25803
  -OEChem-01012018493D

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M  END
> <DATABASE_ID>
DB13303

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCOCC(CN1C(=O)NC(=O)C(CC)(C1=O)C1=CC=CC=C1)OC(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N3O6/c1-3-5-11-28-13-15(29-18(21)26)12-23-17(25)20(4-2,16(24)22-19(23)27)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3,(H2,21,26)(H,22,24,27)

> <INCHI_KEY>
QHZQILHUJDRDAI-UHFFFAOYSA-N

> <FORMULA>
C20H27N3O6

> <MOLECULAR_WEIGHT>
405.451

> <EXACT_MASS>
405.189985601

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.2905922924129422

> <JCHEM_AVERAGE_POLARIZABILITY>
41.889373715262394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl carbamate

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.3841746346666657

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.121288568356738

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.387611820757996

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1412603847429645

> <JCHEM_POLAR_SURFACE_AREA>
128.03

> <JCHEM_REFRACTIVITY>
103.35079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meladrazine

> <JCHEM_VEBER_RULE>
0

$$$$