0 B7R0.6 C(NC(C)=O)C(=O)O A1250 [0,0,0,0,0,0|3,0,1]=4 1 B7R0.6 CC(=O)CNC(C)=O O12675 [0,0,0,0,0,0|2,0,1]=3 2 B7R0.6 CN(C)CCC(=N)N D13681 [0,0,0,0,0,0|4,0,0]=4 3 B7R0.6 C[C@H](O)CC[C@H](C)O H5146 [0,0,0,0,0,0|2,0,2]=4 4 B6R0.4 NCCCC(=O)O A19243 [1,0,0,0,0,0|3,0,0]=4 5 B6R0.4 O=C(Cl)CCCCl C18875 [1,0,0,0,0,0|3,0,0]=4 6 B8R0.9 CC(C)OCC(O)CN A13250 [0,1,0,0,0,0|2,0,1]=4 7 B8R0.23 CC(=O)O[C@@H](C)C(=O)O A18048 [0,1,0,0,0,0|2,0,1]=4 8 B8R0.23 CC(C)C[C@@H](N)C(=O)O L2808 [0,1,0,0,0,0|2,0,0]=3 9 B8R0.23 CC(C)C[C@@H](O)C(=O)O H12699 [0,1,0,0,0,0|2,0,0]=3 10 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,1,0,0,0,0|2,0,0]=3 11 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [0,1,0,0,0,0|2,0,0]=3 12 B8R0.29 CC(C)(C)[NH2+]CC(=O)Cl B12779 [0,1,0,0,0,0|3,0,0]=4 13 B8R0.29 CC(C)(C)[NH2+]CC(=O)O B13229 [0,1,0,0,0,0|3,0,0]=4 14 B8R0.29 CC(C)(N)CNC(N)=O A17904 [0,1,0,0,0,0|2,0,0]=3 15 B8R0.29 CC(C)(N)CNC(N)=O A17905 [0,1,0,0,0,0|2,0,0]=3 16 B8R1.3 CN1CCC(=O)CC1 M3185 [0,0,0,1,0,0|2,0,0]=3 17 B8R1.3 C[C@H]1CC[C@H](N)CC1 M17931 [0,0,0,1,0,0|2,0,1]=4 18 B8R1.3 C[C@H]1CC[C@H](N)CC1 M6135 [0,0,0,1,0,0|2,0,1]=4 19 B8R1.3 O=C1CCC(O)CC1 H15821 [0,0,0,1,0,0|2,0,0]=3 20 B8R1.3 O=C1CC[C@H](O)CN1 H14910 [0,0,0,1,0,0|2,0,0]=3 21 B8R1.51 O=S1(=O)CC(Br)CO1 B14260 [0,0,0,1,0,0|3,0,0]=4 22 B8R1.77 CC1(C)CC1C(=O)O D2248 [0,0,0,1,0,0|2,0,0]=3 23 B8R1.77 CC1(C)C[C@@H]1C(=O)O T7829 [0,0,0,1,0,0|2,0,0]=3 24 B8R1.77 CC1(C)C[C@@H]1C(N)=O D2247 [0,0,0,1,0,0|2,0,0]=3 25 B6R0.2 C(C(=O)O)N(C)C D18801 [0,0,0,0,1,0|2,0,0]=3 26 B6R0.2 CC(C)=CC(=O)O D18784 [0,0,0,0,1,0|1,0,2]=4 27 B6R0.2 CC(C)CC(=N)N M13844 [0,0,0,0,1,0|2,0,0]=3 28 B5R0.1 CCCC(=O)O B18853 [2,0,0,0,0,0|1,0,0]=3 29 B5R0.1 CCC[C@H](C)O P4807 [2,0,0,0,0,0|0,0,2]=4 30 B5R0.1 CNCC(=O)O S18803 [2,0,0,0,0,0|2,0,0]=4 31 B5R0.1 COC[C@@H](C)O M5850 [2,0,0,0,0,0|1,0,0]=3 32 B5R0.1 COC[C@H](C)O M5856 [2,0,0,0,0,0|1,0,0]=3 33 B7R0.2 CCC(N)CC(=O)O A14449 [1,1,0,0,0,0|2,0,0]=4 34 B7R0.2 CCC(N)CC(=O)O A18198 [1,1,0,0,0,0|2,0,0]=4 35 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [1,1,0,0,0,0|2,0,0]=4 36 B7R0.2 CC[C@H](C)CC(=O)O M13871 [1,1,0,0,0,0|2,0,0]=4 37 B7R0.3 CCOCC(O)CN A15120 [1,1,0,0,0,0|1,0,1]=4 38 B7R0.4 CC(=O)CCCCCl C18888 [1,1,0,0,0,0|1,0,0]=3 39 B7R0.4 O=C(Cl)CCCCBr B9001 [1,1,0,0,0,0|2,0,0]=4 40 B7R0.5 CCCC(N)C(=O)O N4933 [1,1,0,0,0,0|2,0,0]=4 41 B7R0.5 CCC[C@@H](N)C(=O)O N11127 [1,1,0,0,0,0|2,0,0]=4 42 B7R0.5 CCC[C@H](N)C(=O)O N11126 [1,1,0,0,0,0|2,0,0]=4 43 B7R0.5 CCC[C@H](N)C(=O)O N11126 [1,1,0,0,0,0|2,0,0]=4 44 B7R0.9 CC(C)(C)CC(=O)O B0283 [0,1,0,0,1,0|1,0,0]=3 45 B7R0.9 CC(C)(C)OC(N)=O B14424 [0,1,0,0,1,0|1,0,0]=3 46 B7R0.9 CC(C)(N)CC(=O)O A17650 [0,1,0,0,1,0|1,0,0]=3 47 B7R0.9 C[N+](C)(C)CC(=O)Cl C12709 [0,1,0,0,1,0|2,0,0]=4 48 B7R0.16 CC(C)[C@@H](Br)C(=O)O B8237 [0,1,0,0,1,0|1,0,0]=3 49 B7R0.16 CC(C)[C@@H](N)C(=O)O V6098 [0,1,0,0,1,0|1,0,0]=3 50 B7R0.16 CC(C)[C@H](Br)C(=O)O B8238 [0,1,0,0,1,0|1,0,0]=3 51 B7R0.16 CC(C)[C@H](O)C(=O)O H12825 [0,1,0,0,1,0|1,0,0]=3 52 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O A0398 [0,1,0,0,1,0|2,0,0]=4 53 B7R0.16 C[C@@H](O)[C@H](N)C(=O)O T0933 [0,1,0,0,1,0|2,0,0]=4 54 B7R0.16 C[C@H](O)[C@@H](N)C(=O)O T0397 [0,1,0,0,1,0|2,0,0]=4 55 B9R0.1 CC(C)COCC(O)CN A14681 [0,1,0,0,0,1|0,0,2]=4 56 B9R0.7 CC(C)COC(=O)[C@H](C)Cl I7659 [0,1,0,0,0,1|1,0,1]=4 57 B9R0.53 CC(C)C[C@@H](N)CC(=O)O A18230 [0,1,0,0,0,1|2,0,0]=4 58 B9R0.53 CC(C)C[C@@H](N)CC(=O)O A18231 [0,1,0,0,0,1|2,0,0]=4 59 B9R0.23 CC(C)CC(=O)C(=O)O[Na] K12664 [0,2,0,0,0,0|2,0,0]=4 60 B9R0.23 COC(=O)[C@@H](N)CC(C)C L5534 [0,2,0,0,0,0|1,0,0]=3 61 B9R0.23 COC(=O)[C@H](N)CC(C)C H8262 [0,2,0,0,0,0|1,0,0]=3 62 B9R0.43 CCC(CO)CCC(C)=O H11451 [0,2,0,0,0,0|1,0,0]=3 63 B9R0.64 CC(C)(CO)COC(N)=O C17002 [0,2,0,0,0,0|1,0,0]=3 64 B9R0.11 CC(C)C[C@@](C)(N)C(=O)O A16691 [0,2,0,0,0,0|2,0,0]=4 65 B7R1.2 O=C1C[C@@H](O)CO1 H7194 [1,0,0,1,0,0|1,0,0]=3 66 B7R1.2 O=C1C[C@H](O)CN1 H2610 [1,0,0,1,0,0|2,0,0]=4 67 B7R1.2 O=C1C[C@H](O)CN1 H2610 [1,0,0,1,0,0|2,0,0]=4 68 B7R1.2 O=C1C[C@H](O)CO1 H2611 [1,0,0,1,0,0|1,0,0]=3 69 B7R1.3 CC1CCCNC1 P3032 [1,0,0,1,0,0|1,0,1]=4 70 B7R1.3 CC1CCNCC1 M11273 [1,0,0,1,0,0|2,0,0]=4 71 B7R1.3 O=C1C=CCCC1 C17765 [1,0,0,1,0,0|1,0,1]=4 72 B7R1.3 O=C1CCNCC1 P3649 [1,0,0,1,0,0|2,0,0]=4 73 B7R1.3 O=C1CCNCC1 P7276 [1,0,0,1,0,0|2,0,0]=4 74 B7R1.3 O=C1CCOCC1 T11055 [1,0,0,1,0,0|2,0,0]=4 75 B7R1.3 O=C1CNCCN1 P12440 [1,0,0,1,0,0|2,0,0]=4 76 B7R1.20 O=C(O)CC1CC1 C2235 [1,0,0,1,0,0|2,0,0]=4 77 B9R1.35 CC(C)[C@@H]1COC(=O)N1 I5890 [0,0,0,1,0,1|1,0,0]=3 78 B9R1.35 CC(C)[C@H]1COC(=O)N1 I2202 [0,0,0,1,0,1|1,0,0]=3 79 B9R1.35 CC1CNC(C(=O)O)C1 M7325 [0,0,0,1,0,1|2,0,0]=4 80 B9R1.1 O=C1CO[C@@H](CO)CN1 H16874 [0,1,0,1,0,0|2,0,0]=4 81 B9R1.112 N[C@@H](CC1CC1)C(=O)O L11123 [0,1,0,1,0,0|2,0,0]=4 82 B5R0.5 CC(=O)C(C)O A1243 [0,0,0,0,2,0|1,0,0]=3 83 B5R0.5 CC(Br)C(=O)O B18872 [0,0,0,0,2,0|2,0,0]=4 84 B5R0.5 CC(C)C(=N)N M12995 [0,0,0,0,2,0|2,0,0]=4 85 B5R0.5 CC(C)C(N)=O I11048 [0,0,0,0,2,0|1,0,0]=3 86 B5R0.5 CC(Cl)C(=O)Cl C18873 [0,0,0,0,2,0|2,0,0]=4 87 B5R0.5 C[C@@H](Cl)C(=O)O C6128 [0,0,0,0,2,0|2,0,0]=4 88 B5R0.5 C[C@@H](N)C(=O)O A6086 [0,0,0,0,2,0|2,0,0]=4 89 B5R0.5 C[C@H](Cl)C(=O)O C4804 [0,0,0,0,2,0|2,0,0]=4 90 B5R0.5 C[C@H](N)C(N)=O A6327 [0,0,0,0,2,0|2,0,0]=4