0 B8R0.9 NCC(=O)CCC(=O)O A4094 [0,0,0,0,0,0|2,0,2]=4 1 B8R0.9 NCC(=O)CCC(=O)O A4094 [0,0,0,0,0,0|2,0,2]=4 2 B7R0.4 C=CCNCC(=O)O A18405 [1,0,0,0,0,0|1,0,0]=2 3 B7R0.4 CC(=O)CCCCCl C18888 [1,0,0,0,0,0|2,0,1]=4 4 B7R0.4 O=C(Cl)CCCCBr B9001 [1,0,0,0,0,0|2,0,1]=4 5 B9R0.7 NC(=O)CC[C@H](N)C(=O)O G1257 [0,1,0,0,0,0|2,0,0]=3 6 B9R0.7 N[C@@H](CCC(=O)O)C(=O)O G3122 [0,1,0,0,0,0|1,0,0]=2 7 B9R0.7 N[C@H](CCC(=O)O)C(=O)O G6090 [0,1,0,0,0,0|1,0,0]=2 8 B9R1.35 CC1CNC(C(=O)O)C1 M7325 [0,0,0,1,0,0|2,0,1]=4 9 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 H2190 [0,0,0,1,0,0|2,0,1]=4 10 B9R1.35 O=C(O)[C@@H]1C[C@@H](O)CN1 H2190 [0,0,0,1,0,0|2,0,1]=4 11 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H12478 [0,0,0,1,0,0|2,0,1]=4 12 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H12478 [0,0,0,1,0,0|2,0,1]=4 13 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 H7112 [0,0,0,1,0,0|2,0,1]=4 14 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 A2497 [0,0,0,1,0,0|2,0,1]=4 15 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 A2497 [0,0,0,1,0,0|2,0,1]=4 16 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 H7114 [0,0,0,1,0,0|2,0,1]=4 17 B7R0.2 CCC(N)CC(=O)O A14449 [0,0,0,0,1,0|0,0,2]=3 18 B7R0.2 CCC(N)CC(=O)O A18198 [0,0,0,0,1,0|0,0,2]=3 19 B7R0.2 CC[C@@H](N)CC(=O)O A18229 [0,0,0,0,1,0|0,0,2]=3 20 B7R0.2 CC[C@H](C)CC(=O)O M13871 [0,0,0,0,1,0|1,0,2]=4 21 B7R0.2 NC[C@@H](O)CC(=O)O A2622 [0,0,0,0,1,0|2,0,1]=4 22 B7R0.2 N[C@H](CO)CC(=O)O A12916 [0,0,0,0,1,0|1,0,1]=3 23 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,0,0,0,1,0|1,0,2]=4 24 B7R0.2 [NH3+][C@@H](CO)CC(=O)O H13159 [0,0,0,0,1,0|1,0,2]=4 25 B6R0.1 C=CC(O)CCN A15818 [2,0,0,0,0,0|2,0,0]=4 26 B6R0.4 C=CCCC(=N)N P16910 [2,0,0,0,0,0|2,0,0]=4 27 B6R0.4 NCCCC(=O)O A19243 [2,0,0,0,0,0|0,0,0]=2 28 B6R0.4 O=C(Cl)CCCCl C18875 [2,0,0,0,0,0|2,0,0]=4 29 B8R0.5 C=CC[C@H](N)CC(=O)O A15403 [1,1,0,0,0,0|0,0,0]=2 30 B8R0.5 CCCC(N)CC(=O)O A14453 [1,1,0,0,0,0|0,0,2]=4 31 B8R0.28 C=C(Cl)CCCC(=O)O C15670 [1,1,0,0,0,0|0,0,0]=2 32 B8R0.28 O=C(O)CCCC(=O)O G18793 [1,1,0,0,0,0|1,0,0]=3 33 B8R0.23 C=C(C)C(N)CC(=O)O A14655 [1,1,0,0,0,0|1,0,1]=4 34 B8R0.23 CC(C)C[C@@H](N)C(=O)O L2808 [1,1,0,0,0,0|1,0,1]=4 35 B8R0.23 CC(C)C[C@@H](O)C(=O)O H12699 [1,1,0,0,0,0|1,0,1]=4 36 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [1,1,0,0,0,0|1,0,1]=4 37 B8R0.23 CC(C)C[C@H](N)C(=O)O L0932 [1,1,0,0,0,0|1,0,1]=4 38 B8R0.23 NC(=O)C[C@H](N)C(=O)O A6288 [1,1,0,0,0,0|1,0,1]=4 39 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O S0868 [0,1,0,0,0,1|1,0,0]=3 40 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O S0868 [0,1,0,0,0,1|1,0,0]=3 41 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O A2149 [0,1,0,0,0,1|1,0,0]=3 42 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O A2149 [0,1,0,0,0,1|1,0,0]=3 43 B10R0.98 N[C@H](CCCC(=O)O)C(=O)O A7505 [0,1,0,0,0,1|1,0,0]=3 44 B10R0.43 C[C@@](N)(CCC(=O)O)C(=O)O A7507 [0,2,0,0,0,0|1,0,0]=3 45 B10R0.96 NC(CCC(=O)O)CC(=O)O A18193 [0,2,0,0,0,0|0,0,1]=3 46 B8R1.1 O=C1CC[C@@H](CBr)N1 B12676 [1,0,0,1,0,0|1,0,1]=4 47 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [1,0,0,1,0,0|1,0,1]=4 48 B8R1.1 O=C1CC[C@@H](CO)N1 H12661 [1,0,0,1,0,0|1,0,1]=4 49 B8R1.4 NC1=CC(=O)CCC1 A11848 [1,0,0,1,0,0|2,0,0]=4 50 B8R1.4 O=C1C=C(Cl)CCC1 C14310 [1,0,0,1,0,0|2,0,0]=4 51 B8R1.7 O=C(O)C1CC=CC1 C3045 [1,0,0,1,0,0|0,0,2]=4 52 B8R1.7 O=C(O)C1CCCN1 P6294 [1,0,0,1,0,0|1,0,1]=4 53 B8R1.7 O=C(O)C1CCNC1 P12835 [1,0,0,1,0,0|1,0,1]=4 54 B8R1.7 O=C(O)C1CCOC1 T15197 [1,0,0,1,0,0|1,0,1]=4 55 B8R1.7 O=C(O)[C@@H]1CCCO1 T3062 [1,0,0,1,0,0|1,0,1]=4 56 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [1,0,0,1,0,0|1,0,1]=4 57 B8R1.7 O=C(O)[C@H]1CCCN1 P0396 [1,0,0,1,0,0|1,0,1]=4 58 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [1,0,0,1,0,0|1,0,1]=4 59 B8R1.7 O=C(O)[C@H]1CCCO1 T6625 [1,0,0,1,0,0|1,0,1]=4 60 B8R1.43 NCC1CC1C(=O)O A12911 [1,0,0,1,0,0|1,0,1]=4 61 B8R1.77 CC1(C)CC1C(=O)O D2248 [1,0,0,1,0,0|1,0,1]=4 62 B8R1.77 CC1(C)C[C@@H]1C(=O)O T7829 [1,0,0,1,0,0|1,0,1]=4 63 B8R1.18 N[C@@H]1CC(=O)OC1=O A18191 [0,0,0,1,1,0|1,0,0]=3 64 B10R1.13 NC1CCC(C(=O)O)CC1 A15458 [0,0,0,1,0,1|0,0,2]=4 65 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 A18113 [0,0,0,1,0,1|0,0,2]=4 66 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 A18113 [0,0,0,1,0,1|0,0,2]=4 67 B10R1.13 N[C@H]1CC[C@H](C(=O)O)CC1 A18114 [0,0,0,1,0,1|0,0,2]=4 68 B10R1.54 N[C@@H]1CCN(CC(=O)O)C1 A15431 [0,0,0,1,0,1|0,0,2]=4 69 B10R1.64 NC1CCCC1CC(=O)O A12909 [0,1,0,1,0,0|0,0,2]=4 70 B10R1.66 O=C(O)CCC1=NC=CN1 I14885 [0,1,0,1,0,0|0,0,1]=3 71 B6R0.3 CCC(N)C(=O)O A2780 [0,0,0,0,2,0|0,0,2]=4 72 B6R0.3 CC[C@H](N)C(=O)O H17729 [0,0,0,0,2,0|0,0,2]=4 73 B6R0.3 NCC(N)C(=O)O D14331 [0,0,0,0,2,0|1,0,1]=4 74 B6R0.3 NCC(N)C(=O)O D14332 [0,0,0,0,2,0|1,0,1]=4 75 B6R0.3 NC[C@H](N)C(=O)O A18206 [0,0,0,0,2,0|1,0,1]=4 76 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,0,0,0,2,0|1,0,1]=4 77 B6R0.3 N[C@@H](CS)C(=O)O C0937 [0,0,0,0,2,0|1,0,1]=4 78 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,0,0,0,2,0|1,0,1]=4 79 B6R0.3 N[C@@H](CS)C(=O)O C2088 [0,0,0,0,2,0|1,0,1]=4 80 B6R0.3 N[C@H](CO)C(=O)O S5985 [0,0,0,0,2,0|1,0,1]=4 81 B6R0.3 N[C@H](CS)C(=O)O C6089 [0,0,0,0,2,0|1,0,1]=4