65130
  -OEChem-10051720223D

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M  END
> <DATABASE_ID>
DB03808

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)C1=CC=C(OCCCCCCOC2=CC=C(C=C2)C(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N4O2/c21-19(22)15-5-9-17(10-6-15)25-13-3-1-2-4-14-26-18-11-7-16(8-12-18)20(23)24/h5-12H,1-4,13-14H2,(H3,21,22)(H3,23,24)

> <INCHI_KEY>
OQLKNTOKMBVBKV-UHFFFAOYSA-N

> <FORMULA>
C20H26N4O2

> <MOLECULAR_WEIGHT>
354.446

> <EXACT_MASS>
354.205576096

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9999627235432877

> <JCHEM_AVERAGE_POLARIZABILITY>
40.84868350907486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[6-(4-carbamimidoylphenoxy)hexyl]oxy}benzene-1-carboximidamide

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
2.7670208460000003

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.127523865049485

> <JCHEM_POLAR_SURFACE_AREA>
118.20000000000002

> <JCHEM_REFRACTIVITY>
125.13040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$