16750094
  -OEChem-10051721193D

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M  END
> <DATABASE_ID>
DB08350

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC=C1C1=CNC2=C1C=C(C=N2)C1=CC(=CN=C1)C(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N4O2/c1-26(2)22(27)16-8-14(10-23-11-16)15-9-18-19(13-25-21(18)24-12-15)17-6-4-5-7-20(17)28-3/h4-13H,1-3H3,(H,24,25)

> <INCHI_KEY>
GYQRHHQPEMOLKH-UHFFFAOYSA-N

> <FORMULA>
C22H20N4O2

> <MOLECULAR_WEIGHT>
372.4198

> <EXACT_MASS>
372.158625904

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00017947161056960947

> <JCHEM_AVERAGE_POLARIZABILITY>
40.15404190536035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N,N-dimethylpyridine-3-carboxamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.438896894

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.583816973814194

> <JCHEM_PKA_STRONGEST_BASIC>
3.331310123036284

> <JCHEM_POLAR_SURFACE_AREA>
71.11000000000001

> <JCHEM_REFRACTIVITY>
108.39069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$