0 B7R0.6 C(C(C)=O)CC(O)=O AK-73018 [0,0,0,0,0,0|1,0,1]=2 1 B7R0.6 CC(=O)NCC(O)=O AK-49883 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.6 CC(NNC(C)C)=O AK118752 [0,0,0,0,0,0|3,0,0]=3 3 B7R0.6 C[S+](CCC(O)=O)C AK114711 [0,0,0,0,0,0|1,0,0]=1 4 B7R0.6 O=C(O)CCN(C)C AK-33348 [0,0,0,0,0,0|1,0,0]=1 5 B7R0.6 O=C(O)CNC(N)=N AK144672 [0,0,0,0,0,0|3,0,1]=4 6 B7R0.6 O=C([O-])CCC([O-])=O AK397848 [0,0,0,0,0,0|2,0,2]=4 7 B6R0.4 CC(C)NCCCl AK110294 [1,0,0,0,0,0|2,0,1]=4 8 B6R0.4 CC(C)OCCBr AK110255 [1,0,0,0,0,0|2,0,1]=4 9 B6R0.4 CC(CCCCl)=O AK-48368 [1,0,0,0,0,0|2,0,0]=3 10 B6R0.4 CC(OCCBr)=O AK165045 [1,0,0,0,0,0|3,0,0]=4 11 B6R0.4 CCCCB(O)O AK-44016 [1,0,0,0,0,0|1,0,1]=3 12 B6R0.4 CCCCC([O-])=O AK163205 [1,0,0,0,0,0|0,0,1]=2 13 B6R0.4 CN(C)CCCBr AK-35747 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.4 CN(C)CCCCl AK-25287 [1,0,0,0,0,0|2,0,1]=4 15 B6R0.4 CN(C)CCCCl AK113440 [1,0,0,0,0,0|2,0,1]=4 16 B6R0.4 CN(CCNC)C AK-64867 [1,0,0,0,0,0|3,0,0]=4 17 B6R0.4 NC(OCCC)=O AK116320 [1,0,0,0,0,0|2,0,0]=3 18 B6R0.4 O=C(N)NCCO AK121931 [1,0,0,0,0,0|3,0,0]=4 19 B6R0.4 O=C(O)CCC#N AK-47909 [1,0,0,0,0,0|1,0,1]=3 20 B6R0.4 O=C(O)CCCCl AK113749 [1,0,0,0,0,0|1,0,0]=2 21 B6R0.4 O=C(O)CCCN AK-43987 [1,0,0,0,0,0|1,0,0]=2 22 B6R0.4 O=C(O)CCNC AK155866 [1,0,0,0,0,0|1,0,0]=2 23 B6R0.4 O=C(O)CCOC AK-88477 [1,0,0,0,0,0|1,0,0]=2 24 B6R0.4 OC(=O)CCC#C AK-32594 [1,0,0,0,0,0|0,0,2]=3 25 B6R0.4 OCNCC(=O)[O-] AK-79027 [1,0,0,0,0,0|2,0,1]=4 26 B8R0.9 C(C(OC)=O)CC(O)=O AK-47290 [0,1,0,0,0,0|1,0,1]=3 27 B8R0.9 C=CC(OCC(O)C)=O AK110453 [0,1,0,0,0,0|3,0,0]=4 28 B8R0.9 CC\C(C)=C\CC(O)=O AK146168 [0,1,0,0,0,0|0,0,2]=3 29 B8R0.9 O=C(O)CCC(CN)=O AK-30504 [0,1,0,0,0,0|1,0,1]=3 30 B8R0.9 O=C(O)CNC(CN)=O AK-46058 [0,1,0,0,0,0|2,0,1]=4 31 B8R0.9 O=C(O)CNC(OC)=O AK158445 [0,1,0,0,0,0|2,0,1]=4 32 B8R0.9 O=S(CCC(OC)=O)[O-] AK115883 [0,1,0,0,0,0|3,0,0]=4 33 B8R0.23 C(=O)([C@@H](NC(=O)C)C)O AK-44154 [0,1,0,0,0,0|2,0,1]=4 34 B8R0.23 C(C(C(O)=O)N)C(C)C AK-47516 [0,1,0,0,0,0|0,0,0]=1 35 B8R0.23 CC(C)C(N)CC(O)=O AK124272 [0,1,0,0,0,0|0,0,0]=1 36 B8R0.23 CC(C)C[C@@H](O)C(O)=O AK-90931 [0,1,0,0,0,0|0,0,0]=1 37 B8R0.23 CC(C)C[C@H](Br)C(O)=O AK549141 [0,1,0,0,0,0|0,0,0]=1 38 B8R0.23 CC(C)C[C@H](N)C(O)=O AK-81271 [0,1,0,0,0,0|0,0,0]=1 39 B8R0.23 CC(C)C[C@H](O)C(O)=O AK-58745 [0,1,0,0,0,0|0,0,0]=1 40 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK-86154 [0,1,0,0,0,0|0,0,0]=1 41 B8R0.23 CC(C)[C@@H](N)CC(O)=O AK162605 [0,1,0,0,0,0|0,0,0]=1 42 B8R0.23 CC(C)[C@H](N)CC(O)=O AK-45075 [0,1,0,0,0,0|0,0,0]=1 43 B8R0.23 CC(C)[C@H](N)CC(O)=O AK115403 [0,1,0,0,0,0|0,0,0]=1 44 B8R0.23 CC(CC(N(C)C)=O)=O AK129044 [0,1,0,0,0,0|2,0,1]=4 45 B8R0.23 C[C@@H](NC(C)=O)C(O)=O AK-80484 [0,1,0,0,0,0|2,0,1]=4 46 B8R0.23 C[C@@H](O)[C@H](N)CC(O)=O AK-23909 [0,1,0,0,0,0|1,0,0]=2 47 B8R0.23 NC(CC(N)=O)C(O)=O AK-44638 [0,1,0,0,0,0|2,0,1]=4 48 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK-81270 [0,1,0,0,0,0|1,0,0]=2 49 B8R0.23 N[C@@H](CC(C)C)C(N)=O AK325911 [0,1,0,0,0,0|1,0,0]=2 50 B8R0.23 N[C@@H](CC(O)=O)C(O)=O AK-81235 [0,1,0,0,0,0|2,0,1]=4 51 B8R0.23 N[C@H](CC(C)C)C(O)=O AK-49689 [0,1,0,0,0,0|0,0,0]=1 52 B8R0.23 N[C@H](CC(N)=O)C(=O)O AK-54079 [0,1,0,0,0,0|2,0,1]=4 53 B8R0.23 N[C@H](CC(O)=O)C(O)=O AK-47468 [0,1,0,0,0,0|2,0,1]=4 54 B8R0.23 O=C(O)C(C)CC(O)=O AK114636 [0,1,0,0,0,0|2,0,1]=4 55 B8R0.23 O=C(O)[C@@H](N)CC(N)=O AK143332 [0,1,0,0,0,0|2,0,1]=4 56 B8R0.23 O=C(O)[C@@H](O)CC(O)=O AK-77850 [0,1,0,0,0,0|2,0,1]=4 57 B8R0.23 O=C(O)[C@H](O)CC(O)=O AK-88657 [0,1,0,0,0,0|2,0,1]=4 58 B8R0.29 CC(C)(C)OCC(O)=O AK-57788 [0,1,0,0,0,0|1,0,0]=2 59 B8R0.29 N[S](=O)(=O)CCC(=O)O AK-39876 [0,1,0,0,0,0|3,0,0]=4 60 B8R0.29 O=C(O)CCS(=O)(C)=O AK125200 [0,1,0,0,0,0|2,0,0]=3 61 B8R0.29 O=C(O)CNC(C)(C)C AK-75739 [0,1,0,0,0,0|1,0,0]=2 62 B8R0.29 OC(=O)CCC(F)(F)F AK-50531 [0,1,0,0,0,0|2,0,0]=3 63 B8R1.3 C1C(CCC(C1)O)N AK-39542 [0,0,0,1,0,0|2,0,1]=4 64 B8R1.3 CN1CCC(=O)CC1 AK-39177 [0,0,0,1,0,0|2,0,0]=3 65 B8R1.3 C[C@@H]1CO[C@@H](C)CN1 AK554540 [0,0,0,1,0,0|2,0,1]=4 66 B8R1.3 C[C@@H]1CO[C@H](C)CN1 AK144819 [0,0,0,1,0,0|2,0,1]=4 67 B8R1.3 C[C@H]1CO[C@@H](C)CN1 AK144820 [0,0,0,1,0,0|2,0,1]=4 68 B8R1.3 N[C@H]1CC[C@@H](C)CC1 AK139194 [0,0,0,1,0,0|2,0,1]=4 69 B8R1.3 N[C@H]1CC[C@@H](CC1)O AK-26050 [0,0,0,1,0,0|2,0,1]=4 70 B8R1.3 N[C@H]1CC[C@H](C)CC1 AK114539 [0,0,0,1,0,0|2,0,1]=4 71 B8R1.3 O=C1CCC(=O)CC1 AK-47423 [0,0,0,1,0,0|2,0,1]=4 72 B8R1.3 O=C1CCC(C)=NN1 AK-88553 [0,0,0,1,0,0|2,0,1]=4 73 B8R1.3 O=C1CCC(N)CC1 AK-46313 [0,0,0,1,0,0|2,0,0]=3 74 B8R1.3 O=C1NCC(N)CC1 AK132996 [0,0,0,1,0,0|2,0,0]=3 75 B8R1.3 O=C1NCC(O)CC1 AK-54796 [0,0,0,1,0,0|2,0,0]=3 76 B8R1.3 O=C1NC[C@@H](N)CC1 AK121888 [0,0,0,1,0,0|2,0,0]=3 77 B8R1.3 O=C1NC[C@@H](O)CC1 AK-76841 [0,0,0,1,0,0|2,0,0]=3 78 B8R1.3 OC1CCC(=O)CC1 AK-46440 [0,0,0,1,0,0|2,0,0]=3 79 B8R1.3 OC1CCC(O)CC1 AK114734 [0,0,0,1,0,0|2,0,1]=4 80 B8R1.3 OC1CCN(C)CC1 AK-32773 [0,0,0,1,0,0|2,0,1]=4 81 B8R1.3 O[C@H]1CC[C@@H](N)CC1 AK-48343 [0,0,0,1,0,0|2,0,1]=4 82 B8R1.3 O[C@H]1CC[C@H](N)CC1 AK-39826 [0,0,0,1,0,0|2,0,1]=4 83 B8R1.3 O[C@H]1CC[C@H](O)CC1 AK115903 [0,0,0,1,0,0|2,0,1]=4 84 B8R1.23 CC(N1CC(O)C1)=O AK-40495 [0,0,0,1,0,0|3,0,0]=4 85 B8R1.23 O=C(C1CC(N1)=O)O AK-40842 [0,0,0,1,0,0|2,0,1]=4 86 B8R1.23 O=C(C1CC(O)C1)O AK-51692 [0,0,0,1,0,0|1,0,0]=2 87 B8R1.23 O=C(C1CN(C)C1)O AK-67585 [0,0,0,1,0,0|1,0,0]=2 88 B8R1.23 O=C([C@H]1C[C@@H](N)C1)O AK-29496 [0,0,0,1,0,0|1,0,0]=2 89 B8R1.23 O=C([C@H]1C[C@@H](O)C1)O AK-67699 [0,0,0,1,0,0|1,0,0]=2 90 B8R1.23 O=C([C@H]1C[C@H](O)C1)O AK129703 [0,0,0,1,0,0|1,0,0]=2 91 B8R1.23 O=C1CC(C1)C(=O)O AK-25641 [0,0,0,1,0,0|1,0,1]=3 92 B8R1.51 CC1(C)CCC(=O)N1 AK-90081 [0,0,0,1,0,0|1,0,0]=2 93 B8R1.51 NC1CCS(C1)(=O)=O AK-81662 [0,0,0,1,0,0|2,0,1]=4 94 B8R1.51 N[C@@H]1CCS(C1)(=O)=O AK210018 [0,0,0,1,0,0|2,0,1]=4 95 B8R1.51 O=C1NCC(C)(C)C1 AK118621 [0,0,0,1,0,0|2,0,0]=3 96 B8R1.51 O=C1OC(C)(C)CC1 AK-44637 [0,0,0,1,0,0|0,0,0]=1 97 B8R1.77 CC1(C)CC1C(O)=O AK-36306 [0,0,0,1,0,0|0,0,0]=1 98 B8R1.77 O=C([C@@H]1C(C)(C)C1)O AK-87982 [0,0,0,1,0,0|0,0,0]=1 99 B6R0.2 C(C(=O)O)N(C)C AK-41194 [0,0,0,0,1,0|1,0,0]=2 100 B6R0.2 CC(C)CB(O)O AK-26354 [0,0,0,0,1,0|1,0,1]=3 101 B6R0.2 CC(NC(C)C)=O AK-86542 [0,0,0,0,1,0|2,0,0]=3 102 B6R0.2 C[C@@H](N)CC(O)=O AK-44656 [0,0,0,0,1,0|1,0,0]=2 103 B6R0.2 C[C@@H](N)CC(O)=O AK112818 [0,0,0,0,1,0|1,0,0]=2 104 B6R0.2 C[C@@H](O)CC(O)=O AK-89074 [0,0,0,0,1,0|1,0,0]=2 105 B6R0.2 C[C@@H](O)CC([O-])=O AK-51650 [0,0,0,0,1,0|1,0,1]=3 106 B6R0.2 C[C@H](N)CC(O)=O AK-34921 [0,0,0,0,1,0|1,0,0]=2 107 B6R0.2 C[C@H](N)CC(O)=O AK-75919 [0,0,0,0,1,0|1,0,0]=2 108 B6R0.2 C\C(C)=C\C(O)=O AK-65194 [0,0,0,0,1,0|0,0,2]=3 109 B6R0.2 NC(C)CC(C)C AK205814 [0,0,0,0,1,0|2,0,1]=4 110 B6R0.2 O=C([O-])C[S+](C)C AK543883 [0,0,0,0,1,0|1,0,1]=3 111 B6R0.2 OC(=O)CC(O)=O AK-98172 [0,0,0,0,1,0|2,0,1]=4 112 B6R0.2 S=C(N)CN(C)C AK-74196 [0,0,0,0,1,0|2,1,0]=4 113 B8R0.28 O=C(O)CCCC(O)=O AK114297 [0,0,0,0,0,1|2,0,1]=4 114 B8R0.28 O=C(O)CCCN(C)C AK-50053 [0,0,0,0,0,1|1,0,0]=2 115 B8R0.28 O=C(O)\C=C\CN(C)C AK-44120 [0,0,0,0,0,1|1,0,1]=3 116 B8R0.28 O=C(O)\C=C\CN(C)C AK164346 [0,0,0,0,0,1|1,0,1]=3 117 B5R0.1 C#CCC(O)=O AK106962 [2,0,0,0,0,0|0,0,2]=4 118 B5R0.1 C(C(=O)O)NC AK-47434 [2,0,0,0,0,0|1,0,0]=3 119 B5R0.1 CC#CC(O)=O AK-49957 [2,0,0,0,0,0|0,0,2]=4 120 B5R0.1 CC(N)CCO AK-81869 [2,0,0,0,0,0|1,0,0]=3 121 B5R0.1 CCCB(O)O AK-47948 [2,0,0,0,0,0|1,0,1]=4 122 B5R0.1 CN(CCBr)C AK-35597 [2,0,0,0,0,0|2,0,0]=4 123 B5R0.1 CNCC(N)=O AK-90265 [2,0,0,0,0,0|2,0,0]=4 124 B5R0.1 C[C@@H](N)CCC AK608015 [2,0,0,0,0,0|1,0,1]=4 125 B5R0.1 C[C@@H](N)CCO AK-41725 [2,0,0,0,0,0|1,0,0]=3 126 B5R0.1 C[C@@H](O)CCO AK-86774 [2,0,0,0,0,0|1,0,0]=3 127 B5R0.1 C[C@H](N)CCC AK171191 [2,0,0,0,0,0|1,0,1]=4 128 B5R0.1 C[C@H](N)CCO AK-41726 [2,0,0,0,0,0|1,0,0]=3 129 B5R0.1 NCCC(N)=O AK-26218 [2,0,0,0,0,0|2,0,0]=4 130 B5R0.1 NCCC(O)=O AK-41261 [2,0,0,0,0,0|1,0,0]=3 131 B5R0.1 NOCC(C)C AK-83418 [2,0,0,0,0,0|2,0,0]=4 132 B5R0.1 O=C(N)CSC AK-34209 [2,0,0,0,0,0|2,0,0]=4 133 B5R0.1 O=CCN(C)C AK136086 [2,0,0,0,0,0|1,0,0]=3 134 B5R0.1 O=CCN(C)C AK172998 [2,0,0,0,0,0|1,0,0]=3 135 B5R0.1 O=P(CCN)O AK477259 [2,0,0,0,0,0|2,0,0]=4 136 B5R0.2 C=CCCCO AK325629 [2,0,0,0,0,0|2,0,0]=4 137 B5R0.2 NOCCCC AK-85835 [2,0,0,0,0,0|2,0,0]=4 138 B5R0.2 OCCCCN AK-58038 [2,0,0,0,0,0|1,0,1]=4 139 B5R0.2 OCCCNC AK112615 [2,0,0,0,0,0|1,0,1]=4 140 B7R0.2 CCC(N)CC(O)=O AK-45971 [1,1,0,0,0,0|0,0,0]=2 141 B7R0.2 CC[C@@H](N)CC(O)=O AK131267 [1,1,0,0,0,0|0,0,0]=2 142 B7R0.2 CC[C@H](N)CC(O)=O AK548217 [1,1,0,0,0,0|0,0,0]=2 143 B7R0.2 N[C@@H](CC(C)C)CO AK-47555 [1,1,0,0,0,0|0,0,1]=3 144 B7R0.2 N[C@@H](CO)CC(O)=O AK-23884 [1,1,0,0,0,0|1,0,0]=3 145 B7R0.2 N[C@H](CC(C)C)CO AK-43973 [1,1,0,0,0,0|0,0,1]=3 146 B7R0.2 O=C(O)CC(OC)=O AK-77136 [1,1,0,0,0,0|1,0,1]=4 147 B7R0.2 O=C(O)C[C@H](N)CO AK-72526 [1,1,0,0,0,0|1,0,0]=3 148 B7R0.3 CCCCC(NN)=O AK114657 [1,1,0,0,0,0|1,0,0]=3 149 B7R0.3 CCCCC(O)CO AK161793 [1,1,0,0,0,0|0,0,2]=4 150 B7R0.3 O=C(OC)CCCBr AK-94853 [1,1,0,0,0,0|1,0,0]=3 151 B7R0.3 O=C(OC)CCNC AK-85857 [1,1,0,0,0,0|1,0,0]=3 152 B7R0.4 C#CCCCC(O)=O AK112298 [1,1,0,0,0,0|0,0,1]=3 153 B7R0.4 C(CCC#N)C(O)=O AK-40359 [1,1,0,0,0,0|0,0,1]=3 154 B7R0.4 CC(O)CNCCO AK142435 [1,1,0,0,0,0|1,0,1]=4 155 B7R0.4 CC(OCCCCl)=O AK167628 [1,1,0,0,0,0|2,0,0]=4 156 B7R0.4 CCCCCB(O)O AK-46118 [1,1,0,0,0,0|1,0,1]=4 157 B7R0.4 COCCCC(O)=O AK-76729 [1,1,0,0,0,0|0,0,0]=2 158 B7R0.4 NC(OCCCC)=O AK116656 [1,1,0,0,0,0|1,0,0]=3 159 B7R0.4 O=C(N)COCCCl AK113880 [1,1,0,0,0,0|2,0,0]=4 160 B7R0.4 O=C(O)CCCCBr AK113954 [1,1,0,0,0,0|0,0,0]=2 161 B7R0.4 O=C(O)CCCCCl AK139351 [1,1,0,0,0,0|0,0,0]=2 162 B7R0.4 O=C(O)CCCCO AK198817 [1,1,0,0,0,0|0,0,0]=2 163 B7R0.4 O=C(O)\C=C\OCC AK-46090 [1,1,0,0,0,0|0,0,2]=4 164 B7R0.5 C#CCC(N)C(O)=O AK323755 [1,1,0,0,0,0|0,0,2]=4 165 B7R0.5 C#CC[C@@H](N)C(O)=O AK107685 [1,1,0,0,0,0|0,0,2]=4 166 B7R0.5 C#CC[C@@H](N)C(O)=O AK158803 [1,1,0,0,0,0|0,0,2]=4 167 B7R0.5 C#CC[C@H](N)C(O)=O AK-93444 [1,1,0,0,0,0|0,0,2]=4 168 B7R0.5 C#CC[C@H](N)C(O)=O AK110719 [1,1,0,0,0,0|0,0,2]=4 169 B7R0.5 C=CC[C@@H](N)C(O)=O AK-26105 [1,1,0,0,0,0|0,0,2]=4 170 B7R0.5 C=CC[C@@H](N)C(O)=O AK-70926 [1,1,0,0,0,0|0,0,2]=4 171 B7R0.5 C=CC[C@H](N)C(O)=O AK-49452 [1,1,0,0,0,0|0,0,2]=4 172 B7R0.5 CCC[C@H](N)C(O)=O AK-44188 [1,1,0,0,0,0|0,0,0]=2 173 B7R0.5 CCC[C@H](O)C(O)=O AK129361 [1,1,0,0,0,0|0,0,0]=2 174 B7R0.5 COCC(N)C(O)=O AK-87739 [1,1,0,0,0,0|1,0,0]=3 175 B7R0.5 NC(CCO)C(O)=O AK-41514 [1,1,0,0,0,0|1,0,0]=3 176 B7R0.5 N[C@H](C(=O)O)COC AK-51321 [1,1,0,0,0,0|1,0,0]=3 177 B7R0.5 O=C(O)C(N)CCN AK-44002 [1,1,0,0,0,0|1,0,0]=3 178 B7R0.5 O=C(O)C(O)CCN AK-75839 [1,1,0,0,0,0|1,0,0]=3 179 B7R0.5 O=C(O)[C@@H](N)CCN AK-30471 [1,1,0,0,0,0|1,0,0]=3 180 B7R0.5 O=C(O)[C@@H](N)COC AK111305 [1,1,0,0,0,0|1,0,0]=3 181 B7R0.5 O=C(O)[C@@H](O)CCN AK-25383 [1,1,0,0,0,0|1,0,0]=3 182 B7R0.5 O=C(O)[C@H](N)CCO AK-27028 [1,1,0,0,0,0|1,0,0]=3 183 B7R0.5 O=C(O)[C@H](N)COC AK-26369 [1,1,0,0,0,0|1,0,0]=3 184 B7R0.5 O=C(O)[C@H](N)COC AK-77409 [1,1,0,0,0,0|1,0,0]=3 185 B7R0.5 [C@@H](C(=O)O)(CCO)N AK-23908 [1,1,0,0,0,0|1,0,0]=3 186 B7R0.5 [C@H](C(=O)O)(CCC)N AK-41024 [1,1,0,0,0,0|0,0,0]=2 187 B7R0.5 [C@H](N)(CSC)C(O)=O AK-44172 [1,1,0,0,0,0|1,0,0]=3 188 B7R0.8 C([P](O)(O)=O)CCN AK-33107 [1,1,0,0,0,0|2,0,0]=4 189 B7R0.8 CCCCS(=O)([O-])=O AK-86030 [1,1,0,0,0,0|1,0,1]=4 190 B7R0.8 O=S(CCCN)(O)=O AK208811 [1,1,0,0,0,0|2,0,0]=4 191 B7R0.9 CC(C)(N)CC(O)=O AK-40032 [0,1,0,0,1,0|0,0,0]=2 192 B7R0.9 CS(=O)(=O)CC(O)=O AK-82795 [0,1,0,0,1,0|2,0,0]=4 193 B7R0.9 NC(CC(=O)O)(C)C AK-35892 [0,1,0,0,1,0|0,0,0]=2 194 B7R0.9 NC(OC(C)(C)C)=O AK-40118 [0,1,0,0,1,0|2,0,0]=4 195 B7R0.9 O=C([O-])C[N+](C)(C)C AK161873 [0,1,0,0,1,0|1,0,1]=4 196 B7R0.16 CC(C)C(C(O)=O)=O AK-82417 [0,1,0,0,1,0|0,0,1]=3 197 B7R0.16 CC(C)C(C([O-])=O)=O AK109059 [0,1,0,0,1,0|0,0,2]=4 198 B7R0.16 CC(C)C(C)C(O)=O AK-78535 [0,1,0,0,1,0|0,0,0]=2 199 B7R0.16 CC(C)C(O)C(O)=O AK140040 [0,1,0,0,1,0|0,0,0]=2 200 B7R0.16 CC(C)[C@H](N)C(O)=O AK-93420 [0,1,0,0,1,0|0,0,0]=2 201 B7R0.16 CC(C)[C@H](O)C(O)=O AK146081 [0,1,0,0,1,0|0,0,0]=2 202 B7R0.16 CN(C(C(=O)O)=O)C AK-49052 [0,1,0,0,1,0|1,0,1]=4 203 B7R0.16 C[C@@H](O)[C@H](N)C(O)=O AK-44858 [0,1,0,0,1,0|1,0,0]=3 204 B7R0.16 C[C@H](N(C)C)C(O)=O AK130686 [0,1,0,0,1,0|1,0,0]=3 205 B7R0.16 C[C@H](O)[C@@H](N)C(O)=O AK-76468 [0,1,0,0,1,0|1,0,0]=3 206 B7R0.16 N[C@@H]([C@@H](O)C)C(O)=O AK-51518 [0,1,0,0,1,0|1,0,0]=3 207 B7R0.16 N[C@@H]([C@H](O)C)C(N)=O AK-81288 [0,1,0,0,1,0|2,0,0]=4 208 B7R0.16 N[C@@H]([C@H](O)C)C(O)=O AK-46647 [0,1,0,0,1,0|1,0,0]=3 209 B7R0.16 N[C@H](C(C)C)C(N)=O AK-49356 [0,1,0,0,1,0|1,0,0]=3 210 B7R0.16 N[C@H]([C@H](O)C)C(O)=O AK-47520 [0,1,0,0,1,0|1,0,0]=3 211 B7R0.16 [C@H](N)(C(C)C)C(N)=O AK-81293 [0,1,0,0,1,0|1,0,0]=3 212 B9R0.1 C=C(C)CCCC(OC)=O AK550726 [0,1,0,0,0,1|0,0,2]=4 213 B9R0.1 COC(=O)CCCC(O)=O AK-76606 [0,1,0,0,0,1|1,0,1]=4 214 B9R0.7 O=C(O)CNC(C(S)C)=O AK501603 [0,1,0,0,0,1|1,0,1]=4 215 B9R0.7 O=C(O)[C@@H](N)CCS(C)=O AK-78295 [0,1,0,0,0,1|2,0,0]=4 216 B9R0.7 O=C(O)[C@@H](N)COC(C)=O AK124368 [0,1,0,0,0,1|1,0,1]=4 217 B9R0.7 [C@H](N)(CCC(C)C)C(O)=O AK-34655 [0,1,0,0,0,1|0,0,0]=2 218 B9R0.53 CC(C)CC(N)CC(O)=O AK-34862 [0,1,0,0,0,1|0,0,0]=2 219 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-44602 [0,1,0,0,0,1|0,0,0]=2 220 B9R0.53 CC(C)C[C@H](N)CC(O)=O AK-89143 [0,1,0,0,0,1|0,0,0]=2 221 B9R0.56 CC(=O)SCC[N+](C)(C)C AK-47972 [0,1,0,0,0,1|2,0,0]=4 222 B9R0.56 C[N+](C)(C)CCOC(C)=O AK307467 [0,1,0,0,0,1|2,0,0]=4 223 B9R0.56 O=C([O-])CCN[N+](C)(C)C AK276866 [0,1,0,0,0,1|1,0,1]=4 224 B9R0.21 O=C(OC)CCC(Cl)(Cl)Cl AK468036 [0,2,0,0,0,0|2,0,0]=4 225 B9R0.23 CC(C)C[C@@H](N)C(OC)=O AK-49948 [0,2,0,0,0,0|0,0,0]=2 226 B9R0.23 CN(CC(C(CC)=O)C)C AK-35427 [0,2,0,0,0,0|2,0,0]=4 227 B9R0.23 ClCC([C@@H](N)CC(C)C)=O AK-89151 [0,2,0,0,0,0|1,0,0]=3 228 B9R0.23 N[C@@H](CC(C)C)C(OC)=O AK-47588 [0,2,0,0,0,0|0,0,0]=2 229 B9R0.23 O=C(O)CC(N)C(OC)=O AK162672 [0,2,0,0,0,0|1,0,1]=4 230 B9R0.23 O=C(O)C[C@H](N)C(OC)=O AK-41500 [0,2,0,0,0,0|1,0,1]=4 231 B9R0.24 COC(=O)CCC(=O)CN AK-79197 [0,2,0,0,0,0|1,0,1]=4 232 B9R0.42 CC(C(CC(=O)OC)=O)C AK-46521 [0,2,0,0,0,0|0,0,1]=3 233 B9R0.42 CCC(OC(Cl)C(C)C)=O AK-80455 [0,2,0,0,0,0|2,0,0]=4 234 B9R0.42 O=C(O)C(N)CC(OC)=O AK109363 [0,2,0,0,0,0|1,0,1]=4 235 B9R0.42 O=C(O)[C@@H](N)CC(OC)=O AK-48824 [0,2,0,0,0,0|1,0,1]=4 236 B9R0.42 O=C(O)[C@H](C)CC(OC)=O AK-93758 [0,2,0,0,0,0|1,0,1]=4 237 B9R0.42 O=C(O)[C@H](N)CC(OC)=O AK112678 [0,2,0,0,0,0|1,0,1]=4 238 B9R0.42 [C@@H](N)(CC(=O)OC)C(O)=O AK-43922 [0,2,0,0,0,0|1,0,1]=4 239 B9R0.48 CC(CCC(OCC)=O)=O AK109266 [0,2,0,0,0,0|1,0,1]=4 240 B9R0.48 O=C(O)CCC(OCC)=O AK130461 [0,2,0,0,0,0|1,0,1]=4 241 B9R0.11 CC(C)C[C@@](C)(N)C(O)=O AK167463 [0,2,0,0,0,0|0,0,0]=2 242 B9R0.39 CC(C)C[C@@H](CN)C(O)=O AK119214 [0,2,0,0,0,0|0,0,0]=2 243 B9R0.39 CC(C)C[C@H](CN)C(O)=O AK119217 [0,2,0,0,0,0|0,0,0]=2 244 B9R0.39 CC(C)C[C@H](NC)C(O)=O AK107655 [0,2,0,0,0,0|0,0,0]=2 245 B9R0.39 CC(C)\C=C(C#N)\C(O)=O AK545888 [0,2,0,0,0,0|0,0,2]=4 246 B9R0.57 CC(C)(C)C[C@@H](N)C(O)=O AK130118 [0,2,0,0,0,0|0,0,0]=2 247 B9R0.57 CC(C)(F)C[C@H](N)C(O)=O AK314940 [0,2,0,0,0,0|0,0,0]=2 248 B9R0.79 CC(C)[C@H](O)[C@H](N)C(O)=O AK122524 [0,2,0,0,0,0|0,0,0]=2 249 B9R0.77 CC(C)(O)CCC(C)(C)O AK-32837 [0,2,0,0,0,0|1,0,1]=4 250 B7R1.2 CN1C[C@H](O)CC1 AK-44894 [1,0,0,1,0,0|1,0,1]=4 251 B7R1.2 FC1COC(=O)O1 AK111108 [1,0,0,1,0,0|2,0,0]=4 252 B7R1.2 N[C@@H]1CC[C@H](O)C1 AK105087 [1,0,0,1,0,0|1,0,1]=4 253 B7R1.2 N[C@@H]1COC(C1)=O AK-41710 [1,0,0,1,0,0|2,0,0]=4 254 B7R1.2 N[C@H]1COC(C1)=O AK-43928 [1,0,0,1,0,0|2,0,0]=4 255 B7R1.2 N[C@H]1C[C@H](O)CC1 AK-65339 [1,0,0,1,0,0|1,0,1]=4 256 B7R1.2 O=C1CCC(O1)=O AK139125 [1,0,0,1,0,0|1,0,1]=4 257 B7R1.2 O=C1NCC(O)C1 AK-64271 [1,0,0,1,0,0|2,0,0]=4 258 B7R1.2 O=C1NC[C@@H](N)C1 AK159176 [1,0,0,1,0,0|2,0,0]=4 259 B7R1.2 O=C1NC[C@H](O)C1 AK-34216 [1,0,0,1,0,0|2,0,0]=4 260 B7R1.2 O=C1OC(C)=CC1 AK601784 [1,0,0,1,0,0|0,0,2]=4 261 B7R1.2 O=C1OC(C)CC1 AK117314 [1,0,0,1,0,0|0,0,0]=2 262 B7R1.2 O=C1OC[C@@H](C)N1 AK115788 [1,0,0,1,0,0|2,0,0]=4 263 B7R1.2 O=C1OC[C@@H](C)O1 AK109386 [1,0,0,1,0,0|1,0,0]=3 264 B7R1.2 O=C1OC[C@H](C)O1 AK109427 [1,0,0,1,0,0|1,0,0]=3 265 B7R1.2 OC1CC(N)CC1 AK-64395 [1,0,0,1,0,0|1,0,1]=4 266 B7R1.2 OC1CN(C)CC1 AK-29830 [1,0,0,1,0,0|1,0,1]=4 267 B7R1.2 O[C@@H]1CN(C)CC1 AK-44893 [1,0,0,1,0,0|1,0,1]=4 268 B7R1.2 O[C@@H]1CNC(=O)C1 AK-36094 [1,0,0,1,0,0|2,0,0]=4 269 B7R1.2 O[C@@H]1C[C@@H](N)CC1 AK122534 [1,0,0,1,0,0|1,0,1]=4 270 B7R1.3 C1C(=O)CCNC1 AK-46400 [1,0,0,1,0,0|2,0,0]=4 271 B7R1.3 CC1NCCOC1 AK-35119 [1,0,0,1,0,0|1,0,1]=4 272 B7R1.3 C[C@@H]1CNCCC1 AK141528 [1,0,0,1,0,0|1,0,1]=4 273 B7R1.3 C[C@@H]1NCCOC1 AK-29208 [1,0,0,1,0,0|1,0,1]=4 274 B7R1.3 C[C@@H]1NCCOC1 AK-50492 [1,0,0,1,0,0|1,0,1]=4 275 B7R1.3 C[C@H]1CNCCC1 AK-93998 [1,0,0,1,0,0|1,0,1]=4 276 B7R1.3 C[C@H]1NCCOC1 AK-39747 [1,0,0,1,0,0|1,0,1]=4 277 B7R1.3 C[C@H]1NCCOC1 AK-50489 [1,0,0,1,0,0|1,0,1]=4 278 B7R1.3 N[C@@H]1COCCC1 AK-77753 [1,0,0,1,0,0|1,0,1]=4 279 B7R1.3 N[C@H]1COCCC1 AK-77571 [1,0,0,1,0,0|1,0,1]=4 280 B7R1.3 O1CCCC(C1)O AK-32117 [1,0,0,1,0,0|1,0,1]=4 281 B7R1.3 O=C1CCCCO1 AK101117 [1,0,0,1,0,0|0,0,0]=2 282 B7R1.3 O=C1CCCOC1 AK-32516 [1,0,0,1,0,0|2,0,0]=4 283 B7R1.3 O=C1CCOCC1 AK-25731 [1,0,0,1,0,0|2,0,0]=4 284 B7R1.3 O=C1CCSCC1 AK-25499 [1,0,0,1,0,0|2,0,0]=4 285 B7R1.3 O=C1CNCCC1 AK-38925 [1,0,0,1,0,0|2,0,0]=4 286 B7R1.3 O=C1CNCCC1 AK-64363 [1,0,0,1,0,0|2,0,0]=4 287 B7R1.3 O=C1COCCN1 AK-37649 [1,0,0,1,0,0|2,0,0]=4 288 B7R1.3 O=C1CSCCC1 AK112945 [1,0,0,1,0,0|2,0,0]=4 289 B7R1.3 O=C1NCCCN1 AK-40132 [1,0,0,1,0,0|2,0,0]=4 290 B7R1.3 O=C1NCCNC1 AK-26132 [1,0,0,1,0,0|2,0,0]=4 291 B7R1.3 O=C1NCCSC1 AK-94004 [1,0,0,1,0,0|2,0,0]=4 292 B7R1.3 O=C1OCCOC1 AK117129 [1,0,0,1,0,0|1,0,0]=3 293 B7R1.3 O=S1OCCCO1 AK307879 [1,0,0,1,0,0|2,0,0]=4 294 B7R1.10 O=C1CC(CBr)C1 AK135042 [1,0,0,1,0,0|2,0,0]=4 295 B7R1.12 O=C(C1C(F)C1)O AK-73995 [1,0,0,1,0,0|1,0,0]=3 296 B7R1.12 O=C([C@H]1[C@@H](F)C1)O AK161119 [1,0,0,1,0,0|1,0,0]=3 297 B7R1.12 O=C([C@H]1[C@H](F)C1)O AK161248 [1,0,0,1,0,0|1,0,0]=3 298 B7R1.14 CC1(C)NCCC1 AK-76555 [1,0,0,1,0,0|1,0,1]=4 299 B7R1.18 C(=O)(C1OCC1)O AK-38212 [1,0,0,1,0,0|1,0,0]=3 300 B7R1.18 C1(CCC1)C(C)O AK-39885 [1,0,0,1,0,0|1,0,1]=4 301 B7R1.18 N1CC[C@@H]1C(=O)O AK-23961 [1,0,0,1,0,0|1,0,0]=3 302 B7R1.18 O=C(C1CCC1)N AK117552 [1,0,0,1,0,0|1,0,0]=3 303 B7R1.18 O=C(C1CNC1)O AK-21934 [1,0,0,1,0,0|1,0,0]=3 304 B7R1.18 O=C([C@@H]1NCC1)O AK118698 [1,0,0,1,0,0|1,0,0]=3 305 B7R1.18 OB(C1CCC1)O AK-84302 [1,0,0,1,0,0|1,0,1]=4 306 B7R1.18 OC(=O)C1CCN1 AK-27256 [1,0,0,1,0,0|1,0,0]=3 307 B9R1.35 CC(N1CC(N)CC1)=O AK148501 [0,0,0,1,0,1|2,0,0]=4 308 B9R1.35 CC(N1CC(O)CC1)=O AK-83647 [0,0,0,1,0,1|2,0,0]=4 309 B9R1.35 CC(N1C[C@H](N)CC1)=O AK144251 [0,0,0,1,0,1|2,0,0]=4 310 B9R1.35 N1(CC(C(=O)O)CC1)C AK-27826 [0,0,0,1,0,1|1,0,0]=3 311 B9R1.35 N[C@H]1C=C[C@@H](C(O)=O)C1 AK-65072 [0,0,0,1,0,1|1,0,1]=4 312 B9R1.35 N[C@H]1C=C[C@@H](C(O)=O)C1 AK113066 [0,0,0,1,0,1|1,0,1]=4 313 B9R1.35 O=C(C1CC(N)CC1)O AK-95492 [0,0,0,1,0,1|1,0,0]=3 314 B9R1.35 O=C(O)[C@@H]1NC[C@@H](O)C1 AK-40161 [0,0,0,1,0,1|1,0,0]=3 315 B9R1.35 O=C(O)[C@H]1NC[C@H](O)C1 AK-26056 [0,0,0,1,0,1|1,0,0]=3 316 B9R1.35 O=C([C@@H]1CC(CC1)=O)O AK100868 [0,0,0,1,0,1|1,0,1]=4 317 B9R1.35 O=C([C@@H]1NC[C@@H](N)C1)O AK-42168 [0,0,0,1,0,1|1,0,0]=3 318 B9R1.35 O=C([C@@H]1NC[C@@H](O)C1)O AK-41934 [0,0,0,1,0,1|1,0,0]=3 319 B9R1.35 O=C([C@H]1CC(CC1)=O)O AK-99964 [0,0,0,1,0,1|1,0,1]=4 320 B9R1.35 O=C([C@H]1C[C@@H](N)CC1)O AK159207 [0,0,0,1,0,1|1,0,0]=3 321 B9R1.35 O=C([C@H]1C[C@H](N)CC1)O AK163486 [0,0,0,1,0,1|1,0,0]=3 322 B9R1.35 O=C([C@H]1NC[C@@H](N)C1)O AK133481 [0,0,0,1,0,1|1,0,0]=3 323 B9R1.35 O=C([C@H]1NC[C@@H](O)C1)O AK-38980 [0,0,0,1,0,1|1,0,0]=3 324 B9R1.35 O=C([C@H]1NC[C@@H](O)C1)O AK-75743 [0,0,0,1,0,1|1,0,0]=3 325 B9R1.35 O=C([C@H]1NC[C@H](O)C1)O AK162668 [0,0,0,1,0,1|1,0,0]=3 326 B9R1.35 O=C1CC(CC1)C(=O)O AK-31826 [0,0,0,1,0,1|1,0,1]=4 327 B9R1.35 O=C1OC[C@@H](C(C)C)N1 AK-36974 [0,0,0,1,0,1|1,0,0]=3 328 B9R1.35 O=C1OC[C@H](C(C)C)N1 AK-33649 [0,0,0,1,0,1|1,0,0]=3 329 B9R1.35 OC(=O)[C@@H]1C[C@H](F)CN1 AK-30114 [0,0,0,1,0,1|1,0,0]=3 330 B9R1.35 O[C@H]1CN[C@H](C1)C(=O)O AK-39011 [0,0,0,1,0,1|1,0,0]=3 331 B9R1.35 [C@H]1(NC[C@H](O)C1)C(=O)O AK-46403 [0,0,0,1,0,1|1,0,0]=3 332 B9R1.49 O=C1NCC(N)CCC1 AK129608 [0,0,0,1,0,1|2,0,0]=4 333 B9R1.49 O=C1NCCN(C)CC1 AK-30047 [0,0,0,1,0,1|2,0,0]=4 334 B9R1.66 O=C1CC(C)(C)CCC1 AK-77355 [0,0,0,1,0,1|1,0,0]=3 335 B9R1.66 O=C1CC(C)(C)NCC1 AK158739 [0,0,0,1,0,1|1,0,0]=3 336 B9R1.66 O=C1CC(C)(C)OCC1 AK-25320 [0,0,0,1,0,1|1,0,0]=3 337 B9R1.66 OC1CC(C)(C)NCC1 AK158084 [0,0,0,1,0,1|1,0,1]=4 338 B9R1.1 C1(CCC(=O)CC1)CC AK-47285 [0,1,0,1,0,0|1,0,0]=3 339 B9R1.1 N#CC1CCC(CC1)=O AK-46872 [0,1,0,1,0,0|1,0,1]=4 340 B9R1.1 O=C1CCC(CO)CC1 AK114473 [0,1,0,1,0,0|1,0,0]=3 341 B9R1.1 O=C1CCC(NC)CC1 AK-43402 [0,1,0,1,0,0|1,0,0]=3 342 B9R1.1 O=C1CCC(OC)CC1 AK-58310 [0,1,0,1,0,0|1,0,0]=3 343 B9R1.1 O=C1NCC(CO)CC1 AK-88773 [0,1,0,1,0,0|1,0,0]=3 344 B9R1.1 O=CC1CCC(CC1)=O AK-46502 [0,1,0,1,0,0|1,0,1]=4 345 B9R1.1 OC1CCC(NC)CC1 AK141349 [0,1,0,1,0,0|1,0,1]=4 346 B9R1.1 OC1CCC(OC)CC1 AK-93462 [0,1,0,1,0,0|1,0,1]=4 347 B9R1.1 O[C@H]1CC[C@@H](NC)CC1 AK145421 [0,1,0,1,0,0|1,0,1]=4 348 B9R1.1 O[C@H]1CC[C@H](NC)CC1 AK-89578 [0,1,0,1,0,0|1,0,1]=4 349 B9R1.1 O[C@H]1CC[C@H](NC)CC1 AK543100 [0,1,0,1,0,0|1,0,1]=4 350 B9R1.10 C1(CCC(CC1)=O)(C)C AK-32039 [0,1,0,1,0,0|1,0,0]=3 351 B9R1.10 CC1(CCC(O)CC1)C AK-32038 [0,1,0,1,0,0|1,0,1]=4 352 B9R1.10 FC1(CCC(CC1)=O)F AK-39536 [0,1,0,1,0,0|2,0,0]=4 353 B9R1.10 O=C1C=CC(C)(C)CC1 AK-49233 [0,1,0,1,0,0|1,0,0]=3 354 B9R1.10 O=C1COC(C)(C)OC1 AK-36260 [0,1,0,1,0,0|1,0,0]=3 355 B9R1.10 O=C1NCC(C)(O)CC1 AK151491 [0,1,0,1,0,0|1,0,0]=3 356 B9R1.69 CC1CCC(=O)NC1=O AK-80663 [0,1,0,1,0,0|1,0,1]=4 357 B9R1.69 O=C1C(C)CN(C)CC1 AK-31130 [0,1,0,1,0,0|2,0,0]=4 358 B9R1.69 O=C1CC(C(CN1)C)=O AK-24495 [0,1,0,1,0,0|1,0,1]=4 359 B9R1.69 O=C1N(C)C[C@@H](C)NC1 AK188522 [0,1,0,1,0,0|2,0,0]=4 360 B9R1.69 O=C1N(C)C[C@H](C)NC1 AK188521 [0,1,0,1,0,0|2,0,0]=4 361 B9R1.82 COC(=O)C1CC(=C)C1 AK-64988 [0,1,0,1,0,0|0,0,2]=4 362 B9R1.82 COC(=O)C1CC(Cl)C1 AK-87277 [0,1,0,1,0,0|1,0,0]=3 363 B9R1.82 O=C(C1CC(C1)=O)OC AK-77056 [0,1,0,1,0,0|1,0,1]=4 364 B9R1.82 O=C(C1CC(O)C1)OC AK-64949 [0,1,0,1,0,0|1,0,0]=3 365 B9R1.82 O=C([C@H]1C[C@@H](N)C1)OC AK129632 [0,1,0,1,0,0|1,0,0]=3 366 B9R1.82 O=C([C@H]1C[C@@H](O)C1)OC AK155438 [0,1,0,1,0,0|1,0,0]=3 367 B9R1.82 O=C([C@H]1C[C@H](O)C1)OC AK137942 [0,1,0,1,0,0|1,0,0]=3 368 B9R1.133 O=C[C@H]1OC(C)(C)OC1 AK142723 [0,1,0,1,0,0|1,0,1]=4 369 B9R1.138 O=C1OCC(C)(C)C1O AK114317 [0,1,0,1,0,0|1,0,0]=3 370 B9R1.38 O=C1NC(C(O1)(C)C)=O AK130093 [0,1,0,1,0,0|1,0,1]=4 371 B9R1.112 O=C(O)[C@@H](N)CC1CC1 AK-46409 [0,1,0,1,0,0|0,0,0]=2 372 B9R1.112 O=C(O)[C@H](N)CC1CC1 AK-44500 [0,1,0,1,0,0|0,0,0]=2 373 B9R1.137 CC(CC(C1CC1)=O)=O AK-84405 [0,1,0,1,0,0|1,0,1]=4 374 B9R1.164 CC1(C)CC(C1)C(O)=O AK-74159 [0,1,0,1,0,0|0,0,0]=2 375 B9R1.164 O=C(C1CC(F)(F)C1)O AK-45886 [0,1,0,1,0,0|1,0,0]=3 376 B9R1.164 O=C(C1CS(C1)(=O)=O)O AK144132 [0,1,0,1,0,0|2,0,0]=4 377 B5R0.5 CC(B(O)O)C AK-46096 [0,0,0,0,2,0|1,0,1]=4 378 B5R0.5 CC(C)C(N)=O AK-80490 [0,0,0,0,2,0|1,0,0]=3 379 B5R0.5 CC(O)C([O-])=O AK114515 [0,0,0,0,2,0|1,0,1]=4 380 B5R0.5 C[C@@H](N)C(N)=O AK-34818 [0,0,0,0,2,0|2,0,0]=4 381 B5R0.5 C[C@@H](N)C(O)=O AK-47635 [0,0,0,0,2,0|1,0,0]=3 382 B5R0.5 C[C@H](N)C(N)=O AK-46287 [0,0,0,0,2,0|2,0,0]=4 383 B5R0.5 C[C@H](O)C([O-])=O AK121770 [0,0,0,0,2,0|1,0,1]=4 384 B5R0.5 N[C@@H](C(=O)N)C AK-26287 [0,0,0,0,2,0|2,0,0]=4 385 B5R0.5 N[C@@H](C)C(O)=O AK-49082 [0,0,0,0,2,0|1,0,0]=3 386 B5R0.5 N[C@@H](C)C(O)=O AK650445 [0,0,0,0,2,0|1,0,0]=3 387 B9R0.55 CC(=O)CCCCC(O)=O AK-48369 [0,0,0,0,0,2|1,0,1]=4