644000
  -OEChem-09262320273D

 24 24  0     1  0  0  0  0  0999 V2000
    3.8140   -0.2511    0.4318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9785    0.3833    0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5905    0.1256    0.4044 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6517    0.4718   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890    0.2781   -0.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -1.3369    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340    1.3324    0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4029   -0.9503   -0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8853    1.1536    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7543   -1.1292   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955   -0.0773    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531    0.7622    1.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8105    1.5147   -1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9079   -0.1300   -1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5022   -1.5471    1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6227   -2.0196   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -1.5803    1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669    2.2936    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628   -1.7751   -1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0877    1.3670   -0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5979    0.2136    0.8015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    1.9809    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242   -2.0900   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1689    0.5781    0.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03721

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GIKNHHRFLCDOEU-ZETCQYMHSA-N/SDF?record_type=3d

> <SMILES>
C[C@H](N)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO/c1-7(10)6-8-2-4-9(11)5-3-8/h2-5,7,11H,6,10H2,1H3/t7-/m0/s1

> <INCHI_KEY>
GIKNHHRFLCDOEU-ZETCQYMHSA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.209

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999999996838383

> <JCHEM_AVERAGE_POLARIZABILITY>
17.077101281420546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(2S)-2-aminopropyl]phenol

> <JCHEM_LOGP>
0.8739115294166188

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.579624857822042

> <JCHEM_PKA_STRONGEST_BASIC>
10.276481793882647

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
45.68610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-dextroamphetamine

> <JCHEM_VEBER_RULE>
0

$$$$