449026
  -OEChem-10051721133D

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M  END
> <DATABASE_ID>
DB08014

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C1=CC=C(OCCCCC2CCN(CC2)C2=NN=C(C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H31N3O3/c1-3-28-23(27)20-8-10-21(11-9-20)29-17-5-4-6-19-13-15-26(16-14-19)22-12-7-18(2)24-25-22/h7-12,19H,3-6,13-17H2,1-2H3

> <INCHI_KEY>
AQILFLLHLFBLLG-UHFFFAOYSA-N

> <FORMULA>
C23H31N3O3

> <MOLECULAR_WEIGHT>
397.5105

> <EXACT_MASS>
397.236541873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.024996878515799334

> <JCHEM_AVERAGE_POLARIZABILITY>
46.58158359639218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-{4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]butoxy}benzoate

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
4.338524139000001

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.40887977380518

> <JCHEM_POLAR_SURFACE_AREA>
64.55

> <JCHEM_REFRACTIVITY>
116.55409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$