0 B7R0.6 CC(=O)CCC(=O)O DB02239 [0,0,0,0,0,0|1,0,1]=2 1 B7R0.6 CC(=O)CCC(=O)[O-] DB13800 [0,0,0,0,0,0|1,0,2]=3 2 B7R0.6 CC(=O)NCC(=O)O DB02713 [0,0,0,0,0,0|2,0,0]=2 3 B7R0.6 CC(C)CCC(=O)O DB03993 [0,0,0,0,0,0|0,0,2]=2 4 B7R0.6 N=C(N)NCC(=O)O DB02751 [0,0,0,0,0,0|3,0,0]=3 5 B7R0.6 O=C(O)\C=C/C(=O)O DB04299 [0,0,0,0,0,0|2,0,1]=3 6 B7R0.6 O=C(O)\C=C\C(=O)O DB01677 [0,0,0,0,0,0|2,0,1]=3 7 B6R0.4 CCCCC(=O)O DB02406 [1,0,0,0,0,0|0,0,2]=3 8 B8R0.9 C(C)=C(/N)CCC(=O)O DB01699 [0,1,0,0,0,0|1,0,1]=3 9 B8R0.9 O=C(O)CCC(=O)CF DB02828 [0,1,0,0,0,0|1,0,1]=3 10 B8R0.9 [C@@H](N)(CC)CCC(=O)O DB04235 [0,1,0,0,0,0|1,0,2]=4 11 B8R0.23 CC(=O)N[C@@H](C)C(=O)O DB02518 [0,1,0,0,0,0|2,0,0]=3 12 B8R0.23 CC(C)CC(=O)C(=O)O DB03229 [0,1,0,0,0,0|0,0,3]=4 13 B8R0.23 CC(C)C[C@@H](N)C(=O)O DB01746 [0,1,0,0,0,0|0,0,2]=3 14 B8R0.23 C[C@@H](NC(N)=O)C(=O)O DB04048 [0,1,0,0,0,0|3,0,0]=4 15 B8R0.23 C\C(=C\C(=O)O)C(=O)O DB04734 [0,1,0,0,0,0|2,0,1]=4 16 B8R0.23 NC(=O)C[C@@H](N)C(=O)O DB03943 [0,1,0,0,0,0|2,0,1]=4 17 B8R0.23 N[C@H](CC(=O)O)C(=O)O DB02655 [0,1,0,0,0,0|2,0,1]=4 18 B8R0.23 O=C(O)CN(O)C(=O)O DB02954 [0,1,0,0,0,0|3,0,0]=4 19 B8R0.23 O=C(O)C[C@@H](O)C(=O)O DB03499 [0,1,0,0,0,0|2,0,1]=4 20 B8R0.23 O=C([O-])CC(=O)C(=O)O DB02637 [0,1,0,0,0,0|2,0,1]=4 21 B8R0.23 O=C([O-])[C@H](O)\C=C(\[O-])O DB03343 [0,1,0,0,0,0|2,0,1]=4 22 B8R1.3 CC1=CC=C(O)C=C1 DB01688 [0,0,0,1,0,0|1,0,2]=4 23 B6R0.2 CC(=O)CC(=O)O DB01762 [0,0,0,0,1,0|1,0,0]=2 24 B6R0.2 CC(C)CC(=O)O DB03750 [0,0,0,0,1,0|0,0,1]=2 25 B6R0.2 CN(C)CC(=O)O DB02083 [0,0,0,0,1,0|1,0,0]=2 26 B6R0.2 NC(=O)CC(=O)O DB02649 [0,0,0,0,1,0|2,0,0]=3 27 B6R0.2 O=C(O)CC(=O)O DB02175 [0,0,0,0,1,0|2,0,0]=3 28 B6R0.2 O=C([O-])CC(=O)[O-] DB02201 [0,0,0,0,1,0|2,0,1]=4 29 B8R0.28 O=C(O)CCCC(=O)O DB03553 [0,0,0,0,0,1|2,0,1]=4 30 B5R0.1 CC(=O)CCO DB04094 [2,0,0,0,0,0|1,0,1]=4 31 B5R0.1 CC(C)CCO DB02296 [2,0,0,0,0,0|0,0,2]=4 32 B5R0.1 CCCC(=O)O DB03568 [2,0,0,0,0,0|0,0,1]=3 33 B5R0.1 CCCC(N)=O DB02121 [2,0,0,0,0,0|1,0,1]=4 34 B5R0.1 CN(C)CCO DB13352 [2,0,0,0,0,0|1,0,1]=4 35 B5R0.1 CSCC(=O)[O-] DB03517 [2,0,0,0,0,0|1,0,1]=4 36 B5R0.1 C[Se]CC(=O)[O-] DB03098 [2,0,0,0,0,0|1,0,1]=4 37 B5R0.1 C[Te]CC(=O)[O-] DB01918 [2,0,0,0,0,0|1,0,1]=4 38 B5R0.1 C\C=C\C(=O)O DB02074 [2,0,0,0,0,0|0,0,0]=2 39 B5R0.1 NCCC(=O)O DB03107 [2,0,0,0,0,0|1,0,1]=4 40 B5R0.1 NOCC(=O)O DB02079 [2,0,0,0,0,0|2,0,0]=4 41 B5R0.1 O=C(O)CCO DB03688 [2,0,0,0,0,0|1,0,1]=4 42 B5R0.2 CCCCC=O DB01919 [2,0,0,0,0,0|0,0,2]=4 43 B7R0.2 O=CN(O)CC(=O)O DB02109 [1,1,0,0,0,0|2,0,0]=4 44 B7R0.4 O=C(O)CCCCO DB04781 [1,1,0,0,0,0|0,0,2]=4 45 B7R0.4 [NH3+]CCCCC(=O)O DB02068 [1,1,0,0,0,0|0,0,2]=4 46 B7R0.5 C(C)=CC(=O)C(=O)O DB02005 [1,1,0,0,0,0|0,0,1]=3 47 B7R0.5 CCC[C@H](N)C(=O)O DB04185 [1,1,0,0,0,0|0,0,2]=4 48 B7R0.5 CSC[C@H](N)C(=O)O DB02216 [1,1,0,0,0,0|1,0,1]=4 49 B7R0.5 [C@@H](N)(CC=O)C(=O)O DB04498 [1,1,0,0,0,0|1,0,1]=4 50 B7R0.9 C[N+](C)(C)CC(=O)O DB04455 [0,1,0,0,1,0|1,0,0]=3 51 B7R0.16 CC(=O)[C@H](N)C(=O)O DB03915 [0,1,0,0,1,0|1,0,0]=3 52 B7R0.16 CC(C(=O)O)C(=O)O DB04183 [0,1,0,0,1,0|2,0,0]=4 53 B7R0.16 CC(C)C(=O)C(=O)O DB04074 [0,1,0,0,1,0|0,0,1]=3 54 B7R0.16 C[C@@H](O)[C@@H](N)C(=O)O DB03700 [0,1,0,0,1,0|1,0,1]=4 55 B7R0.16 NC(C(=O)O)C(=O)O DB02289 [0,1,0,0,1,0|2,0,0]=4 56 B7R0.16 O=C(O)C(=O)C(=O)O DB03589 [0,1,0,0,1,0|2,0,0]=4 57 B7R0.16 [C@@H](N)(C(=O)O)[C@@H](C)N DB04804 [0,1,0,0,1,0|1,0,1]=4 58 B7R0.16 [C@H](C)(C(=O)O)N(C)C DB02167 [0,1,0,0,1,0|1,0,0]=3 59 B7R0.16 [C@H](C)(N)[C@@H](N)C(=O)O DB04802 [0,1,0,0,1,0|1,0,1]=4 60 B9R0.7 CC(=O)OC[C@H](N)C(=O)O DB01837 [0,1,0,0,0,1|1,0,1]=4 61 B9R0.7 O=C(O)CCC(=O)C(=O)O DB08845 [0,1,0,0,0,1|2,0,0]=4 62 B9R0.7 [C@H](N)(CCC(C)=O)C(=O)O DB04296 [0,1,0,0,0,1|1,0,1]=4 63 B9R0.7 [C@H](N)(CSC(C)=O)C(=O)O DB02039 [0,1,0,0,0,1|1,0,1]=4 64 B9R0.7 [C@H](N)(CS[As](C)C)C(=O)O DB03963 [0,1,0,0,0,1|1,0,1]=4 65 B9R0.23 CC(C)C[C@H](N)C(=O)NO DB03308 [0,2,0,0,0,0|0,0,2]=4 66 B9R0.42 C[C@H](CF)C[C@H](N)C(=O)O DB02542 [0,2,0,0,0,0|0,0,2]=4 67 B9R0.11 CC(C)C[C@](C)(N)C(=O)O DB04063 [0,2,0,0,0,0|0,0,2]=4 68 B9R0.39 CC(=O)N[C@@H](CO)C(=O)O DB02340 [0,2,0,0,0,0|2,0,0]=4 69 B9R0.39 CN[C@H](CC(C)C)C(=O)O DB04487 [0,2,0,0,0,0|0,0,2]=4 70 B9R0.39 [C@H](CS)(CC(C)C)C(=O)O DB02996 [0,2,0,0,0,0|0,0,2]=4 71 B9R0.79 CC(C)[C@H](O)[C@H](N)C(=O)O DB02978 [0,2,0,0,0,0|0,0,2]=4 72 B9R1.69 CC1=CC=C(O)C=C1C DB04052 [0,1,0,1,0,0|1,0,1]=4 73 B5R0.5 C=C(N)C(=O)O DB02688 [0,0,0,0,2,0|1,0,1]=4 74 B5R0.5 CC(=O)C(N)=O DB03578 [0,0,0,0,2,0|2,0,0]=4 75 B5R0.5 CC(=[NH2+])C(=O)[O-] DB04212 [0,0,0,0,2,0|1,0,1]=4 76 B5R0.5 CC(C)C(=O)O DB02531 [0,0,0,0,2,0|0,0,1]=3 77 B5R0.5 C[C@@H](N)C(=O)O DB01786 [0,0,0,0,2,0|1,0,1]=4 78 B5R0.5 C[C@@H](O)C(=O)O DB03066 [0,0,0,0,2,0|1,0,1]=4 79 B5R0.5 NC(=O)C(=O)O DB03940 [0,0,0,0,2,0|2,0,0]=4 80 B5R0.5 O=C(O)C(=O)O DB03902 [0,0,0,0,2,0|2,0,0]=4