1001
  Mrv0541 02231215102D          

 17 17  0  0  1  0            999 V2000
    3.5220    1.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    2.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    1.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -1.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01001

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

> <INCHI_KEY>
NDAUXUAQIAJITI-UHFFFAOYSA-N

> <FORMULA>
C13H21NO3

> <MOLECULAR_WEIGHT>
239.3107

> <EXACT_MASS>
239.152143543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9950688155377649

> <JCHEM_AVERAGE_POLARIZABILITY>
26.858046828350286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.3444161509994905

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.179700150881738

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.121162873207071

> <JCHEM_PKA_STRONGEST_BASIC>
9.403548944560061

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
67.8709

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01001

> <SECONDARY_ACCESSION_NUMBERS>
APRD00553

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Albuterol

> <SYNONYMS>
Albuterol; Salbutamol; Salbutamolum

> <PRODUCTS>
AccuNeb; Airomir; Airsupra; Albuterol; Albuterol HFA; Albuterol Sulate HFA; Albuterol Sulfate; Albuterol Sulfate ER; Albuterol Sulfate HFA; Albuterol Sulfate Inhalation Solution; Albuterol sulfate; Apo-salbutamol HFA; Apo-salvent 5mg/ml; Apo-salvent Aem 100mcg; Apo-salvent Sterules; Apo-salvent Tablets - 2mg; Apo-salvent Tablets - 4mg; Apo-salvent-ipravent Sterules; Asmavent Nebules P.F.; Asmavent Respirator Solution Inh 5mg/ml; Baca Respiclick; Basic Dental Emergency Kit; Bci Salbutamol Inhalation Solution; Combivent; Combivent Inhalation Aerosol; Combivent Respimat; Combivent Udv; Deluxe Dental Emergency Kit; Dom-salbutamol Respirator Solution-1mg/ml; DuoNeb; Ipramol; Ipratropium Bromide and Albuterol Sulfate; Ipratropium Bromide and Salbutamol Sulphate Inhalation Solution; Med Salbutamol Inhalation Solution 1mg/ml; Mylan-salbutamol Respirator Solution; Novo-salmol Inhaler 100mcg/aem; Novo-salmol Tab 2mg; Novo-salmol Tab 4mg; Nu-salbutamol - Tab 2mg; Nu-salbutamol - Tab 4mg; Nu-salbutamol Plastic Ampules 1 mg/ml; Nu-salbutamol Plastic Ampules 2 mg/ml; PHL-salbutamol Oral Liquid; PHL-salbutamol Respirator Solution; PMS-salbutamol; PMS-salbutamol Oral Liquid; ProAir Digihaler; ProAir RespiClick; Proair HFA; Proairhfa HFA; Proventil; Proventil HFA; Ratio-ipra Sal Udv; Ratio-salbutamol; Ratio-salbutamol HFA; Sabulin Inhaler 100mcg/metered Dose Aerosol; Salbu-2 - Tab 2mg; Salbu-4 - Tab 4mg; Salbutamol HFA; Salbutamol Inhalation Solution; Salbutamol Inhalation Solution P.F.-1mg/ml; Salbutamol Nebuamp 0.05%; Salbutamol Nebuamp 0.1%; Salbutamol Nebuamp 0.2%; Sandoz Salbutamol; Teva-combo Sterinebs; Teva-salbutamol HFA; Teva-salbutamol Sterinebs P.F.; Ventodisk 200mcg; Ventodisk 400mcg; Ventodisk Pwr 200mcg/blister; Ventodisk Pwr 400mcg/blister; Ventolin; Ventolin Diskus; Ventolin HFA; Ventolin I.M. Injection 0.5mg Salbutamol In 1 Ml (500mcg/ml); Ventolin I.V. Bolus Injection 0.25mg Salbutamol In 5ml (50mcg/ml); Ventolin I.V. Infusion Solution 5.0mg Salbutamol In 5ml (1000mcg/ml); Ventolin IV Bolus Inj 0.05mg/ml; Ventolin Im Inj 0.5mg/ml; Ventolin Inhaler; Ventolin Inhaler 100mcg/aem; Ventolin Injection Liq IV 5mg/5ml; Ventolin Nebules P.F. - 2.5mg/2.5ml; Ventolin Nebules P.F. - 5mg/2.5ml; Ventolin Nebules P.F. Liq Inh 1.25mg/2.5ml; Ventolin Nebules P.F. Sol 2.5mg/2.5ml; Ventolin Nebules P.F.- 1.25mg/2.5ml; Ventolin Nebules PF Sol 5mg/2.5ml; Ventolin Oral Liquid; Ventolin Oral Liquid 0.4mg/ml; Ventolin Respirator Solution; Ventolin Respirator Solution 5mg/ml; Ventolin Rotacaps; Ventolin Rotacaps 200mcg; Ventolin Rotacaps 400mcg; Ventolin Tab 4mg; Ventolinhfa HFA; VoSpire ER; albuterol sulfate HFA

> <INTERNATIONAL_BRANDS>
Aerolin; Asmol; Asthalin; Asthavent; ProAir; PROAIRHFA; Salamol; Ventilan; Ventoline; VENTOLINHFA; Ventorlin; VoSpire

> <SALTS>
Albuterol sulfate

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