447656
  -OEChem-10051721173D

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M  END
> <DATABASE_ID>
DB08241

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)

> <INCHI_KEY>
RUUOIINPNMNPIU-UHFFFAOYSA-N

> <FORMULA>
C19H22N6O2

> <MOLECULAR_WEIGHT>
366.417

> <EXACT_MASS>
366.180423978

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011022203977735073

> <JCHEM_AVERAGE_POLARIZABILITY>
40.02917792937966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzamide

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.223877318333334

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.908770547828407

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.951804431589807

> <JCHEM_PKA_STRONGEST_BASIC>
2.5006171933814545

> <JCHEM_POLAR_SURFACE_AREA>
118.81

> <JCHEM_REFRACTIVITY>
101.6177

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$