Mrv1572004221605022D          

 12 11  0  0  0  0            999 V2000
   -0.4547   -2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -1.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    1.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1691   -1.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2598    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779    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
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001968

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO.BrH/c1-7(10)6-8-2-4-9(11)5-3-8;/h2-5,7,11H,6,10H2,1H3;1H

> <INCHI_KEY>
RZCJLMTXBMNRAD-UHFFFAOYSA-N

> <FORMULA>
C9H14BrNO

> <MOLECULAR_WEIGHT>
232.121

> <EXACT_MASS>
231.025877

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.174183578813274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminopropyl)phenol hydrobromide

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.9999057544542304

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.483153849232233

> <JCHEM_PKA_STRONGEST_BASIC>
9.800952802472459

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
45.686099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
p-hydroxyamphetamine hydrobromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001968

> <NAME>
Hydroxyamfetamine hydrobromide

> <DRUG_DRUGBANK_ID>
DB09352

> <DRUG_NAME>
Hydroxyamphetamine

> <CAS_NUMBER>
306-21-8

> <UNII>
59IG47SZ0E

$$$$