598
  Mrv0541 02231214482D          

 24 25  0  0  1  0            999 V2000
    5.6655    1.1880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    2.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    3.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -2.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    2.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    1.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -4.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -2.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -3.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 24  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00598

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)

> <INCHI_KEY>
SGUAFYQXFOLMHL-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O3

> <MOLECULAR_WEIGHT>
328.4055

> <EXACT_MASS>
328.178692644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9165187242393862

> <JCHEM_AVERAGE_POLARIZABILITY>
36.834566289524936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.886505183063263

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.107054338746938

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.04959652157084

> <JCHEM_PKA_STRONGEST_BASIC>
9.800780452003565

> <JCHEM_POLAR_SURFACE_AREA>
95.58

> <JCHEM_REFRACTIVITY>
94.71520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00598

> <SECONDARY_ACCESSION_NUMBERS>
APRD01062

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Labetalol

> <SYNONYMS>
3-Carboxamido-4-hydroxy-alpha-((1-methyl-3-phenylpropylamino)methyl)benzyl alcohol; 5-(1-Hydroxy-2-(1-methyl-3-phenylpropylamino)ethyl)salicylamide; Labetalol; Labétalol; Labetalolum; Labetolol

> <PRODUCTS>
Apo-labetalol; LABETALOL HCl; Labetalol; Labetalol HCL; Labetalol HCl; Labetalol HCl in Dextrose; Labetalol HCl in Sodium Chloride; Labetalol Hydrochloride; Labetalol Hydrochloride Injection; Labetalol Hydrochloride Injection USP; Labetalol Hydrochloride Injection, USP; Labetalol hydrochloride; Mint-labetalol; Riva-labetalol; Trandate; Trandate 5mg/ml; Trandate Inj 5mg/ml; Trandate Tab 100mg; Trandate Tab 200mg

> <INTERNATIONAL_BRANDS>
Albetol; Latol; Normadate; Normodyne

> <SALTS>
Labetalol hydrochloride

$$$$