219105
  -OEChem-10061700283D

 24 24  0     1  0  0  0  0  0999 V2000
    2.7651    1.8343    0.1582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8849   -0.0640    0.1765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -0.0334   -0.3225 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5386   -0.3832    0.8222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -0.4184    0.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2399    1.3511   -0.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686    0.7387    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551   -1.6075   -0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0074    0.7061    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937   -1.6402   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5699   -0.4835   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134   -0.7781   -1.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8054   -1.3603    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6538    0.3316    1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2814    1.3843   -1.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2392    2.1276   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0074    1.6156   -1.6507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307    1.6636    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1420   -2.5126   -0.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0997   -0.9955    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324    0.1071   -0.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2317   -2.5662   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122   -0.5155   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2165    2.5616    0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  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
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13703

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
WTDGMHYYGNJEKQ-ZETCQYMHSA-N

> <FORMULA>
C9H13NO

> <MOLECULAR_WEIGHT>
151.209

> <EXACT_MASS>
151.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
17.00227441918455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2S)-2-aminopropyl]phenol

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
0.9693837607914428

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.359087806710237

> <JCHEM_PKA_STRONGEST_BASIC>
9.706903506314644

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
45.686099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gepefrine

> <JCHEM_VEBER_RULE>
0

$$$$