54576299
  -OEChem-11242216043D

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M  END
> <DATABASE_ID>
DB17191

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=CC=C(NC(=O)C2(CC2)C(=O)NC2=C(F)C=C(OC3=CC=NC(NC(=O)C4CC4)=C3)C(F)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H21F3N4O4/c27-15-3-5-16(6-4-15)31-24(35)26(8-9-26)25(36)32-20-12-19(29)21(13-18(20)28)37-17-7-10-30-22(11-17)33-23(34)14-1-2-14/h3-7,10-14H,1-2,8-9H2,(H,31,35)(H,32,36)(H,30,33,34)

> <INCHI_KEY>
GNNDEPIMDAZHRQ-UHFFFAOYSA-N

> <FORMULA>
C26H21F3N4O4

> <MOLECULAR_WEIGHT>
510.473

> <EXACT_MASS>
510.151489661

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001600787824287

> <JCHEM_AVERAGE_POLARIZABILITY>
47.46450897554057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1-{4-[(2-cyclopropaneamidopyridin-4-yl)oxy]-2,5-difluorophenyl}-N'1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.495445889666668

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.039022461784548

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.331420683253741

> <JCHEM_PKA_STRONGEST_BASIC>
4.8302799668159135

> <JCHEM_POLAR_SURFACE_AREA>
109.42000000000002

> <JCHEM_REFRACTIVITY>
130.1245

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
altiratinib

> <JCHEM_VEBER_RULE>
0

$$$$