 [0,0,0,1,0,0|1,0,0]=2 29 B9R1.49 O=C1NCC(N)CCC1 AK129608 [0,0,0,1,0,0|3,0,0]=4 30 B9R1.49 O=C1NCCN(C)CC1 AK-30047 [0,0,0,1,0,0|2,0,0]=3 31 B9R1.53 CC(OC1CC(C1)=O)=O AK118872 [0,0,0,1,0,0|1,0,1]=3 32 B9R1.53 CC(OC1NC(C1)=O)=O AK-34520 [0,0,0,1,0,0|2,0,1]=4 33 B9R1.66 O=C1CC(C)(C)CCC1 AK-77355 [0,0,0,1,0,0|1,0,0]=2 34 B9R1.66 O=C1CC(C)(C)NCC1 AK158739 [0,0,0,1,0,0|2,0,0]=3 35 B9R1.66 O=C1CC(C)(C)OCC1 AK-25320 [0,0,0,1,0,0|2,0,0]=3 36 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [0,0,0,0,1,0|2,0,1]=4 37 B7R0.6 CC(NNC(C)C)=O AK118752 [0,0,0,0,1,0|2,0,0]=3 38 B7R0.6 C[S+](CCC(O)=O)C AK114711 [0,0,0,0,1,0|2,0,0]=3 39 B7R0.6 O=C(O)CCN(C)C AK-33348 [0,0,0,0,1,0|2,0,0]=3 40 B6R0.4 CC(CCCCl)=O AK-48368 [2,0,0,0,0,0|1,0,0]=3 41 B6R0.4 CC(OCCBr)=O AK165045 [2,0,0,0,0,0|1,0,0]=3 42 B6R0.4 CCCCC([O-])=O AK163205 [2,0,0,0,0,0|1,0,0]=3 43 B6R0.4 CN(CCNC)C AK-64867 [2,0,0,0,0,0|2,0,0]=4 44 B6R0.4 NC(OCCC)=O AK116320 [2,0,0,0,0,0|1,0,0]=3 45 B6R0.4 O=C(O)CCCCl AK113749 [2,0,0,0,0,0|2,0,0]=4 46 B6R0.4 O=C(O)CCCN AK-43987 [2,0,0,0,0,0|2,0,0]=4 47 B6R0.4 O=C(O)CCNC AK155866 [2,0,0,0,0,0|2,0,0]=4 48 B6R0.4 O=C(O)CCOC AK-88477 [2,0,0,0,0,0|2,0,0]=4 49 B6R0.6 C\C=C\CCCO AK-46431 [2,0,0,0,0,0|2,0,0]=4 50 B6R0.6 ClCCCCC=O AK110863 [2,0,0,0,0,0|2,0,0]=4 51 B6R0.6 O=CCCCCO AK-40206 [2,0,0,0,0,0|2,0,0]=4 52 B8R0.5 CCC[C@H](N)CC(O)=O AK131282 [1,1,0,0,0,0|2,0,0]=4 53 B8R0.6 C(Cl)C(=O)NCCCC AK-59895 [1,1,0,0,0,0|1,0,0]=3 54 B8R0.6 C=CC(CCCCC)=O AK164478 [1,1,0,0,0,0|1,0,1]=4 55 B8R0.6 O=C(OC)CCCCBr AK-88540 [1,1,0,0,0,0|2,0,0]=4 56 B8R0.6 O=C(OC)CCCCN AK112995 [1,1,0,0,0,0|2,0,0]=4 57 B8R0.6 O=C(OC)CCCOC AK151485 [1,1,0,0,0,0|2,0,0]=4 58 B8R0.7 O=C(O)CCCCCBr AK-35122 [1,1,0,0,0,0|2,0,0]=4 59 B8R0.7 O=C(O)CCCCCN AK144762 [1,1,0,0,0,0|2,0,0]=4 60 B8R0.7 O=C(O)CCCCCO AK-41893 [1,1,0,0,0,0|2,0,0]=4 61 B8R0.7 O=C(O)COCCOC AK-33517 [1,1,0,0,0,0|2,0,0]=4 62 B8R0.7 O=C([O-])CCCCCO AK142914 [1,1,0,0,0,0|2,0,0]=4 63 B8R0.7 OC(=O)CCCCCCl AK-48239 [1,1,0,0,0,0|2,0,0]=4 64 B8R0.8 CCCC[C@@H](N)C(O)=O AK-76426 [1,1,0,0,0,0|2,0,0]=4 65 B8R0.8 CCCC[C@H](N)C(N)=O AK170163 [1,1,0,0,0,0|2,0,0]=4 66 B8R0.8 N[C@@H](CCCC)C(O)=O AK-49687 [1,1,0,0,0,0|2,0,0]=4 67 B8R0.21 CC(C)(S)CCOC=O AK297149 [1,1,0,0,0,0|0,0,0]=2 68 B8R0.21 CS(=O)(OCCCC)=O AK114028 [1,1,0,0,0,0|1,0,0]=3 69 B8R0.23 C(C(C(O)=O)N)C(C)C AK-47516 [0,1,0,0,1,0|1,0,0]=3 70 B8R0.23 CC(C)C(N)CC(O)=O AK124272 [0,1,0,0,1,0|1,0,0]=3 71 B8R0.23 CC(C)C[C@@H](O)C(O)=O AK-90931 [0,1,0,0,1,0|1,0,0]=3 72 B8R0.23 CC(C)C[C@H](Br)C(O)=O AK549141 [0,1,0,0,1,0|1,0,0]=3 73 B8R0.23 CC(C)C[C@H](N)C(O)=O AK-81271 [0,1,0,0,1,0|1,0,0]=3 74 B8R0.23 CC(C)C[C@H](O)C(O)=O AK-58745 [0,1,0,0,1,0|1,0,0]=3 75 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK-86154 [0,1,0,0,1,0|1,0,0]=3 76 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK162605 [0,1,0,0,1,0|1,0,0]=3 77 B8R0.23 CC(C)[C@H](N)CC(O)=O AK-45075 [0,1,0,0,1,0|1,0,0]=3 78 B8R0.23 CC(C)[C@H](N)CC(O)=O AK115403 [0,1,0,0,1,0|1,0,0]=3 79 B8R0.23 CC(CC(N(C)C)=O)=O AK129044 [0,1,0,0,1,0|1,0,1]=4 80 B8R0.23 C[C@@H](O)[C@H](N)CC(O)=O AK-23909 [0,1,0,0,1,0|2,0,0]=4 81 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK-81270 [0,1,0,0,1,0|1,0,0]=3 82 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK325911 [0,1,0,0,1,0|1,0,0]=3 83 B8R0.23 N[C@H](CC(C)C)C(O)=O AK-49689 [0,1,0,0,1,0|1,0,0]=3 84 B8R0.29 CC(C)(C)OCC(O)=O AK-57788 [0,1,0,0,1,0|2,0,0]=4 85 B8R0.29 O=C(O)CNC(C)(C)C AK-75739 [0,1,0,0,1,0|2,0,0]=4 86 B10R0.44 CC(C)CC(CC(OC)=O)=O AK153459 [0,2,0,0,0,0|1,0,1]=4 87 B8R1.1 O=C1OC[C@H](CI)N1 AK131031 [1,0,0,1,0,0|2,0,0]=4 88 B8R1.4 CN1CCOC(=O)C1 AK-33826 [1,0,0,1,0,0|1,0,0]=3 89 B8R1.4 NC1CCNC(C1)=O AK-26117 [1,0,0,1,0,0|2,0,0]=4 90 B8R1.4 O=C1CC(C)NCC1 AK-45778 [1,0,0,1,0,0|2,0,0]=4 91 B8R1.4 O=C1NCCC(O)C1 AK-27778 [1,0,0,1,0,0|2,0,0]=4 92 B8R1.4 O=C1NCCN(C)C1 AK-77137 [1,0,0,1,0,0|2,0,0]=4 93 B8R1.4 O=C1NCC[C@H](O)C1 AK-86160 [1,0,0,1,0,0|2,0,0]=4 94 B8R1.7 O=C(C1CCCC1)O AK-39169 [1,0,0,1,0,0|2,0,0]=4 95 B8R1.22 C=C1OCCCCO1 AK154780 [1,0,0,1,0,0|0,0,2]=4 96 B8R1.22 N1CCCC(CC1)=O AK-26041 [1,0,0,1,0,0|2,0,0]=4 97 B8R1.22 O=C1C=CCCCC1 AK-88461 [1,0,0,1,0,0|1,0,1]=4 98 B8R1.22 O=C1CNCCCN1 AK-94980 [1,0,0,1,0,0|2,0,0]=4 99 B8R1.22 O=C1NCCNCC1 AK-25582 [1,0,0,1,0,0|2,0,0]=4 100 B8R1.22 O=C1NCCOCC1 AK158455 [1,0,0,1,0,0|2,0,0]=4 101 B8R1.22 O=C1OCCCCC1 AK164169 [1,0,0,1,0,0|0,0,0]=2 102 B8R1.34 CC(OC1CNC1)=O AK-71497 [1,0,0,1,0,0|1,0,0]=3 103 B8R1.34 CC(OC1CNC1)=O AK208566 [1,0,0,1,0,0|1,0,0]=3 104 B8R1.34 O=C(O)CC1CCC1 AK-76669 [1,0,0,1,0,0|2,0,0]=4 105 B8R1.72 CC1(C)CCNCC1 AK116331 [1,0,0,1,0,0|1,0,1]=4 106 B8R1.72 CC1(CCOCC1)O AK-31507 [1,0,0,1,0,0|1,0,1]=4 107 B8R1.72 NC1(C)CCOCC1 AK-31509 [1,0,0,1,0,0|1,0,1]=4 108 B8R1.72 O=S1(CCCCO1)=O AK-49451 [1,0,0,1,0,0|2,0,0]=4 109 B8R1.3 CN1CCC(=O)CC1 AK-39177 [0,0,0,1,1,0|1,0,0]=3 110 B8R1.3 N[C@H]1CC[C@@H](C)CC1 AK139194 [0,0,0,1,1,0|1,0,1]=4 111 B8R1.3 N[C@H]1CC[C@H](C)CC1 AK114539 [0,0,0,1,1,0|1,0,1]=4 112 B8R1.3 O=C1CCC(=O)CC1 AK-47423 [0,0,0,1,1,0|1,0,1]=4 113 B8R1.3 O=C1CCC(N)CC1 AK-46313 [0,0,0,1,1,0|1,0,0]=3 114 B8R1.3 O=C1NCC(N)CC1 AK132996 [0,0,0,1,1,0|2,0,0]=4 115 B8R1.3 O=C1NCC(O)CC1 AK-54796 [0,0,0,1,1,0|2,0,0]=4 116 B8R1.3 O=C1NC[C@@H](N)CC1 AK121888 [0,0,0,1,1,0|2,0,0]=4 117 B8R1.3 O=C1NC[C@@H](O)CC1 AK-76841 [0,0,0,1,1,0|2,0,0]=4 118 B8R1.3 OC1CCC(=O)CC1 AK-46440 [0,0,0,1,1,0|1,0,0]=3 119 B8R1.23 CC(N1CC(O)C1)=O AK-40495 [0,0,0,1,1,0|2,0,0]=4 120 B8R1.23 O=C(C1CC(O)C1)O AK-51692 [0,0,0,1,1,0|2,0,0]=4 121 B8R1.23 O=C(C1CN(C)C1)O AK-67585 [0,0,0,1,1,0|2,0,0]=4 122 B8R1.23 O=C([C@H]1C[C@@H](N)C1)O AK-29496 [0,0,0,1,1,0|2,0,0]=4 123 B8R1.23 O=C([C@H]1C[C@@H](O)C1)O AK-67699 [0,0,0,1,1,0|2,0,0]=4 124 B8R1.23 O=C([C@H]1C[C@H](O)C1)O AK129703 [0,0,0,1,1,0|2,0,0]=4 125 B8R1.51 CC1(C)CCC(=O)N1 AK-90081 [0,0,0,1,1,0|1,0,0]=3 126 B8R1.51 O=C1NCC(C)(C)C1 AK118621 [0,0,0,1,1,0|1,0,0]=3 127 B8R1.51 O=C1OC(C)(C)CC1 AK-44637 [0,0,0,1,1,0|1,0,0]=3 128 B8R1.77 CC1(C)CC1C(O)=O AK-36306 [0,0,0,1,1,0|1,0,0]=3 129 B8R1.77 O=C([C@@H]1C(C)(C)C1)O AK-87982 [0,0,0,1,1,0|1,0,0]=3 130 B10R1.113 C[C@@H]1CCN[C@H](C1)C(=O)O AK-40828 [0,0,0,1,0,1|2,0,0]=4 131 B10R1.128 O=C(C1CNCC1(C)C)O AK-29958 [0,0,0,1,0,1|2,0,0]=4 132 B10R1.13 CC(N1CCC(N)CC1)=O AK109930 [0,1,0,1,0,0|2,0,0]=4 133 B10R1.13 CC1=CCC(C(C)=O)CC1 AK-49974 [0,1,0,1,0,0|1,0,1]=4 134 B10R1.13 CN(C)C1CCC(=O)CC1 AK-44354 [0,1,0,1,0,0|2,0,0]=4 135 B10R1.13 CN1CCN(C(C)=O)CC1 AK-26172 [0,1,0,1,0,0|2,0,0]=4 136 B10R1.13 C[C@H]1CC[C@@H](CC1)C(O)=O AK-45247 [0,1,0,1,0,0|2,0,0]=4 137 B10R1.13 O=C(C1CCC(C)CC1)O AK164489 [0,1,0,1,0,0|2,0,0]=4 138 B10R1.14 O=C(C1CC(N)CC1)OC AK144646 [0,1,0,1,0,0|2,0,0]=4 139 B10R1.14 O=C([C@@H]1C[C@@H](N)CC1)OC AK173650 [0,1,0,1,0,0|2,0,0]=4 140 B10R1.14 O=C([C@@H]1C[C@H](N)CC1)OC AK185405 [0,1,0,1,0,0|2,0,0]=4 141 B10R1.350 O=C(O)CCCC1(C)CC1 AK137230 [0,1,0,1,0,0|2,0,0]=4 142 B10R1.329 CC1(C)CC(=O)NC(=O)C1 AK-80204 [0,1,0,1,0,0|1,0,1]=4 143 B10R1.329 O=C1CC(C)(C)CC(C)C1 AK122426 [0,1,0,1,0,0|1,0,0]=3 144 B10R1.329 O=C1CC(CC(C)(C)C1)=O AK-33057 [0,1,0,1,0,0|1,0,1]=4 145 B10R2.14 O=C1NCC(C2CC2)C1 AK-77637 [0,0,0,2,0,0|1,0,0]=3 146 B10R2.178 O=C1C2CC(CC2)CN1 AK311924 [0,0,0,2,0,0|2,0,0]=4 147 B10R2.534 O=C1CCCC2(N1)CC2 AK205259 [0,0,0,2,0,0|2,0,0]=4 148 B6R0.2 C(C(=O)O)N(C)C AK-41194 [0,0,0,0,2,0|2,0,0]=4 149 B6R0.2 CC(NC(C)C)=O AK-86542 [0,0,0,0,2,0|1,0,0]=3 150 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [0,0,0,0,2,0|2,0,0]=4 151 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [0,0,0,0,2,0|2,0,0]=4 152 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [0,0,0,0,2,0|2,0,0]=4 153 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [0,0,0,0,2,0|2,0,0]=4 154 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [0,0,0,0,2,0|2,0,0]=4 155 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [0,0,0,0,2,0|2,0,0]=4 156 B6R0.2 NC(C)CC(C)C AK205814 [0,0,0,0,2,0|1,0,1]=4 157 B6R0.2 O=C([O-])C[S+](C)C AK543883 [0,0,0,0,2,0|2,0,0]=4