0 B7R0.16 CC(C)[C@@H](Br)C(=O)O B8237 [0,0,0,0,0,0|1,0,1]=2 1 B7R0.16 CC(C)[C@@H](N)C(=O)O V6098 [0,0,0,0,0,0|1,0,1]=2 2 B7R0.16 CC(C)[C@H](Br)C(=O)O B8238 [0,0,0,0,0,0|1,0,1]=2 3 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [0,0,0,0,0,0|0,0,2]=2 4 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,0,0,0,0,0|2,0,1]=3 5 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,0,0,0,0,0|2,0,1]=3 7 B6R0.2 C(C(=O)O)N(C)C D18801 [1,0,0,0,0,0|1,0,1]=3 8 B6R0.2 CC(C)=CC(=O)O D18784 [1,0,0,0,0,0|0,0,1]=2 9 B6R0.2 CC(C)CC(=N)N M13844 [1,0,0,0,0,0|2,0,1]=4 10 B6R0.3 CC(C)[C@@H](N)CO A5893 [1,0,0,0,0,0|1,0,2]=4 11 B6R0.3 CC(C)[C@H](N)CO V2118 [1,0,0,0,0,0|1,0,2]=4 12 B6R0.3 CC(C)[C@H](N)CO V2118 [1,0,0,0,0,0|1,0,2]=4 13 B6R0.3 CC(C)\C(N)=N\O H12994 [1,0,0,0,0,0|2,0,0]=3 14 B6R0.3 CC(O)\C(N)=N/O D13759 [1,0,0,0,0,0|3,0,0]=4 15 B6R0.3 CCC(N)C(=O)O A2780 [1,0,0,0,0,0|1,0,1]=3 16 B6R0.3 CC[C@H](N)C(=O)O H17729 [1,0,0,0,0,0|1,0,1]=3 17 B6R0.3 CC[C@H](N)C(N)=O A3220 [1,0,0,0,0,0|2,0,1]=4 18 B6R0.3 CC[C@H](N)C(N)=O A3220 [1,0,0,0,0,0|2,0,1]=4 19 B6R0.3 CN(C)\C(N)=N/O A12817 [1,0,0,0,0,0|3,0,0]=4 20 B6R0.3 COC(=O)[C@H](C)Cl M7191 [1,0,0,0,0,0|3,0,0]=4 21 B6R0.3 NCC(N)C(=O)O D14331 [1,0,0,0,0,0|2,0,1]=4 22 B6R0.3 NCC(N)C(=O)O D14332 [1,0,0,0,0,0|2,0,1]=4 23 B6R0.3 NC[C@H](N)C(=O)O A18206 [1,0,0,0,0,0|2,0,1]=4 24 B6R0.3 NC[C@H](O)C(=O)O I4023 [1,0,0,0,0,0|1,0,2]=4 25 B6R0.3 N[C@@H](CS)C(=O)O C0937 [1,0,0,0,0,0|2,0,1]=4 26 B6R0.3 N[C@@H](CS)C(=O)O C0937 [1,0,0,0,0,0|2,0,1]=4 27 B6R0.3 N[C@@H](CS)C(=O)O C2088 [1,0,0,0,0,0|2,0,1]=4 28 B6R0.3 N[C@@H](CS)C(=O)O C2088 [1,0,0,0,0,0|2,0,1]=4 29 B6R0.3 N[C@H](CO)C(=O)O S5985 [1,0,0,0,0,0|2,0,1]=4 30 B6R0.3 N[C@H](CS)C(=O)O C6089 [1,0,0,0,0,0|2,0,1]=4 31 B8R0.2 CCC(C)C(=O)C(=O)O M13252 [0,1,0,0,0,0|0,0,0]=1 32 B8R0.2 CC[C@H](C)[C@@H](N)C(=O)O A6306 [0,1,0,0,0,0|1,0,1]=3 33 B8R0.2 CC[C@H](C)[C@H](O)C(=O)O H12777 [0,1,0,0,0,0|0,0,2]=3 34 B8R0.2 COC(=O)[C@@H](N)C(C)C V7757 [0,1,0,0,0,0|1,0,1]=3 35 B8R0.2 COC(=O)[C@@H](N)[C@@H](C)O T7815 [0,1,0,0,0,0|2,0,1]=4 36 B8R0.27 C=C(C(=O)O)C(F)(F)F T12836 [0,1,0,0,0,0|3,0,0]=4 37 B8R0.27 CC(C)(C)C(N)C(=O)O B17745 [0,1,0,0,0,0|1,0,1]=3 38 B8R0.27 CC(C)(F)C(N)C(=O)O F13409 [0,1,0,0,0,0|1,0,1]=3 39 B8R0.27 CC(F)(F)C(N)C(=O)O A14131 [0,1,0,0,0,0|2,0,1]=4 40 B8R1.50 CC1=C(O)COC1=O H15815 [0,0,0,1,0,0|2,0,1]=4 41 B8R1.54 N[C@H](C(=O)O)C1CC1 A12813 [0,0,0,1,0,0|1,0,1]=3 42 B8R1.77 CC1(C)CC1C(=O)O D2248 [0,0,0,1,0,0|1,0,1]=3 43 B8R1.77 CC1(C)C[C@@H]1C(=O)O T7829 [0,0,0,1,0,0|1,0,1]=3 44 B8R1.77 CC1(C)C[C@@H]1C(N)=O D2247 [0,0,0,1,0,0|2,0,1]=4 45 B8R0.23 CC(C)C[C@@H](N)C(=O)O L2808 [0,0,0,0,0,1|1,0,1]=3 46 B8R0.23 CC(C)C[C@@H](O)C(=O)O H12699 [0,0,0,0,0,1|0,0,2]=3 47 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,0,0,0,0,1|1,0,1]=3 48 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,0,0,0,0,1|1,0,1]=3 49 B5R0.1 CCCC(=O)O B18853 [2,0,0,0,0,0|0,0,1]=3 50 B5R0.1 CNCC(=O)O S18803 [2,0,0,0,0,0|1,0,1]=4 51 B5R0.5 CC(=O)C(C)O A1243 [2,0,0,0,0,0|1,0,1]=4 52 B5R0.5 CC(Br)C(=O)O B18872 [2,0,0,0,0,0|1,0,0]=3 53 B5R0.5 CC(C)C(=N)N M12995 [2,0,0,0,0,0|2,0,0]=4 54 B5R0.5 CC(C)C(N)=O I11048 [2,0,0,0,0,0|1,0,0]=3 55 B5R0.5 CC(Cl)C(=O)Cl C18873 [2,0,0,0,0,0|2,0,0]=4 56 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [2,0,0,0,0,0|1,0,0]=3 57 B5R0.5 C[C@@H](N)C(=O)O A6086 [2,0,0,0,0,0|1,0,0]=3 58 B5R0.5 C[C@H](Cl)C(=O)O C4804 [2,0,0,0,0,0|1,0,0]=3 59 B5R0.5 C[C@H](N)C(N)=O A6327 [2,0,0,0,0,0|2,0,0]=4 60 B7R0.2 CCC(N)CC(=O)O A14449 [1,1,0,0,0,0|1,0,1]=4 61 B7R0.2 CCC(N)CC(=O)O A18198 [1,1,0,0,0,0|1,0,1]=4 62 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [1,1,0,0,0,0|1,0,1]=4 63 B7R0.2 CC[C@H](C)CC(=O)O M13871 [1,1,0,0,0,0|0,0,1]=3 64 B7R0.2 COC(=O)\C=C(\C)N A18843 [1,1,0,0,0,0|1,0,1]=4 65 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [1,1,0,0,0,0|1,0,1]=4 66 B7R0.2 N[C@H](CO)CC(=O)O A12916 [1,1,0,0,0,0|1,0,1]=4 67 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [1,1,0,0,0,0|1,0,1]=4 68 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [1,1,0,0,0,0|1,0,1]=4 69 B7R0.9 CC(C)(C)CC(=O)O B0283 [1,1,0,0,0,0|0,0,1]=3 70 B7R0.9 CC(C)(C)OC(N)=O B14424 [1,1,0,0,0,0|2,0,0]=4 71 B7R0.9 CC(C)(N)CC(=O)O A17650 [1,1,0,0,0,0|0,0,1]=3 72 B7R0.5 CCCC(N)C(=O)O N4933 [1,1,0,0,0,0|1,0,1]=4 73 B7R0.5 CCC[C@@H](N)C(=O)O N11127 [1,1,0,0,0,0|1,0,1]=4 74 B7R0.5 CCC[C@H](N)C(=O)O N11126 [1,1,0,0,0,0|1,0,1]=4 75 B7R0.5 CCC[C@H](N)C(=O)O N11126 [1,1,0,0,0,0|1,0,1]=4 76 B7R0.5 NCCC(N)C(=O)O D14772 [1,1,0,0,0,0|1,0,1]=4 77 B7R0.5 NCCC(O)C(=O)O H6206 [1,1,0,0,0,0|0,0,2]=4 78 B7R0.5 NCCC(O)C(=O)O H6206 [1,1,0,0,0,0|0,0,2]=4 79 B7R0.5 NCC[C@H](O)C(=O)O A7207 [1,1,0,0,0,0|0,0,2]=4 80 B7R0.5 N[C@@H](CCO)C(=O)O H5147 [1,1,0,0,0,0|1,0,1]=4 81 B7R0.5 N[C@H](CCO)C(=O)O A6105 [1,1,0,0,0,0|1,0,1]=4 82 B7R0.5 N[C@H](CCO)C(=O)O A6105 [1,1,0,0,0,0|1,0,1]=4 83 B7R0.5 [NH3+]C(CCBr)C(=O)O A12763 [1,1,0,0,0,0|1,0,1]=4 84 B7R0.10 CC(CCl)\C(N)=N/O C13725 [1,1,0,0,0,0|2,0,0]=4 85 B7R0.13 CCC(C)(O)C(=O)O H0152 [1,1,0,0,0,0|0,0,2]=4 86 B7R0.13 CC[C@@](C)(N)C(=O)O A16690 [1,1,0,0,0,0|1,0,1]=4 87 B7R0.14 CC(C)(C)\C(N)=N\O H12996 [1,1,0,0,0,0|2,0,0]=4 88 B9R0.11 CC(C)C[C@@](C)(N)C(=O)O A16691 [0,1,0,0,0,1|1,0,1]=4 89 B9R0.23 CC(C)CC(=O)C(=O)O[Na] K12664 [0,1,0,0,0,1|0,0,0]=2 90 B9R0.23 COC(=O)[C@@H](N)CC(C)C L5534 [0,1,0,0,0,1|1,0,1]=4 91 B9R0.23 COC(=O)[C@H](N)CC(C)C H8262 [0,1,0,0,0,1|1,0,1]=4 92 B9R0.6 CCOC(=O)[C@@H](N)C(C)C V8260 [0,2,0,0,0,0|1,0,1]=4 93 B9R0.33 CC(C)[C@H](NC=O)C(=O)O V6329 [0,2,0,0,0,0|0,0,1]=3 94 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [1,0,0,1,0,0|1,0,1]=4 95 B7R1.2 O=C1C[C@H](O)CO1 H2611 [1,0,0,1,0,0|1,0,1]=4 96 B7R1.20 O=C(O)CC1CC1 C2235 [1,0,0,1,0,0|0,0,1]=3 97 B7R1.4 C=C1CCOC1=O M11697 [1,0,0,1,0,0|1,0,0]=3 98 B7R1.4 CC1OCCC1=O M5424 [1,0,0,1,0,0|1,0,1]=4 99 B7R1.4 N[C@@H]1CONC1=O C5656 [1,0,0,1,0,0|2,0,0]=4 100 B7R1.4 O=C1OCCC1Br B11067 [1,0,0,1,0,0|1,0,1]=4 101 B7R1.18 O=C(O)C1CCN1 A19377 [1,0,0,1,0,0|1,0,1]=4 102 B7R1.18 O=C(O)[C@@H]1CCN1 A17680 [1,0,0,1,0,0|1,0,1]=4 103 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [1,0,0,1,0,0|1,0,1]=4 104 B7R1.18 O=C(O)[C@@H]1CCN1 A5102 [1,0,0,1,0,0|1,0,1]=4 105 B7R1.18 O=C(O)[C@H]1CCN1 A7252 [1,0,0,1,0,0|1,0,1]=4 106 B7R1.19 NC1(C(=O)O)CC1 A12552 [1,0,0,1,0,0|1,0,1]=4 107 B7R1.22 N\C(=N/O)C1CC1 H13012 [1,0,0,1,0,0|2,0,0]=4 108 B9R1.35 CC(C)[C@@H]1COC(=O)N1 I5890 [0,0,0,1,0,1|1,0,1]=4 109 B9R1.35 CC(C)[C@H]1COC(=O)N1 I2202 [0,0,0,1,0,1|1,0,1]=4 110 B9R1.35 CC1CNC(C(=O)O)C1 M7325 [0,0,0,1,0,1|1,0,1]=4 111 B9R1.38 CC1(C)NC(=O)NC1=O D4991 [0,0,0,1,0,1|1,0,0]=3 112 B9R1.38 CC1(C)OC(=O)NC1=O D5670 [0,0,0,1,0,1|0,0,0]=2 113 B9R1.38 CC1(C)OC(=O)NC1=O D5670 [0,0,0,1,0,1|0,0,0]=2 114 B9R1.112 N[C@@H](CC1CC1)C(=O)O L11123 [0,0,0,1,0,1|1,0,1]=4 115 B9R1.37 CC1=C(O)C(=O)C(C)O1 H2641 [0,1,0,1,0,0|2,0,0]=4 116 B9R1.37 CC1=C(O)C(=O)OC1C D6964 [0,1,0,1,0,0|0,0,2]=4 117 B9R1.41 CC1CNCC1C(=O)O M13281 [0,1,0,1,0,0|1,0,1]=4 118 B9R1.101 COC(=O)[C@@H](N)C1CC1 A15419 [0,1,0,1,0,0|1,0,1]=4 119 B9R0.7 CC(S)C(=O)NCC(=O)O T3176 [0,0,0,0,0,2|1,0,0]=3 120 B9R0.7 CC(S)C(=O)NCC(=O)O T3176 [0,0,0,0,0,2|1,0,0]=3 121 B9R0.53 CC(C)C[C@@H](N)CC(=O)O A18230 [0,0,0,0,0,2|1,0,1]=4 122 B9R0.53 CC(C)C[C@@H](N)CC(=O)O A18231 [0,0,0,0,0,2|1,0,1]=4 123 B9R0.53 C\C(N)=C\C(=O)OC(C)C I1588 [0,0,0,0,0,2|2,0,0]=4