0 B12R0.138 C(C(C(=O)O)OCC(=O)O)C(=O)O CHEBI:17040 [0,0,0,0,0,0|3,0,0]=3 1 B12R0.138 C(CC(=O)O)C(C(=O)O)NC(=O)N CHEBI:86349 [0,0,0,0,0,0|0,0,0]=0 2 B12R0.138 C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N CHEBI:71028 [0,0,0,0,0,0|0,0,0]=0 3 B12R0.138 C(CC(=O)O)\C(=C\C(=O)O)\C(=O)O CHEBI:17516 [0,0,0,0,0,0|2,0,1]=3 4 B12R0.138 CC(=O)NC(CCC(=O)N)C(=O)O CHEBI:73685 [0,0,0,0,0,0|2,0,0]=2 5 B12R0.138 CC(=O)N[C@@H](CCC(=O)N)C(=O)O CHEBI:21553 [0,0,0,0,0,0|2,0,0]=2 6 B12R0.138 CC(=O)N[C@@H](CCC(=O)O)C(=O)O CHEBI:17533 [0,0,0,0,0,0|1,0,0]=1 7 B12R0.138 CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] CHEBI:44337 [0,0,0,0,0,0|1,0,2]=3 8 B12R0.138 CC(=O)[NH2+][C@@H](CCC(=O)[O-])C(=O)[O-] CHEBI:21549 [0,0,0,0,0,0|1,0,3]=4 9 B12R0.138 [*]C(=O)N[C@H](CCC(=O)O)C(=O)O CHEBI:49085 [0,0,0,0,0,0|1,0,0]=1 10 B12R0.138 [*]C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] CHEBI:17503 [0,0,0,0,0,0|1,0,2]=3 11 B12R0.138 [*]C(=O)[NH2+][C@H](CCC(=O)[O-])C(=O)[O-] CHEBI:49084 [0,0,0,0,0,0|1,0,3]=4 12 B11R0.146 C(CC(=O)O)[C@@H](C(=O)O)NC=N CHEBI:7274 [1,0,0,0,0,0|0,0,1]=2 13 B11R0.146 C(CC(=O)O)[C@@H](C(=O)O)NC=O CHEBI:48309 [1,0,0,0,0,0|0,0,0]=1 14 B11R0.146 C(CC(=O)[O-])[C@@H](C(=O)[O-])NC=N CHEBI:18327 [1,0,0,0,0,0|0,0,3]=4 15 B11R0.146 C(CC(=O)[O-])[C@@H](C(=O)[O-])NC=O CHEBI:17684 [1,0,0,0,0,0|0,0,2]=3 16 B11R0.146 C(CC(=O)[O-])[C@@H](C(=O)[O-])NC=[NH2+] CHEBI:58928 [1,0,0,0,0,0|0,0,3]=4 17 B11R0.160 CC(=O)N[C@@H](CCC=O)C(=O)O CHEBI:16319 [1,0,0,0,0,0|1,0,0]=2 18 B11R0.160 CC(=O)N[C@@H](CCC=O)C(=O)[O-] CHEBI:29123 [1,0,0,0,0,0|1,0,1]=3 19 B11R0.160 CC(=O)N[C@@H](CCCN)C(=O)O CHEBI:16543 [1,0,0,0,0,0|2,0,1]=4 20 B11R0.160 CC(=O)N[C@@H](CCSC)C(=O)O CHEBI:21557 [1,0,0,0,0,0|3,0,0]=4 21 B11R0.160 CC(=O)N[C@H](CCSC)C(=O)O CHEBI:85210 [1,0,0,0,0,0|3,0,0]=4 22 B11R0.160 CSCC[C@@H](C(=O)O)NC(=O)O CHEBI:41696 [1,0,0,0,0,0|3,0,0]=4 23 B13R0.181 C(CC(=O)O)C(C(=O)C(=O)O)C(=O)O CHEBI:7814 [0,1,0,0,0,0|2,0,0]=3 24 B13R0.181 C(CC(=O)O)C(C(C(=O)O)O)C(=O)O CHEBI:29094 [0,1,0,0,0,0|2,0,0]=3 25 B13R0.181 C(CC(=O)O)[C@@H]([C@H](C(=O)O)O)C(=O)O CHEBI:30903 [0,1,0,0,0,0|2,0,0]=3 26 B13R0.256 C(CC(=O)N)[C@@H](C(=O)O)NC(=O)CN CHEBI:73898 [0,1,0,0,0,0|1,0,0]=2 27 B13R0.256 C(CC(=O)N)[C@@H](C(=O)[O-])NC(=O)C[NH3+] CHEBI:74392 [0,1,0,0,0,0|1,0,2]=4 28 B13R0.256 C(CC(=O)O)[C@@H](C(=O)O)NC(=O)CN CHEBI:73801 [0,1,0,0,0,0|0,0,0]=1 29 B13R0.256 C(CC(=O)[O-])[C@@H](C(=O)[O-])NC(=O)C[NH3+] CHEBI:73784 [0,1,0,0,0,0|0,0,3]=4 30 B13R0.617 C(CC(CC(=O)O)(C(=O)O)O)C(=O)O CHEBI:17852 [0,1,0,0,0,0|2,0,0]=3 31 B13R0.617 C(C[C@@](CC(=O)O)(C(=O)O)O)C(=O)O CHEBI:52222 [0,1,0,0,0,0|2,0,0]=3 32 B13R0.630 CC(=O)NC(CCP(=O)(C)O)C(=O)O CHEBI:52057 [0,1,0,0,0,0|2,0,0]=3 33 B13R0.630 CC(=O)N[C@@H](CCP(=O)(C)O)C(=O)O CHEBI:131436 [0,1,0,0,0,0|2,0,0]=3 34 B13R0.630 CC(=O)N[C@@H](CCS(=N)(=O)C)C(=O)O CHEBI:88136 [0,1,0,0,0,0|3,0,0]=4 35 B13R0.630 CC(=O)N[C@@H](CCS(=O)(=O)C)C(=O)O CHEBI:88135 [0,1,0,0,0,0|2,0,1]=4 36 B13R1.3487 C1=C(C(OC1=O)CC(=O)O)C(=O)O CHEBI:16989 [0,0,0,1,0,0|2,0,1]=4 37 B11R0.32 C(C(=CC(=O)O)C(=O)O)C(=O)O CHEBI:22211 [0,0,0,0,1,0|2,0,1]=4 38 B11R0.32 C(C(=O)O)(NC(=O)N)NC(=O)N CHEBI:30837 [0,0,0,0,1,0|2,0,0]=3 39 B11R0.32 C(C(=O)[O-])(NC(=O)N)NC(=O)N CHEBI:17536 [0,0,0,0,1,0|2,0,1]=4 40 B11R0.32 C(C(C(=O)O)NC(=N)N)C(=O)O CHEBI:90143 [0,0,0,0,1,0|1,0,0]=2 41 B11R0.32 C(C(C(=O)O)NC(=O)N)C(=O)O CHEBI:64850 [0,0,0,0,1,0|0,0,0]=1 42 B11R0.32 C(C(CC(=O)O)C(=O)O)C(=O)O CHEBI:45969 [0,0,0,0,1,0|2,0,0]=3 43 B11R0.32 C([C@@H](C(=O)O)NC(=N)N)C(=O)O CHEBI:17072 [0,0,0,0,1,0|1,0,0]=2 44 B11R0.32 C([C@@H](C(=O)O)NC(=O)N)C(=O)O CHEBI:15859 [0,0,0,0,1,0|0,0,0]=1 45 B11R0.32 C([C@@H](C(=O)[O-])NC(=N)N)C(=O)[O-] CHEBI:32813 [0,0,0,0,1,0|1,0,2]=4 46 B11R0.32 C([C@@H](C(=O)[O-])NC(=O)N)C(=O)[O-] CHEBI:32814 [0,0,0,0,1,0|0,0,2]=3 47 B11R0.32 C([C@@H](C(=O)[O-])NC(=[NH2+])N)C(=O)[O-] CHEBI:58005 [0,0,0,0,1,0|1,0,2]=4 48 B11R0.32 C([C@H](C(=O)O)NC(=O)N)C(=O)O CHEBI:64852 [0,0,0,0,1,0|0,0,0]=1 49 B11R0.32 C(\C(=C/C(=O)O)\C(=O)O)C(=O)O CHEBI:32806 [0,0,0,0,1,0|2,0,1]=4 50 B11R0.32 C(\C(=C\C(=O)O)\C(=O)O)C(=O)O CHEBI:32805 [0,0,0,0,1,0|2,0,1]=4 51 B11R0.32 CC(=O)N[C@@H](CC(=O)O)C(=O)O CHEBI:21547 [0,0,0,0,1,0|1,0,0]=2 52 B11R0.32 CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] CHEBI:16953 [0,0,0,0,1,0|1,0,2]=4 53 B11R0.32 [*]C(=O)N[C@H](CC(=O)O)C(=O)O CHEBI:15779 [0,0,0,0,1,0|1,0,0]=2 54 B13R0.443 C(C\C(=C\C(=O)O)\C(=O)O)CC(=O)O CHEBI:72708 [0,0,0,0,0,1|2,0,1]=4 55 B13R0.443 CC(=O)N[C@@H](CCCC(=O)O)C(=O)O CHEBI:31885 [0,0,0,0,0,1|1,0,0]=2 56 B13R0.443 CC(=O)N[C@@H](CCCC(=O)[O-])C(=O)[O-] CHEBI:61509 [0,0,0,0,0,1|1,0,2]=4 57 B10R0.84 C(CC(=O)O)C(C=O)C(=O)O CHEBI:49075 [2,0,0,0,0,0|0,0,0]=2 58 B10R0.84 C(CC(=O)O)C(CO)C(=O)O CHEBI:49077 [2,0,0,0,0,0|0,0,2]=4 59 B10R0.84 C(CC(=O)O)[C@@H](CO)C(=O)O CHEBI:49076 [2,0,0,0,0,0|0,0,2]=4 60 B10R0.84 C(CC(=O)O)[C@H](CO)C(=O)O CHEBI:49078 [2,0,0,0,0,0|0,0,2]=4 61 B10R0.84 C(CC(=O)[O-])C(C=O)C(=O)[O-] CHEBI:58776 [2,0,0,0,0,0|0,0,2]=4 62 B10R0.84 CN[C@@H](CCC(=O)O)C(=O)O CHEBI:16440 [2,0,0,0,0,0|0,0,1]=3 63 B10R0.88 CSCC[C@@H](C(=O)O)NC=O CHEBI:16552 [2,0,0,0,0,0|2,0,0]=4 64 B10R0.23 CC(=O)N[C@@H](CCN)C(=O)O CHEBI:77583 [2,0,0,0,0,0|2,0,0]=4 65 B12R0.120 CC(=O)N[C@@H](CCCC=O)C(=O)O CHEBI:61515 [1,1,0,0,0,0|1,0,0]=3 66 B12R0.120 CC(=O)N[C@@H](CCCC=O)C(=O)[O-] CHEBI:61511 [1,1,0,0,0,0|1,0,1]=4 67 B12R0.129 CSCC[C@@H](C(=O)O)NC(=O)CN CHEBI:74120 [1,1,0,0,0,0|2,0,0]=4 68 B12R0.339 C([C@@H](C(=O)O)N)C(C(=O)O)C(=O)O CHEBI:41450 [0,1,0,0,1,0|1,0,0]=3 69 B12R0.339 C([C@@H](C(=O)[O-])[NH3+])C(C(=O)O)C(=O)O CHEBI:61936 [0,1,0,0,1,0|1,0,1]=4 70 B12R0.43 C(C(C(=O)C(=O)O)C(=O)O)C(=O)O CHEBI:7815 [0,1,0,0,1,0|2,0,0]=4 71 B12R0.43 C(C(C(C(=O)O)O)C(=O)O)C(=O)O CHEBI:30887 [0,1,0,0,1,0|2,0,0]=4 72 B12R0.43 C([C@@H](C(=O)C(=O)O)C(=O)O)C(=O)O CHEBI:44712 [0,1,0,0,1,0|2,0,0]=4 73 B12R0.43 C([C@@H]([C@@H](C(=O)O)O)C(=O)O)C(=O)O CHEBI:160 [0,1,0,0,1,0|2,0,0]=4 74 B12R0.43 C([C@@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O CHEBI:151 [0,1,0,0,1,0|2,0,0]=4 75 B12R0.43 C([C@H]([C@@H](C(=O)O)O)C(=O)O)C(=O)O CHEBI:30889 [0,1,0,0,1,0|2,0,0]=4 76 B12R0.43 C([C@H]([C@H](C(=O)O)O)C(=O)O)C(=O)O CHEBI:43291 [0,1,0,0,1,0|2,0,0]=4 77 B12R0.694 C(C(=O)O)C(CC(=O)O)(C(=O)O)O CHEBI:30769 [0,1,0,0,1,0|2,0,0]=4 78 B12R0.694 C(C(=O)O)C(CC(=O)[O-])(C(=O)O)O CHEBI:35806 [0,1,0,0,1,0|2,0,0]=4 79 B14R0.1418 C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N CHEBI:61565 [0,1,0,0,0,1|1,0,1]=4 80 B14R0.1418 C[C@@H](C(=O)N[C@H](CCC(=O)O)C(=O)O)N CHEBI:61566 [0,1,0,0,0,1|1,0,1]=4 81 B14R0.550 C(C[C@@H]([C@H](C(=O)O)O)C(=O)O)CC(=O)O CHEBI:72713 [0,1,0,0,0,1|2,0,0]=4 82 B14R0.2692 C(CC(=O)O)C[C@@](CC(=O)O)(C(=O)O)O CHEBI:72694 [0,1,0,0,0,1|2,0,0]=4 83 B12R1.861 C(CC(=O)O)C1C(=O)NC(=O)N1 CHEBI:28297 [1,0,0,1,0,0|0,0,0]=2 84 B12R1.861 C(CC(=O)[O-])C1C(=O)NC(=O)N1 CHEBI:133476 [1,0,0,1,0,0|0,0,1]=3 85 B12R0.41 C(C(=O)N)N(CC(=O)O)CC(=O)O CHEBI:43960 [0,0,0,0,1,1|2,0,0]=4 86 B14R0.2681 CC(=O)NC(CCCNC(=O)N)C(=O)O CHEBI:49006 [0,0,0,0,0,2|2,0,0]=4 87 B14R0.2681 CC(=O)NCCC[C@@H](C(=O)O)NC(=O)C CHEBI:133217 [0,0,0,0,0,2|2,0,0]=4 88 B14R0.2681 CC(=O)N[C@@H](CCCNC(=O)N)C(=O)O CHEBI:49002 [0,0,0,0,0,2|2,0,0]=4