723
  Mrv0541 02231214572D          

 15 15  0  0  1  0            999 V2000
    3.0791    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.5717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00723

> <DATABASE_NAME>
drugbank

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

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

> <INCHI_KEY>
WJAJPNHVVFWKKL-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>
0.9947551094844289

> <JCHEM_AVERAGE_POLARIZABILITY>
22.805255123235412

> <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

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.5699118033333335

> <ALOGPS_LOGS>
-1.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605220064184016

> <JCHEM_PKA_STRONGEST_BASIC>
9.278000429724608

> <JCHEM_POLAR_SURFACE_AREA>
64.71

> <JCHEM_REFRACTIVITY>
57.8391

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00723

> <SECONDARY_ACCESSION_NUMBERS>
APRD00062

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Methoxamine

> <SYNONYMS>
Méthoxamédrine; Methoxamin; Méthoxamine; Methoxamine; Methoxaminum; Metossamina; Metoxamina; Pseudomethoxamine

> <PRODUCTS>
Vasoxyl Inj 20mg/ml

> <INTERNATIONAL_BRANDS>
Mexan; Vasoxine; Vasoxyl

> <SALTS>
Methoxamine hydrochloride

$$$$