0 B8R0.9 C=CC(N)CCC(=O)O M11617 [0,0,0,0,0,0|0,0,0]=0 1 B8R0.9 C=CC(N)CCC(=O)O M15272 [0,0,0,0,0,0|0,0,0]=0 2 B8R0.9 NCC(=O)CCC(=O)O M14958 [0,0,0,0,0,0|2,0,2]=4 3 B7R0.4 CCCCCC(=O)O M19562 [1,0,0,0,0,0|0,0,2]=3 4 B7R0.4 NCCCCC(=O)O M19658 [1,0,0,0,0,0|1,0,1]=3 5 B7R0.6 CC(=O)CCC(=O)O M20243 [1,0,0,0,0,0|1,0,2]=4 6 B7R0.6 CC(C)CCC(=O)O M27056 [1,0,0,0,0,0|1,0,1]=3 7 B7R0.6 N=C(N)NCC(=O)O M18468 [1,0,0,0,0,0|2,0,1]=4 8 B7R0.6 O=C(O)CCC(=O)O M10390 [1,0,0,0,0,0|2,0,1]=4 9 B7R0.6 O=C(O)CC[N+](=O)[O-] M18672 [1,0,0,0,0,0|3,0,0]=4 10 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M19656 [0,1,0,0,0,0|3,0,0]=4 11 B9R0.7 CC(=O)OC[C@H](N)C(=O)O M21376 [0,1,0,0,0,0|3,0,0]=4 12 B9R0.7 CC(CCC(=O)O)C(=O)O M19852 [0,1,0,0,0,0|2,0,0]=3 13 B9R0.7 CC(CCC(=O)O)C(=O)O M19999 [0,1,0,0,0,0|2,0,0]=3 14 B9R0.7 CS(=O)CCC(N)C(=O)O M22467 [0,1,0,0,0,0|3,0,0]=4 15 B9R0.7 CS(=O)CC[C@H](N)C(=O)O M27086 [0,1,0,0,0,0|3,0,0]=4 16 B9R0.7 NC(=O)CCC(N)C(=O)O M15638 [0,1,0,0,0,0|2,0,0]=3 17 B9R0.7 NC(=O)CC[C@@H](N)C(=O)O M18869 [0,1,0,0,0,0|2,0,0]=3 18 B9R0.7 NC(=O)CC[C@H](N)C(=O)O M15070 [0,1,0,0,0,0|2,0,0]=3 19 B9R0.7 NC(=O)NC[C@H](N)C(=O)O M22722 [0,1,0,0,0,0|3,0,0]=4 20 B9R0.7 NC(CCC(=O)O)C(=O)O M18825 [0,1,0,0,0,0|1,0,0]=2 21 B9R0.7 NC(CCC(=O)O)C(=O)[O-] M27259 [0,1,0,0,0,0|1,0,0]=2 22 B9R0.7 N[C@@H](CCC(=O)O)C(=O)[O-] M18010 [0,1,0,0,0,0|1,0,0]=2 23 B9R0.7 N[C@H](CCC(=O)O)C(=O)O M24704 [0,1,0,0,0,0|1,0,0]=2 24 B9R0.7 O=C(O)CCC(=O)C(=O)O M20576 [0,1,0,0,0,0|2,0,1]=4 25 B9R0.7 O=C(O)CCC(=O)C(=O)O M27361 [0,1,0,0,0,0|2,0,1]=4 26 B9R0.7 O=C(O)CCC(=O)C(=O)[O-] M19760 [0,1,0,0,0,0|2,0,1]=4 27 B9R0.7 O=C([O-])CCC(O)C(=O)[O-] M15402 [0,1,0,0,0,0|2,0,1]=4 28 B9R0.7 O=C([O-])CCC(O)C(=O)[O-] M27446 [0,1,0,0,0,0|2,0,1]=4 29 B9R0.7 O=C([O-])CC[C@@H](O)C(=O)[O-] M10168 [0,1,0,0,0,0|2,0,1]=4 30 B9R1.35 O=C(O)C1CC(O)CN1 M18696 [0,0,0,1,0,0|2,0,1]=4 31 B9R1.35 O=C(O)[C@@H]1C[C@H](O)CN1 M28133 [0,0,0,1,0,0|2,0,1]=4 32 B9R1.35 O=C(O)[C@H]1C[C@@H](O)CN1 M19584 [0,0,0,1,0,0|2,0,1]=4 33 B7R0.2 NCC(O)CC(=O)O M16625 [0,0,0,0,1,0|2,0,1]=4 34 B6R0.4 C#CCCC(=O)O M15288 [2,0,0,0,0,0|0,0,2]=4 35 B6R0.4 C=CCCC(=O)O M21389 [2,0,0,0,0,0|0,0,0]=2 36 B6R0.4 CCCCC(=O)O M19748 [2,0,0,0,0,0|0,0,1]=3 37 B6R0.4 CCCCC(C)=O M20883 [2,0,0,0,0,0|1,0,1]=4 38 B6R0.4 CCOCC(=O)O M28131 [2,0,0,0,0,0|1,0,1]=4 39 B6R0.4 CSCCC(=O)O M20021 [2,0,0,0,0,0|1,0,1]=4 40 B6R0.4 NCCCC(=O)O M15043 [2,0,0,0,0,0|0,0,0]=2 41 B6R0.4 O=CNCC(=O)O M19686 [2,0,0,0,0,0|2,0,0]=4 42 B8R0.7 CCCCCCC(=O)O M19552 [1,1,0,0,0,0|0,0,2]=4 43 B8R0.7 NCCCCCC(=O)O M15254 [1,1,0,0,0,0|0,0,2]=4 44 B8R0.28 CC(=O)NCCC(=O)O M13947 [1,1,0,0,0,0|1,0,1]=4 45 B8R0.28 N=C(N)NCCC(=O)O M20869 [1,1,0,0,0,0|2,0,0]=4 46 B8R0.28 NC(=O)NCCC(=O)O M19721 [1,1,0,0,0,0|2,0,0]=4 47 B8R0.28 O=C(O)CCCC(=O)O M19551 [1,1,0,0,0,0|1,0,0]=3 48 B8R0.23 CC(C)C(N)CC(=O)O M20275 [1,1,0,0,0,0|1,0,1]=4 49 B8R0.23 CC(C)CC(N)C(=O)O M18908 [1,1,0,0,0,0|1,0,1]=4 50 B8R0.23 CC(C)CC(N)C(=O)O M19596 [1,1,0,0,0,0|1,0,1]=4 51 B8R0.23 CC(C)C[C@@H](N)C(=O)O M24264 [1,1,0,0,0,0|1,0,1]=4 52 B8R0.23 CC(C)C[C@H](O)C(=O)O M19996 [1,1,0,0,0,0|1,0,1]=4 53 B8R0.23 NC(=O)CC(N)C(=O)O M19019 [1,1,0,0,0,0|1,0,1]=4 54 B8R0.23 NC(=O)C[C@@H](N)C(=O)O M29293 [1,1,0,0,0,0|1,0,1]=4 55 B8R0.23 NC(=O)C[C@H](N)C(=O)O M21607 [1,1,0,0,0,0|1,0,1]=4 56 B10R0.98 NC(CCCC(=O)O)C(=O)O M19620 [0,1,0,0,0,1|1,0,0]=3 57 B10R0.98 N[C@@H](CSCC(=O)O)C(=O)O M18287 [0,1,0,0,0,1|1,0,0]=3 58 B10R0.92 CP(=O)(O)CCC(N)C(=O)O M26697 [0,2,0,0,0,0|2,0,0]=4 59 B10R0.26 C=CCS(=O)C[C@H](N)C(=O)O M20467 [0,2,0,0,0,0|2,0,0]=4 60 B10R0.96 CC(CCC(=O)O)CC(=O)O M19985 [0,2,0,0,0,0|1,0,1]=4 61 B8R1.7 O=C(O)C1CCCN1 M18044 [1,0,0,1,0,0|1,0,1]=4 62 B8R1.7 O=C(O)[C@H]1CCCN1 M20032 [1,0,0,1,0,0|1,0,1]=4 63 B6R0.2 CC(C)CC(=O)O M20269 [1,0,0,0,1,0|1,0,1]=4 64 B6R0.2 CC(N)CC(=O)O M24529 [1,0,0,0,1,0|0,0,1]=3 65 B6R0.2 CC(O)CC(=O)O M19752 [1,0,0,0,1,0|1,0,1]=4 66 B6R0.2 C[C@@H](O)CC(=O)O M20064 [1,0,0,0,1,0|1,0,1]=4 67 B6R0.2 C[C@H](O)CC(=O)O M26587 [1,0,0,0,1,0|1,0,1]=4 68 B6R0.3 CC[C@@H](N)C(=O)O M27073 [0,0,0,0,2,0|0,0,2]=4 69 B6R0.3 CC[C@H](N)C(=O)O M20001 [0,0,0,0,2,0|0,0,2]=4 70 B6R0.3 NC(CO)C(=O)O M18819 [0,0,0,0,2,0|1,0,1]=4 71 B6R0.3 NC(CO)C(=O)O M21581 [0,0,0,0,2,0|1,0,1]=4 72 B6R0.3 NC(CS)C(=O)O M18739 [0,0,0,0,2,0|1,0,1]=4 73 B6R0.3 NC(CS)C(=O)O M21191 [0,0,0,0,2,0|1,0,1]=4 74 B6R0.3 NCC(N)C(=O)O M19732 [0,0,0,0,2,0|1,0,1]=4 75 B6R0.3 NC[C@H](N)C(=O)O M20543 [0,0,0,0,2,0|1,0,1]=4 76 B6R0.3 NC[C@H](N)C(=O)O M20745 [0,0,0,0,2,0|1,0,1]=4 77 B6R0.3 N[C@@H](CCl)C(=O)O M20568 [0,0,0,0,2,0|1,0,1]=4 78 B6R0.3 N[C@@H](CS)C(=O)O M24719 [0,0,0,0,2,0|1,0,1]=4 79 B6R0.3 N[C@@H](C[SeH])C(=O)O M28679 [0,0,0,0,2,0|1,0,1]=4 80 B6R0.3 N[C@H](CO)C(=O)O M21605 [0,0,0,0,2,0|1,0,1]=4 81 B6R0.3 N[C@H](CS)C(=O)O M26137 [0,0,0,0,2,0|1,0,1]=4