retrievium

Cc1nnc(s1)/N=C(/C(=O)N[C@H]2CCC[C@@H](C2)C)\[O-]

Smile Properties
Property	Value
temp	298.15
method	RHF
smiles	Cc1nnc(s1)/N=C(/C(=O)N[C@H]2CCC[C@@H](C2)C)\[O-]
mol_mass	281.10722
pressure	1
basis_set	6-31G(d)
homo_lumo	11.34379
basis_count	323
energy_zpve	0.313115
final_inchi	InChI=1/C12H17N4O2S/c1-7-4-3-5-9(6-7)13-10(17)11(18)14-12-16-15-8(2)19-12/h7,9H,3-6H2,1-2H3,(H,13,17)/t7-,9-/m0/s1/f/h13H
num_occ_orb	75
energy_at_0k	-1229.07543
input_smiles	C[C@H]1CCC[C@@H](C1)NC(=O)/C(=N/c1nnc(s1)C)/[O-]
num_orbitals	323
num_virt_orb	248
final_std_inchi	InChI=1S/C12H17N4O2S/c1-7-4-3-5-9(6-7)13-10(17)11(18)14-12-16-15-8(2)19-12/h7,9H,3-6H2,1-2H3,(H,13,17)/t7-,9-/m0/s1
energy_thermochem	-1229.057731
entropy_thermochem	2.331410D-04
num_imaginary_freq	0
enthalpy_thermochem	-1229.056787
final_std_inchi_key	InChIKey=OTHARXFQSONSMY-CBAPKCEASA-N
final_isomeric_smiles	C[C@H]1CCC[C@@H](C1)NC(=O)C(=O)[N][C]2[N]N=C(C)S2
final_canonical_smiles	C[C@H]1CCC[C@@H](C1)NC(=O)[C]([N][C]1[N]N=C(S1)C)=O
gibbs_energy_thermochem	-1229.126298
thermal_correction_to_energy	0.330814
thermal_correction_to_enthalpy	0.331758
thermal_correction_to_gibbs_energy	0.262246