0 B7R0.6 CC(=O)ON=C(C)C F19954 [0,0,0,0,0,0|4,0,0]=4 1 B7R0.6 CC(C)=CCC(=O)O 24307 [0,0,0,0,0,0|1,0,1]=2 2 B7R0.6 CC(C)CC[N+](=O)[O-] AC1797 [0,0,0,0,0,0|2,0,2]=4 3 B7R0.6 C[C@H](Cl)CCC(=O)Cl W17602 [0,0,0,0,0,0|2,0,1]=3 4 B7R0.6 C[C@H](O)CCC(=O)[O-] AC8853 [0,0,0,0,0,0|0,0,3]=3 5 B7R0.6 C[C@H](O)CC[C@H](C)O F17009 [0,0,0,0,0,0|1,0,3]=4 6 B7R0.6 C[S+](C)CCC(=O)O T70554 [0,0,0,0,0,0|2,0,0]=2 7 B7R0.6 O=C(O)CCC(=O)O D85169 [0,0,0,0,0,0|1,0,0]=1 8 B6R0.4 C#CCNC(C)=O 78861 [1,0,0,0,0,0|2,0,1]=4 9 B6R0.4 C=C(C)CCCBr 71968 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.4 C=CCCC(=O)Cl F16765 [1,0,0,0,0,0|1,0,1]=3 11 B6R0.4 CC(=O)CCC=O P17049 [1,0,0,0,0,0|0,0,0]=1 12 B6R0.4 CC(=O)CCCBr 25631 [1,0,0,0,0,0|1,0,1]=3 13 B6R0.4 CC(=O)OCCN W11955 [1,0,0,0,0,0|2,0,1]=4 14 B6R0.4 CC(C)CCC=O 31143 [1,0,0,0,0,0|1,0,1]=3 15 B6R0.4 CCOCC(=O)O D73862 [1,0,0,0,0,0|1,0,1]=3 16 B6R0.4 COC=CC(=O)O D97266 [1,0,0,0,0,0|1,0,2]=4 17 B6R0.4 NC(=O)OCCO A11395 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.4 NCCCC(N)=O C72206 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.4 O=C([O-])CNCO F20522 [1,0,0,0,0,0|2,0,1]=4 20 B8R0.9 CC(=O)NNC(=O)CCl A12492 [0,1,0,0,0,0|3,0,0]=4 21 B8R0.9 CC(C)CC\C(N)=N/O W10718 [0,1,0,0,0,0|2,0,1]=4 22 B8R0.9 CCC(C)=CCC(=O)O C75612 [0,1,0,0,0,0|1,0,1]=3 23 B8R0.9 CC[C@H](Cl)CCC(=O)Cl AC1939 [0,1,0,0,0,0|2,0,1]=4 24 B8R0.9 CN(C)CCC(=O)NN AC8035 [0,1,0,0,0,0|3,0,0]=4 25 B8R0.9 NC[C@@H](N)CCC(=O)O AT25325 [0,1,0,0,0,0|1,0,1]=3 26 B8R0.9 O=C(O)CCC(=O)CBr P19462 [0,1,0,0,0,0|0,0,0]=1 27 B8R0.9 O=C(O)CCC(=O)NO D83843 [0,1,0,0,0,0|1,0,0]=2 28 B8R0.23 C=C(C)C[C@H](N)C(=O)O FD21883 [0,1,0,0,0,0|1,0,0]=2 29 B8R0.23 CC(=O)O[C@@H](C)C(=O)O T70471 [0,1,0,0,0,0|1,0,0]=2 30 B8R0.23 CC(=O)O[C@@H](C)C(C)=O H10680 [0,1,0,0,0,0|2,0,0]=3 31 B8R0.23 CC(C)C[C@H]([15NH2])C(=O)O 41453 [0,1,0,0,0,0|1,0,1]=3 32 B8R0.23 CC(C)N(C)CC(=O)O 71944 [0,1,0,0,0,0|2,0,1]=4 33 B8R0.23 CC(C)[C@@H](N)CC(=O)O 29560 [0,1,0,0,0,0|1,0,1]=3 34 B8R0.23 CC(C)[C@@H](N)CC(=O)O 62353 [0,1,0,0,0,0|1,0,1]=3 35 B8R0.23 CN(C)C[C@H](N)C(=O)O F19964 [0,1,0,0,0,0|2,0,0]=3 36 B8R0.23 NC(=O)[C@@H](N)CC(=O)O FD21181 [0,1,0,0,0,0|1,0,0]=2 37 B8R0.23 O=C([O-])C[C@H](O)C(=O)[O-] A11573 [0,1,0,0,0,0|1,0,1]=3 38 B8R0.29 CC(C)(S)CCC(=O)O P19032 [0,1,0,0,0,0|0,1,1]=3 39 B8R0.29 O=C([O-])CCS(=O)(=O)[O-] AB22830 [0,1,0,0,0,0|2,0,1]=4 40 B8R1.3 C[C@@H]1C=CC(=O)CC1 P17313 [0,0,0,1,0,0|2,0,1]=4 41 B8R1.3 C[C@H]1CCC(=O)NC1 P11593 [0,0,0,1,0,0|2,0,1]=4 42 B8R1.3 C[C@H]1CNC(=O)CO1 AC2156 [0,0,0,1,0,0|2,0,1]=4 43 B8R1.3 N[C@H]1CCC(=O)NC1 37582 [0,0,0,1,0,0|2,0,1]=4 44 B8R1.3 N[C@H]1CCC(=O)NC1 D95207 [0,0,0,1,0,0|2,0,1]=4 45 B8R1.3 N[C@H]1CCC(=O)NC1 P10248 [0,0,0,1,0,0|2,0,1]=4 46 B8R1.3 O=C1CCC(=O)OC1 P20160 [0,0,0,1,0,0|0,0,0]=1 47 B8R1.3 O=C1CCC(F)CC1 23163 [0,0,0,1,0,0|2,0,1]=4 48 B8R1.3 O=C1CC[C@H](F)CN1 P20230 [0,0,0,1,0,0|2,0,1]=4 49 B8R1.3 O=C1CC[C@H](O)CN1 62219 [0,0,0,1,0,0|1,0,2]=4 50 B8R1.3 O=C1CC[C@H](O)CO1 F13840 [0,0,0,1,0,0|0,0,2]=3 51 B8R1.23 CC(=O)N1CC(=O)C1 D96529 [0,0,0,1,0,0|2,0,0]=3 52 B8R1.23 CC(C)[C@@H]1CC(=O)N1 P18338 [0,0,0,1,0,0|2,0,1]=4 53 B8R1.23 NC1CC(C(=O)O)C1 38020 [0,0,0,1,0,0|1,0,1]=3 54 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 26939 [0,0,0,1,0,0|1,0,1]=3 55 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 36354 [0,0,0,1,0,0|1,0,1]=3 56 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 37102 [0,0,0,1,0,0|1,0,1]=3 57 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 P10391 [0,0,0,1,0,0|1,0,1]=3 58 B8R1.23 O=C(O)C1CC(Br)C1 D79265 [0,0,0,1,0,0|1,0,1]=3 59 B8R1.23 O=C(O)C1CC(F)C1 37218 [0,0,0,1,0,0|1,0,1]=3 60 B8R1.23 O=C(O)[C@H]1C[C@H](Br)C1 D79072 [0,0,0,1,0,0|1,0,1]=3 61 B8R1.23 O=C(O)[C@H]1C[C@H](Cl)C1 P15601 [0,0,0,1,0,0|1,0,1]=3 62 B8R1.23 O=C1CC(C(F)F)C1 W13841 [0,0,0,1,0,0|2,0,1]=4 63 B8R1.23 O=C1C[C@@H](C(=O)O)N1 P10146 [0,0,0,1,0,0|1,0,0]=2 64 B8R1.23 O=C1C[C@@H](C(=O)O)N1 P11831 [0,0,0,1,0,0|1,0,0]=2 65 B8R1.35 O=C(O)CNC1CC1 F14996 [0,0,0,1,0,0|2,0,1]=4 66 B8R1.35 O=C(O)CNC1CC1 W15242 [0,0,0,1,0,0|2,0,1]=4 67 B8R1.51 CC1(C)CCC(=O)C1 55299 [0,0,0,1,0,0|2,0,1]=4 68 B8R1.51 CC1(C)CCC(=O)N1 30720 [0,0,0,1,0,0|2,0,1]=4 69 B8R1.51 CC1(C)CCC(=O)O1 48435 [0,0,0,1,0,0|1,0,1]=3 70 B8R1.51 CC1(C)CNC(=O)O1 90053 [0,0,0,1,0,0|2,0,1]=4 71 B8R1.51 C[C@@]1(O)CNC(=O)C1 F18103 [0,0,0,1,0,0|2,0,1]=4 72 B8R1.77 O=C(O)C1CC1(F)Cl CS1218 [0,0,0,1,0,0|2,0,1]=4 73 B8R1.77 O=C(O)[C@H]1CC1(F)F P15788 [0,0,0,1,0,0|2,0,1]=4 74 B8R1.77 O=C(O)[C@H]1CC1(F)F P17160 [0,0,0,1,0,0|2,0,1]=4 75 B6R0.2 CC(=O)CC(=O)[O-] T70807 [0,0,0,0,1,0|0,0,1]=2 76 B6R0.2 CC(=O)\C=C(\C)[O-] F16607 [0,0,0,0,1,0|1,0,2]=4 77 B6R0.2 CC(=O)\C=C(\C)[O-] T70322 [0,0,0,0,1,0|1,0,2]=4 78 B6R0.2 CC(=O)\C=C(\C)[O-] T71766 [0,0,0,0,1,0|1,0,2]=4 79 B6R0.2 CC(=O)\C=C(\C)[O-] T71857 [0,0,0,0,1,0|1,0,2]=4 80 B6R0.2 CC(C)CC(N)=O C75541 [0,0,0,0,1,0|2,0,1]=4 81 B6R0.2 C[C@H](O)CC(=O)O C10552 [0,0,0,0,1,0|0,0,2]=3 82 B6R0.2 NC(=O)CC(=O)O F20599 [0,0,0,0,1,0|1,0,0]=2 83 B8R0.28 CC(=O)NCCC(C)C S10520 [0,0,0,0,0,1|2,0,1]=4 84 B8R0.28 CC(=O)OCCC(=O)O C77559 [0,0,0,0,0,1|0,0,0]=1 85 B8R0.28 CC(C)=CCCC(=O)O F16793 [0,0,0,0,0,1|1,0,0]=2 86 B8R0.28 CC(C)CNCC(=O)O W10796 [0,0,0,0,0,1|1,0,1]=3 87 B8R0.28 NC(=O)CCCC(N)=O F14537 [0,0,0,0,0,1|2,0,0]=3 88 B5R0.1 CN(C)CC=O D88083 [2,0,0,0,0,0|2,0,0]=4 89 B5R0.1 CN(C)CCO D93012 [2,0,0,0,0,0|2,0,0]=4 90 B5R0.1 CNCC(=O)[O-] F20742 [2,0,0,0,0,0|1,0,1]=4 91 B5R0.1 O=C(O)\C=C\Br AC1121 [2,0,0,0,0,0|1,0,1]=4 92 B5R0.1 O=C(O)\C=C\I W15430 [2,0,0,0,0,0|1,0,1]=4 93 B5R0.2 C#CCCC=O 89357 [2,0,0,0,0,0|0,0,2]=4 94 B5R0.2 C=CCCNC W16107 [2,0,0,0,0,0|2,0,0]=4 95 B5R0.2 COCCCO D77912 [2,0,0,0,0,0|1,0,1]=4 96 B5R0.2 O=CCCCO 55817 [2,0,0,0,0,0|0,0,1]=3 97 B7R0.2 CC[C@H](C)CC(=O)O 63986 [1,1,0,0,0,0|0,0,1]=3 98 B7R0.2 CC[C@H](C)CC(C)=O A11862 [1,1,0,0,0,0|1,0,1]=4 99 B7R0.2 CC[C@H](N)CC(=O)O 51922 [1,1,0,0,0,0|0,0,1]=3 100 B7R0.2 CC[C@H](N)CC(=O)O 52000 [1,1,0,0,0,0|0,0,1]=3 101 B7R0.2 CC[C@H](O)CC(=O)O C14017 [1,1,0,0,0,0|0,0,1]=3 102 B7R0.2 N[C@H](CO)CC(=O)O D95019 [1,1,0,0,0,0|0,0,2]=4 103 B7R0.2 N[C@H](CO)CC(=O)O F14029 [1,1,0,0,0,0|0,0,2]=4 104 B7R0.3 C#CCCC(=O)OC AT21755 [1,1,0,0,0,0|0,0,2]=4 105 B7R0.3 C=CCCC(=O)OC AT23749 [1,1,0,0,0,0|0,0,1]=3 106 B7R0.3 CCC(=O)OCCO A11774 [1,1,0,0,0,0|1,0,1]=4 107 B7R0.3 CNCCC(=O)OC AB11809 [1,1,0,0,0,0|1,0,0]=3 108 B7R0.3 COC(=O)CCCI F19766 [1,1,0,0,0,0|1,0,1]=4 109 B7R0.4 CC(=O)CCCCBr O11558 [1,1,0,0,0,0|1,0,1]=4 110 B7R0.4 CC(=O)OCCCBr C75766 [1,1,0,0,0,0|1,0,1]=4 111 B7R0.4 CCCOCC(=O)O AC1647 [1,1,0,0,0,0|0,0,1]=3 112 B7R0.4 CCNCCC(N)=O AT24732 [1,1,0,0,0,0|1,0,1]=4 113 B7R0.4 CNCCCC(N)=O 21232 [1,1,0,0,0,0|1,0,1]=4 114 B7R0.4 COCCCC(=O)O 78063 [1,1,0,0,0,0|0,0,1]=3 115 B7R0.4 C\C=C/C=C/C(=O)O D86563 [1,1,0,0,0,0|0,0,2]=4 116 B7R0.4 NCCNCC(=O)O FD21628 [1,1,0,0,0,0|1,0,1]=4 117 B7R0.4 O=C([O-])COCCO A11454 [1,1,0,0,0,0|1,0,1]=4 118 B7R0.5 C#CC[C@H](N)C(=O)O C73254 [1,1,0,0,0,0|0,0,2]=4 119 B7R0.5 C#CC[C@H](N)C(=O)O F12349 [1,1,0,0,0,0|0,0,2]=4 120 B7R0.5 C=CC[C@H](N)C(=O)O 67602 [1,1,0,0,0,0|0,0,1]=3 121 B7R0.5 CC(=O)[C@@H](Cl)CCO 74627 [1,1,0,0,0,0|0,0,1]=3 122 B7R0.5 CCC[C@H](O)C(=O)O 77792 [1,1,0,0,0,0|0,0,1]=3 123 B7R0.5 CNC[C@H](N)C(=O)O N10392 [1,1,0,0,0,0|1,0,0]=3 124 B7R0.5 COC[C@H](Br)C(=O)O C76037 [1,1,0,0,0,0|1,0,0]=3 125 B7R0.5 COC[C@H](Cl)C(=O)O T70661 [1,1,0,0,0,0|1,0,0]=3 126 B7R0.5 C[C@H](NC=O)C(=O)O FD21046 [1,1,0,0,0,0|1,0,0]=3 127 B7R0.5 C[Se]C[C@H](N)C(=O)O D95282 [1,1,0,0,0,0|1,0,0]=3 128 B7R0.5 NCC[C@H](F)C(=O)O D71941 [1,1,0,0,0,0|1,0,1]=4 129 B7R0.5 NCC[C@H](N)C(=O)O FD1070 [1,1,0,0,0,0|1,0,1]=4 130 B7R0.5 N[C@@H](CCS)C(=O)O C11384 [1,1,0,0,0,0|0,1,1]=4 131 B7R0.5 N[C@@H](CCS)C(=O)O I11579 [1,1,0,0,0,0|0,1,1]=4 132 B7R0.8 CNCCS(=O)(=O)O A10810 [1,1,0,0,0,0|2,0,0]=4 133 B7R0.9 C[N+](C)(C)CC(=O)O D85123 [0,1,0,0,1,0|2,0,0]=4 134 B7R0.16 CC(=O)C(N)C(C)=O F17513 [0,1,0,0,1,0|1,0,0]=3 135 B7R0.16 CC(C)[C@H](C)C(=O)O F17074 [0,1,0,0,1,0|1,0,1]=4 136 B7R0.16 CC(C)[C@H](C)C(=O)O I11272 [0,1,0,0,1,0|1,0,1]=4 137 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21039 [0,1,0,0,1,0|2,0,0]=4 138 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21040 [0,1,0,0,1,0|2,0,0]=4 139 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T70290 [0,1,0,0,1,0|0,0,2]=4 140 B7R0.16 O=C(O)C(F)C(=O)O A51197 [0,1,0,0,1,0|1,0,0]=3 141 B7R0.16 O=C(O)C(O)C(=O)O H10518 [0,1,0,0,1,0|1,0,0]=3 142 B9R0.1 CN(CCCC(=O)O)N=O D93527 [0,1,0,0,0,1|1,0,0]=3 143 B9R0.1 O=C(O)CCNC(=O)CCl W18663 [0,1,0,0,0,1|0,0,0]=2 144 B9R0.7 C=C(C)C(=O)NCC(=O)O A12316 [0,1,0,0,0,1|1,0,1]=4 145 B9R0.7 CC(=O)OC[C@H](N)C(=O)O 50434 [0,1,0,0,0,1|0,0,0]=2 146 B9R0.7 C[C@H](NCC(=O)O)C(=O)O S10702 [0,1,0,0,0,1|1,0,0]=3 147 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O 42863 [0,1,0,0,0,1|2,0,0]=4 148 B9R0.7 C[S+](C)CC[C@H](N)C(=O)O E70211 [0,1,0,0,0,1|2,0,0]=4 149 B9R0.7 N=C(N)NC[C@H](N)C(=O)O D80187 [0,1,0,0,0,1|2,0,0]=4 150 B9R0.7 NC(=O)[C@@H](N)CCC(=O)O FD21448 [0,1,0,0,0,1|1,0,0]=3 151 B9R0.7 N[C@@H](CCC(=O)[O-])C(=O)O C72668 [0,1,0,0,0,1|1,0,0]=3 152 B9R0.53 CC(C)C[C@H](N)CC(=O)O F12354 [0,1,0,0,0,1|1,0,1]=4 153 B9R0.53 NC(CC(=O)O)CC(=O)O F12203 [0,1,0,0,0,1|1,0,0]=3 154 B9R0.53 NC(CC(=O)O)CC(=O)O FD10075 [0,1,0,0,0,1|1,0,0]=3 155 B9R0.53 O=C(O)CC(O)CC(=O)O AC1790 [0,1,0,0,0,1|1,0,0]=3 156 B9R0.53 O=C(O)CS(=O)CC(=O)O 20681 [0,1,0,0,0,1|1,0,0]=3 157 B9R0.56 O=C(O)CNCP(=O)(O)O H10338 [0,1,0,0,0,1|2,0,0]=4 158 B9R0.23 CC[C@@H](C)[C@@H](N)CC(=O)O F12353 [0,2,0,0,0,0|1,0,1]=4 159 B9R0.23 CC[C@@H](C)[C@@H](N)CC(=O)O FD10188 [0,2,0,0,0,0|1,0,1]=4 160 B9R0.23 COC(=O)[C@@H](O)CC(C)C C13521 [0,2,0,0,0,0|1,0,1]=4 161 B9R0.24 CCC(=O)CCC(=O)CC Y14693 [0,2,0,0,0,0|1,0,0]=3 162 B9R0.24 COC(=O)CCC(=O)CBr D72688 [0,2,0,0,0,0|0,0,0]=2 163 B9R0.42 COC(=O)CC(=O)C(=O)O 78060 [0,2,0,0,0,0|0,0,1]=3 164 B9R0.42 COC(=O)C[C@H](C)C(=O)O C76592 [0,2,0,0,0,0|0,0,0]=2 165 B9R0.42 C[C@H](NC(=O)CCl)C(=O)O T70135 [0,2,0,0,0,0|1,0,0]=3 166 B9R0.48 C=C(C)CCC(=O)OCC A11234 [0,2,0,0,0,0|1,0,0]=3 167 B9R0.48 CCNC(=S)NCC(=O)O W19340 [0,2,0,0,0,0|1,1,0]=4 168 B9R0.48 CCOC(=O)CC[C@H](C)Br C77584 [0,2,0,0,0,0|1,0,1]=4 169 B9R0.48 CCOC(=O)CC[N+](=O)[O-] F11926 [0,2,0,0,0,0|1,0,1]=4 170 B9R0.48 CCOC(=O)NCC(=O)O D76651 [0,2,0,0,0,0|1,0,0]=3 171 B9R0.48 CCOC(=O)\C=C\C(C)=O 71109 [0,2,0,0,0,0|0,0,2]=4 172 B9R0.10 CN(CC(=O)O)S(C)(=O)=O 31530 [0,2,0,0,0,0|2,0,0]=4 173 B9R0.11 CC(=O)NC(C)(C)C(=O)O W18578 [0,2,0,0,0,0|1,0,0]=3 174 B9R0.11 CC(C)C[C@](C)(N)C(=O)O FD21918 [0,2,0,0,0,0|1,0,1]=4 175 B9R0.39 CC[C@H](NC(C)=O)C(=O)O 73327 [0,2,0,0,0,0|1,0,0]=3 176 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O C75133 [0,2,0,0,0,0|1,0,0]=3 177 B9R0.57 CC(C)(C)C[C@H](N)C(=O)O 51152 [0,2,0,0,0,0|1,0,1]=4 178 B9R0.57 C[C@H](OS(C)(=O)=O)C(=O)O D94816 [0,2,0,0,0,0|2,0,0]=4 179 B9R0.79 CC(C)C(O)C(N)C(=O)O 25811 [0,2,0,0,0,0|1,0,1]=4 180 B9R0.79 CC(C)[C@@H](O)[C@H](N)C(=O)O 62256 [0,2,0,0,0,0|1,0,1]=4 181 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O AB11505 [0,2,0,0,0,0|0,0,2]=4 182 B7R1.2 C=C1CCC(=O)O1 T71516 [1,0,0,1,0,0|0,0,1]=3 183 B7R1.2 CC1=CC(=O)CO1 Y10351 [1,0,0,1,0,0|2,0,0]=4 184 B7R1.2 CN1CCC(=O)C1 64220 [1,0,0,1,0,0|2,0,0]=4 185 B7R1.2 C[C@H]1CCC(=O)N1 P20894 [1,0,0,1,0,0|1,0,1]=4 186 B7R1.2 C[C@H]1CCC(=O)N1 P20895 [1,0,0,1,0,0|1,0,1]=4 187 B7R1.2 C[C@H]1CNC(=O)O1 90054 [1,0,0,1,0,0|1,0,1]=4 188 B7R1.2 C[C@H]1COC(=O)O1 D77722 [1,0,0,1,0,0|1,0,1]=4 189 B7R1.2 NC1=CC(=O)CC1 90005 [1,0,0,1,0,0|1,0,1]=4 190 B7R1.2 O=C1C=C(Br)CC1 W19329 [1,0,0,1,0,0|1,0,1]=4 191 B7R1.2 O=C1C=C(I)CC1 A12694 [1,0,0,1,0,0|1,0,1]=4 192 B7R1.2 O=C1C=C(O)CO1 F21287 [1,0,0,1,0,0|1,0,1]=4 193 B7R1.2 O=C1CC(=O)NN1 A12550 [1,0,0,1,0,0|2,0,0]=4 194 B7R1.2 O=C1CC[C@H](O)C1 P13127 [1,0,0,1,0,0|0,0,1]=3 195 B7R1.2 O=C1CNC(=O)C1 76756 [1,0,0,1,0,0|1,0,0]=3 196 B7R1.2 O=C1COC(=O)N1 F20602 [1,0,0,1,0,0|2,0,0]=4 197 B7R1.2 O=C1C[C@H](O)CO1 12464 [1,0,0,1,0,0|1,0,1]=4 198 B7R1.3 O=C1CCCCS1 D95162 [1,0,0,1,0,0|0,1,1]=4 199 B7R1.3 O=C1CNCCO1 RB3226 [1,0,0,1,0,0|1,0,1]=4 200 B7R1.10 C=C1CC(CO)C1 D79070 [1,0,0,1,0,0|1,0,1]=4 201 B7R1.10 COC1CC(=O)C1 P12741 [1,0,0,1,0,0|2,0,0]=4 202 B7R1.10 O=C1CC(CBr)C1 39031 [1,0,0,1,0,0|1,0,1]=4 203 B7R1.10 O=C1CC(CCl)C1 P11243 [1,0,0,1,0,0|1,0,1]=4 204 B7R1.10 O=C1C[C@H](CO)N1 P17668 [1,0,0,1,0,0|1,0,1]=4 205 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P12613 [1,0,0,1,0,0|0,0,1]=3 206 B7R1.12 C[C@H]1C[C@@H]1C(=O)O 72828 [1,0,0,1,0,0|0,0,1]=3 207 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS3201 [1,0,0,1,0,0|1,0,1]=4 208 B7R1.12 O=C(O)[C@H]1C[C@@H]1F P15680 [1,0,0,1,0,0|1,0,1]=4 209 B7R1.18 CC(=O)C1COC1 79962 [1,0,0,1,0,0|2,0,0]=4 210 B7R1.18 NC(=O)C1CCC1 20365 [1,0,0,1,0,0|1,0,1]=4 211 B7R1.18 O=C(O)C1COC1 81314 [1,0,0,1,0,0|1,0,0]=3 212 B7R1.18 O=C(O)C1CSC1 P12604 [1,0,0,1,0,0|1,0,0]=3 213 B7R1.18 O=C(O)[C@@H]1CCO1 32900 [1,0,0,1,0,0|0,0,2]=4 214 B7R1.20 O=C(Cl)CC1CC1 P19146 [1,0,0,1,0,0|1,0,1]=4 215 B7R1.20 O=C(O)C[C@H]1CO1 P18471 [1,0,0,1,0,0|1,0,0]=3 216 B9R1.35 CC1=N[C@H](C(=O)[O-])CS1 D97542 [0,0,0,1,0,1|1,0,1]=4 217 B9R1.35 CN1CC[C@H](C(=O)O)C1 38443 [0,0,0,1,0,1|2,0,0]=4 218 B9R1.35 CN1CC[C@H](C(=O)O)C1 P12609 [0,0,0,1,0,1|2,0,0]=4 219 B9R1.35 C[C@@H]1CN[C@H](C(=O)O)C1 63832 [0,0,0,1,0,1|1,0,1]=4 220 B9R1.35 C[C@@H]1CN[C@H](C(=O)O)C1 63834 [0,0,0,1,0,1|1,0,1]=4 221 B9R1.35 C[C@H]1CC[C@@H](C(=O)O)N1 D96519 [0,0,0,1,0,1|1,0,1]=4 222 B9R1.35 C[C@H]1CC[C@@H](C(=O)O)O1 W10212 [0,0,0,1,0,1|0,0,2]=4 223 B9R1.35 NC(=O)[C@@H]1CCC(=O)N1 64802 [0,0,0,1,0,1|2,0,0]=4 224 B9R1.35 N[C@@H]1CN[C@H](C(=O)O)C1 BL001270 [0,0,0,1,0,1|1,0,1]=4 225 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 72571 [0,0,0,1,0,1|1,0,1]=4 226 B9R1.35 N[C@H]1CC[C@@H](C(=O)O)C1 D87633 [0,0,0,1,0,1|1,0,1]=4 227 B9R1.35 N[C@H]1CC[C@H](C(=O)O)C1 P13660 [0,0,0,1,0,1|1,0,1]=4 228 B9R1.35 N[C@H]1CC[C@H](C(=O)O)C1 P16415 [0,0,0,1,0,1|1,0,1]=4 229 B9R1.35 N[C@H]1CN[C@H](C(=O)O)C1 BL001269 [0,0,0,1,0,1|1,0,1]=4 230 B9R1.35 O=C(O)C1CCC(O)C1 D70618 [0,0,0,1,0,1|0,0,2]=4 231 B9R1.35 O=C(O)[C@@H]1C[C@@H](F)CN1 37985 [0,0,0,1,0,1|1,0,1]=4 232 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 78342 [0,0,0,1,0,1|0,0,2]=4 233 B9R1.35 O=C(O)[C@@H]1C[C@H](F)CN1 P12517 [0,0,0,1,0,1|1,0,1]=4 234 B9R1.35 O=C(O)[C@@H]1C[C@H](S)CN1 P15651 [0,0,0,1,0,1|0,1,1]=4 235 B9R1.35 O=C1CC[C@@H](C(=O)[O-])N1 F10334 [0,0,0,1,0,1|1,0,1]=4 236 B9R1.35 O=C1CN[C@H](C(=O)O)C1 P15402 [0,0,0,1,0,1|0,0,0]=2 237 B9R1.35 O=C1C[C@H](C(=O)O)CN1 P11664 [0,0,0,1,0,1|0,0,0]=2 238 B9R1.35 O=C1NC[C@@H](C(=O)O)N1 W16754 [0,0,0,1,0,1|1,0,0]=3 239 B9R1.35 O=C1N[C@H](C(=O)O)CO1 AT13924 [0,0,0,1,0,1|1,0,0]=3 240 B9R1.53 CC(=O)OC1CC(=O)C1 38846 [0,0,0,1,0,1|1,0,0]=3 241 B9R1.53 CC1CC(CC(=O)O)C1 D79064 [0,0,0,1,0,1|1,0,1]=4 242 B9R1.53 NC1CC(CC(=O)O)C1 38856 [0,0,0,1,0,1|1,0,1]=4 243 B9R1.53 N[C@H]1C[C@@H](CC(=O)O)C1 38857 [0,0,0,1,0,1|1,0,1]=4 244 B9R1.53 N[C@H]1C[C@H](CC(=O)O)C1 38858 [0,0,0,1,0,1|1,0,1]=4 245 B9R1.53 O=C(O)CC1CC(=O)C1 P14795 [0,0,0,1,0,1|0,0,0]=2 246 B9R1.66 O=C1CS(=O)(=O)CCN1 AT11986 [0,0,0,1,0,1|1,0,1]=4 247 B9R1.161 NC(=O)C1CC1C(=O)O P15335 [0,0,0,1,0,1|1,0,0]=3 248 B9R1.161 O=C(O)C1OC1C(=O)O D94020 [0,0,0,1,0,1|1,0,0]=3 249 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O I10810 [0,0,0,1,0,1|1,0,0]=3 250 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O P15610 [0,0,0,1,0,1|1,0,0]=3 251 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O P15780 [0,0,0,1,0,1|1,0,0]=3 252 B9R1.166 CC1(C)CN[C@@H]1C(=O)O P15974 [0,0,0,1,0,1|1,0,1]=4 253 B9R1.1 CON1CCC(=O)CC1 92073 [0,1,0,1,0,0|2,0,0]=4 254 B9R1.1 O=CC1CCC(=O)CC1 C77323 [0,1,0,1,0,0|1,0,1]=4 255 B9R1.10 CC1(O)CCC(=O)CC1 F13738 [0,1,0,1,0,0|1,0,1]=4 256 B9R1.67 CC(=O)O[C@H]1CCC1=O P20079 [0,1,0,1,0,0|2,0,0]=4 257 B9R1.69 CC1CC(=O)CCC1O Y10041 [0,1,0,1,0,0|1,0,1]=4 258 B9R1.69 CN1CC(=O)NCC1=O P12381 [0,1,0,1,0,0|2,0,0]=4 259 B9R1.69 CN1CCC(=O)CC1=O P13026 [0,1,0,1,0,0|2,0,0]=4 260 B9R1.69 C[C@H]1CCC(=O)NC1=O W17200 [0,1,0,1,0,0|1,0,1]=4 261 B9R1.82 COC(=O)C1CC(Br)C1 38009 [0,1,0,1,0,0|1,0,1]=4 262 B9R1.82 COC(=O)C1CC(C)C1 84766 [0,1,0,1,0,0|1,0,1]=4 263 B9R1.82 COC(=O)C1CC(F)C1 P19700 [0,1,0,1,0,0|1,0,1]=4 264 B9R1.82 COC(=O)C1CC(N)C1 FD7142 [0,1,0,1,0,0|1,0,1]=4 265 B9R1.82 COC(=O)[C@H]1C[C@H](O)C1 38534 [0,1,0,1,0,0|0,0,2]=4 266 B9R1.84 O=C(O)CCC1CCC1 86885 [0,1,0,1,0,0|1,0,1]=4 267 B9R1.86 CCC1CC1CC(=O)O D79896 [0,1,0,1,0,0|1,0,1]=4 268 B9R1.95 CCC1CC(C(=O)O)C1 20648 [0,1,0,1,0,0|1,0,1]=4 269 B9R1.95 COC1CC(C(=O)O)C1 P10644 [0,1,0,1,0,0|0,0,2]=4 270 B9R1.95 CO[C@H]1C[C@@H](C(=O)O)C1 38899 [0,1,0,1,0,0|0,0,2]=4 271 B9R1.95 CO[C@H]1C[C@H](C(=O)O)C1 38900 [0,1,0,1,0,0|0,0,2]=4 272 B9R1.95 NCC1CC(C(=O)O)C1 86804 [0,1,0,1,0,0|1,0,1]=4 273 B9R1.95 O=C(O)C1CC(CBr)C1 D79069 [0,1,0,1,0,0|1,0,1]=4 274 B9R1.95 O=C(O)C1CC(CF)C1 D97099 [0,1,0,1,0,0|1,0,1]=4 275 B9R1.95 O=C(O)C1CC(CO)C1 70868 [0,1,0,1,0,0|0,0,2]=4 276 B9R1.147 CC1(CCC(=O)O)N=N1 W17592 [0,1,0,1,0,0|1,0,1]=4 277 B9R1.112 N[C@@H](CC1CC1)C(=O)O 51303 [0,1,0,1,0,0|1,0,1]=4 278 B9R1.112 N[C@@H](CC1CC1)C(=O)O 67427 [0,1,0,1,0,0|1,0,1]=4 279 B9R1.152 C=C1CC(C)(C(=O)O)C1 83775 [0,1,0,1,0,0|1,0,0]=3 280 B9R1.152 C=C1CC(O)(C(=O)O)C1 P20125 [0,1,0,1,0,0|1,0,0]=3 281 B9R1.152 CC1(C(=O)O)CC(=O)C1 38840 [0,1,0,1,0,0|0,0,0]=2 282 B9R1.152 NC1(C(=O)O)CC(F)C1 P12535 [0,1,0,1,0,0|1,0,1]=4 283 B9R1.164 CC1(C)CC(C(=O)O)C1 59979 [0,1,0,1,0,0|1,0,1]=4 284 B9R1.164 CC1(F)CC(C(=O)O)C1 P15017 [0,1,0,1,0,0|1,0,1]=4 285 B9R1.164 C[C@]1(F)C[C@H](C(=O)O)C1 91898 [0,1,0,1,0,0|1,0,1]=4 286 B9R1.164 C[C@]1(O)C[C@@H](C(=O)O)C1 P13567 [0,1,0,1,0,0|0,0,2]=4 287 B9R2.145 O=C(O)C12CC(C1)C2 P12599 [0,0,0,2,0,0|1,0,1]=4 288 B9R2.143 O=C(O)[C@H]1CC12CC2 P10290 [0,0,0,2,0,0|1,0,1]=4 289 B5R0.5 CC(=O)C(N)=S 93979 [0,0,0,0,2,0|1,1,0]=4 290 B5R0.5 O=C([O-])C(=O)[O-] AC1285 [0,0,0,0,2,0|1,0,1]=4 291 B9R0.55 CC(=O)CCCOC(C)=O D74850 [0,0,0,0,0,2|1,0,0]=3 292 B9R0.55 CC(C)CCCCC(=O)O D95053 [0,0,0,0,0,2|1,0,1]=4 293 B9R0.55 O=C(O)\C=C\CCC(=O)O S11920 [0,0,0,0,0,2|1,0,0]=3