Mrv1572004221606042D          

 25 27  0  0  0  0            999 V2000
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    2.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    1.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -2.4750    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  1  1  0  0  0  0
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 17 11  2  0  0  0  0
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 20 12  1  0  0  0  0
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 25 10  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM019761

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(C2=C(O1)C(=CC=C2)N=C(O)C1=C(Cl)C=CC=C1Cl)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17Cl2NO3/c1-10-16(19(2,3)24)11-6-4-9-14(17(11)25-10)22-18(23)15-12(20)7-5-8-13(15)21/h4-9,24H,1-3H3,(H,22,23)

> <INCHI_KEY>
GCAOVMKRBUCSET-UHFFFAOYSA-N

> <FORMULA>
C19H17Cl2NO3

> <MOLECULAR_WEIGHT>
378.25

> <EXACT_MASS>
377.0585488

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
38.55038767722009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-dichloro-N-[3-(2-hydroxypropan-2-yl)-2-methyl-1-benzofuran-7-yl]benzene-1-carboximidic acid

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
5.289163294

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.425826919663322

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5169002832507408

> <JCHEM_PKA_STRONGEST_BASIC>
-2.053636098027472

> <JCHEM_POLAR_SURFACE_AREA>
65.96000000000001

> <JCHEM_REFRACTIVITY>
101.81989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dichloro-N-[3-(2-hydroxypropan-2-yl)-2-methyl-1-benzofuran-7-yl]benzenecarboximidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
FR167356

> <CAS>
174185-16-1

> <SYNONYMS>
2,6-dichloro-N-[3-(2-hydroxypropan-2-yl)-2-methyl-1-benzofuran-7-yl]benzamide

$$$$