0 B7R0.6 CC(C)=CCC(=O)O 24307 [0,0,0,0,0,0|2,0,1]=3 1 B7R0.6 C[C@H](Cl)CCC(=O)Cl W17602 [0,0,0,0,0,0|3,0,1]=4 2 B7R0.6 C[C@H](O)CCC(=O)[O-] AC8853 [0,0,0,0,0,0|1,0,2]=3 3 B7R0.6 C[C@H](O)CC[C@H](C)O F17009 [0,0,0,0,0,0|2,0,2]=4 4 B7R0.6 C[S+](C)CCC(=O)O T70554 [0,0,0,0,0,0|3,0,0]=3 5 B7R0.6 O=C(O)CCC(=O)O D85169 [0,0,0,0,0,0|0,0,0]=0 6 B6R0.4 C=CCCC(=O)Cl F16765 [1,0,0,0,0,0|2,0,0]=3 7 B6R0.4 CC(=O)CCC=O P17049 [1,0,0,0,0,0|1,0,0]=2 8 B6R0.4 CC(=O)CCCBr 25631 [1,0,0,0,0,0|2,0,1]=4 9 B6R0.4 CC(C)CCC=O 31143 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.4 CCOCC(=O)O D73862 [1,0,0,0,0,0|2,0,1]=4 11 B6R0.4 NC(=O)OCCO A11395 [1,0,0,0,0,0|2,0,1]=4 12 B6R0.4 NCCCC(N)=O C72206 [1,0,0,0,0,0|2,0,1]=4 13 B6R0.4 O=C([O-])CNCO F20522 [1,0,0,0,0,0|1,0,2]=4 14 B8R0.9 CCC(C)=CCC(=O)O C75612 [0,1,0,0,0,0|2,0,1]=4 15 B8R0.9 NC[C@@H](N)CCC(=O)O AT25325 [0,1,0,0,0,0|2,0,1]=4 16 B8R0.9 O=C(O)CCC(=O)CBr P19462 [0,1,0,0,0,0|1,0,0]=2 17 B8R0.9 O=C(O)CCC(=O)NO D83843 [0,1,0,0,0,0|0,0,0]=1 18 B8R0.23 C=C(C)C[C@H](N)C(=O)O FD21883 [0,1,0,0,0,0|2,0,0]=3 19 B8R0.23 CC(=O)O[C@@H](C)C(=O)O T70471 [0,1,0,0,0,0|2,0,0]=3 20 B8R0.23 CC(=O)O[C@@H](C)C(C)=O H10680 [0,1,0,0,0,0|3,0,0]=4 21 B8R0.23 CC(C)C[C@H]([15NH2])C(=O)O 41453 [0,1,0,0,0,0|2,0,1]=4 22 B8R0.23 CC(C)[C@@H](N)CC(=O)O 29560 [0,1,0,0,0,0|2,0,1]=4 23 B8R0.23 CC(C)[C@@H](N)CC(=O)O 62353 [0,1,0,0,0,0|2,0,1]=4 24 B8R0.23 CN(C)C[C@H](N)C(=O)O F19964 [0,1,0,0,0,0|3,0,0]=4 25 B8R0.23 NC(=O)[C@@H](N)CC(=O)O FD21181 [0,1,0,0,0,0|1,0,0]=2 26 B8R0.23 O=C([O-])C[C@H](O)C(=O)[O-] A11573 [0,1,0,0,0,0|0,0,2]=3 27 B8R0.29 CC(C)(S)CCC(=O)O P19032 [0,1,0,0,0,0|1,1,1]=4 28 B8R0.29 O=C([O-])CCS(=O)(=O)[O-] AB22830 [0,1,0,0,0,0|1,0,2]=4 29 B8R1.3 O=C1CCC(=O)OC1 P20160 [0,0,0,1,0,0|1,0,0]=2 30 B8R1.3 O=C1CC[C@H](O)CN1 62219 [0,0,0,1,0,0|2,0,1]=4 31 B8R1.3 O=C1CC[C@H](O)CO1 F13840 [0,0,0,1,0,0|1,0,1]=3 32 B8R1.23 CC(=O)N1CC(=O)C1 D96529 [0,0,0,1,0,0|3,0,0]=4 33 B8R1.23 NC1CC(C(=O)O)C1 38020 [0,0,0,1,0,0|2,0,1]=4 34 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 26939 [0,0,0,1,0,0|2,0,1]=4 35 B8R1.23 N[C@H]1C[C@@H](C(=O)O)C1 36354 [0,0,0,1,0,0|2,0,1]=4 36 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 37102 [0,0,0,1,0,0|2,0,1]=4 37 B8R1.23 N[C@H]1C[C@H](C(=O)O)C1 P10391 [0,0,0,1,0,0|2,0,1]=4 38 B8R1.23 O=C(O)C1CC(Br)C1 D79265 [0,0,0,1,0,0|2,0,1]=4 39 B8R1.23 O=C(O)C1CC(F)C1 37218 [0,0,0,1,0,0|2,0,1]=4 40 B8R1.23 O=C(O)[C@H]1C[C@H](Br)C1 D79072 [0,0,0,1,0,0|2,0,1]=4 41 B8R1.23 O=C(O)[C@H]1C[C@H](Cl)C1 P15601 [0,0,0,1,0,0|2,0,1]=4 42 B8R1.23 O=C1C[C@@H](C(=O)O)N1 P10146 [0,0,0,1,0,0|1,0,0]=2 43 B8R1.23 O=C1C[C@@H](C(=O)O)N1 P11831 [0,0,0,1,0,0|1,0,0]=2 44 B8R1.51 CC1(C)CCC(=O)O1 48435 [0,0,0,1,0,0|2,0,1]=4 45 B8R1.77 O=C(O)C1CC1(F)Cl CS1218 [0,0,0,1,0,0|2,0,1]=4 46 B8R1.77 O=C(O)[C@H]1CC1(F)F P15788 [0,0,0,1,0,0|2,0,1]=4 47 B8R1.77 O=C(O)[C@H]1CC1(F)F P17160 [0,0,0,1,0,0|2,0,1]=4 48 B6R0.2 CC(=O)CC(=O)[O-] T70807 [0,0,0,0,1,0|1,0,1]=3 49 B6R0.2 C[C@H](O)CC(=O)O C10552 [0,0,0,0,1,0|1,0,1]=3 50 B6R0.2 NC(=O)CC(=O)O F20599 [0,0,0,0,1,0|1,0,0]=2 51 B8R0.28 CC(=O)OCCC(=O)O C77559 [0,0,0,0,0,1|1,0,0]=2 52 B8R0.28 CC(C)=CCCC(=O)O F16793 [0,0,0,0,0,1|2,0,0]=3 53 B8R0.28 CC(C)CNCC(=O)O W10796 [0,0,0,0,0,1|2,0,1]=4 54 B8R0.28 NC(=O)CCCC(N)=O F14537 [0,0,0,0,0,1|2,0,0]=3 55 B5R0.1 O=C(O)\C=C\Br AC1121 [2,0,0,0,0,0|1,0,1]=4 56 B5R0.1 O=C(O)\C=C\I W15430 [2,0,0,0,0,0|1,0,1]=4 57 B5R0.2 C#CCCC=O 89357 [2,0,0,0,0,0|1,0,1]=4 58 B5R0.2 O=CCCCO 55817 [2,0,0,0,0,0|0,0,1]=3 59 B7R0.2 CC[C@H](C)CC(=O)O 63986 [1,1,0,0,0,0|1,0,1]=4 60 B7R0.2 CC[C@H](N)CC(=O)O 51922 [1,1,0,0,0,0|1,0,1]=4 61 B7R0.2 CC[C@H](N)CC(=O)O 52000 [1,1,0,0,0,0|1,0,1]=4 62 B7R0.2 CC[C@H](O)CC(=O)O C14017 [1,1,0,0,0,0|1,0,1]=4 63 B7R0.2 N[C@H](CO)CC(=O)O D95019 [1,1,0,0,0,0|0,0,1]=3 64 B7R0.2 N[C@H](CO)CC(=O)O F14029 [1,1,0,0,0,0|0,0,1]=3 65 B7R0.3 C#CCCC(=O)OC AT21755 [1,1,0,0,0,0|1,0,1]=4 66 B7R0.3 C=CCCC(=O)OC AT23749 [1,1,0,0,0,0|1,0,0]=3 67 B7R0.3 CNCCC(=O)OC AB11809 [1,1,0,0,0,0|2,0,0]=4 68 B7R0.3 COC(=O)CCCI F19766 [1,1,0,0,0,0|1,0,1]=4 69 B7R0.4 CCCOCC(=O)O AC1647 [1,1,0,0,0,0|1,0,1]=4 70 B7R0.4 COCCCC(=O)O 78063 [1,1,0,0,0,0|0,0,1]=3 71 B7R0.4 NCCNCC(=O)O FD21628 [1,1,0,0,0,0|1,0,1]=4 72 B7R0.4 O=C([O-])COCCO A11454 [1,1,0,0,0,0|0,0,2]=4 73 B7R0.5 C#CC[C@H](N)C(=O)O C73254 [1,1,0,0,0,0|1,0,1]=4 74 B7R0.5 C#CC[C@H](N)C(=O)O F12349 [1,1,0,0,0,0|1,0,1]=4 75 B7R0.5 C=CC[C@H](N)C(=O)O 67602 [1,1,0,0,0,0|1,0,0]=3 76 B7R0.5 CC(=O)[C@@H](Cl)CCO 74627 [1,1,0,0,0,0|1,0,1]=4 77 B7R0.5 CCC[C@H](O)C(=O)O 77792 [1,1,0,0,0,0|1,0,1]=4 78 B7R0.5 CNC[C@H](N)C(=O)O N10392 [1,1,0,0,0,0|2,0,0]=4 79 B7R0.5 COC[C@H](Br)C(=O)O C76037 [1,1,0,0,0,0|2,0,0]=4 80 B7R0.5 COC[C@H](Cl)C(=O)O T70661 [1,1,0,0,0,0|2,0,0]=4 81 B7R0.5 C[C@H](NC=O)C(=O)O FD21046 [1,1,0,0,0,0|1,0,0]=3 82 B7R0.5 C[Se]C[C@H](N)C(=O)O D95282 [1,1,0,0,0,0|2,0,0]=4 83 B7R0.5 NCC[C@H](F)C(=O)O D71941 [1,1,0,0,0,0|1,0,1]=4 84 B7R0.5 NCC[C@H](N)C(=O)O FD1070 [1,1,0,0,0,0|1,0,1]=4 85 B7R0.5 N[C@@H](CCS)C(=O)O C11384 [1,1,0,0,0,0|0,1,1]=4 86 B7R0.5 N[C@@H](CCS)C(=O)O I11579 [1,1,0,0,0,0|0,1,1]=4 87 B7R0.16 CC(=O)C(N)C(C)=O F17513 [0,1,0,0,1,0|2,0,0]=4 88 B7R0.16 C[C@H](O)[C@H](N)C(=O)O T70290 [0,1,0,0,1,0|1,0,1]=4 89 B7R0.16 O=C(O)C(F)C(=O)O A51197 [0,1,0,0,1,0|0,0,0]=2 90 B7R0.16 O=C(O)C(O)C(=O)O H10518 [0,1,0,0,1,0|0,0,0]=2 91 B9R0.1 CN(CCCC(=O)O)N=O D93527 [0,1,0,0,0,1|2,0,0]=4 92 B9R0.1 O=C(O)CCNC(=O)CCl W18663 [0,1,0,0,0,1|1,0,0]=3 93 B9R0.7 CC(=O)OC[C@H](N)C(=O)O 50434 [0,1,0,0,0,1|1,0,0]=3 94 B9R0.7 C[C@H](NCC(=O)O)C(=O)O S10702 [0,1,0,0,0,1|0,0,0]=2 95 B9R0.7 N=C(N)NC[C@H](N)C(=O)O D80187 [0,1,0,0,0,1|2,0,0]=4 96 B9R0.7 NC(=O)[C@@H](N)CCC(=O)O FD21448 [0,1,0,0,0,1|1,0,0]=3 97 B9R0.7 N[C@@H](CCC(=O)[O-])C(=O)O C72668 [0,1,0,0,0,1|0,0,1]=3 98 B9R0.53 NC(CC(=O)O)CC(=O)O F12203 [0,1,0,0,0,1|0,0,0]=2 99 B9R0.53 NC(CC(=O)O)CC(=O)O FD10075 [0,1,0,0,0,1|0,0,0]=2 100 B9R0.53 O=C(O)CC(O)CC(=O)O AC1790 [0,1,0,0,0,1|0,0,0]=2 101 B9R0.53 O=C(O)CS(=O)CC(=O)O 20681 [0,1,0,0,0,1|0,0,0]=2 102 B9R0.56 O=C(O)CNCP(=O)(O)O H10338 [0,1,0,0,0,1|1,0,0]=3 103 B9R0.24 CCC(=O)CCC(=O)CC Y14693 [0,2,0,0,0,0|2,0,0]=4 104 B9R0.24 COC(=O)CCC(=O)CBr D72688 [0,2,0,0,0,0|1,0,0]=3 105 B9R0.42 COC(=O)CC(=O)C(=O)O 78060 [0,2,0,0,0,0|0,0,1]=3 106 B9R0.42 COC(=O)C[C@H](C)C(=O)O C76592 [0,2,0,0,0,0|0,0,0]=2 107 B9R0.42 C[C@H](NC(=O)CCl)C(=O)O T70135 [0,2,0,0,0,0|2,0,0]=4 108 B9R0.48 C=C(C)CCC(=O)OCC A11234 [0,2,0,0,0,0|2,0,0]=4 109 B9R0.48 CCOC(=O)CC[N+](=O)[O-] F11926 [0,2,0,0,0,0|1,0,1]=4 110 B9R0.48 CCOC(=O)NCC(=O)O D76651 [0,2,0,0,0,0|1,0,0]=3 111 B9R0.11 CC(=O)NC(C)(C)C(=O)O W18578 [0,2,0,0,0,0|2,0,0]=4 112 B9R0.39 CC[C@H](NC(C)=O)C(=O)O 73327 [0,2,0,0,0,0|2,0,0]=4 113 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O C75133 [0,2,0,0,0,0|0,0,0]=2 114 B9R0.79 C[C@H](O)[C@H](C)[C@H](N)C(=O)O AB11505 [0,2,0,0,0,0|1,0,1]=4 115 B7R1.2 C=C1CCC(=O)O1 T71516 [1,0,0,1,0,0|1,0,0]=3 116 B7R1.2 NC1=CC(=O)CC1 90005 [1,0,0,1,0,0|2,0,0]=4 117 B7R1.2 O=C1C=C(Br)CC1 W19329 [1,0,0,1,0,0|2,0,0]=4 118 B7R1.2 O=C1C=C(I)CC1 A12694 [1,0,0,1,0,0|2,0,0]=4 119 B7R1.2 O=C1C=C(O)CO1 F21287 [1,0,0,1,0,0|2,0,0]=4 120 B7R1.2 O=C1CC[C@H](O)C1 P13127 [1,0,0,1,0,0|1,0,1]=4 121 B7R1.2 O=C1CNC(=O)C1 76756 [1,0,0,1,0,0|2,0,0]=4 122 B7R1.2 O=C1COC(=O)N1 F20602 [1,0,0,1,0,0|2,0,0]=4 123 B7R1.10 O=C1C[C@H](CO)N1 P17668 [1,0,0,1,0,0|1,0,1]=4 124 B7R1.12 C[C@@H]1C[C@@H]1C(=O)O P12613 [1,0,0,1,0,0|1,0,1]=4 125 B7R1.12 C[C@H]1C[C@@H]1C(=O)O 72828 [1,0,0,1,0,0|1,0,1]=4 126 B7R1.12 O=C(O)[C@@H]1C[C@@H]1I CS3201 [1,0,0,1,0,0|1,0,1]=4 127 B7R1.12 O=C(O)[C@H]1C[C@@H]1F P15680 [1,0,0,1,0,0|1,0,1]=4 128 B7R1.18 O=C(O)C1COC1 81314 [1,0,0,1,0,0|2,0,0]=4 129 B7R1.18 O=C(O)C1CSC1 P12604 [1,0,0,1,0,0|2,0,0]=4 130 B7R1.18 O=C(O)[C@@H]1CCO1 32900 [1,0,0,1,0,0|0,0,1]=3 131 B7R1.20 O=C(O)C[C@H]1CO1 P18471 [1,0,0,1,0,0|0,0,1]=3 132 B9R1.35 C[C@H]1CC[C@@H](C(=O)O)O1 W10212 [0,0,0,1,0,1|1,0,1]=4 133 B9R1.35 NC(=O)[C@@H]1CCC(=O)N1 64802 [0,0,0,1,0,1|2,0,0]=4 134 B9R1.35 O=C(O)C1CCC(O)C1 D70618 [0,0,0,1,0,1|1,0,1]=4 135 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 78342 [0,0,0,1,0,1|1,0,1]=4 136 B9R1.35 O=C1CC[C@@H](C(=O)[O-])N1 F10334 [0,0,0,1,0,1|1,0,1]=4 137 B9R1.35 O=C1CN[C@H](C(=O)O)C1 P15402 [0,0,0,1,0,1|1,0,0]=3 138 B9R1.35 O=C1C[C@H](C(=O)O)CN1 P11664 [0,0,0,1,0,1|1,0,0]=3 139 B9R1.35 O=C1NC[C@@H](C(=O)O)N1 W16754 [0,0,0,1,0,1|1,0,0]=3 140 B9R1.35 O=C1N[C@H](C(=O)O)CO1 AT13924 [0,0,0,1,0,1|1,0,0]=3 141 B9R1.53 CC(=O)OC1CC(=O)C1 38846 [0,0,0,1,0,1|2,0,0]=4 142 B9R1.53 O=C(O)CC1CC(=O)C1 P14795 [0,0,0,1,0,1|1,0,0]=3 143 B9R1.161 NC(=O)C1CC1C(=O)O P15335 [0,0,0,1,0,1|1,0,0]=3 144 B9R1.161 O=C(O)C1OC1C(=O)O D94020 [0,0,0,1,0,1|0,0,0]=2 145 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O I10810 [0,0,0,1,0,1|0,0,0]=2 146 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O P15610 [0,0,0,1,0,1|0,0,0]=2 147 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O P15780 [0,0,0,1,0,1|0,0,0]=2 148 B9R1.82 COC(=O)[C@H]1C[C@H](O)C1 38534 [0,1,0,1,0,0|1,0,1]=4 149 B9R1.95 COC1CC(C(=O)O)C1 P10644 [0,1,0,1,0,0|1,0,1]=4 150 B9R1.95 CO[C@H]1C[C@@H](C(=O)O)C1 38899 [0,1,0,1,0,0|1,0,1]=4 151 B9R1.95 CO[C@H]1C[C@H](C(=O)O)C1 38900 [0,1,0,1,0,0|1,0,1]=4 152 B9R1.95 O=C(O)C1CC(CO)C1 70868 [0,1,0,1,0,0|1,0,1]=4 153 B9R1.152 C=C1CC(C)(C(=O)O)C1 83775 [0,1,0,1,0,0|2,0,0]=4 154 B9R1.152 C=C1CC(O)(C(=O)O)C1 P20125 [0,1,0,1,0,0|2,0,0]=4 155 B9R1.152 CC1(C(=O)O)CC(=O)C1 38840 [0,1,0,1,0,0|1,0,0]=3 156 B9R1.164 C[C@]1(O)C[C@@H](C(=O)O)C1 P13567 [0,1,0,1,0,0|1,0,1]=4 157 B5R0.5 O=C([O-])C(=O)[O-] AC1285 [0,0,0,0,2,0|0,0,2]=4 158 B9R0.55 CC(=O)CCCOC(C)=O D74850 [0,0,0,0,0,2|2,0,0]=4 159 B9R0.55 O=C(O)\C=C\CCC(=O)O S11920 [0,0,0,0,0,2|0,0,0]=2