159596
  -OEChem-10051720333D

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M  END
> <DATABASE_ID>
DB04368

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AVDLWYHBABSSHC-CHWSQXEVSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@](CCCC)(CN(O)C=O)C(=O)N[C@]([H])(C(=O)N(C)C)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H31N3O4/c1-7-8-9-12(10-19(23)11-20)14(21)17-13(16(2,3)4)15(22)18(5)6/h11-13,23H,7-10H2,1-6H3,(H,17,21)/t12-,13-/m1/s1

> <INCHI_KEY>
AVDLWYHBABSSHC-CHWSQXEVSA-N

> <FORMULA>
C16H31N3O4

> <MOLECULAR_WEIGHT>
329.435

> <EXACT_MASS>
329.231456495

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03873455675061047

> <JCHEM_AVERAGE_POLARIZABILITY>
36.416512704894615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-[(1S)-1-(dimethylcarbamoyl)-2,2-dimethylpropyl]-2-[(N-hydroxyformamido)methyl]hexanamide

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.1025822119999993

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.943905800622744

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.39475778825156

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7158290968381219

> <JCHEM_POLAR_SURFACE_AREA>
89.94999999999999

> <JCHEM_REFRACTIVITY>
88.1049

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$