128564
  -OEChem-10051721113D

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M  END
> <DATABASE_ID>
DB07926

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC(C)C)(CC(=O)NO)C(=O)N[C@@]([H])(CC1=CC=C(OC)C=C1)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C19H29N3O5/c1-12(2)9-14(11-17(23)22-26)18(24)21-16(19(25)20-3)10-13-5-7-15(27-4)8-6-13/h5-8,12,14,16,26H,9-11H2,1-4H3,(H,20,25)(H,21,24)(H,22,23)/t14-,16+/m1/s1

> <INCHI_KEY>
QYZPDCGWIJYZMN-ZBFHGGJFSA-N

> <FORMULA>
C19H29N3O5

> <MOLECULAR_WEIGHT>
379.4507

> <EXACT_MASS>
379.210721053

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012453649761332012

> <JCHEM_AVERAGE_POLARIZABILITY>
40.17414206267344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N'-hydroxy-N-[(1S)-2-(4-methoxyphenyl)-1-(methylcarbamoyl)ethyl]-2-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
0.8894049530000006

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.642177433763697

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899340971303822

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1646466274821166

> <JCHEM_POLAR_SURFACE_AREA>
116.75999999999998

> <JCHEM_REFRACTIVITY>
100.54739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$