0 B9R0.55 CC(=O)CCCCC(O)=O AK-48369 [0,0,0,0,0,0|1,0,0]=1 1 B8R0.7 C#CCCCCC(O)=O AK-40047 [1,0,0,0,0,0|1,0,1]=3 2 B8R0.7 O=C(O)CCCCCBr AK-35122 [1,0,0,0,0,0|1,0,1]=3 3 B8R0.7 O=C(O)CCCCCN AK144762 [1,0,0,0,0,0|1,0,1]=3 4 B8R0.7 O=C(O)CCCCCO AK-41893 [1,0,0,0,0,0|0,0,1]=2 5 B8R0.7 O=C(O)COCCOC AK-33517 [1,0,0,0,0,0|3,0,0]=4 6 B8R0.7 O=C([O-])CCCCCO AK142914 [1,0,0,0,0,0|0,0,2]=3 7 B8R0.7 OC(=O)CCCCCCl AK-48239 [1,0,0,0,0,0|1,0,1]=3 8 B10R0.55 C(C(OC)=O)CCCC(O)=O AK-46610 [0,1,0,0,0,0|0,0,0]=1 9 B10R0.55 COC(=O)CCCCC(C)=O AK102293 [0,1,0,0,0,0|1,0,0]=2 10 B10R0.96 O=C(O)CC(N)CCC(O)=O AK-45967 [0,1,0,0,0,0|0,0,0]=1 11 B10R0.98 O=C(O)[C@H](N)CCCC(O)=O AK-44090 [0,1,0,0,0,0|0,0,0]=1 12 B10R1.113 CN1CCCC(C1)C(O)=O AK-96687 [0,0,0,1,0,0|3,0,0]=4 13 B10R1.113 N[C@H]1CCC[C@H](C1)C(O)=O AK-59924 [0,0,0,1,0,0|2,0,1]=4 14 B10R1.113 O=C(C1CC(NCC1)=O)O AK-51685 [0,0,0,1,0,0|2,0,0]=3 15 B10R1.113 O=C(C1NC(C)CCC1)O AK-50292 [0,0,0,1,0,0|2,0,1]=4 16 B10R1.113 O=C([C@@H]1C[C@H](N)CCC1)O AK171951 [0,0,0,1,0,0|2,0,1]=4 17 B10R1.113 O=C([C@@H]1NCC[C@@H](O)C1)O AK552057 [0,0,0,1,0,0|2,0,1]=4 18 B10R1.113 O=C([C@H]1C[C@@H](N)CCC1)O AK171952 [0,0,0,1,0,0|2,0,1]=4 19 B10R1.113 O=C1N[C@H]([C@@](O)=O)CCC1 AK-44820 [0,0,0,1,0,0|1,0,0]=2 20 B10R1.113 OC(=O)C1CCCC(=O)C1 AK-64002 [0,0,0,1,0,0|1,0,0]=2 21 B10R1.128 C[N+]1(C)[C@H](C(O)=O)CCC1 AK142876 [0,0,0,1,0,0|3,0,0]=4 22 B8R0.28 O=C(O)CCCC(O)=O AK114297 [0,0,0,0,1,0|0,0,0]=1 23 B8R0.28 O=C(O)CCCN(C)C AK-50053 [0,0,0,0,1,0|3,0,0]=4 24 B10R0.97 C(C(O)=O)CCCCC(O)=O AK-47619 [0,0,0,0,0,1|0,0,0]=1 25 B7R0.4 C#CCCCC(O)=O AK112298 [2,0,0,0,0,0|0,0,2]=4 26 B7R0.4 C(CCC#N)C(O)=O AK-40359 [2,0,0,0,0,0|1,0,1]=4 27 B7R0.4 COCCCC(O)=O AK-76729 [2,0,0,0,0,0|1,0,1]=4 28 B7R0.4 O=C(O)CCCCBr AK113954 [2,0,0,0,0,0|1,0,0]=3 29 B7R0.4 O=C(O)CCCCCl AK139351 [2,0,0,0,0,0|1,0,0]=3 30 B7R0.4 O=C(O)CCCCO AK198817 [2,0,0,0,0,0|0,0,0]=2 31 B9R0.2 C=CCCCCCC(O)=O AK164507 [1,1,0,0,0,0|1,0,0]=3 32 B9R0.2 O=C(O)CCCCCCN AK-47536 [1,1,0,0,0,0|1,0,1]=4 33 B9R0.2 OC(=O)CCCCCCBr AK-28585 [1,1,0,0,0,0|1,0,1]=4 34 B9R0.2 OCCCCCCC(O)=O AK-29232 [1,1,0,0,0,0|0,0,1]=3 35 B9R0.4 O=C(O)C[C@@H](N)CCSC AK486956 [1,1,0,0,0,0|2,0,0]=4 36 B9R0.46 O=C(OC)CCCCCBr AK113951 [1,1,0,0,0,0|1,0,1]=4 37 B9R0.46 O=C(OC)CCCCCN AK-47079 [1,1,0,0,0,0|1,0,1]=4 38 B9R0.47 C(CC(N)C(O)=O)CCN AK-73020 [1,1,0,0,0,0|1,0,1]=4 39 B9R0.47 CCCCCC(N)C(O)=O AK-87757 [1,1,0,0,0,0|1,0,1]=4 40 B9R0.47 CCCCC[C@@H](N)C(O)=O AK106125 [1,1,0,0,0,0|1,0,1]=4 41 B9R0.47 CCCCC[C@H](N)C(O)=O AK106126 [1,1,0,0,0,0|1,0,1]=4 42 B9R0.47 NC(CCCCN)C(O)=O AK-81251 [1,1,0,0,0,0|1,0,1]=4 43 B9R0.47 N[C@H](CCCCN)C(O)=O AK-23885 [1,1,0,0,0,0|1,0,1]=4 44 B9R0.47 O=C(O)[C@@H](N)CCCCN AK-46553 [1,1,0,0,0,0|1,0,1]=4 45 B9R0.47 O=C(O)[C@@H](N)CCCCN AK101731 [1,1,0,0,0,0|1,0,1]=4 46 B9R0.47 O=C(O)[C@@H](N)CSCC=C AK106112 [1,1,0,0,0,0|2,0,0]=4 47 B9R0.47 O=C(O)[C@H](N)CSCC=C AK106122 [1,1,0,0,0,0|2,0,0]=4 48 B9R0.7 C(C(C(O)=O)N)CC(N)=O AK-44182 [0,1,0,0,1,0|1,0,0]=3 49 B9R0.7 C[C@H](NCC(O)=O)C(O)=O AK146172 [0,1,0,0,1,0|1,0,0]=3 50 B9R0.7 NC(CCC(O)=O)C(O)=O AK-44032 [0,1,0,0,1,0|0,0,0]=2 51 B9R0.7 N[C@@H](CCC(N)=O)C(O)=O AK-81265 [0,1,0,0,1,0|1,0,0]=3 52 B9R0.7 N[C@H](CCC(N)=O)C(O)=O AK-44181 [0,1,0,0,1,0|1,0,0]=3 53 B9R0.7 O=C(O)[C@@H](N)CCC(O)=O AK-44364 [0,1,0,0,1,0|0,0,0]=2 54 B9R0.7 O=C(O)[C@@H](N)CCS(C)=O AK-78295 [0,1,0,0,1,0|2,0,0]=4 55 B9R0.7 O=C(O)[C@@H](N)COC(C)=O AK124368 [0,1,0,0,1,0|2,0,0]=4 56 B9R0.7 O=C(O)[C@H](N)CCC(O)=O AK-47369 [0,1,0,0,1,0|0,0,0]=2 57 B9R0.7 O=C([O-])[C@H](O)CCC([O-])=O AK-81818 [0,1,0,0,1,0|0,0,2]=4 58 B9R0.7 OC(=O)CCC(=O)C(O)=O AK-41634 [0,1,0,0,1,0|0,0,1]=3 59 B9R0.53 CN(CC(O)=O)CC(O)=O AK-84522 [0,1,0,0,1,0|1,0,0]=3 60 B9R0.53 O=C(CC(O)=O)CC(O)=O AK-48328 [0,1,0,0,1,0|0,0,1]=3 61 B9R0.53 O=C(O)CC(N)CC(O)=O AK-81843 [0,1,0,0,1,0|0,0,0]=2 62 B11R0.29 NC(CCCNC(N)=N)C(O)=O AK-51498 [0,1,0,0,0,1|2,0,0]=4 63 B11R0.29 N[C@@H](CCCNC(N)=N)C(O)=O AK-93465 [0,1,0,0,0,1|2,0,0]=4 64 B11R0.29 N[C@@H](CCCNC(N)=O)C(O)=O AK-48333 [0,1,0,0,0,1|1,0,0]=3 65 B11R0.29 N[C@@H](CCCNC(N)=O)C(O)=O AK-81236 [0,1,0,0,0,1|1,0,0]=3 66 B11R0.29 N[C@H](CCCNC(N)=N)C(O)=O AK-51505 [0,1,0,0,0,1|2,0,0]=4 67 B11R0.29 O=C(O)[C@@H](N)CCCNC(N)=N AK-41632 [0,1,0,0,0,1|2,0,0]=4 68 B11R0.29 O=C(O)[C@@H](N)CCCNC(N)=N AK-81231 [0,1,0,0,0,1|2,0,0]=4 69 B11R0.29 O=C(O)[C@@H](N)CCCNC(N)=N AK-93418 [0,1,0,0,0,1|2,0,0]=4 70 B11R0.29 O=C(O)[C@@H](N)CSCCB(O)O AK668246 [0,1,0,0,0,1|1,0,1]=4 71 B11R0.29 O=C(O)[C@H](N)CCCNC(N)=N AK-54078 [0,1,0,0,0,1|2,0,0]=4 72 B11R0.199 O=S(CCCCS(=O)(O)=O)(O)=O AK136070 [0,2,0,0,0,0|2,0,0]=4 73 B11R0.106 O=C(NN)CCCCC(NN)=O AK163609 [0,2,0,0,0,0|2,0,0]=4 74 B11R0.150 O=C(N)C(Br)CCC(Br)C(N)=O AK260745 [0,2,0,0,0,0|2,0,0]=4 75 B9R1.6 N1CCCC[C@H]1C(=O)O AK-51322 [1,0,0,1,0,0|1,0,1]=4 76 B9R1.6 O=C(C1CCCCC1)O AK-73017 [1,0,0,1,0,0|1,0,1]=4 77 B9R1.6 O=C(C1CNCCC1)O AK-35333 [1,0,0,1,0,0|2,0,0]=4 78 B9R1.6 O=C(C1COCCC1)O AK-65298 [1,0,0,1,0,0|2,0,0]=4 79 B9R1.6 O=C(C1NCCCC1)O AK-35539 [1,0,0,1,0,0|1,0,1]=4 80 B9R1.6 O=C(C1NCCCC1)O AK126108 [1,0,0,1,0,0|1,0,1]=4 81 B9R1.6 O=C([C@@H]1CC=CCC1)O AK130960 [1,0,0,1,0,0|1,0,1]=4 82 B9R1.6 O=C([C@@H]1CNCCC1)O AK-37130 [1,0,0,1,0,0|2,0,0]=4 83 B9R1.6 O=C([C@@H]1CNCCO1)O AK142739 [1,0,0,1,0,0|1,0,1]=4 84 B9R1.6 O=C([C@@H]1NCCCC1)O AK-44408 [1,0,0,1,0,0|1,0,1]=4 85 B9R1.6 O=C([C@@H]1OCCOC1)O AK550289 [1,0,0,1,0,0|1,0,1]=4 86 B9R1.6 O=C([C@H]1CC=CCC1)O AK-77496 [1,0,0,1,0,0|1,0,1]=4 87 B9R1.6 O=C([C@H]1CNCCC1)O AK-36729 [1,0,0,1,0,0|2,0,0]=4 88 B9R1.6 O=C([C@H]1CNCCO1)O AK143268 [1,0,0,1,0,0|1,0,1]=4 89 B9R1.6 O=C([C@H]1NCCCC1)O AK-44409 [1,0,0,1,0,0|1,0,1]=4 90 B9R1.6 O=C([C@H]1OCCOC1)O AK167731 [1,0,0,1,0,0|1,0,1]=4 91 B9R1.6 OC(=O)C1CCC=CC1 AK-33140 [1,0,0,1,0,0|1,0,1]=4 92 B9R1.13 O1CCC(C1)CC(=O)O AK-37736 [1,0,0,1,0,0|2,0,0]=4 93 B9R1.13 O=C(O)CC1CCCC1 AK-44360 [1,0,0,1,0,0|1,0,1]=4 94 B9R1.13 O=C(O)C[C@@H]1NCCC1 AK-80502 [1,0,0,1,0,0|1,0,1]=4 95 B9R1.13 O=C(O)C[C@H]1NCCC1 AK-80500 [1,0,0,1,0,0|1,0,1]=4 96 B9R1.13 [C@@H]1(CC(O)=O)CCCN1 AK-68480 [1,0,0,1,0,0|1,0,1]=4 97 B9R1.41 CN1CCC[C@H]1C(=O)O AK-46644 [1,0,0,1,0,0|2,0,0]=4 98 B9R1.41 O=C(C1N(C)CCC1)O AK125185 [1,0,0,1,0,0|2,0,0]=4 99 B9R1.41 O=C(C1N(C)CCC1)O AK543096 [1,0,0,1,0,0|2,0,0]=4 100 B9R1.41 O=C([C@@H]1N(C)CCC1)O AK165548 [1,0,0,1,0,0|2,0,0]=4 101 B9R1.41 O=C([C@@H]1[C@@H](N)CCC1)O AK129335 [1,0,0,1,0,0|1,0,1]=4 102 B9R1.41 O=C([C@H]1N(C)CCC1)O AK-50484 [1,0,0,1,0,0|2,0,0]=4 103 B9R1.41 O=C([C@H]1NCC[C@H]1O)O AK135074 [1,0,0,1,0,0|1,0,1]=4 104 B9R1.48 C1(CCCCC(C1)=O)=O AK-49302 [1,0,0,1,0,0|1,0,0]=3 105 B9R1.48 O=C1CC(CCCN1)=O AK163792 [1,0,0,1,0,0|2,0,0]=4 106 B9R1.35 O=C(C1CCC(N1)=O)O AK-41431 [0,0,0,1,1,0|1,0,0]=3 107 B9R1.35 O=C(C1CCC(O1)=O)O AK154758 [0,0,0,1,1,0|0,0,0]=2 108 B9R1.35 O=C([C@@H]1CC(CC1)=O)O AK100868 [0,0,0,1,1,0|1,0,0]=3 109 B9R1.35 O=C([C@@H]1CCC(N1)=O)O AK-61177 [0,0,0,1,1,0|1,0,0]=3 110 B9R1.35 O=C([C@H]1CC(CC1)=O)O AK-99964 [0,0,0,1,1,0|1,0,0]=3 111 B9R1.35 O=C([C@H]1CCC(N1)=O)O AK-46027 [0,0,0,1,1,0|1,0,0]=3 112 B9R1.35 O=C([C@H]1CCC(O1)=O)O AK-39191 [0,0,0,1,1,0|0,0,0]=2 113 B9R1.35 O=C([C@H]1NC(SC1)=O)O AK-30315 [0,0,0,1,1,0|2,0,0]=4 114 B9R1.35 O=C1CC(CC1)C(=O)O AK-31826 [0,0,0,1,1,0|1,0,0]=3 115 B11R1.178 CC(=O)N1CSCC1C(O)=O AK-61176 [0,0,0,1,0,1|2,0,0]=4 116 B11R1.178 O=C(C1N(C(C)=O)CCC1)O AK-71529 [0,0,0,1,0,1|1,0,0]=3 117 B11R1.178 O=C(O)[C@@H]1N(C(C)=O)CCC1 AK-81085 [0,0,0,1,0,1|1,0,0]=3 118 B11R1.178 O=C(O)[C@H]1N(C(C)=O)CCC1 AK-44835 [0,0,0,1,0,1|1,0,0]=3 119 B11R1.178 O=C([C@H]1N(C(C)=O)CSC1)O AK-81080 [0,0,0,1,0,1|2,0,0]=4 120 B11R1.178 O=C([C@H]1[C@H](C(O)=O)CCC1)O AK-93001 [0,0,0,1,0,1|0,0,0]=2 121 B11R1.20 O=C(O)CC1CCC(O)CC1 AK141945 [0,1,0,1,0,0|1,0,1]=4 122 B11R1.23 COC(=O)C1CCCC(=O)C1 AK-57628 [0,1,0,1,0,0|1,0,0]=3 123 B11R1.23 O=C(C1CC(NCC1)=O)OC AK-51686 [0,1,0,1,0,0|2,0,0]=4 124 B11R1.23 O=C1C=C(C(OC)=O)CCC1 AK164521 [0,1,0,1,0,0|1,0,1]=4 125 B11R1.266 O=C(C1CC(OC)CCC1)O AK135091 [0,1,0,1,0,0|1,0,1]=4 126 B11R2.139 O=C1CC2CC(CC2C1)=O AK198683 [0,0,0,2,0,0|2,0,0]=4 127 B11R2.139 O=C1C[C@H]2CC(C[C@H]2C1)=O AK173586 [0,0,0,2,0,0|2,0,0]=4 128 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [0,0,0,0,2,0|1,0,0]=3 129 B7R0.6 CC(=O)NCC(O)=O AK-49883 [0,0,0,0,2,0|2,0,0]=4 130 B7R0.6 O=C(O)\C=C\C(O)=O AK115563 [0,0,0,0,2,0|0,0,2]=4 131 B7R0.6 O=C([O-])CCC([O-])=O AK397848 [0,0,0,0,2,0|0,0,2]=4 132 B11R0.30 C(C(O)=O)CCCCCC(O)=O AK-73011 [0,0,0,0,0,2|0,0,0]=2 133 B11R0.30 O=C(O)COCCOCC(O)=O AK-34252 [0,0,0,0,0,2|0,0,0]=2