0 B9R0.1 C=C(C)CCCC(OC)=O AK550726 [0,0,0,0,0,0|2,0,2]=4 1 B8R0.6 C(Cl)C(=O)NCCCC AK-59895 [1,0,0,0,0,0|2,0,0]=3 2 B8R0.6 C=CC(CCCCC)=O AK164478 [1,0,0,0,0,0|1,0,2]=4 3 B8R0.6 O=C(OC)CCCCBr AK-88540 [1,0,0,0,0,0|3,0,0]=4 4 B8R0.6 O=C(OC)CCCCN AK112995 [1,0,0,0,0,0|3,0,0]=4 5 B8R0.6 O=C(OC)CCCOC AK151485 [1,0,0,0,0,0|3,0,0]=4 6 B8R0.7 CC(O)CCCCCC AK113715 [1,0,0,0,0,0|2,0,1]=4 7 B8R0.7 C[C@@H](O)CCCCCC AK115983 [1,0,0,0,0,0|2,0,1]=4 8 B8R0.28 CC(OCOC(C)=O)=O AK112071 [1,0,0,0,0,0|2,0,1]=4 9 B8R0.28 O=C(O)CCCN(C)C AK-50053 [1,0,0,0,0,0|3,0,0]=4 10 B10R0.3 CCOC(=O)CCCC(C)=C AK103346 [0,1,0,0,0,0|1,0,2]=4 11 B10R0.44 CC(C)CC(CC(OC)=O)=O AK153459 [0,1,0,0,0,0|2,0,1]=4 12 B10R0.65 CCC(O)(C)CCCC(C)C AK-81962 [0,1,0,0,0,0|1,0,2]=4 13 B10R1.13 CN(C)C1CCC(=O)CC1 AK-44354 [0,0,0,1,0,0|2,0,0]=3 14 B10R1.14 O=C(C1CC(N)CC1)OC AK144646 [0,0,0,1,0,0|3,0,0]=4 15 B10R1.14 O=C([C@@H]1C[C@@H](N)CC1)OC AK173650 [0,0,0,1,0,0|3,0,0]=4 16 B10R1.14 O=C([C@@H]1C[C@H](N)CC1)OC AK185405 [0,0,0,1,0,0|3,0,0]=4 17 B8R0.9 C=CC(OCC(O)C)=O AK110453 [0,0,0,0,1,0|1,0,2]=4 18 B7R0.3 CCCCC(NN)=O AK114657 [2,0,0,0,0,0|2,0,0]=4 19 B7R0.3 O=C(OC)CCCBr AK-94853 [2,0,0,0,0,0|2,0,0]=4 20 B7R0.3 O=C(OC)CCNC AK-85857 [2,0,0,0,0,0|2,0,0]=4 21 B7R0.4 CC(OCCCCl)=O AK167628 [2,0,0,0,0,0|1,0,0]=3 22 B7R0.4 NC(OCCCC)=O AK116656 [2,0,0,0,0,0|1,0,0]=3 23 B9R0.5 C(C(OCC)=O)CCCBr AK-46515 [1,1,0,0,0,0|2,0,0]=4 24 B9R0.5 NCCCCC(=O)OCC AK-41723 [1,1,0,0,0,0|2,0,0]=4 25 B9R0.5 O=C(OCCCC)CC#N AK109261 [1,1,0,0,0,0|0,0,1]=3 26 B9R0.46 O=C(OC)CCCCCBr AK113951 [1,1,0,0,0,0|2,0,0]=4 27 B9R0.46 O=C(OC)CCCCCN AK-47079 [1,1,0,0,0,0|2,0,0]=4 28 B9R0.47 C[C@H](N)C(OCCCC)=O AK-76562 [1,1,0,0,0,0|0,0,0]=2 29 B9R0.7 [C@H](N)(CCC(C)C)C(O)=O AK-34655 [1,1,0,0,0,0|2,0,0]=4 30 B9R0.53 CC(C)CC(N)CC(O)=O AK-34862 [1,1,0,0,0,0|2,0,0]=4 31 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-44602 [1,1,0,0,0,0|2,0,0]=4 32 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-89143 [1,1,0,0,0,0|2,0,0]=4 33 B9R0.56 CC(=O)SCC[N+](C)(C)C AK-47972 [1,1,0,0,0,0|1,1,0]=4 34 B9R0.56 C[N+](C)(C)CCOC(C)=O AK307467 [1,1,0,0,0,0|1,0,0]=3 35 B9R0.23 CC(C)C[C@@H](N)C(OC)=O AK-49948 [0,1,0,0,1,0|1,0,0]=3 36 B9R0.23 CN(CC(C(CC)=O)C)C AK-35427 [0,1,0,0,1,0|1,0,0]=3 37 B9R0.23 ClCC([C@@H](N)CC(C)C)=O AK-89151 [0,1,0,0,1,0|1,0,0]=3 38 B9R0.23 N[C@@H](CC(C)C)C(OC)=O AK-47588 [0,1,0,0,1,0|1,0,0]=3 39 B9R0.42 CC(C(CC(=O)OC)=O)C AK-46521 [0,1,0,0,1,0|1,0,1]=4 40 B9R0.42 CCC(OC(Cl)C(C)C)=O AK-80455 [0,1,0,0,1,0|0,0,0]=2 41 B9R1.1 C1(CCC(=O)CC1)CC AK-47285 [1,0,0,1,0,0|1,0,0]=3 42 B9R1.1 O=C1CCC(CO)CC1 AK114473 [1,0,0,1,0,0|2,0,0]=4 43 B9R1.1 O=C1CCC(NC)CC1 AK-43402 [1,0,0,1,0,0|2,0,0]=4 44 B9R1.1 O=C1CCC(OC)CC1 AK-58310 [1,0,0,1,0,0|2,0,0]=4 45 B9R1.1 O=C1NCC(CO)CC1 AK-88773 [1,0,0,1,0,0|2,0,0]=4 46 B9R1.5 O=C1N(C)CCCCC1 AK-93035 [1,0,0,1,0,0|2,0,0]=4 47 B9R1.5 O=C1NCCCCC1N AK-77858 [1,0,0,1,0,0|2,0,0]=4 48 B9R1.5 O=C1NCCCC[C@@H]1N AK-86770 [1,0,0,1,0,0|2,0,0]=4 49 B9R1.5 O=C1NCCCC[C@H]1N AK-34544 [1,0,0,1,0,0|2,0,0]=4 50 B9R1.5 O=C1NCCCC[C@H]1N AK-95591 [1,0,0,1,0,0|2,0,0]=4 51 B9R1.7 O=C1OC[C@H](CCC)C1 AK543520 [1,0,0,1,0,0|2,0,0]=4 52 B9R1.49 O=C1NCCN(C)CC1 AK-30047 [1,0,0,1,0,0|2,0,0]=4 53 B9R1.50 O=C1CCCCCCC1 AK-96432 [1,0,0,1,0,0|1,0,0]=3 54 B9R1.50 O=C1NCCCCCC1 AK-84407 [1,0,0,1,0,0|1,0,0]=3 55 B9R1.6 CC(C1NCCOC1)C AK102280 [1,0,0,1,0,0|1,0,1]=4 56 B9R1.35 CC(N1CC(N)CC1)=O AK148501 [1,0,0,1,0,0|2,0,0]=4 57 B9R1.35 CC(N1CC(O)CC1)=O AK-83647 [1,0,0,1,0,0|2,0,0]=4 58 B9R1.35 CC(N1C[C@H](N)CC1)=O AK144251 [1,0,0,1,0,0|2,0,0]=4 59 B9R1.35 O=C1OC[C@@H](C(C)C)N1 AK-36974 [1,0,0,1,0,0|1,0,0]=3 60 B9R1.35 O=C1OC[C@H](C(C)C)N1 AK-33649 [1,0,0,1,0,0|1,0,0]=3 61 B9R1.53 CC(OC1CC(C1)=O)=O AK118872 [1,0,0,1,0,0|1,0,1]=4 62 B9R1.66 O=C1CC(C)(C)CCC1 AK-77355 [1,0,0,1,0,0|1,0,0]=3 63 B9R1.66 O=C1CC(C)(C)NCC1 AK158739 [1,0,0,1,0,0|2,0,0]=4 64 B9R1.66 O=C1CC(C)(C)OCC1 AK-25320 [1,0,0,1,0,0|2,0,0]=4 65 B9R1.10 C1(CCC(CC1)=O)(C)C AK-32039 [0,0,0,1,1,0|0,0,0]=2 66 B9R1.10 CC1(CCC(O)CC1)C AK-32038 [0,0,0,1,1,0|0,0,2]=4 67 B9R1.10 FC1(CCC(CC1)=O)F AK-39536 [0,0,0,1,1,0|2,0,0]=4 68 B9R1.10 O=C1C=CC(C)(C)CC1 AK-49233 [0,0,0,1,1,0|0,0,2]=4 69 B9R1.10 O=C1COC(C)(C)OC1 AK-36260 [0,0,0,1,1,0|2,0,0]=4 70 B9R1.10 O=C1NCC(C)(O)CC1 AK151491 [0,0,0,1,1,0|2,0,0]=4 71 B9R1.69 O=C1C(C)CN(C)CC1 AK-31130 [0,0,0,1,1,0|1,0,0]=3 72 B9R1.69 O=C1N(C)C[C@@H](C)NC1 AK188522 [0,0,0,1,1,0|2,0,0]=4 73 B9R1.69 O=C1N(C)C[C@H](C)NC1 AK188521 [0,0,0,1,1,0|2,0,0]=4 74 B9R1.82 COC(=O)C1CC(Cl)C1 AK-87277 [0,0,0,1,1,0|2,0,0]=4 75 B9R1.82 O=C(C1CC(O)C1)OC AK-64949 [0,0,0,1,1,0|2,0,0]=4 76 B9R1.82 O=C([C@H]1C[C@@H](N)C1)OC AK129632 [0,0,0,1,1,0|2,0,0]=4 77 B9R1.82 O=C([C@H]1C[C@@H](O)C1)OC AK155438 [0,0,0,1,1,0|2,0,0]=4 78 B9R1.82 O=C([C@H]1C[C@H](O)C1)OC AK137942 [0,0,0,1,1,0|2,0,0]=4 79 B9R1.138 O=C1OCC(C)(C)C1O AK114317 [0,0,0,1,1,0|1,0,0]=3 80 B11R1.20 O=C1CCC(OC(C)C)CC1 AK-93525 [0,0,0,1,0,1|1,0,0]=3 81 B11R1.20 O=C1CCN(CC(C)C)CC1 AK-80460 [0,0,0,1,0,1|1,0,0]=3 82 B11R1.80 CC1C(C)=NC(CC(C)C)S1 AK-89665 [0,1,0,1,0,0|2,0,0]=4 83 B11R1.22 O=C(C1CNC(C)CC1)OC AK103663 [0,1,0,1,0,0|2,0,0]=4 84 B11R1.19 CC(O)(C1CC=C(C)CC1)C AK122298 [0,1,0,1,0,0|2,0,0]=4 85 B11R2.34 C1(CC1)N2CCC(CC2)=O AK-35909 [0,0,0,2,0,0|2,0,0]=4 86 B7R0.6 CC(NNC(C)C)=O AK118752 [1,0,0,0,1,0|2,0,0]=4 87 B7R0.6 C[S+](CCC(O)=O)C AK114711 [1,0,0,0,1,0|2,0,0]=4 88 B7R0.6 O=C(O)CCN(C)C AK-33348 [1,0,0,0,1,0|2,0,0]=4 89 B7R0.2 C[C@@H](N)CC(OC)=O AK175410 [0,0,0,0,2,0|2,0,0]=4 90 B7R0.2 C[C@@H](O)CC(OC)=O AK-54453 [0,0,0,0,2,0|2,0,0]=4 91 B7R0.2 C[C@H](O)CC(OC)=O AK-48318 [0,0,0,0,2,0|2,0,0]=4 92 B7R0.2 OCC(OC(C)C)=O AK-48397 [0,0,0,0,2,0|1,0,0]=3