24893974
  -OEChem-10051721093D

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M  END
> <DATABASE_ID>
DB07801

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCNC(=O)C1=CC=CC(NC(=O)CCCCCNC2=C3N=CNC3=NC=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28)

> <INCHI_KEY>
WOYITRCGMUXUDE-UHFFFAOYSA-N

> <FORMULA>
C22H29N7O2

> <MOLECULAR_WEIGHT>
423.5114

> <EXACT_MASS>
423.238273207

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010204417442113794

> <JCHEM_AVERAGE_POLARIZABILITY>
46.113711219840475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-butyl-3-{6-[(9H-purin-6-yl)amino]hexanamido}benzamide

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.496003203333334

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.773070269889859

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.86969632025613

> <JCHEM_PKA_STRONGEST_BASIC>
4.074150299287858

> <JCHEM_POLAR_SURFACE_AREA>
124.69

> <JCHEM_REFRACTIVITY>
122.95969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$