1518
  Mrv0541 02231215322D          

 27 29  0  0  0  0            999 V2000
    2.8876    3.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    3.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    2.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    3.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    3.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    2.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    4.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    3.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    3.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.7925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -3.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -3.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -4.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01518

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1(CCN(CCOCC2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29NO3/c1-2-27-22(25)23(21-11-7-4-8-12-21)13-15-24(16-14-23)17-18-26-19-20-9-5-3-6-10-20/h3-12H,2,13-19H2,1H3

> <INCHI_KEY>
UVTBZAWTRVBTMK-UHFFFAOYSA-N

> <FORMULA>
C23H29NO3

> <MOLECULAR_WEIGHT>
367.4813

> <EXACT_MASS>
367.214743799

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9278510962190668

> <JCHEM_AVERAGE_POLARIZABILITY>
41.88801155675765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-[2-(benzyloxy)ethyl]-4-phenylpiperidine-4-carboxylate

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
4.133298004999999

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.109248548307447

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
108.13980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01518

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Benzethidine

> <SYNONYMS>
Benzethidine

$$$$