Mrv1533007261508532D          

 32 34  0  0  1  0            999 V2000
   -3.2425    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.8250    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
    0.4699    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7675    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.0000    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
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7078   -1.2374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248    1.8645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5248   -1.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5925   -0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1800    3.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0050    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7675   -0.3019    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3550    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 12  2  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  6  1  0  0  0  0
 15  7  2  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  2  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  2  0  0  0  0
 22 15  1  4  0  0  0
 16 23  1  1  0  0  0
 23 20  1  0  0  0  0
 23 21  1  0  0  0  0
 24 12  1  0  0  0  0
 25 20  2  0  0  0  0
 26 21  2  0  0  0  0
 29 17  1  0  0  0  0
 30  4  1  0  0  0  0
 30 18  1  0  0  0  0
 31  3  1  0  0  0  0
 31 11  1  0  0  0  0
 31 27  2  0  0  0  0
 31 28  2  0  0  0  0
 16 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET01392

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CS(C)(=O)=O)(N1C(=O)C2=C(C1=O)C(=CC=C2)N=C(C)O)C1=CC(OCC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O7S/c1-4-30-18-10-13(8-9-17(18)25)16(11-31(3,28)29)23-20(26)14-6-5-7-15(22-12(2)24)19(14)21(23)27/h5-10,16,25H,4,11H2,1-3H3,(H,22,24)/t16-/m1/s1

> <INCHI_KEY>
PEUJABWEZWJNBO-MRXNPFEDSA-N

> <FORMULA>
C21H22N2O7S

> <MOLECULAR_WEIGHT>
446.47

> <EXACT_MASS>
446.11477223

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
44.75663823047157

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-2-methanesulfonylethyl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}ethanimidic acid

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.2417702273333335

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.91002261362575

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.83361474247381

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2535424654477695

> <JCHEM_POLAR_SURFACE_AREA>
133.57

> <JCHEM_REFRACTIVITY>
115.37249999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-2-methanesulfonylethyl]-1,3-dioxoisoindol-4-yl}ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01392

> <NAME>
O-desmethyl Apremilast

> <UNII>
0SUF2IX83T

$$$$