4822
  Mrv0541 02231217562D          

 24 24  0  0  0  0            999 V2000
    3.6020   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1731   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0310    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04822

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCOCCOC(=O)C(CC)(CC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H33NO3/c1-5-20(6-2,18-12-10-9-11-13-18)19(22)24-17-16-23-15-14-21(7-3)8-4/h9-13H,5-8,14-17H2,1-4H3

> <INCHI_KEY>
IQADUMSPOQKAAO-UHFFFAOYSA-N

> <FORMULA>
C20H33NO3

> <MOLECULAR_WEIGHT>
335.4809

> <EXACT_MASS>
335.246043927

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9961672405097737

> <JCHEM_AVERAGE_POLARIZABILITY>
39.35427249509168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(diethylamino)ethoxy]ethyl 2-ethyl-2-phenylbutanoate

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.430310994999999

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.414820687956592

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
98.97200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04822

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Oxeladin

> <SYNONYMS>
2-(2-Diethylaminoethoxy)ethyl 2-ethyl-2-phenylbutyrate; Oxeladin; Oxeladina; Oxeladine; Oxeladinum

> <SALTS>
Oxeladin citrate

$$$$