8269
  -OEChem-08311818433D

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M  END
> <DATABASE_ID>
DB14627

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)OC1=CC=C(C=C1)C1(C(=O)NC2=CC=CC=C12)C1=CC=C(OC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H19NO5/c1-15(26)29-19-11-7-17(8-12-19)24(18-9-13-20(14-10-18)30-16(2)27)21-5-3-4-6-22(21)25-23(24)28/h3-14H,1-2H3,(H,25,28)

> <INCHI_KEY>
PHPUXYRXPHEJDF-UHFFFAOYSA-N

> <FORMULA>
C24H19NO5

> <MOLECULAR_WEIGHT>
401.418

> <EXACT_MASS>
401.126322716

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.21083107353409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{3-[4-(acetyloxy)phenyl]-2-oxo-2,3-dihydro-1H-indol-3-yl}phenyl acetate

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.653180661333333

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.800621270870291

> <JCHEM_PKA_STRONGEST_BASIC>
-6.472337183751517

> <JCHEM_POLAR_SURFACE_AREA>
81.7

> <JCHEM_REFRACTIVITY>
111.99330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
contax

> <JCHEM_VEBER_RULE>
0

$$$$