10026128
  -OEChem-10051722513D

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    5.7809   -1.6465    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313   -0.3312    1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12719

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)OC(=O)C1=CN(CC(C)(C)C2=C1NC1=CC=CC=C21)C(=O)C1=CC(F)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3

> <INCHI_KEY>
INASOKQDNHHMRE-UHFFFAOYSA-N

> <FORMULA>
C25H24F2N2O3

> <MOLECULAR_WEIGHT>
438.4665

> <EXACT_MASS>
438.175499054

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.6306496519103154e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
45.61689813978373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-1H,2H,3H,6H-azepino[4,5-b]indole-5-carboxylate

> <ALOGPS_LOGP>
4.78

> <JCHEM_LOGP>
5.109778353666666

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.579931465581767

> <JCHEM_PKA_STRONGEST_BASIC>
-4.483563704181769

> <JCHEM_POLAR_SURFACE_AREA>
62.400000000000006

> <JCHEM_REFRACTIVITY>
117.90229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$