Mrv0541 08221314532D          

 21 20  0  0  0  0            999 V2000
    1.9333   -2.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6313   -1.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -2.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    0.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043    1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6391    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    0.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188   -2.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5043   -1.7471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246    0.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3536    1.5529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    2.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9246   -0.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8797   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0547   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 15  7  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000799

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H20N2O3.C2H4O2/c1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8;1-2(3)4/h4-5,11,13,15-17H,6-7H2,1-3H3;1H3,(H,3,4)

> <INCHI_KEY>
QSXMZJGGEWYVCN-UHFFFAOYSA-N

> <FORMULA>
C14H24N2O5

> <MOLECULAR_WEIGHT>
300.3508

> <EXACT_MASS>
300.168521888

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.98279517088367

> <JCHEM_AVERAGE_POLARIZABILITY>
26.050116806439906

> <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; acetic acid

> <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>
85.61000000000001

> <JCHEM_REFRACTIVITY>
64.7447

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000799

> <NAME>
Pirbuterol acetate

> <DRUG_DRUGBANK_ID>
DB01291

> <DRUG_NAME>
Pirbuterol

> <CAS_NUMBER>
65652-44-0

> <UNII>
1EH73XKR9N

$$$$