172997
  -OEChem-10061700073D

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M  END
> <DATABASE_ID>
DB06666

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(F)C=C1C(=O)NC1=CC=C(C(=O)N2CC3=CC=CN3CC3=C2C=CC=C3)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)

> <INCHI_KEY>
PPHTXRNHTVLQED-UHFFFAOYSA-N

> <FORMULA>
C27H21ClFN3O2

> <MOLECULAR_WEIGHT>
473.93

> <EXACT_MASS>
473.1306328

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
49.245450671367514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(3-chloro-4-{3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),4,6,11,13-pentaene-9-carbonyl}phenyl)-5-fluoro-2-methylbenzamide

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
5.980511218666667

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.373290206635257

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0793544354857127

> <JCHEM_POLAR_SURFACE_AREA>
54.34

> <JCHEM_REFRACTIVITY>
133.00349999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-chloro-4-{3,9-diazatricyclo[8.4.0.0^{3,7}]tetradeca-1(10),4,6,11,13-pentaene-9-carbonyl}phenyl)-5-fluoro-2-methylbenzamide

> <JCHEM_VEBER_RULE>
0

$$$$