0 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [0,0,0,0,0,0|1,0,2]=3 1 B7R0.6 CC(=O)NCC(O)=O AK-49883 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.6 O=C(O)CNC(N)=N AK144672 [0,0,0,0,0,0|3,0,1]=4 3 B7R0.6 O=C(O)\C=C/C(N)=O AK169998 [0,0,0,0,0,0|1,0,0]=1 4 B7R0.6 O=C(O)\C=C\C(O)=O AK115563 [0,0,0,0,0,0|0,0,0]=0 5 B7R0.6 O=C([O-])CCC([O-])=O AK397848 [0,0,0,0,0,0|0,0,4]=4 6 B8R0.9 C(C(OC)=O)CC(O)=O AK-47290 [0,1,0,0,0,0|0,0,2]=3 7 B8R0.9 CC\C(C)=C\CC(O)=O AK146168 [0,1,0,0,0,0|2,0,1]=4 8 B8R0.9 O=C(O)CCC(CN)=O AK-30504 [0,1,0,0,0,0|1,0,2]=4 9 B8R0.9 O=C(O)CNC(CN)=O AK-46058 [0,1,0,0,0,0|2,0,1]=4 10 B8R0.9 O=C(O)CNC(OC)=O AK158445 [0,1,0,0,0,0|1,0,1]=3 11 B8R0.9 O=C(O)\C=C\C(OC)=O AK114632 [0,1,0,0,0,0|0,0,0]=1 12 B8R0.23 C(=O)([C@@H](NC(=O)C)C)O AK-44154 [0,1,0,0,0,0|2,0,1]=4 13 B8R0.23 C[C@@H](NC(C)=O)C(O)=O AK-80484 [0,1,0,0,0,0|2,0,1]=4 14 B8R0.23 NC(CC(N)=O)C(O)=O AK-44638 [0,1,0,0,0,0|1,0,2]=4 15 B8R0.23 N[C@@H](CC(O)=O)C(O)=O AK-81235 [0,1,0,0,0,0|0,0,2]=3 16 B8R0.23 N[C@H](CC(N)=O)C(=O)O AK-54079 [0,1,0,0,0,0|1,0,2]=4 17 B8R0.23 N[C@H](CC(O)=O)C(O)=O AK-47468 [0,1,0,0,0,0|0,0,2]=3 18 B8R0.23 O=C(O)C(C)CC(O)=O AK114636 [0,1,0,0,0,0|0,0,2]=3 19 B8R0.23 O=C(O)[C@@H](N)CC(N)=O AK143332 [0,1,0,0,0,0|1,0,2]=4 20 B8R0.23 O=C(O)[C@@H](O)CC(O)=O AK-77850 [0,1,0,0,0,0|0,0,2]=3 21 B8R0.23 O=C(O)[C@H](O)CC(O)=O AK-88657 [0,1,0,0,0,0|0,0,2]=3 22 B8R1.3 C1=C(C=NC(=C1)Cl)O AK-25948 [0,0,0,1,0,0|3,0,0]=4 23 B8R1.3 C1=C(O)C=NC(=C1)C AK-27703 [0,0,0,1,0,0|3,0,0]=4 24 B8R1.3 IC1=CNC(=O)C=C1 AK-25382 [0,0,0,1,0,0|3,0,0]=4 25 B8R1.3 NC1=CC=C(O)C=N1 AK-40830 [0,0,0,1,0,0|3,0,0]=4 26 B8R1.3 NC1=CN=C(O)C=C1 AK-48682 [0,0,0,1,0,0|3,0,0]=4 27 B8R1.3 O=C1C=CC(=NN1)Cl AK-24013 [0,0,0,1,0,0|3,0,0]=4 28 B8R1.3 O=C1C=CC(Br)=NN1 AK125403 [0,0,0,1,0,0|3,0,0]=4 29 B8R1.3 O=C1C=CC(C)=NN1 AK-33134 [0,0,0,1,0,0|3,0,0]=4 30 B8R1.3 O=C1C=CC(Cl)=CN1 AK-30015 [0,0,0,1,0,0|3,0,0]=4 31 B8R1.3 O=C1C=CC(N)=CN1 AK-30033 [0,0,0,1,0,0|3,0,0]=4 32 B8R1.3 O=C1C=CC(N)=NN1 AK113263 [0,0,0,1,0,0|3,0,0]=4 33 B8R1.3 O=C1COC(O)C=C1 AK-82130 [0,0,0,1,0,0|1,0,2]=4 34 B8R1.3 OC1=CC=C(F)C=C1 AK-48196 [0,0,0,1,0,0|3,0,0]=4 35 B8R1.3 OC1=CC=C(F)N=C1 AK-23515 [0,0,0,1,0,0|3,0,0]=4 36 B8R1.3 OC1=CC=C(N)C=C1 AK109176 [0,0,0,1,0,0|3,0,0]=4 37 B8R1.3 OC1=CC=C(N)N=C1 AK-28002 [0,0,0,1,0,0|3,0,0]=4 38 B8R1.3 OC1=CN=C(Br)C=C1 AK-25164 [0,0,0,1,0,0|3,0,0]=4 39 B8R1.3 OC1=CNC(=O)C=C1 AK-86050 [0,0,0,1,0,0|2,0,0]=3 40 B8R1.3 OC1=NC=C(Br)C=C1 AK-28009 [0,0,0,1,0,0|3,0,0]=4 41 B8R1.3 OC1=NC=C(C)C=C1 AK-25236 [0,0,0,1,0,0|3,0,0]=4 42 B8R1.3 OC1=NN=C(O)C=C1 AK-86202 [0,0,0,1,0,0|2,0,0]=3 43 B8R1.23 O=C(C1CC(N1)=O)O AK-40842 [0,0,0,1,0,0|1,0,2]=4 44 B8R1.23 O=C1CC(C1)C(=O)O AK-25641 [0,0,0,1,0,0|1,0,2]=4 45 B6R0.2 CC(\C=C(N)\C)=O AK-39642 [0,0,0,0,1,0|3,0,0]=4 46 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [0,0,0,0,1,0|1,0,2]=4 47 B6R0.2 C\C(C)=C\C(O)=O AK-65194 [0,0,0,0,1,0|2,0,0]=3 48 B6R0.2 OC(=O)CC(O)=O AK-98172 [0,0,0,0,1,0|0,0,1]=2 49 B8R0.28 O=C(O)CCCC(O)=O AK114297 [0,0,0,0,0,1|0,0,2]=3 50 B8R0.28 O=C(O)\C=C\CN(C)C AK-44120 [0,0,0,0,0,1|3,0,0]=4 51 B8R0.28 O=C(O)\C=C\CN(C)C AK164346 [0,0,0,0,0,1|3,0,0]=4 52 B7R0.3 COC(=O)CNC=O AK111067 [1,1,0,0,0,0|1,0,1]=4 53 B7R0.4 C\C=C\C=C\C([O-])=O AK-47286 [1,1,0,0,0,0|1,0,1]=4 54 B7R0.4 O=C(O)\C=C\OCC AK-46090 [1,1,0,0,0,0|1,0,1]=4 55 B7R0.16 NC(C(O)=O)C(O)=O AK-49231 [0,1,0,0,1,0|0,0,1]=3 56 B9R0.1 COC(=O)CCCC(O)=O AK-76606 [0,1,0,0,0,1|0,0,2]=4 57 B9R0.7 C[C@H](NCC(O)=O)C(O)=O AK146172 [0,1,0,0,0,1|0,0,2]=4 58 B9R0.7 NC(CCC(O)=O)C(O)=O AK-44032 [0,1,0,0,0,1|0,0,2]=4 59 B9R0.7 O=C(O)[C@@H](N)CCC(O)=O AK-44364 [0,1,0,0,0,1|0,0,2]=4 60 B9R0.7 O=C(O)[C@H](N)CCC(O)=O AK-47369 [0,1,0,0,0,1|0,0,2]=4 61 B9R0.7 OC(=O)CCC(=O)C(O)=O AK-41634 [0,1,0,0,0,1|0,0,1]=3 62 B9R0.53 CN(CC(O)=O)CC(O)=O AK-84522 [0,1,0,0,0,1|0,0,2]=4 63 B9R0.53 O=C(CC(O)=O)CC(O)=O AK-48328 [0,1,0,0,0,1|0,0,1]=3 64 B9R0.53 O=C(O)CC(N)CC(O)=O AK-81843 [0,1,0,0,0,1|0,0,2]=4 65 B9R0.23 O=C(O)CC(N)C(OC)=O AK162672 [0,2,0,0,0,0|0,0,2]=4 66 B9R0.23 O=C(O)C[C@H](N)C(OC)=O AK-41500 [0,2,0,0,0,0|0,0,2]=4 67 B9R0.24 O=C(OC)\C=C\C(OC)=O AK144836 [0,2,0,0,0,0|0,0,0]=2 68 B9R0.42 O=C(O)C(CC(OC)=O)=O AK159593 [0,2,0,0,0,0|0,0,1]=3 69 B9R0.42 O=C(O)C(N)CC(OC)=O AK109363 [0,2,0,0,0,0|0,0,2]=4 70 B9R0.42 O=C(O)[C@@H](N)CC(OC)=O AK-48824 [0,2,0,0,0,0|0,0,2]=4 71 B9R0.42 O=C(O)[C@H](C)CC(OC)=O AK-93758 [0,2,0,0,0,0|0,0,2]=4 72 B9R0.42 O=C(O)[C@H](N)CC(OC)=O AK112678 [0,2,0,0,0,0|0,0,2]=4 73 B9R0.42 [C@@H](N)(CC(=O)OC)C(O)=O AK-43922 [0,2,0,0,0,0|0,0,2]=4 74 B9R0.48 CCOC(=O)/C=C/C(O)=O AK-48066 [0,2,0,0,0,0|0,0,0]=2 75 B9R0.48 O=C(O)CCC(OCC)=O AK130461 [0,2,0,0,0,0|0,0,2]=4 76 B9R0.11 C(C(C(O)=O)(C)C)C(O)=O AK-47302 [0,2,0,0,0,0|0,0,2]=4 77 B9R0.39 N([C@H](CC(=O)O)C(=O)O)C AK-44365 [0,2,0,0,0,0|0,0,2]=4 78 B9R0.39 O=C(O)CC(C(O)=O)NC AK-47942 [0,2,0,0,0,0|0,0,2]=4 79 B9R0.79 O=C(O)[C@@H](O)[C@H](O)C(O)=O AK105884 [0,2,0,0,0,0|0,0,2]=4 80 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(O)=O AK-49760 [0,2,0,0,0,0|0,0,2]=4 81 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(O)=O AK105865 [0,2,0,0,0,0|0,0,2]=4 82 B9R0.79 O=C(O)[C@H](O)[C@@H](O)C(O)=O AK116146 [0,2,0,0,0,0|0,0,2]=4 83 B9R0.79 OC([C@@H]([C@H](C(O)=O)O)O)=O AK389895 [0,2,0,0,0,0|0,0,2]=4 84 B9R0.79 O[C@@H]([C@@H](C(O)=O)O)C(O)=O AK-50758 [0,2,0,0,0,0|0,0,2]=4 85 B7R1.2 O=C1CCC(O1)=O AK139125 [1,0,0,1,0,0|0,0,2]=4 86 B7R1.2 O=C1OC(C)=CC1 AK601784 [1,0,0,1,0,0|1,0,1]=4 87 B7R1.3 O=C1C=CC=NN1 AK-29318 [1,0,0,1,0,0|2,0,0]=4 88 B7R1.3 O=C1COCC=C1 AK120133 [1,0,0,1,0,0|1,0,1]=4 89 B7R1.3 OC1=CC=CN=C1 AK-44238 [1,0,0,1,0,0|2,0,0]=4 90 B9R1.35 BrC1=CC(=CS1)C(=O)O AK-28622 [0,0,0,1,0,1|2,0,0]=4 91 B9R1.35 C1=C(C(=O)O)SC(=N1)N AK-24488 [0,0,0,1,0,1|1,1,0]=4 92 B9R1.35 C1=C(OC(=C1)Br)C(O)=O AK-35759 [0,0,0,1,0,1|1,0,0]=3 93 B9R1.35 C1=C(OC(=C1)C)C(O)=O AK-44799 [0,0,0,1,0,1|1,0,0]=3 94 B9R1.35 C1=C(SC(=C1)C(O)=O)Cl AK-29045 [0,0,0,1,0,1|1,1,0]=4 95 B9R1.35 C1=C(SC(=N1)C)C(=O)O AK-35030 [0,0,0,1,0,1|1,1,0]=4 96 B9R1.35 CC(=O)C1=CC=C(C)O1 AK-77189 [0,0,0,1,0,1|2,0,0]=4 97 B9R1.35 CC1=CC=C(N1)C(O)=O AK100045 [0,0,0,1,0,1|2,0,0]=4 98 B9R1.35 CC1=CN=C(S1)C(=O)O AK-26650 [0,0,0,1,0,1|1,1,0]=4 99 B9R1.35 ClC1=CC(=CS1)C(=O)O AK-29222 [0,0,0,1,0,1|2,0,0]=4 100 B9R1.35 O=C(C1=CC(Br)=CS1)O AK-24697 [0,0,0,1,0,1|2,0,0]=4 101 B9R1.35 O=C(C1=CC(O)=NO1)O AK-58553 [0,0,0,1,0,1|2,0,0]=4 102 B9R1.35 O=C(C1=CC=C(Br)S1)O AK-26297 [0,0,0,1,0,1|1,1,0]=4 103 B9R1.35 O=C(C1=CC=C(C)S1)O AK-25546 [0,0,0,1,0,1|1,1,0]=4 104 B9R1.35 O=C(C1=CC=C(Cl)O1)O AK-94156 [0,0,0,1,0,1|1,0,0]=3 105 B9R1.35 O=C(C1=CC=C(F)S1)O AK-35162 [0,0,0,1,0,1|1,1,0]=4 106 B9R1.35 O=C(C1=CC=C(I)S1)O AK113691 [0,0,0,1,0,1|1,1,0]=4 107 B9R1.35 O=C(C1=CN=C(Br)S1)O AK-26941 [0,0,0,1,0,1|1,1,0]=4 108 B9R1.35 O=C(C1=CN=C(C)O1)O AK-43778 [0,0,0,1,0,1|1,0,0]=3 109 B9R1.35 O=C(C1=CNC(C)=C1)O AK-78330 [0,0,0,1,0,1|2,0,0]=4 110 B9R1.35 O=C(C1=CNC(C)=N1)O AK-78654 [0,0,0,1,0,1|2,0,0]=4 111 B9R1.35 O=C(C1=COC(Br)=N1)O AK-76031 [0,0,0,1,0,1|2,0,0]=4 112 B9R1.35 O=C(C1=COC(I)=N1)O AK-41227 [0,0,0,1,0,1|2,0,0]=4 113 B9R1.35 O=C(C1=CSC(Br)=N1)O AK-23610 [0,0,0,1,0,1|2,0,0]=4 114 B9R1.35 O=C(C1=CSC(Cl)=N1)O AK-48303 [0,0,0,1,0,1|2,0,0]=4 115 B9R1.35 O=C(C1=NC(Br)=CS1)O AK-40795 [0,0,0,1,0,1|2,0,0]=4 116 B9R1.35 O=C(C1=NC(C)=CN1)O AK-29453 [0,0,0,1,0,1|2,0,0]=4 117 B9R1.35 O=C(C1=NC=C(Br)S1)O AK122038 [0,0,0,1,0,1|1,1,0]=4 118 B9R1.35 O=C(C1CCC(O1)=O)O AK154758 [0,0,0,1,0,1|0,0,2]=4 119 B9R1.35 O=C(O)C1=CC(Br)=CO1 AK-41331 [0,0,0,1,0,1|2,0,0]=4 120 B9R1.35 O=C([C@H]1CCC(O1)=O)O AK-39191 [0,0,0,1,0,1|0,0,2]=4 121 B9R1.35 O=C1NN(C(C)=O)C=C1 AK676222 [0,0,0,1,0,1|2,0,0]=4 122 B9R1.35 OC(=O)C1=CC(Br)=CN1 AK-27737 [0,0,0,1,0,1|2,0,0]=4 123 B9R1.35 OC(=O)C1=CC(Cl)=CS1 AK-89071 [0,0,0,1,0,1|2,0,0]=4 124 B9R1.35 OC(=O)C1=CC(F)=CS1 AK-29152 [0,0,0,1,0,1|2,0,0]=4 125 B9R1.35 OC(=O)C1=CC=C(Br)N1 AK100216 [0,0,0,1,0,1|2,0,0]=4 126 B9R1.35 OC(=O)C1=CNC(=O)N1 AK-68699 [0,0,0,1,0,1|1,0,0]=3 127 B9R1.35 OC(=O)C1=COC(Cl)=N1 AK-72648 [0,0,0,1,0,1|2,0,0]=4 128 B9R1.35 OC(=O)C1=NNC(O)=C1 AK-96196 [0,0,0,1,0,1|2,0,0]=4 129 B9R1.1 C1=CC(=CC=C1CO)O AK-47325 [0,1,0,1,0,0|2,0,0]=4 130 B9R1.1 COC1=CC=C(O)C=C1 AK-46469 [0,1,0,1,0,0|2,0,0]=4 131 B9R1.1 O=C1C=CC(CO)=CN1 AK-29768 [0,1,0,1,0,0|2,0,0]=4 132 B9R1.1 O=CC1=CC=C(O)C=C1 AK-77323 [0,1,0,1,0,0|2,0,0]=4 133 B9R1.1 O=CC1=NC=C(O)C=C1 AK-34625 [0,1,0,1,0,0|2,0,0]=4 134 B9R1.1 O=CC=1C=CC(NC1)=O AK-28718 [0,1,0,1,0,0|2,0,0]=4 135 B9R1.1 OC1=CC=C(CO)N=C1 AK-68040 [0,1,0,1,0,0|2,0,0]=4 136 B9R1.1 OC1=CN=C(C=C1)OC AK-26060 [0,1,0,1,0,0|2,0,0]=4 137 B9R1.69 ClC1=CC(=O)NNC1=O AK-31896 [0,1,0,1,0,0|2,0,0]=4 138 B9R1.69 O=C1C(Br)=CC(NN1)=O AK-28485 [0,1,0,1,0,0|2,0,0]=4 139 B9R1.69 O=C1C(C)=CC(C=C1)=O AK307409 [0,1,0,1,0,0|2,0,0]=4 140 B9R1.69 O=C1C=CC(C(=C1)Cl)=O AK307578 [0,1,0,1,0,0|2,0,0]=4 141 B9R1.69 OC1=CC=C(Br)C(O)=C1 AK-61188 [0,1,0,1,0,0|2,0,0]=4 142 B9R1.69 OC1=CC=C(C)C(O)=C1 AK-81912 [0,1,0,1,0,0|2,0,0]=4 143 B9R1.69 OC1=CC=C(F)C(O)=C1 AK-46483 [0,1,0,1,0,0|2,0,0]=4 144 B9R1.69 OC1=CC=C(N)C(O)=C1 AK-96646 [0,1,0,1,0,0|2,0,0]=4 145 B9R1.69 OC1=CC=C(O)C=C1O AK164434 [0,1,0,1,0,0|1,0,1]=4 146 B5R0.5 C(C(=O)O)(=O)O AK-40231 [0,0,0,0,2,0|0,0,0]=2 147 B5R0.5 C=C(F)C(O)=O AK107642 [0,0,0,0,2,0|2,0,0]=4 148 B5R0.5 O=C(O)C(O)=O AK116416 [0,0,0,0,2,0|0,0,0]=2 149 B5R0.5 O=C([O-])C([O-])=O AK112218 [0,0,0,0,2,0|0,0,2]=4