Mrv0541 08221314132D          

 22 22  0  0  0  0            999 V2000
    3.8249   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6053    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4445   -1.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7258   -2.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8909   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814   -0.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -1.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6815    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1764    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2526    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104    0.3609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    1.1859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -0.4492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9670   -0.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0642    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
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 17 15  1  0  0  0  0
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 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 13  1  0  0  0  0
 21 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000476

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)CCOC(=O)C(C1=CC=CC=C1)C1(O)CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO3.ClH/c1-18(2)12-13-21-16(19)15(14-8-4-3-5-9-14)17(20)10-6-7-11-17;/h3-5,8-9,15,20H,6-7,10-13H2,1-2H3;1H

> <INCHI_KEY>
RHKZVMUBMXGOLL-UHFFFAOYSA-N

> <FORMULA>
C17H26ClNO3

> <MOLECULAR_WEIGHT>
327.846

> <EXACT_MASS>
327.16012141

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9632146920028007

> <JCHEM_AVERAGE_POLARIZABILITY>
32.663274914696714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)ethyl 2-(1-hydroxycyclopentyl)-2-phenylacetate hydrochloride

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.316218385666666

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.186929918180125

> <JCHEM_PKA_STRONGEST_BASIC>
8.418048758319856

> <JCHEM_POLAR_SURFACE_AREA>
49.77000000000001

> <JCHEM_REFRACTIVITY>
82.80579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000476

> <NAME>
Cyclopentolate hydrochloride

> <DRUG_DRUGBANK_ID>
DB00979

> <DRUG_NAME>
Cyclopentolate

> <CAS_NUMBER>
5870-29-1

> <UNII>
736I6971TE

$$$$