1464
  Mrv0541 02231215302D          

 26 28  0  0  1  0            999 V2000
    2.8876    2.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3636   -3.2618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    3.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.5232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    2.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.7768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -3.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2836   -4.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086   -4.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    4.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    2.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    3.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01464

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1(CCN(CCOCC2CCCO2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H31NO4/c1-2-25-20(23)21(18-7-4-3-5-8-18)10-12-22(13-11-21)14-16-24-17-19-9-6-15-26-19/h3-5,7-8,19H,2,6,9-17H2,1H3

> <INCHI_KEY>
NNCOZXNZFLUYGG-UHFFFAOYSA-N

> <FORMULA>
C21H31NO4

> <MOLECULAR_WEIGHT>
361.4751

> <EXACT_MASS>
361.225308485

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.906025172178024

> <JCHEM_AVERAGE_POLARIZABILITY>
41.22733508191719

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-{2-[(oxolan-2-yl)methoxy]ethyl}-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.8274139159999994

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.984128725172113

> <JCHEM_POLAR_SURFACE_AREA>
48.00000000000001

> <JCHEM_REFRACTIVITY>
101.78190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01464

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Furethidine

> <SYNONYMS>
Furethidine

$$$$