0 B5R0.1 CC(N)CCO AK-81869 [0,0,0,0,0,0|2,0,2]=4 1 B5R0.1 CN(CCBr)C AK-35597 [0,0,0,0,0,0|3,0,1]=4 2 B5R0.1 C[C@@H](N)CC#N AK203337 [0,0,0,0,0,0|3,0,1]=4 3 B5R0.1 C[C@@H](N)CCC AK608015 [0,0,0,0,0,0|3,0,1]=4 4 B5R0.1 C[C@@H](N)CCO AK-41725 [0,0,0,0,0,0|2,0,2]=4 5 B5R0.1 C[C@@H](N)COC AK-72611 [0,0,0,0,0,0|4,0,0]=4 6 B5R0.1 C[C@@H](O)CCO AK-86774 [0,0,0,0,0,0|2,0,2]=4 7 B5R0.1 C[C@H](N)CC#N AK173140 [0,0,0,0,0,0|3,0,1]=4 8 B5R0.1 C[C@H](N)CCC AK171191 [0,0,0,0,0,0|3,0,1]=4 9 B5R0.1 C[C@H](N)CCO AK-41726 [0,0,0,0,0,0|2,0,2]=4 10 B5R0.1 NOCC(C)C AK-83418 [0,0,0,0,0,0|3,0,0]=3 11 B5R0.1 O=CCN(C)C AK136086 [0,0,0,0,0,0|2,0,0]=2 12 B5R0.1 O=CCN(C)C AK172998 [0,0,0,0,0,0|2,0,0]=2 13 B4R0.1 CC(C)ON AK-81639 [1,0,0,0,0,0|1,0,0]=2 14 B4R0.1 CC(NN)C AK-46728 [1,0,0,0,0,0|2,0,0]=3 15 B4R0.1 C[C@@H](N)CO AK-46726 [1,0,0,0,0,0|1,0,2]=4 16 B4R0.1 C[C@@H](O)CCl AK-73033 [1,0,0,0,0,0|2,0,1]=4 17 B4R0.1 C[C@@H](O)CN AK-76466 [1,0,0,0,0,0|2,0,1]=4 18 B4R0.1 C[C@@H](O)CO AK158454 [1,0,0,0,0,0|1,0,2]=4 19 B4R0.1 C[C@H](N)C#C AK167739 [1,0,0,0,0,0|2,0,1]=4 20 B4R0.1 C[C@H](N)CN AK-51561 [1,0,0,0,0,0|2,0,1]=4 21 B4R0.1 C[C@H](O)CN AK-72977 [1,0,0,0,0,0|2,0,1]=4 22 B4R0.1 C[C@H](O)CO AK111153 [1,0,0,0,0,0|1,0,2]=4 23 B4R0.1 NC(C)CO AK-46466 [1,0,0,0,0,0|1,0,2]=4 24 B4R0.1 ONC(C)C AK117015 [1,0,0,0,0,0|1,0,1]=3 25 B4R0.2 C=CCCN AK165308 [1,0,0,0,0,0|3,0,0]=4 26 B4R0.2 NNCCC AK-76893 [1,0,0,0,0,0|3,0,0]=4 27 B6R0.1 C=CC[C@@H](N)CO AK684514 [0,1,0,0,0,0|3,0,0]=4 28 B6R0.2 C(C(=O)O)N(C)C AK-41194 [0,1,0,0,0,0|2,0,0]=3 29 B6R0.2 CC(C)CB(O)O AK-26354 [0,1,0,0,0,0|2,0,1]=4 30 B6R0.2 CC(C)NC(C)C AK101661 [0,1,0,0,0,0|2,0,1]=4 31 B6R0.2 CC(NC(C)C)=O AK-86542 [0,1,0,0,0,0|1,0,0]=2 32 B6R0.2 CC(\C=C(N)\C)=O AK-39642 [0,1,0,0,0,0|2,0,1]=4 33 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [0,1,0,0,0,0|2,0,0]=3 34 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [0,1,0,0,0,0|2,0,0]=3 35 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [0,1,0,0,0,0|2,0,0]=3 36 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [0,1,0,0,0,0|2,0,0]=3 37 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [0,1,0,0,0,0|2,0,0]=3 38 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [0,1,0,0,0,0|2,0,0]=3 39 B6R0.2 C\C(C)=C\C(O)=O AK-65194 [0,1,0,0,0,0|1,0,1]=3 40 B6R0.2 NC(C)CC(C)C AK205814 [0,1,0,0,0,0|2,0,1]=4 41 B6R0.2 O=C([O-])C[S+](C)C AK543883 [0,1,0,0,0,0|2,0,0]=3 42 B6R0.2 S=C(N)CN(C)C AK-74196 [0,1,0,0,0,0|2,1,0]=4 43 B6R0.3 C(C(C(C)C)N)O AK-46643 [0,1,0,0,0,0|1,0,2]=4 44 B6R0.3 CC(C)C(N)CO AK-62680 [0,1,0,0,0,0|1,0,2]=4 45 B6R0.3 CC(C)\C(N)=N\O AK117017 [0,1,0,0,0,0|2,0,1]=4 46 B6R0.3 [C@@H](N)(C(C)C)CO AK-46511 [0,1,0,0,0,0|1,0,2]=4 47 B6R0.4 CC(C)NCCCl AK110294 [0,1,0,0,0,0|2,0,1]=4 48 B6R0.4 CC(C)OCCBr AK110255 [0,1,0,0,0,0|1,0,1]=3 49 B6R0.5 CC(C)(N)CCO AK146046 [0,1,0,0,0,0|1,0,2]=4 50 B6R1.2 CC1=NN=CO1 AK-50870 [0,0,0,1,0,0|2,0,1]=4 51 B6R1.2 CC1CNCC1 AK-46149 [0,0,0,1,0,0|2,0,1]=4 52 B6R1.2 C[C@@H]1CCCN1 AK-28779 [0,0,0,1,0,0|2,0,1]=4 53 B6R1.2 C[C@@H]1CNCC1 AK-45142 [0,0,0,1,0,0|2,0,1]=4 54 B6R1.2 N1[C@@H](C)CCC1 AK-30035 [0,0,0,1,0,0|2,0,1]=4 55 B6R1.2 NC1CC=CC1 AK-44792 [0,0,0,1,0,0|3,0,0]=4 56 B6R1.3 NCCC1CC1 AK-88169 [0,0,0,1,0,0|2,0,1]=4 57 B6R1.3 NOCC1CC1 AK110167 [0,0,0,1,0,0|3,0,0]=4 58 B6R1.5 NC1CC(=O)C1 AK-41683 [0,0,0,1,0,0|2,0,0]=3 59 B6R1.5 NC1CC(C)C1 AK131965 [0,0,0,1,0,0|2,0,1]=4 60 B6R1.10 CC1(C)CNC1 AK139188 [0,0,0,1,0,0|3,0,0]=4 61 B3R0.1 CCNC AK325076 [2,0,0,0,0,0|1,0,1]=4 62 B3R0.1 CONC AK-41541 [2,0,0,0,0,0|1,0,1]=4 63 B3R0.1 NOCC AK-45000 [2,0,0,0,0,0|1,0,0]=3 64 B3R0.1 ONCC AK162979 [2,0,0,0,0,0|1,0,1]=4 65 B3R0.2 CB(O)O AK-47269 [2,0,0,0,0,0|2,0,0]=4 66 B3R0.2 CC(N)=O AK-97258 [2,0,0,0,0,0|1,0,1]=4 67 B3R0.2 CC(O)=O AK-76644 [2,0,0,0,0,0|1,0,1]=4 68 B3R0.2 CC(O)=O AK111414 [2,0,0,0,0,0|1,0,1]=4 69 B3R0.2 CC([O-])=O AK-98692 [2,0,0,0,0,0|1,0,1]=4 70 B5R0.3 C=C[C@H](N)CO AK-78923 [1,1,0,0,0,0|2,0,0]=4 71 B5R0.3 CC(CCl)CBr AK112650 [1,1,0,0,0,0|1,0,1]=4 72 B5R0.3 C[C@@H](OC)CN AK153940 [1,1,0,0,0,0|0,0,1]=3 73 B5R0.3 NOC(C=C)C AK550274 [1,1,0,0,0,0|1,0,1]=4 74 B5R0.3 O=C[C@H](O)CO AK122382 [1,1,0,0,0,0|1,0,0]=3 75 B5R0.4 CC(C)(C)CN AK-64580 [1,1,0,0,0,0|1,0,1]=4 76 B5R0.4 CC(C)(C)ON AK110566 [1,1,0,0,0,0|1,0,0]=3 77 B5R0.4 CC(C)(N)C#N AK-76956 [1,1,0,0,0,0|1,0,1]=4 78 B5R0.4 CC(O)(C)CN AK-37803 [1,1,0,0,0,0|1,0,1]=4 79 B5R0.4 CC(O)(C)CO AK112021 [1,1,0,0,0,0|0,0,2]=4 80 B5R0.4 NNC(C)(C)C AK113700 [1,1,0,0,0,0|2,0,0]=4 81 B5R0.4 ONC(C)(C)C AK-47440 [1,1,0,0,0,0|1,0,1]=4 82 B5R0.4 ONC(C)(C)C AK118975 [1,1,0,0,0,0|1,0,1]=4 83 B5R0.5 CC(B(O)O)C AK-46096 [1,1,0,0,0,0|1,0,1]=4 84 B5R0.5 CC(C)C(N)=O AK-80490 [1,1,0,0,0,0|0,0,0]=2 85 B5R0.5 CC(O)C([O-])=O AK114515 [1,1,0,0,0,0|1,0,0]=3 86 B5R0.5 C[C@@H](N)C(N)=O AK-34818 [1,1,0,0,0,0|1,0,0]=3 87 B5R0.5 C[C@@H](N)C(O)=O AK-47635 [1,1,0,0,0,0|1,0,0]=3 88 B5R0.5 C[C@H](N)C(N)=O AK-46287 [1,1,0,0,0,0|1,0,0]=3 89 B5R0.5 C[C@H](O)C([O-])=O AK121770 [1,1,0,0,0,0|1,0,0]=3 90 B5R0.5 N[C@@H](C(=O)N)C AK-26287 [1,1,0,0,0,0|1,0,0]=3 91 B5R0.5 N[C@@H](C)C(O)=O AK-49082 [1,1,0,0,0,0|1,0,0]=3 92 B5R0.5 N[C@@H](C)C(O)=O AK650445 [1,1,0,0,0,0|1,0,0]=3 93 B5R0.5 O=C([O-])C(Cl)Cl AK161750 [1,1,0,0,0,0|2,0,0]=4 94 B5R0.2 C=CCCCO AK325629 [1,1,0,0,0,0|2,0,0]=4 95 B5R0.2 CNOCCN AK155896 [1,1,0,0,0,0|2,0,0]=4 96 B7R0.2 CCC(N)CC(O)=O AK-45971 [0,2,0,0,0,0|2,0,0]=4 97 B7R0.2 CC[C@@H](N)CC(O)=O AK131267 [0,2,0,0,0,0|2,0,0]=4 98 B7R0.2 CC[C@H](N)CC(O)=O AK548217 [0,2,0,0,0,0|2,0,0]=4 99 B7R0.2 CN(C)C=C(C)C=O AK-79155 [0,2,0,0,0,0|2,0,0]=4 100 B7R0.2 C[C@@H](N)CC(OC)=O AK175410 [0,2,0,0,0,0|2,0,0]=4 101 B7R0.2 C[C@@H](O)CC(OC)=O AK-54453 [0,2,0,0,0,0|2,0,0]=4 102 B7R0.2 C[C@H](O)CC(OC)=O AK-48318 [0,2,0,0,0,0|2,0,0]=4 103 B7R0.2 N[C@@H](CO)CC(O)=O AK-23884 [0,2,0,0,0,0|2,0,0]=4 104 B7R0.2 O=C(NN)CN(C)C AK-86297 [0,2,0,0,0,0|2,0,0]=4 105 B7R0.2 O=C(O)C[C@H](N)CO AK-72526 [0,2,0,0,0,0|2,0,0]=4 106 B7R0.2 OCC(OC(C)C)=O AK-48397 [0,2,0,0,0,0|0,0,0]=2 107 B7R0.5 CC(C)C(OCCl)=O AK163215 [0,2,0,0,0,0|1,0,1]=4 108 B7R0.9 CC(C)(N)CC(O)=O AK-40032 [0,2,0,0,0,0|1,0,0]=3 109 B7R0.9 CS(=O)(OC(C)C)=O AK117725 [0,2,0,0,0,0|1,0,0]=3 110 B7R0.9 NC(CC(=O)O)(C)C AK-35892 [0,2,0,0,0,0|1,0,0]=3 111 B7R0.9 NC(OC(C)(C)C)=O AK-40118 [0,2,0,0,0,0|0,0,0]=2 112 B7R0.9 O=C([O-])C[N+](C)(C)C AK161873 [0,2,0,0,0,0|2,0,0]=4 113 B7R0.16 CC(C)C(C(O)=O)=O AK-82417 [0,2,0,0,0,0|1,0,0]=3 114 B7R0.16 CC(C)C(C([O-])=O)=O AK109059 [0,2,0,0,0,0|1,0,0]=3 115 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [0,2,0,0,0,0|1,0,0]=3 116 B7R0.16 CC(C)C(O)C(O)=O AK140040 [0,2,0,0,0,0|1,0,0]=3 117 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [0,2,0,0,0,0|1,0,0]=3 118 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [0,2,0,0,0,0|1,0,0]=3 119 B7R0.16 CN(C(C(=O)O)=O)C AK-49052 [0,2,0,0,0,0|2,0,0]=4 120 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O AK-44858 [0,2,0,0,0,0|2,0,0]=4 121 B7R0.16 C[C@H](N(C)C)C(O)=O AK130686 [0,2,0,0,0,0|2,0,0]=4 122 B7R0.16 C[C@H](O)[C@@H](N)C(O)=O AK-76468 [0,2,0,0,0,0|2,0,0]=4 123 B7R0.16 N[C@@H]([C@@H](O)C)C(O)=O AK-51518 [0,2,0,0,0,0|2,0,0]=4 124 B7R0.16 N[C@@H]([C@H](O)C)C(N)=O AK-81288 [0,2,0,0,0,0|2,0,0]=4 125 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O AK-46647 [0,2,0,0,0,0|2,0,0]=4 126 B7R0.16 N[C@H](C(C)C)C(N)=O AK-49356 [0,2,0,0,0,0|1,0,0]=3 127 B7R0.16 N[C@H]([C@H](O)C)C(O)=O AK-47520 [0,2,0,0,0,0|2,0,0]=4 128 B7R0.16 [C@H](N)(C(C)C)C(N)=O AK-81293 [0,2,0,0,0,0|1,0,0]=3 129 B7R0.6 CC(NNC(C)C)=O AK118752 [0,2,0,0,0,0|1,0,0]=3 130 B7R0.6 C[S+](CCC(O)=O)C AK114711 [0,2,0,0,0,0|2,0,0]=4 131 B7R0.6 O=C(O)CCN(C)C AK-33348 [0,2,0,0,0,0|2,0,0]=4 132 B5R1.3 CNC1CC1 AK-50625 [1,0,0,1,0,0|1,0,1]=4 133 B5R1.3 NNC1CC1 AK-77851 [1,0,0,1,0,0|2,0,0]=4 134 B7R1.1 OCC1CC=CC1 AK-48070 [0,1,0,1,0,0|2,0,0]=4 135 B7R1.1 OCC1OCCC1 AK106959 [0,1,0,1,0,0|1,0,1]=4 136 B7R1.1 OCC1OCOC1 AK112875 [0,1,0,1,0,0|0,0,2]=4 137 B7R1.2 FC1COC(=O)O1 AK111108 [0,1,0,1,0,0|1,0,0]=3 138 B7R1.2 N[C@@H]1COC(C1)=O AK-41710 [0,1,0,1,0,0|1,0,0]=3 139 B7R1.2 N[C@H]1COC(C1)=O AK-43928 [0,1,0,1,0,0|1,0,0]=3 140 B7R1.2 O=C1CC(C)=NN1 AK-28727 [0,1,0,1,0,0|1,0,1]=4 141 B7R1.2 O=C1CCC(O1)=O AK139125 [0,1,0,1,0,0|1,0,1]=4 142 B7R1.2 O=C1COC(C)=C1 AK142223 [0,1,0,1,0,0|0,0,2]=4 143 B7R1.2 O=C1NCC(O)C1 AK-64271 [0,1,0,1,0,0|2,0,0]=4 144 B7R1.2 O=C1NC[C@@H](N)C1 AK159176 [0,1,0,1,0,0|2,0,0]=4 145 B7R1.2 O=C1NC[C@H](O)C1 AK-34216 [0,1,0,1,0,0|2,0,0]=4 146 B7R1.2 O=C1NOC(C)=C1 AK158281 [0,1,0,1,0,0|0,0,2]=4 147 B7R1.2 O=C1OC(C)=CC1 AK601784 [0,1,0,1,0,0|0,0,1]=3 148 B7R1.2 O=C1OC(C)CC1 AK117314 [0,1,0,1,0,0|0,0,0]=2 149 B7R1.2 O=C1OC[C@@H](C)N1 AK115788 [0,1,0,1,0,0|1,0,0]=3 150 B7R1.2 O=C1OC[C@@H](C)O1 AK109386 [0,1,0,1,0,0|0,0,0]=2 151 B7R1.2 O=C1OC[C@H](C)O1 AK109427 [0,1,0,1,0,0|0,0,0]=2 152 B7R1.2 O[C@@H]1CNC(=O)C1 AK-36094 [0,1,0,1,0,0|2,0,0]=4 153 B7R1.3 CC1CNCCO1 AK100672 [0,1,0,1,0,0|1,0,1]=4 154 B7R1.3 C[C@@H]1CNCCO1 AK-59893 [0,1,0,1,0,0|1,0,1]=4 155 B7R1.3 C[C@H]1CNCCO1 AK-42092 [0,1,0,1,0,0|1,0,1]=4 156 B7R1.6 CCOC1CNC1 AK-71516 [0,1,0,1,0,0|1,0,1]=4 157 B7R1.6 CCOC1CNC1 AK-92383 [0,1,0,1,0,0|1,0,1]=4 158 B7R1.10 N#CC1CC(C1)=O AK-33992 [0,1,0,1,0,0|1,0,1]=4 159 B7R1.10 O=C1CC(CBr)C1 AK135042 [0,1,0,1,0,0|1,0,0]=3 160 B7R1.12 O=C(C1C(F)C1)O AK-73995 [0,1,0,1,0,0|2,0,0]=4 161 B7R1.12 O=C([C@H]1[C@@H](F)C1)O AK161119 [0,1,0,1,0,0|2,0,0]=4 162 B7R1.12 O=C([C@H]1[C@H](F)C1)O AK161248 [0,1,0,1,0,0|2,0,0]=4