Mrv1652301121721432D          

 39 41  0  0  0  0            999 V2000
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    4.9508   -1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074   -1.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074    0.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    0.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9508    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8074    0.9204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -0.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0534    0.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234   -0.7296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3083   -1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0016    0.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2391   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766   -0.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891    1.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141    2.8427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4766    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -0.0152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1266    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8891   -1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6036   -1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746   -1.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  7 14  1  0  0  0  0
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  6 17  1  0  0  0  0
 16 18  1  0  0  0  0
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 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT002127

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCOC1=CC2=C(C(=N)N(CC(=O)C3=CC(=C(OC)C(=C3)N3CCOCC3)C(C)(C)C)C2)C(F)=C1OCC

> <INCHI_IDENTIFIER>
InChI=1S/C29H38FN3O5.ClH/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32;/h13-15,31H,7-12,16-17H2,1-6H3;1H

> <INCHI_KEY>
DUUYZYAKJMJYJV-UHFFFAOYSA-N

> <FORMULA>
C29H39ClFN3O5

> <MOLECULAR_WEIGHT>
564.1

> <EXACT_MASS>
563.2562272

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
57.722637978904714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[3-tert-butyl-4-methoxy-5-(morpholin-4-yl)phenyl]-2-(5,6-diethoxy-7-fluoro-1-imino-2,3-dihydro-1H-isoindol-2-yl)ethan-1-one hydrochloride

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.23465314

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.233824269161993

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.294343437512396

> <JCHEM_PKA_STRONGEST_BASIC>
6.6054566149477925

> <JCHEM_POLAR_SURFACE_AREA>
84.32000000000001

> <JCHEM_REFRACTIVITY>
157.5283

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3-tert-butyl-4-methoxy-5-(morpholin-4-yl)phenyl]-2-(5,6-diethoxy-7-fluoro-1-imino-3H-isoindol-2-yl)ethanone hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002127

> <NAME>
Atopaxar Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12046

> <DRUG_NAME>
Atopaxar

> <CAS_NUMBER>
474544-83-7

> <UNII>
8J718S3ET9

$$$$