Mrv0541 05031421292D          

 32 35  0  0  0  0            999 V2000
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   -0.6377   -0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975    1.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2408    0.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1627    1.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993   -0.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8633   -0.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    0.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722   -0.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5074    1.2968    0.0000 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

> <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

> <DRUGBANK_ID>
DB12719

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Turofexorate isopropyl

> <SYNONYMS>
Turofexorate isopropyl

$$$$