447021
  -OEChem-10051719553D

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M  END
> <DATABASE_ID>
DB02427

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(CN(C)C2=CC=C3N=C(N)N=C(N)C3=C2)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O2/c1-23(10-11-8-13(24-2)5-7-16(11)25-3)12-4-6-15-14(9-12)17(19)22-18(20)21-15/h4-9H,10H2,1-3H3,(H4,19,20,21,22)

> <INCHI_KEY>
YBJANOUTWRTBDK-UHFFFAOYSA-N

> <FORMULA>
C18H21N5O2

> <MOLECULAR_WEIGHT>
339.3916

> <EXACT_MASS>
339.169524941

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8344565350530363

> <JCHEM_AVERAGE_POLARIZABILITY>
35.6561345572092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N6-[(2,5-dimethoxyphenyl)methyl]-N6-methylquinazoline-2,4,6-triamine

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.5576286269999993

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.53513961368315

> <JCHEM_PKA_STRONGEST_BASIC>
7.40320504932124

> <JCHEM_POLAR_SURFACE_AREA>
99.52

> <JCHEM_REFRACTIVITY>
100.42840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$