979
  Mrv0541 02231215092D          

 21 22  0  0  1  0            999 V2000
    6.0383    1.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.7426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2035    1.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0640    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9572    1.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8709    0.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  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
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00979

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H25NO3/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

> <INCHI_KEY>
InChIKey=SKYSRIRYMSLOIN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.505860790618726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
291.183443671

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H25NO3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.316218385666666

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MASS>
291.3853

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.186929918180127

> <JCHEM_PKA_STRONGEST_BASIC>
8.418048758319856

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
82.8058

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-cyclopentolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00979

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cyclopentolate

> <SYNONYMS>
(±)-cyclopentolate; Ciclopentolato; Cyclopentolatum; α-(1-hydroxycyclopentyl)benzeneacetic acid 2-(dimethylamino)ethyl ester; β-dimethylaminoethyl (1-hydroxycyclopentyl)phenylacetate

> <BRANDS>
AK-PENTOLATE; Bell Pentolate; Cyclogyl; Cylate; Mydrilate; Ocu-Pentolate; Pentolair

> <SALTS>
Cyclopentolate Hydrochloride

$$$$