Mrv1909 02152015352D          

 12 12  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  1  0  0  0
 12  6  2  0  0  0  0
  1 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04556

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H](N(C)C)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1

> <INCHI_KEY>
GQZXRLWUYONVCP-QMMMGPOBSA-N

> <FORMULA>
C10H15NO

> <MOLECULAR_WEIGHT>
165.2322

> <EXACT_MASS>
165.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.967939826745644

> <JCHEM_AVERAGE_POLARIZABILITY>
18.83512311943184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1S)-1-(dimethylamino)ethyl]phenol

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.7180227350337502

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50008568443884

> <JCHEM_PKA_STRONGEST_BASIC>
8.538134173171239

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
51.0004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8aS)-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04556

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02841

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
NAP-226-90

> <SYNONYMS>
(-)-3-((1S)-1-(Dimethylamino)ethyl)phenol; 3-((1S)-1-(Dimethylamino)ethyl)phenol

$$$$