IHU
  Mrv0541 02241213462D          

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M  END
> <DATABASE_ID>
DB07968

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(O)C=C1NC(=O)NC(=O)C1=CC=C(F)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C15H12ClFN2O4/c1-23-13-5-3-9(20)7-12(13)18-15(22)19-14(21)10-4-2-8(17)6-11(10)16/h2-7,20H,1H3,(H2,18,19,21,22)

> <INCHI_KEY>
RFOBTYLRURSVJE-UHFFFAOYSA-N

> <FORMULA>
C15H12ClFN2O4

> <MOLECULAR_WEIGHT>
338.718

> <EXACT_MASS>
338.046962794

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004495482312203263

> <JCHEM_AVERAGE_POLARIZABILITY>
31.122842460145364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-chloro-4-fluorobenzoyl)-3-(5-hydroxy-2-methoxyphenyl)urea

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.0057034189999996

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.129806680958213

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.474680372499487

> <JCHEM_PKA_STRONGEST_BASIC>
-4.856286040865798

> <JCHEM_POLAR_SURFACE_AREA>
87.66

> <JCHEM_REFRACTIVITY>
83.29939999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07968

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-CHLORO-4-FLUOROBENZOYL)-N'-(5-HYDROXY-2-METHOXYPHENYL)UREA

$$$$