SAF
  Mrv0541 02231217452D          

 13 13  0  0  0  0            999 V2000
    0.5446   -0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8844   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -1.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446   -1.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988   -1.9896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    0.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446    1.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2590    0.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    0.4854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8844    0.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -0.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    1.0693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04556

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(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>
InChIKey=GQZXRLWUYONVCP-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.83512311942342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
165.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15NO

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.6894848424675502

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MASS>
165.2322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.517926826052665

> <JCHEM_PKA_STRONGEST_BASIC>
8.604983031557412

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04556

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(1s)-1-(Dimethylamino)Ethyl]Phenol

$$$$