name             modified_pdb_for_obabel.pdb 1
formula          C27H34Cl2N6
mol_weight       513.505
exact_mass       512.222
canonical_SMILES CCCn1c(nc(c2ccc(Cl)c(Cl)c2)c1c1ccnc(NC2CCCCC2)n1)C1CCNCC1	

InChI            InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33)

num_atoms        69
num_bonds        73
num_residues     1
sequence         880
num_rings        5
logP             7.3373
PSA              67.66
MR               149.608
$$$$