0 B6R0.3 CC(N(CC)C)=O AK149250 [0,0,0,0,0,0|4,0,0]=4 1 B6R0.3 CC(N)C(OC)=O AK-48822 [0,0,0,0,0,0|1,0,1]=2 2 B6R0.3 CCC(=O)C(O)=O AK-48379 [0,0,0,0,0,0|3,0,0]=3 3 B6R0.3 CCC(N(C)C)=O AK105976 [0,0,0,0,0,0|2,0,1]=3 4 B6R0.3 COC(C)C(O)=O AK-49797 [0,0,0,0,0,0|3,0,1]=4 5 B6R0.3 C[C@H](N)C(NC)=O AK-90374 [0,0,0,0,0,0|2,0,1]=3 6 B6R0.3 C[C@H](OC)C(O)=O AK167072 [0,0,0,0,0,0|3,0,1]=4 7 B6R0.3 C\C=C(O)\C(O)=O AK149482 [0,0,0,0,0,0|3,0,1]=4 8 B6R0.3 N[C@@H](C)C(OC)=O AK-46616 [0,0,0,0,0,0|1,0,1]=2 9 B6R0.3 N[C@H](C)C(OC)=O AK-49396 [0,0,0,0,0,0|1,0,1]=2 10 B6R0.3 O=C(N(C)C)CN AK-33842 [0,0,0,0,0,0|3,0,1]=4 11 B6R0.3 O=C(N(C)C)CN AK-39204 [0,0,0,0,0,0|3,0,1]=4 12 B6R0.3 O=C([O-])C(OC)=O AK670985 [0,0,0,0,0,0|2,0,0]=2 13 B5R0.1 C[C@@H](N)COC AK-72611 [1,0,0,0,0,0|1,0,2]=4 14 B5R0.1 N=C(N)COC AK-86295 [1,0,0,0,0,0|2,0,1]=4 15 B5R0.1 NOCC(C)=C AK550273 [1,0,0,0,0,0|1,0,1]=3 16 B5R0.3 C=CC(NC)=O AK115593 [1,0,0,0,0,0|1,0,0]=2 17 B5R0.3 CCC(CN)=O AK-38468 [1,0,0,0,0,0|2,0,1]=4 18 B5R0.3 CCC(CO)=O AK149491 [1,0,0,0,0,0|2,0,1]=4 19 B5R0.3 CNC(=O)CCl AK-82796 [1,0,0,0,0,0|2,0,1]=4 20 B5R0.3 NCC(OC)=O AK-43994 [1,0,0,0,0,0|1,0,1]=3 21 B5R0.3 NNC(OC)=O AK109362 [1,0,0,0,0,0|2,0,0]=3 22 B5R0.3 NOC(C=C)C AK550274 [1,0,0,0,0,0|2,0,1]=4 23 B5R0.3 O=C(OC)CO AK-98661 [1,0,0,0,0,0|1,0,1]=3 24 B5R0.5 C(C(=O)O)(=O)O AK-40231 [1,0,0,0,0,0|2,0,0]=3 25 B5R0.5 C=C(F)C(O)=O AK107642 [1,0,0,0,0,0|1,0,0]=2 26 B5R0.5 CC(C)C(N)=O AK-80490 [1,0,0,0,0,0|1,0,2]=4 27 B5R0.5 CC(O)C([O-])=O AK114515 [1,0,0,0,0,0|1,0,2]=4 28 B5R0.5 C[C@@H](N)C(N)=O AK-34818 [1,0,0,0,0,0|2,0,1]=4 29 B5R0.5 C[C@@H](N)C(O)=O AK-47635 [1,0,0,0,0,0|1,0,1]=3 30 B5R0.5 C[C@H](N)C(N)=O AK-46287 [1,0,0,0,0,0|2,0,1]=4 31 B5R0.5 C[C@H](O)C([O-])=O AK121770 [1,0,0,0,0,0|1,0,2]=4 32 B5R0.5 N[C@@H](C(=O)N)C AK-26287 [1,0,0,0,0,0|2,0,1]=4 33 B5R0.5 N[C@@H](C)C(O)=O AK-49082 [1,0,0,0,0,0|1,0,1]=3 34 B5R0.5 N[C@@H](C)C(O)=O AK650445 [1,0,0,0,0,0|1,0,1]=3 35 B5R0.5 O=C(O)C(O)=O AK116416 [1,0,0,0,0,0|2,0,0]=3 36 B5R0.5 O=C([O-])C([O-])=O AK112218 [1,0,0,0,0,0|2,0,1]=4 37 B7R0.5 CC(C)C(OCCl)=O AK163215 [0,1,0,0,0,0|0,0,2]=3 38 B7R0.5 CCOC(=O)C(C)N AK-46063 [0,1,0,0,0,0|1,0,1]=3 39 B7R0.5 CCOC(=O)C(N)=O AK-45440 [0,1,0,0,0,0|2,0,0]=3 40 B7R0.5 CCOC([C@@H](C)O)=O AK-46630 [0,1,0,0,0,0|1,0,1]=3 41 B7R0.5 C[C@H](N)C(OCC)=O AK-49256 [0,1,0,0,0,0|1,0,1]=3 42 B7R0.5 N[C@H](C)C(OCC)=O AK-49997 [0,1,0,0,0,0|1,0,1]=3 43 B7R0.5 O=C(OCC)C(N)=S AK-45462 [0,1,0,0,0,0|2,0,0]=3 44 B7R0.10 CCC(N(OC)C)=O AK130253 [0,1,0,0,0,0|2,0,1]=4 45 B7R0.10 CCC(N)C(OC)=O AK115477 [0,1,0,0,0,0|1,0,1]=3 46 B7R0.10 CC[C@@H](C(OC)=O)N AK342755 [0,1,0,0,0,0|1,0,1]=3 47 B7R0.10 CC[C@@H](N)C(OC)=O AK115954 [0,1,0,0,0,0|1,0,1]=3 48 B7R0.10 CC[C@H](N)C(OC)=O AK158355 [0,1,0,0,0,0|1,0,1]=3 49 B7R0.10 COC(O)C(=O)OC AK-33946 [0,1,0,0,0,0|1,0,1]=3 50 B7R0.10 CON(C)C(=O)CCl AK-36069 [0,1,0,0,0,0|3,0,0]=4 51 B7R0.10 N[C@H](CO)C(OC)=O AK-44173 [0,1,0,0,0,0|1,0,1]=3 52 B7R0.10 O=C(OC)C(Br)CO AK142725 [0,1,0,0,0,0|1,0,1]=3 53 B7R0.10 O=C(OC)C(N)CO AK-44174 [0,1,0,0,0,0|1,0,1]=3 54 B7R0.10 O=C(OC)[C@@H](C)CBr AK305462 [0,1,0,0,0,0|0,0,2]=3 55 B7R0.10 O=C(OC)[C@@H](C)CO AK-86494 [0,1,0,0,0,0|0,0,2]=3 56 B7R0.10 O=C(OC)[C@@H](N)CO AK-49927 [0,1,0,0,0,0|1,0,1]=3 57 B7R0.10 O=C(OC)[C@H](C)CO AK-86493 [0,1,0,0,0,0|0,0,2]=3 58 B7R0.10 O=C(OC)[C@H](N)CS AK155885 [0,1,0,0,0,0|1,0,1]=3 59 B7R0.10 O=C(OC)[C@H](O)CO AK167363 [0,1,0,0,0,0|1,0,1]=3 60 B7R0.10 O[C@H](C(=O)OC)CO AK-39083 [0,1,0,0,0,0|1,0,1]=3 61 B7R0.10 [C@H](N)(CS)C(OC)=O AK-48929 [0,1,0,0,0,0|1,0,1]=3 62 B7R0.14 NC(C(=O)OC)(C)C AK-46629 [0,1,0,0,0,0|0,0,2]=3 63 B7R0.16 CC(C)C(C(O)=O)=O AK-82417 [0,1,0,0,0,0|3,0,0]=4 64 B7R0.16 CC(C)C(C([O-])=O)=O AK109059 [0,1,0,0,0,0|3,0,0]=4 65 B7R0.16 CN(C(C(=O)O)=O)C AK-49052 [0,1,0,0,0,0|3,0,0]=4 66 B7R1.4 C1=CC(=C(S1)Br)C AK-46588 [0,0,0,1,0,0|1,1,1]=4 67 B7R1.4 CC1=C(Br)C=NO1 AK112982 [0,0,0,1,0,0|3,0,0]=4 68 B7R1.4 CC1=CNN=C1C AK111434 [0,0,0,1,0,0|3,0,0]=4 69 B7R1.4 CC1=CNN=C1C AK117330 [0,0,0,1,0,0|3,0,0]=4 70 B7R1.4 CC1=CSC=C1Br AK-34597 [0,0,0,1,0,0|3,0,0]=4 71 B7R1.4 CC1=CSC=C1C AK-45919 [0,0,0,1,0,0|3,0,0]=4 72 B7R1.4 NN1CCCC1=O AK-78653 [0,0,0,1,0,0|3,0,0]=4 73 B7R1.4 N[C@@H]1CCOC1=O AK-44454 [0,0,0,1,0,0|1,0,1]=3 74 B7R1.4 N[C@H]1CCOC1=O AK-41531 [0,0,0,1,0,0|1,0,1]=3 75 B7R1.4 O=C1C(CCO1)Br AK-35370 [0,0,0,1,0,0|1,0,1]=3 76 B7R1.4 O=C1C(N)CCS1 AK117085 [0,0,0,1,0,0|1,1,1]=4 77 B7R1.4 O=C1C(O)=CCC1 AK-43709 [0,0,0,1,0,0|2,0,0]=3 78 B7R1.4 O=C1NC=CN1C AK317267 [0,0,0,1,0,0|2,0,1]=4 79 B7R1.4 O=C1NCCN1C AK-78526 [0,0,0,1,0,0|2,0,1]=4 80 B7R1.4 O=C1NCC[C@@H]1O AK-39196 [0,0,0,1,0,0|2,0,1]=4 81 B7R1.4 O=C1NCC[C@H]1N AK-43088 [0,0,0,1,0,0|2,0,1]=4 82 B7R1.4 O=C1NCC[C@H]1O AK-39107 [0,0,0,1,0,0|2,0,1]=4 83 B7R1.4 O=C1OCCC1N AK543042 [0,0,0,1,0,0|1,0,1]=3 84 B7R1.4 O=C1OCC[C@@H]1O AK-86194 [0,0,0,1,0,0|1,0,1]=3 85 B7R1.4 OC1CCNC1=O AK-39164 [0,0,0,1,0,0|2,0,1]=4 86 B7R0.2 C[C@@H](N)CC(OC)=O AK175410 [0,0,0,0,0,1|1,0,1]=3 87 B7R0.2 C[C@@H](O)CC(OC)=O AK-54453 [0,0,0,0,0,1|1,0,1]=3 88 B7R0.2 C[C@H](O)CC(OC)=O AK-48318 [0,0,0,0,0,1|1,0,1]=3 89 B7R0.2 O=C(O)CC(OC)=O AK-77136 [0,0,0,0,0,1|2,0,0]=3 90 B7R0.2 O=C(OC)CC(N)=O AK127795 [0,0,0,0,0,1|2,0,0]=3 91 B4R0.1 C(N)C(=O)C AK-42698 [2,0,0,0,0,0|1,0,1]=4 92 B4R0.1 C=CC([O-])=O AK160082 [2,0,0,0,0,0|0,0,1]=3 93 B4R0.1 C\C(N)=N\O AK-91616 [2,0,0,0,0,0|2,0,0]=4 94 B4R0.1 N=C(N)OC AK-48234 [2,0,0,0,0,0|2,0,0]=4 95 B4R0.1 NC(OC)=N AK116935 [2,0,0,0,0,0|2,0,0]=4 96 B4R0.1 O=C(O)CN AK-77854 [2,0,0,0,0,0|1,0,1]=4 97 B4R0.2 NOCC=C AK208821 [2,0,0,0,0,0|1,0,1]=4 98 B6R0.2 CC(\C=C(N)\C)=O AK-39642 [1,1,0,0,0,0|2,0,0]=4 99 B6R0.8 CCS(=O)(OC)=O AK544583 [1,1,0,0,0,0|1,0,1]=4 100 B6R0.9 COC(OC)C=O AK-65152 [1,1,0,0,0,0|1,0,1]=4 101 B6R0.7 CC(C(O)=O)(C)N AK-47379 [1,1,0,0,0,0|0,0,2]=4 102 B6R0.7 CC(F)(F)C(O)=O AK109307 [1,1,0,0,0,0|1,0,1]=4 103 B8R0.2 CC(C(C(OC)=O)N)C AK-41529 [0,1,0,0,0,1|0,0,2]=4 104 B8R0.2 CC(C(N)C(OC)=O)=O AK100204 [0,1,0,0,0,1|1,0,0]=3 105 B8R0.2 CC(C)C(N)C(OC)=O AK133088 [0,1,0,0,0,1|0,0,2]=4 106 B8R0.2 CC(C)[C@H](O)C(OC)=O AK146226 [0,1,0,0,0,1|0,0,2]=4 107 B8R0.2 CC(O)C(N)C(OC)=O AK-77084 [0,1,0,0,0,1|1,0,1]=4 108 B8R0.2 C[C@@H](O)[C@@H](N)C(OC)=O AK162652 [0,1,0,0,0,1|1,0,1]=4 109 B8R0.2 C[C@H](O)[C@H](N)C(OC)=O AK-90375 [0,1,0,0,0,1|1,0,1]=4 110 B8R0.2 N[C@@H](C(C)C)C(OC)=O AK-47574 [0,1,0,0,0,1|0,0,2]=4 111 B8R0.2 N[C@@H]([C@H](O)C)C(OC)=O AK-49761 [0,1,0,0,0,1|1,0,1]=4 112 B8R0.5 C(C(OCC)=O)C(C)O AK-73006 [0,1,0,0,0,1|1,0,1]=4 113 B8R0.5 CCOC(=O)OC(C)Cl AK109787 [0,1,0,0,0,1|1,0,1]=4 114 B8R0.5 O=C(OCC)CC(N)=O AK-44357 [0,1,0,0,0,1|2,0,0]=4 115 B8R0.5 O=C(OCC)CC(N)=S AK109338 [0,1,0,0,0,1|2,0,0]=4 116 B8R0.5 O=C([O-])CC(OCC)=O AK-88661 [0,1,0,0,0,1|2,0,0]=4 117 B8R0.5 O[C@@H](CC(=O)OCC)C AK-44441 [0,1,0,0,0,1|1,0,1]=4 118 B8R0.16 O=C\C(OC)=C/N(C)C AK-25392 [0,1,0,0,0,1|1,0,1]=4 119 B8R0.19 CCC(=O)CC(=O)OC AK-53853 [0,1,0,0,0,1|1,0,0]=3 120 B8R0.19 CCC(CC(CC)=O)=O AK-88511 [0,1,0,0,0,1|2,0,0]=4 121 B8R0.19 CC[C@H](N)CC(OC)=O AK608037 [0,1,0,0,0,1|1,0,1]=4 122 B8R0.19 CNC(C)=CC(=O)OC AK-89549 [0,1,0,0,0,1|0,0,1]=3 123 B8R0.23 CC(CC(N(C)C)=O)=O AK129044 [0,1,0,0,0,1|2,0,0]=4 124 B8R0.24 O=C(OC)CS(=O)(C)=O AK307503 [0,1,0,0,0,1|2,0,0]=4 125 B8R0.3 C(OC(C(=NO)Cl)=O)C AK-23903 [0,2,0,0,0,0|2,0,0]=4 126 B8R0.3 C=C(CO)C(OCC)=O AK-45452 [0,2,0,0,0,0|0,0,0]=2 127 B8R0.3 C=CCC(N)C(OC)=O AK164017 [0,2,0,0,0,0|1,0,1]=4 128 B8R0.3 CC(C#N)C(OCC)=O AK-98818 [0,2,0,0,0,0|0,0,2]=4 129 B8R0.3 CCC(C(OCC)=O)=O AK-75904 [0,2,0,0,0,0|1,0,0]=3 130 B8R0.3 CCOC(=O)C(N)CO AK-81620 [0,2,0,0,0,0|1,0,1]=4 131 B8R0.3 CCOC([C@@H](CO)N)=O AK-49218 [0,2,0,0,0,0|1,0,1]=4 132 B8R0.3 CC[C@H](N)C(OCC)=O AK342326 [0,2,0,0,0,0|1,0,1]=4 133 B8R0.3 N[C@@H](CS)C(OCC)=O AK-49182 [0,2,0,0,0,0|1,0,1]=4 134 B8R0.3 O=C(OC)[C@H](N)COC AK174036 [0,2,0,0,0,0|1,0,1]=4 135 B8R0.3 O=C(OCC)C(CBr)=O AK-96394 [0,2,0,0,0,0|1,0,0]=3 136 B8R0.3 O=C(OCC)C(NN)=O AK-65253 [0,2,0,0,0,0|2,0,0]=4 137 B8R0.3 [C@H](N)(CO)C(=O)OCC AK-49623 [0,2,0,0,0,0|1,0,1]=4 138 B8R0.14 CCOC(=O)C(C)(C)N AK-54013 [0,2,0,0,0,0|0,0,2]=4 139 B8R0.13 CC(C)(C#N)C(OC)=O AK-79194 [0,2,0,0,0,0|0,0,2]=4 140 B8R0.13 COC(=O)C(C)(C)CN AK-70233 [0,2,0,0,0,0|0,0,2]=4 141 B8R0.13 O=C(OC)C(C)(C)C=O AK127559 [0,2,0,0,0,0|0,0,1]=3 142 B8R0.13 O=C(OC)C(C)(C)CO AK-54556 [0,2,0,0,0,0|0,0,2]=4 143 B8R0.20 O=C(OC)C(CN)CN AK126755 [0,2,0,0,0,0|0,0,2]=4 144 B8R0.20 O=C(OC)C(OC)OC AK-47134 [0,2,0,0,0,0|0,0,2]=4 145 B6R1.2 C1=N[NH]C=C1C AK-46480 [1,0,0,1,0,0|2,0,0]=4 146 B6R1.2 CC1=CNC=C1 AK-59534 [1,0,0,1,0,0|1,0,1]=4 147 B6R1.2 CC1=NON=C1 AK-49621 [1,0,0,1,0,0|2,0,0]=4 148 B6R1.2 IC1=CON=C1 AK-24636 [1,0,0,1,0,0|2,0,0]=4 149 B6R1.2 NC1=CON=C1 AK-24626 [1,0,0,1,0,0|2,0,0]=4 150 B6R1.2 NC1=CON=C1 AK-24638 [1,0,0,1,0,0|2,0,0]=4 151 B6R1.2 O=C1CCOC1 AK-27035 [1,0,0,1,0,0|1,0,1]=4 152 B6R1.2 O=C1NOCC1 AK122832 [1,0,0,1,0,0|2,0,0]=4 153 B8R1.1 CC1=CN=C(CC)N1 AK161824 [0,0,0,1,0,1|2,0,0]=4 154 B8R1.1 CC1=CSC(CC)=N1 AK114234 [0,0,0,1,0,1|1,1,0]=4 155 B8R1.1 CCC1=CC=C(C)S1 AK103790 [0,0,0,1,0,1|2,0,0]=4 156 B8R1.4 CC1=CC(NN=C1)=O AK-39857 [0,0,0,1,0,1|2,0,0]=4 157 B8R1.4 CN1CCOC(=O)C1 AK-33826 [0,0,0,1,0,1|1,0,1]=4 158 B8R1.4 N1CCC(CC1=O)=O AK-23571 [0,0,0,1,0,1|2,0,0]=4 159 B8R1.4 NC=1CCCC(C1)=O AK-49851 [0,0,0,1,0,1|2,0,0]=4 160 B8R1.4 O=C1C=CC=C(C)N1 AK-29158 [0,0,0,1,0,1|1,0,1]=4 161 B8R1.4 O=C1CC(CCC1)=O AK-44688 [0,0,0,1,0,1|2,0,0]=4 162 B8R1.18 CN1C(=O)CC(=N1)C AK-72987 [0,0,0,1,0,1|2,0,0]=4 163 B8R1.18 O=C1C(C)CC(O1)=O AK113612 [0,0,0,1,0,1|2,0,0]=4 164 B8R1.5 CC1=CC=CNC1=O AK-32442 [0,1,0,1,0,0|1,0,1]=4 165 B8R1.5 CC1=CC=NNC1=O AK-28464 [0,1,0,1,0,0|1,0,1]=4 166 B8R1.5 O=C1C(C)=NC=CN1 AK-24748 [0,1,0,1,0,0|1,0,1]=4 167 B8R1.5 O=C1C(CCCC1)=O AK-46655 [0,1,0,1,0,0|2,0,0]=4 168 B8R1.5 O=C1C(O)=CC=CO1 AK-77266 [0,1,0,1,0,0|1,0,1]=4 169 B8R1.11 CSC1=C(C)OC=C1 AK307519 [0,1,0,1,0,0|1,0,1]=4 170 B8R1.38 N1CC(C1)C(=O)OC AK-38972 [0,1,0,1,0,0|0,0,2]=4 171 B8R1.38 O=C(C1NCC1)OC AK-83806 [0,1,0,1,0,0|0,0,2]=4 172 B8R1.39 COC(=O)C1(O)CC1 AK-40246 [0,1,0,1,0,0|0,0,2]=4 173 B8R1.39 O=C(C1(Br)CC1)OC AK-67722 [0,1,0,1,0,0|0,0,2]=4 174 B8R1.39 O=C(C1(N)CC1)OC AK-30458 [0,1,0,1,0,0|0,0,2]=4 175 B8R1.39 O=C(C1(N)CC1)OC AK-32434 [0,1,0,1,0,0|0,0,2]=4 176 B8R1.50 CC1=C(Br)N(C)C=N1 AK155413 [0,1,0,1,0,0|2,0,0]=4 177 B8R1.50 CC1=C(ON=C1N)C AK-27780 [0,1,0,1,0,0|2,0,0]=4 178 B8R1.50 CC1C(CCC1=O)=O AK-50538 [0,1,0,1,0,0|1,0,1]=4 179 B8R1.50 CC=1CCC(C1O)=O AK103328 [0,1,0,1,0,0|2,0,0]=4 180 B8R1.50 CN1C(=O)CSC1=O AK-63992 [0,1,0,1,0,0|1,1,0]=4 181 B8R1.50 O=C1OC[C@@H](O)[C@H]1O AK158528 [0,1,0,1,0,0|1,0,1]=4 182 B8R0.9 C(C(OC)=O)CC(O)=O AK-47290 [0,0,0,0,0,2|2,0,0]=4 183 B8R0.9 O=C(O)CNC(OC)=O AK158445 [0,0,0,0,0,2|2,0,0]=4 184 B8R0.9 O=C(O)\C=C\C(OC)=O AK114632 [0,0,0,0,0,2|2,0,0]=4