1291
  Mrv0541 02231215222D          

 17 17  0  0  1  0            999 V2000
    4.5080   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    1.1096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.3654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01291

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O3/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h4-5,11,13,15-17H,6-7H2,1-3H3

> <INCHI_KEY>
VQDBNKDJNJQRDG-UHFFFAOYSA-N

> <FORMULA>
C12H20N2O3

> <MOLECULAR_WEIGHT>
240.2988

> <EXACT_MASS>
240.147392516

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.98279517088367

> <JCHEM_AVERAGE_POLARIZABILITY>
26.30594895120159

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol

> <ALOGPS_LOGP>
0.38

> <JCHEM_LOGP>
-0.6583083456394601

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.49198886655686

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.786121278063614

> <JCHEM_PKA_STRONGEST_BASIC>
9.592459278959815

> <JCHEM_POLAR_SURFACE_AREA>
85.61

> <JCHEM_REFRACTIVITY>
64.74470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01291

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pirbuterol

> <SYNONYMS>
(+/-)-pirbuterol; Pirbuterol; Pirbuterolum

> <PRODUCTS>
Maxair; Maxair Aem 240mcg/aem; Maxair Autohaler

> <SALTS>
Pirbuterol acetate; Pirbuterol hydrochloride

$$$$