Mrv0541 08221314152D          

 26 25  0  0  0  0            999 V2000
    2.4864    0.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1844    1.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3594    0.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3880    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2130    0.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5149    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005   -2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -0.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7719    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8005    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860   -2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574   -2.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0574    2.2275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3429    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0860    0.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  9  8  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 15 14  2  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18  3  1  0  0  0  0
 18 16  1  0  0  0  0
 19  4  1  0  0  0  0
 19  5  1  0  0  0  0
 19  6  1  0  0  0  0
 19 17  1  0  0  0  0
 20  7  1  0  0  0  0
 20 11  1  0  0  0  0
 21 13  1  0  0  0  0
 22 16  2  0  0  0  0
 23 17  2  0  0  0  0
 24 14  1  0  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 25 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000626

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO5.ClH/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;1H

> <INCHI_KEY>
VKFAUCPBMAGVRG-UHFFFAOYSA-N

> <FORMULA>
C19H30ClNO5

> <MOLECULAR_WEIGHT>
387.898

> <EXACT_MASS>
387.181250782

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9953224207436637

> <JCHEM_AVERAGE_POLARIZABILITY>
38.794215511520015

> <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 hydrochloride

> <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>
9.327951960406978

> <JCHEM_POLAR_SURFACE_AREA>
84.86000000000001

> <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>
DBSALT000626

> <NAME>
Dipivefrin hydrochloride

> <DRUG_DRUGBANK_ID>
DB00449

> <DRUG_NAME>
Dipivefrin

> <CAS_NUMBER>
64019-93-8

> <UNII>
5QTH9UHV0K

$$$$