816
  Mrv0541 02231215012D          

 15 15  0  0  1  0            999 V2000
    2.3645    0.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00816

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO3/c1-7(2)12-6-11(15)8-3-9(13)5-10(14)4-8/h3-5,7,11-15H,6H2,1-2H3

> <INCHI_KEY>
LMOINURANNBYCM-UHFFFAOYSA-N

> <FORMULA>
C11H17NO3

> <MOLECULAR_WEIGHT>
211.2576

> <EXACT_MASS>
211.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9832254544602926

> <JCHEM_AVERAGE_POLARIZABILITY>
23.117284879961375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}benzene-1,3-diol

> <ALOGPS_LOGP>
-0.32

> <JCHEM_LOGP>
0.21496194252848475

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.627070956773537

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.841109366566029

> <JCHEM_PKA_STRONGEST_BASIC>
9.697472368974447

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
58.397700000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00816

> <SECONDARY_ACCESSION_NUMBERS>
APRD00210

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Orciprenaline

> <SYNONYMS>
Metaproterenol; Orciprenalina; Orciprenaline; Orciprenalinum

> <PRODUCTS>
Alupent; Alupent Aer; Alupent Liq 50mg/ml; Alupent Syr 10mg/5.0ml; Alupent Tab 20mg; Metaproterenol Sulfate; Orcipren; Orciprenaline; Ratio-orciprenaline Syrup 2mg/ml; Tanta Orciprenaline Syrup - Syr 2mg/ml; Truemed Group LLC

> <INTERNATIONAL_BRANDS>
Metaprel

> <SALTS>
Orciprenaline Sulfate

$$$$