9862937
  -OEChem-10061700263D

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M  END
> <DATABASE_ID>
DB13623

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=CC=C2NC(SCCN3CCOCC3)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O2S/c1-2-20-12-3-4-13-14(11-12)17-15(16-13)21-10-7-18-5-8-19-9-6-18/h3-4,11H,2,5-10H2,1H3,(H,16,17)

> <INCHI_KEY>
WWNUCVSRRUDYPP-UHFFFAOYSA-N

> <FORMULA>
C15H21N3O2S

> <MOLECULAR_WEIGHT>
307.41

> <EXACT_MASS>
307.135448102

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.936633150807815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethoxy-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.311566477666667

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.78953967117315

> <JCHEM_PKA_STRONGEST_BASIC>
6.671503312508332

> <JCHEM_POLAR_SURFACE_AREA>
50.379999999999995

> <JCHEM_REFRACTIVITY>
85.70929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethoxy-2-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

$$$$