Mrv1652310201623152D          

 38 41  0  0  0  0            999 V2000
    4.2135    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4534    2.9519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6909    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1034    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    3.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    3.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5784    4.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    5.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3409    5.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1659    2.2374    0.0000 O   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
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  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
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  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
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 27 28  1  0  0  0  0
 28 29  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
 24 33  1  0  0  0  0
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 35 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12046

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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

> <INCHI_KEY>
QWKAUGRRIXBIPO-UHFFFAOYSA-N

> <FORMULA>
C29H38FN3O5

> <MOLECULAR_WEIGHT>
527.637

> <EXACT_MASS>
527.279549499

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
57.29982433955523

> <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

> <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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12046

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Atopaxar

> <SYNONYMS>
Atopaxar

> <SALTS>
Atopaxar Hydrochloride

$$$$