1505
  Mrv0541 02231215312D          

 23 24  0  0  0  0            999 V2000
    2.8876    2.7150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8558    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -1.7121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -3.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    0.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251    2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    2.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -0.4746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    3.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323    2.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2458    3.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1644    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    3.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    3.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -2.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  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 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01505

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H27NO4/c1-2-23-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3

> <INCHI_KEY>
KJTKYGFGPQSRRA-UHFFFAOYSA-N

> <FORMULA>
C18H27NO4

> <MOLECULAR_WEIGHT>
321.4113

> <EXACT_MASS>
321.194008357

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9130955392054849

> <JCHEM_AVERAGE_POLARIZABILITY>
36.246197283505865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.7187228756666661

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121227725846513

> <JCHEM_PKA_STRONGEST_BASIC>
8.021474157671795

> <JCHEM_POLAR_SURFACE_AREA>
59.00000000000001

> <JCHEM_REFRACTIVITY>
89.8195

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01505

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Etoxeridine

> <SYNONYMS>
Etoxeridine

$$$$