Mrv1718004251815382D          

 24 25  0  0  0  0            999 V2000
    1.9282   -0.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6212   -2.0433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5660   -1.0583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5678    1.8323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   -0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6508   -0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9473   -2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7555    1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177    1.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299    2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3165   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5252    0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4764   -0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4654    0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6724    0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8683    0.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6166    2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166   -2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3695   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -2.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6 12  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9 17  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  2  0  0  0  0
 12 16  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  1  0  0  0  0
 15  5  1  0  0  0  0
 16  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 19  7  1  0  0  0  0
 20 13  1  0  0  0  0
 21 14  1  0  0  0  0
 22 10  2  0  0  0  0
 23 11  1  0  0  0  0
 24 23  2  0  0  0  0
 19 18  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11186

> <DATABASE_NAME>
drugbank

> <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>
39.254159306129104

> <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>
38.769999999999996

> <JCHEM_REFRACTIVITY>
97.16980000000002

> <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

> <DRUGBANK_ID>
DB11186

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Pentoxyverine

> <SYNONYMS>
Carbetapentane; Pentoxyverine

> <PRODUCTS>
C-Tanna 12D Suspension; Carbatuss; Carbetaplex; Corzall; Corzall PE; Corzall Plus; EXPECTUSS Liquid; Exall; Exall D; Pancold A; Phenylephrine Carbetapentane Potassium Guaiacolsulfonate; Poly Hist CB; Rynatuss; Trexbrom; V-cof; Vicks Cough Syrup New Improved; Zotex-D

> <SALTS>
Pentoxyverine citrate; Pentoxyverine tannate

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