1475
  Mrv0541 02231215302D          

 26 28  0  0  0  0            999 V2000
    1.6500    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1876    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0771    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6482   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4252   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 16  2  0  0  0  0
 11 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01475

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C(CCN1CCOCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3

> <INCHI_KEY>
LQGIXNQCOXNCRP-UHFFFAOYSA-N

> <FORMULA>
C22H27NO3

> <MOLECULAR_WEIGHT>
353.4547

> <EXACT_MASS>
353.199093735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.433933253005573

> <JCHEM_AVERAGE_POLARIZABILITY>
39.32753803682781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-(morpholin-4-yl)-2,2-diphenylbutanoate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.8446367999999995

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.884555288641925

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
103.26430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01475

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dioxaphetyl butyrate

> <SYNONYMS>
Dioxaphetyl butyrate

$$$$