187
  Mrv0541 02231214302D          

 21 21  0  0  1  0            999 V2000
    3.0790    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  6  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00187

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO4/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

> <INCHI_KEY>
AQNDDEOPVVGCPG-UHFFFAOYSA-N

> <FORMULA>
C16H25NO4

> <MOLECULAR_WEIGHT>
295.374

> <EXACT_MASS>
295.178358293

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978476437466292

> <JCHEM_AVERAGE_POLARIZABILITY>
33.67622024849654

> <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

> <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>
67.78999999999999

> <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>
DB00187

> <SECONDARY_ACCESSION_NUMBERS>
APRD00954

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Esmolol

> <SYNONYMS>
(±)-esmolol; (±)-methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate; 3-[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl]-propionic acid methyl ester; Esmolol; Methyl 4-(2-hydroxy-3-((1-methylethyl)amino)propoxy)benzenepropanoate; methyl p-(2-hydroxy-3-(isopropylamino)propoxy)hydrocinnamate

> <PRODUCTS>
Brevibloc; Brevibloc Injection 10mg/ml; Brevibloc Injection 250mg/ml; Brevibloc Liq IV 10mg/ml; Brevibloc Liq IV 250mg/ml; Brevibloc Premixed Injection; Esmolol; Esmolol Hydrochloride; Esmolol Hydrochloride In Sodium Chloride; Esmolol Hydrochloride in Water

> <SALTS>
Esmolol hydrochloride

$$$$