Mrv1572004221604562D          

 16 15  0  0  0  0            999 V2000
   -1.3813   -0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -2.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    1.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   -0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -0.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3813    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -1.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    0.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    0.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0958    0.6050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    1.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621   -1.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7621    1.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14  2  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000971

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC(C(O)C(C)N)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO3.ClH/c1-7(12)11(13)9-6-8(14-2)4-5-10(9)15-3;/h4-7,11,13H,12H2,1-3H3;1H

> <INCHI_KEY>
YGRFXPCHZBRUKP-UHFFFAOYSA-N

> <FORMULA>
C11H18ClNO3

> <MOLECULAR_WEIGHT>
247.72

> <EXACT_MASS>
247.0975211

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
22.735310668881883

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-1-(2,5-dimethoxyphenyl)propan-1-ol hydrochloride

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.5699118033333335

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605220064184017

> <JCHEM_PKA_STRONGEST_BASIC>
9.278000429724608

> <JCHEM_POLAR_SURFACE_AREA>
64.71000000000001

> <JCHEM_REFRACTIVITY>
57.8391

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxamine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000971

> <NAME>
Methoxamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00723

> <DRUG_NAME>
Methoxamine

> <CAS_NUMBER>
61-16-5

> <UNII>
8MB4MJ9R7L

$$$$