Mid0002

C7H7NO2

137.14

C[N+]1=CC=CC(=C1)C(=O)[O-]

CAS:535-83-1;KEGG:C01004;

Mid0005

C8H15NO5

205.21

C1C(C(C2N1C(C(C2O)O)CO)O)O

knapsack_C00036886

Mid0008

C10H12N4O6

284.23

C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O

CAS:146-80-5

Mid0011

C23H23NO5

393.4

CC(=O)CC1C2=C(C=CC(=C2OC)OC)C3=C(N1C)C4=CC(=C(C=C4C=C3)O)O

knapsack_C00039657

Mid0019

C11H19NO

181.1466642

C1CC[C@@H]2[C@H]3[C@@H]1CCCN3COC2

knapsack_C00026359

Mid0021

C8H7NO

133.15

C1C2=CC=CC=C2NC1=O

CAS:59-48-3;KEGG:C12312;

Mid0022

C5H4N4O2

152.11

C1=NC2=C(N1)C(=O)NC(=O)N2

CAS:69-89-6;KEGG:C00385;

Mid0025

C26H35NO4

425.6

COC1=C2C=C(CCC(CC3CCCC(N3)CC(CCC4=CC2=C(C=C4)O)O)O)C=C1

CID_9548787;knapsack_C00051385

Mid0037

C5H4N4O

136.11

C1=NC2=C(N1)C(=O)NC=N2

CAS:68-94-0;KEGG:C00262;

Mid0041

C17H26O4

294.4

CC(C)CCCCCC(=O)OCC1=CC(=C(C=C1)O)OC

knapsack_C00049392