447720
  -OEChem-10051720073D

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M  END
> <DATABASE_ID>
DB03045

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H32N2O7/c1-12(21)26-10-9-19-13(22)7-8-20-15(24)14(23)18(5,6)11-27-16(25)17(2,3)4/h14,23H,7-11H2,1-6H3,(H,19,22)(H,20,24)/t14-/m0/s1

> <INCHI_KEY>
MILJVOHYMMUVQM-AWEZNQCLSA-N

> <FORMULA>
C18H32N2O7

> <MOLECULAR_WEIGHT>
388.4559

> <EXACT_MASS>
388.220951388

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.070381197519459e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
41.20440413989864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-[(2-{[2-(acetyloxy)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.053043581333333145

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.305756880239318

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.685070610617188

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0517049384674664

> <JCHEM_POLAR_SURFACE_AREA>
131.03

> <JCHEM_REFRACTIVITY>
96.5277

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$