Mrv0541 08221314162D          

 22 21  0  0  0  0            999 V2000
    4.7631   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    0.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    1.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.1393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3342   -1.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8105    1.3357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960    2.5732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0024    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  2  0  0  0  0
 13  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 18 14  1  0  0  0  0
 19 16  2  0  0  0  0
 20  3  1  0  0  0  0
 20 16  1  0  0  0  0
 21 11  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000586

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC(=O)CCC1=CC=C(OCC(O)CNC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO4.ClH/c1-12(2)17-10-14(18)11-21-15-7-4-13(5-8-15)6-9-16(19)20-3;/h4-5,7-8,12,14,17-18H,6,9-11H2,1-3H3;1H

> <INCHI_KEY>
GEKNCWBANDDJJL-UHFFFAOYSA-N

> <FORMULA>
C16H26ClNO4

> <MOLECULAR_WEIGHT>
331.835

> <EXACT_MASS>
331.155036032

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.997847643746629

> <JCHEM_AVERAGE_POLARIZABILITY>
33.91426492776197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-(4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}phenyl)propanoate hydrochloride

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.8224301829999994

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087971415863226

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708492

> <JCHEM_POLAR_SURFACE_AREA>
67.79

> <JCHEM_REFRACTIVITY>
81.0532

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000586

> <NAME>
Esmolol hydrochloride

> <DRUG_DRUGBANK_ID>
DB00187

> <DRUG_NAME>
Esmolol

> <CAS_NUMBER>
81161-17-3

> <UNII>
V05260LC8D

$$$$