0 B8R0.23 C=C(C)C[C@H](N)C(=O)O FD21883 [0,0,0,0,0,0|4,0,0]=4 1 B8R0.23 CC(=O)C(=O)OC(C)C C11673 [0,0,0,0,0,0|2,0,2]=4 2 B8R0.23 CC(=O)O[C@@H](C)C(=O)O T70471 [0,0,0,0,0,0|1,0,0]=1 3 B8R0.23 CC(=O)O[C@@H](C)C(C)=O H10680 [0,0,0,0,0,0|0,0,0]=0 4 B8R0.23 NC(=O)[C@@H](N)CC(=O)O FD21181 [0,0,0,0,0,0|4,0,0]=4 5 B8R0.23 O=C([O-])C[C@H](O)C(=O)[O-] A11573 [0,0,0,0,0,0|4,0,0]=4 6 B7R0.2 CC[C@H](C)CC(=O)O 63986 [1,0,0,0,0,0|2,0,1]=4 7 B7R0.2 CC[C@H](C)CC(C)=O A11862 [1,0,0,0,0,0|1,0,1]=3 8 B7R0.2 CO\C(C)=C/C(C)=O D93418 [1,0,0,0,0,0|2,0,1]=4 9 B7R0.5 C[C@H](NC=O)C(=O)O FD21046 [1,0,0,0,0,0|2,0,0]=3 10 B7R0.6 CC(=O)ON=C(C)C F19954 [1,0,0,0,0,0|2,0,0]=3 11 B7R0.6 CC(C)=CCC(=O)O 24307 [1,0,0,0,0,0|3,0,0]=4 12 B7R0.6 O=C(O)CCC(=O)O D85169 [1,0,0,0,0,0|3,0,0]=4 13 B9R0.11 CC(=O)NC(C)(C)C(=O)O W18578 [0,1,0,0,0,0|2,0,0]=3 14 B9R0.39 CC[C@H](NC(C)=O)C(=O)O 73327 [0,1,0,0,0,0|2,0,0]=3 15 B9R0.39 CN[C@@H](CC(=O)O)C(=O)O C75133 [0,1,0,0,0,0|3,0,0]=4 16 B9R0.42 COC(=O)C[C@H](C)C(=O)O C76592 [0,1,0,0,0,0|2,0,0]=3 17 B9R0.42 C[C@H](NC(=O)CCl)C(=O)O T70135 [0,1,0,0,0,0|2,0,0]=3 18 B9R0.57 C[C@H](OS(C)(=O)=O)C(=O)O D94816 [0,1,0,0,0,0|2,0,0]=3 19 B9R1.35 CC(C)[C@@H]1CCC(=O)N1 AT19193 [0,0,0,1,0,0|2,0,1]=4 20 B9R1.35 CC1=N[C@H](C(=O)[O-])CS1 D97542 [0,0,0,1,0,0|2,1,0]=4 21 B9R1.35 C[C@H]1CC[C@@H](C(=O)O)O1 W10212 [0,0,0,1,0,0|2,0,1]=4 22 B9R1.35 NC(=O)[C@@H]1CCC(=O)N1 64802 [0,0,0,1,0,0|2,0,0]=3 23 B9R1.35 O=C1CC[C@@H](C(=O)[O-])N1 F10334 [0,0,0,1,0,0|2,0,0]=3 24 B9R1.35 O=C1CN[C@H](C(=O)O)C1 P15402 [0,0,0,1,0,0|3,0,0]=4 25 B9R1.35 O=C1C[C@H](C(=O)O)CN1 P11664 [0,0,0,1,0,0|3,0,0]=4 26 B9R1.35 O=C1NC[C@@H](C(=O)O)N1 W16754 [0,0,0,1,0,0|3,0,0]=4 27 B9R1.35 O=C1N[C@H](C(=O)O)CO1 AT13924 [0,0,0,1,0,0|3,0,0]=4 28 B9R1.67 CC(=O)O[C@H]1CCC1=O P20079 [0,0,0,1,0,0|0,0,0]=1 29 B9R1.69 CC1CC(=O)CCC1O Y10041 [0,0,0,1,0,0|1,0,2]=4 30 B9R1.69 CN1CC(=O)NCC1=O P12381 [0,0,0,1,0,0|3,0,0]=4 31 B9R1.152 C=C1CC(C)(C(=O)O)C1 83775 [0,0,0,1,0,0|3,0,0]=4 32 B9R1.152 CC1(C(=O)O)CC(=O)C1 38840 [0,0,0,1,0,0|2,0,0]=3 33 B9R1.161 NC(=O)C1CC1C(=O)O P15335 [0,0,0,1,0,0|3,0,0]=4 34 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O I10810 [0,0,0,1,0,0|3,0,0]=4 35 B9R1.161 O=C(O)[C@H]1C[C@@H]1C(=O)O P15610 [0,0,0,1,0,0|3,0,0]=4 36 B9R1.161 O=C(O)[C@H]1C[C@H]1C(=O)O P15780 [0,0,0,1,0,0|3,0,0]=4 37 B7R0.16 CC(=O)C(N)C(C)=O F17513 [0,0,0,0,1,0|1,0,0]=2 38 B7R0.16 CC(C)[C@H](C)C(=O)O F17074 [0,0,0,0,1,0|2,0,1]=4 39 B7R0.16 CC(C)[C@H](C)C(=O)O I11272 [0,0,0,0,1,0|2,0,1]=4 40 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21039 [0,0,0,0,1,0|3,0,0]=4 41 B7R0.16 C[C@@H](C(=O)O)N(C)C FD21040 [0,0,0,0,1,0|3,0,0]=4 42 B7R0.16 O=C(O)C(F)C(=O)O A51197 [0,0,0,0,1,0|3,0,0]=4 43 B7R0.16 O=C(O)C(O)C(=O)O H10518 [0,0,0,0,1,0|3,0,0]=4 44 B9R0.7 CC(=O)OC[C@H](N)C(=O)O 50434 [0,0,0,0,0,1|2,0,0]=3 45 B9R0.7 C[C@H](NCC(=O)O)C(=O)O S10702 [0,0,0,0,0,1|3,0,0]=4 46 B6R0.2 CC(C)CC(N)=O C75541 [2,0,0,0,0,0|2,0,0]=4 47 B6R0.2 CC(C)NC(N)=O 44261 [2,0,0,0,0,0|2,0,0]=4 48 B6R0.4 CC(=O)CCC=O P17049 [2,0,0,0,0,0|1,0,0]=3 49 B6R0.4 CC(=O)OCCN W11955 [2,0,0,0,0,0|1,0,1]=4 50 B6R0.4 CCOCC(=O)O D73862 [2,0,0,0,0,0|1,0,1]=4 51 B6R0.3 C=C[C@H](C)C(=O)O T72590 [2,0,0,0,0,0|1,0,1]=4 52 B6R0.3 CCN(C)C(C)=O F19909 [2,0,0,0,0,0|1,0,1]=4 53 B6R0.3 CC[C@H](C)C(=O)O 88659 [2,0,0,0,0,0|1,0,1]=4 54 B6R0.3 C[C@H](ON)C(=O)O AT14512 [2,0,0,0,0,0|2,0,0]=4 55 B6R0.3 C[C@H](ON)C(=O)O Y13476 [2,0,0,0,0,0|2,0,0]=4 56 B8R0.5 CCC[C@H](C)CC(C)=O D93522 [1,1,0,0,0,0|1,0,1]=4 57 B8R0.24 CC[C@H](C)OS(C)(=O)=O 38073 [1,1,0,0,0,0|1,0,1]=4 58 B8R0.34 C#CC(C)(C)OC(C)=O A10037 [1,1,0,0,0,0|0,0,2]=4 59 B8R0.3 COC(=O)[C@H](C)N=C=O T72257 [1,1,0,0,0,0|1,0,1]=4 60 B8R0.12 CCOC(C)(C)C(N)=O Y13484 [1,1,0,0,0,0|1,0,1]=4 61 B8R0.9 CC(=O)NNC(=O)CCl A12492 [1,1,0,0,0,0|2,0,0]=4 62 B8R0.9 O=C(O)CCC(=O)CBr P19462 [1,1,0,0,0,0|2,0,0]=4 63 B8R0.18 CC(=O)C(=NO)C(C)=O F17532 [0,1,0,0,1,0|1,0,1]=4 64 B8R0.37 CC(C)(C(=O)Cl)C(=O)Cl A12649 [0,1,0,0,1,0|2,0,0]=4 65 B8R0.37 CC(C)(C(N)=O)C(N)=O C75120 [0,1,0,0,1,0|2,0,0]=4 66 B10R0.13 CC(=O)O[C@H](C)[C@H](N)C(=O)O C73273 [0,1,0,0,0,1|2,0,0]=4 67 B10R0.57 C=C(COC(C)=O)C(=O)OC C74591 [0,1,0,0,0,1|0,0,2]=4 68 B10R0.31 CC(=O)O[C@@H](C)C[N+](C)(C)C C75939 [0,1,0,0,0,1|2,0,0]=4 69 B10R0.47 COC(=O)CC(C)(C)C(=O)O C15952 [0,2,0,0,0,0|2,0,0]=4 70 B10R0.46 COC(=O)[C@H](C)NC(=O)CCl AB7488 [0,2,0,0,0,0|1,0,0]=3 71 B10R0.46 COC(=O)[C@H](C)NC(=O)CCl AB7489 [0,2,0,0,0,0|1,0,0]=3 72 B10R0.54 COC(=O)[C@H](CS)NC(C)=O A12833 [0,2,0,0,0,0|1,0,0]=3 73 B10R0.56 COC(=O)N(C)[C@@H](C)C(=O)O P15804 [0,2,0,0,0,0|2,0,0]=4 74 B10R0.23 CC(=O)N[C@@H](CCO)C(=O)O 50526 [0,2,0,0,0,0|2,0,0]=4 75 B10R0.23 CCC[C@@H](CC(C)=O)C(=O)O A11194 [0,2,0,0,0,0|2,0,0]=4 76 B10R0.23 CNC[C@H](NC(C)=O)C(=O)O C71673 [0,2,0,0,0,0|2,0,0]=4 77 B10R0.53 NCC(=O)N[C@@H](CO)C(=O)O A12804 [0,2,0,0,0,0|2,0,0]=4 78 B8R1.1 C=C[C@@H]1CCC(=O)N1 N10616 [1,0,0,1,0,0|1,0,1]=4 79 B8R1.1 O=C1CC[C@H](CI)O1 AB22632 [1,0,0,1,0,0|1,0,1]=4 80 B8R1.1 O=C1CC[C@H](CO)O1 80970 [1,0,0,1,0,0|0,0,2]=4 81 B8R1.4 C[C@H]1CC(=O)CCN1 37834 [1,0,0,1,0,0|2,0,0]=4 82 B8R1.4 C[C@H]1CC(=O)CCN1 37835 [1,0,0,1,0,0|2,0,0]=4 83 B8R1.4 C[C@H]1CC(=O)CCN1 37846 [1,0,0,1,0,0|2,0,0]=4 84 B8R1.4 C[C@H]1CC(=O)CCO1 P11761 [1,0,0,1,0,0|2,0,0]=4 85 B8R1.4 C[C@H]1CCOC(=O)O1 W17381 [1,0,0,1,0,0|1,0,1]=4 86 B8R1.18 CC1=CC(=O)C[C@@H]1C C74561 [1,0,0,1,0,0|1,0,1]=4 87 B8R1.34 CC(=O)CC1CCC1 D79207 [1,0,0,1,0,0|1,0,1]=4 88 B8R1.34 CC(=O)OC1CNC1 C72427 [1,0,0,1,0,0|1,0,1]=4 89 B8R1.34 CC(=O)OC1CNC1 C76369 [1,0,0,1,0,0|1,0,1]=4 90 B8R1.5 C[C@@H]1OCCNC1=O AC4099 [1,0,0,1,0,0|1,0,1]=4 91 B8R1.5 C[C@H]1CCCCC1=O D77719 [1,0,0,1,0,0|1,0,1]=4 92 B8R1.5 C[C@H]1COCCC1=O 27832 [1,0,0,1,0,0|2,0,0]=4 93 B8R1.5 C[C@H]1CSCCC1=O 70869 [1,0,0,1,0,0|2,0,0]=4 94 B8R1.7 CC(=O)[C@H]1CCOC1 79964 [1,0,0,1,0,0|2,0,0]=4 95 B8R1.7 O=C(Cl)[C@@H]1CCCO1 P19141 [1,0,0,1,0,0|1,0,1]=4 96 B8R1.23 CC(=O)N1CC(=O)C1 D96529 [1,0,0,1,0,0|2,0,0]=4 97 B8R1.23 O=C1C[C@@H](C(=O)O)N1 P10146 [1,0,0,1,0,0|2,0,0]=4 98 B8R1.23 O=C1C[C@@H](C(=O)O)N1 P11831 [1,0,0,1,0,0|2,0,0]=4 99 B8R1.78 CC(=O)C1(C)COC1 32790 [1,0,0,1,0,0|2,0,0]=4 100 B8R1.78 C[C@@]1(C(=O)O)CCO1 P18488 [1,0,0,1,0,0|1,0,1]=4 101 B8R1.3 O=C1CCC(=O)OC1 P20160 [1,0,0,1,0,0|0,0,0]=2 102 B8R1.3 O=C1CC[C@H](O)CO1 F13840 [1,0,0,1,0,0|0,0,2]=4 103 B8R1.50 CN1C(=O)CCC1=O D70368 [0,0,0,1,1,0|1,0,0]=3 104 B8R1.50 NN1C(=O)CCC1=O T70071 [0,0,0,1,1,0|2,0,0]=4 105 B10R1.13 CC(=O)[C@@H]1CC=C(C)CC1 25854 [0,0,0,1,0,1|2,0,0]=4 106 B10R1.13 NC(=O)C1CCC(=O)CC1 S11473 [0,0,0,1,0,1|2,0,0]=4 107 B10R1.13 O=C1CC[C@@H](C(=O)O)NC1 66144 [0,0,0,1,0,1|2,0,0]=4 108 B10R1.54 CC(=O)O[C@@H]1C=CC(=O)C1 A10073 [0,0,0,1,0,1|0,0,2]=4 109 B10R1.54 CC(=O)O[C@@H]1C=CC(=O)C1 P15221 [0,0,0,1,0,1|0,0,2]=4 110 B10R1.54 O=C(O)C[C@H]1CCC(=O)C1 80174 [0,0,0,1,0,1|2,0,0]=4 111 B10R1.54 O=C(O)C[C@H]1CCC(=O)N1 AT10889 [0,0,0,1,0,1|2,0,0]=4 112 B10R1.59 CC(=O)C1=C(C)OC(C)=N1 C74185 [0,0,0,1,0,1|1,0,1]=4 113 B10R1.442 CC(=O)NC1(C(=O)O)CC1 C13103 [0,1,0,1,0,0|2,0,0]=4 114 B10R1.14 COC(=O)C1=CC(=O)CC1 24403 [0,1,0,1,0,0|1,0,1]=4 115 B10R1.14 COC(=O)[C@@H]1CCC(=S)N1 W12371 [0,1,0,1,0,0|1,1,0]=4 116 B10R1.14 COC(=O)[C@@H]1COC(=O)N1 74856 [0,1,0,1,0,0|2,0,0]=4 117 B10R1.14 COC(=O)[C@H]1CCC(=O)C1 P10176 [0,1,0,1,0,0|1,0,0]=3 118 B10R1.14 COC(=O)[C@H]1CCC(=O)C1 P12477 [0,1,0,1,0,0|1,0,0]=3 119 B10R1.64 CC(=O)O[C@H]1CCNC1=O W17926 [0,1,0,1,0,0|0,0,0]=2 120 B10R1.194 CN1C(=O)CC[C@H]1C(=O)O D78920 [0,1,0,1,0,0|2,0,0]=4 121 B10R1.194 CN1C(=O)CC[C@H]1C(=O)O F14371 [0,1,0,1,0,0|2,0,0]=4 122 B10R1.408 COC(=O)[C@H]1C[C@@H]1C(=O)O P15598 [0,1,0,1,0,0|2,0,0]=4 123 B10R1.408 COC(=O)[C@H]1C[C@H]1C(=O)O P15789 [0,1,0,1,0,0|2,0,0]=4 124 B10R1.408 COC(=O)[C@H]1C[C@H]1C(=O)O P17161 [0,1,0,1,0,0|2,0,0]=4 125 B10R1.113 CC(=O)N1CCCC(=O)C1 F13225 [0,1,0,1,0,0|2,0,0]=4 126 B10R1.113 CC(=O)N1CCNC(=O)C1 P16067 [0,1,0,1,0,0|2,0,0]=4 127 B10R1.113 O=C1CCC[C@H](C(=O)O)C1 D96696 [0,1,0,1,0,0|2,0,0]=4 128 B10R1.113 O=C1CCC[C@H](C(=O)O)C1 D96697 [0,1,0,1,0,0|2,0,0]=4 129 B10R1.113 O=C1CCC[C@H](C(=O)O)C1 F30241 [0,1,0,1,0,0|2,0,0]=4 130 B10R1.113 O=C1CCN[C@H](C(=O)O)C1 F13748 [0,1,0,1,0,0|2,0,0]=4 131 B8R0.28 CC(=O)OCCC(=O)O C77559 [1,0,0,0,0,1|1,0,0]=3