44176356
  -OEChem-10051721003D

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M  END
> <DATABASE_ID>
DB07300

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCOC1=C(OC)C=C2C(=C1)N=CC1=C(N)N=C(C=C21)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N5O3/c1-25-5-6-27-17-9-15-13(7-16(17)26-2)12-8-18(24-4-3-21-11-24)23-19(20)14(12)10-22-15/h3-4,7-11H,5-6H2,1-2H3,(H2,20,23)

> <INCHI_KEY>
QSSGYSRUMIOURP-UHFFFAOYSA-N

> <FORMULA>
C19H19N5O3

> <MOLECULAR_WEIGHT>
365.3859

> <EXACT_MASS>
365.148789499

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4316887657513493

> <JCHEM_AVERAGE_POLARIZABILITY>
39.089489752849275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-imidazol-1-yl)-9-methoxy-8-(2-methoxyethoxy)benzo[c]2,7-naphthyridin-4-amine

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.6635403586666666

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.137027417412938

> <JCHEM_POLAR_SURFACE_AREA>
97.30999999999999

> <JCHEM_REFRACTIVITY>
111.51830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$