449
  Mrv0541 02231214412D          

 25 25  0  0  1  0            999 V2000
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    3.7935    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.4751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1120    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2224   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -3.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
  2 18  1  0  0  0  0
  2 20  1  0  0  0  0
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  9 21  2  0  0  0  0
  9 23  1  0  0  0  0
 10 22  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00449

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCC(O)C1=CC(OC(=O)C(C)(C)C)=C(OC(=O)C(C)(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO5/c1-18(2,3)16(22)24-14-9-8-12(13(21)11-20-7)10-15(14)25-17(23)19(4,5)6/h8-10,13,20-21H,11H2,1-7H3

> <INCHI_KEY>
OCUJLLGVOUDECM-UHFFFAOYSA-N

> <FORMULA>
C19H29NO5

> <MOLECULAR_WEIGHT>
351.4373

> <EXACT_MASS>
351.204573043

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9953224207436636

> <JCHEM_AVERAGE_POLARIZABILITY>
39.33355429600131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2,2-dimethylpropanoyl)oxy]-5-[1-hydroxy-2-(methylamino)ethyl]phenyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.714854507000001

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.000170168929397

> <JCHEM_PKA_STRONGEST_BASIC>
9.327951960406974

> <JCHEM_POLAR_SURFACE_AREA>
84.86

> <JCHEM_REFRACTIVITY>
94.93809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00449

> <SECONDARY_ACCESSION_NUMBERS>
APRD00930

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dipivefrin

> <SYNONYMS>
(±)-4-[1-hydroxy-2-(methylamino)ethyl]-o-phenylene divavalate; 1-(3',4'-dipivaloyloxyphenyl)-2-methylamino-1-ethanol; 4-[1-hydroxy-2-(methylamino)ethyl]-o-phenylene divavalate; Dipivalyl epinephrine; Dipivefrin; Dipivefrina; Dipivéfrine; Dipivefrine; Dipivefrinum

> <PRODUCTS>
Apo-dipivefrin; Dipivefrin Hydrochloride; Dipivefrin-liq Oph 0.1%; Dpe Ophthalmic Solution - 0.1%; PMS-dipivefrin; Probeta - Liq Oph; Propine; Propine Liq 0.1%; Ratio-dipivefrin

> <INTERNATIONAL_BRANDS>
AKPro; D Epifrin; Diopine; Pivalephrine; Pro-Epinephrine; Thilodrin

> <SALTS>
Dipivefrin hydrochloride

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