Mrv1572004221603142D          

 24 25  0  0  0  0            999 V2000
    1.5565    7.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9528    6.3850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3491    7.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7454    6.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8428    5.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577    6.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0455    5.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539    8.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3589    8.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4753    7.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    6.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6093    8.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3229    7.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7362    7.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    7.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7178    6.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5104    6.9570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6781    6.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8975    6.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    7.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9436    7.4146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0423    5.8016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1233    7.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1049    6.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 15 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  2  0  0  0  0
 18 11  1  0  0  0  0
 20 12  1  0  0  0  0
 20 13  1  0  0  0  0
 20 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21  3  1  0  0  0  0
 21  4  1  0  0  0  0
 21 14  1  0  0  0  0
 22 19  2  0  0  0  0
 23 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249630

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCOCCOC(=O)C1(CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3

> <INCHI_KEY>
CFJMRBQWBDQYMK-UHFFFAOYSA-N

> <FORMULA>
C20H31NO3

> <MOLECULAR_WEIGHT>
333.472

> <EXACT_MASS>
333.230393862

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.70661632973978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.966585092333333

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.414820687956592

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
97.16979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentoxyverine

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0249630

> <GENERIC_NAME>
Carbetapentane

$$$$