Mrv1909 05201914392D          

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M  END
> <DATABASE_ID>
DB14975

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1N=CC=C1C1=C(COC2=CC=CC(O)=C2C=O)C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O3/c1-13(2)22-16(8-10-21-22)19-14(5-4-9-20-19)12-25-18-7-3-6-17(24)15(18)11-23/h3-11,13,24H,12H2,1-2H3

> <INCHI_KEY>
FWCVZAQENIZVMY-UHFFFAOYSA-N

> <FORMULA>
C19H19N3O3

> <MOLECULAR_WEIGHT>
337.379

> <EXACT_MASS>
337.142641484

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.37487115247142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-6-({2-[1-(propan-2-yl)-1H-pyrazol-5-yl]pyridin-3-yl}methoxy)benzaldehyde

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.5356321120000005

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.459890224723372

> <JCHEM_PKA_STRONGEST_BASIC>
3.4092791625260648

> <JCHEM_POLAR_SURFACE_AREA>
77.24

> <JCHEM_REFRACTIVITY>
106.2543

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14975

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Voxelotor

> <SYNONYMS>
Voxelotor; Voxélotor; Voxelotorum

> <PRODUCTS>
Oxbryta

$$$$