871
  Mrv1909 03022118222D          

 16 16  0  0  1  0            999 V2000
    2.3645    0.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955    2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  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 15  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00871

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3

> <INCHI_KEY>
XWTYSIMOBUGWOL-UHFFFAOYSA-N

> <FORMULA>
C12H19NO3

> <MOLECULAR_WEIGHT>
225.2842

> <EXACT_MASS>
225.136493479

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9840390981354666

> <JCHEM_AVERAGE_POLARIZABILITY>
24.77512823092838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol

> <JCHEM_LOGP>
0.44103740448867645

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.643105324934302

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.858719391629993

> <JCHEM_PKA_STRONGEST_BASIC>
9.757120586219695

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
63.03590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00871

> <SECONDARY_ACCESSION_NUMBERS>
APRD00589

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Terbutaline

> <SYNONYMS>
Terbutalin; Terbutalina; Terbutaline; Terbutalinum

> <PRODUCTS>
Bricanyl Tab 2.5 mg; Bricanyl Tab 5 mg; Bricanyl Turbuhaler; Terbutaline Sulfate; Truemed Group LLC

> <INTERNATIONAL_BRANDS>
Brethaire; Brethine; Bricanyl; Bricardyl; Bricasma; Bricasol; Dracanyl; Terbasmin

> <SALTS>
Terbutaline sulfate

$$$$