Mrv1572004221604452D          

 23 23  0  0  0  0            999 V2000
   -0.8769   -0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347    0.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -0.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100   -0.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5521    0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8769    0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810    0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7347   -0.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4100    0.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -0.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    0.6938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4492   -0.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    0.6938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6955   -1.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666    1.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
 11  1  1  0  0  0  0
 11  6  1  0  0  0  0
 12  2  2  0  0  0  0
 12  3  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 13  8  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  2  0  0  0  0
 16  8  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018308

> <DATABASE_NAME>
chemdb

> <SMILES>
Br.CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4.BrH/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13;/h2-5,7-9,11,17-22H,6,10H2,1H3;1H

> <INCHI_KEY>
SGZRQMALQBXAIQ-UHFFFAOYSA-N

> <FORMULA>
C17H22BrNO4

> <MOLECULAR_WEIGHT>
384.27

> <EXACT_MASS>
383.073221

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.1826652511987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol hydrobromide

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.4733138523817904

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.236044478004423

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.845503395735152

> <JCHEM_PKA_STRONGEST_BASIC>
9.631407912741809

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
84.99759999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenoterol hydrobromide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fenoterol hydrobromide

> <CAS>
1944-12-3

$$$$