688009
  -OEChem-10051722293D

 28 28  0     1  0  0  0  0  0999 V2000
    1.5194   -0.7168    1.5836 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3271    0.0423   -0.3586 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5099    0.0042   -0.3926 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0820   -0.1189   -0.7125 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2402    0.2189    0.5386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2535    0.1714    0.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8334   -1.5396   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9183    1.3338   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -1.0335    0.4317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105    1.3411    0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949    1.2900   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970   -1.0774    0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842    0.0844   -0.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8341    0.5753   -1.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570    1.2147    0.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -1.7760   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9855   -2.2953   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218   -1.6509   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   -0.6876    0.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    2.2764   -0.1579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4112   -1.9544    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -0.5835    1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    1.4883    1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3560    2.1227   -0.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8945    1.4909    0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184    2.2019   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -2.0197    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367    0.9343   -0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11610

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO2/c1-7(11-2)10(13)8-3-5-9(12)6-4-8/h3-7,10-13H,1-2H3/t7-,10-/m0/s1

> <INCHI_KEY>
OXFGTKPPFSCSMA-XVKPBYJWSA-N

> <FORMULA>
C10H15NO2

> <MOLECULAR_WEIGHT>
181.235

> <EXACT_MASS>
181.110278727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.983218767601063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]phenol

> <ALOGPS_LOGP>
-0.13

> <JCHEM_LOGP>
0.2835566920906289

> <ALOGPS_LOGS>
-1.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.030693226171365

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.192670055448021

> <JCHEM_PKA_STRONGEST_BASIC>
9.801099074058046

> <JCHEM_POLAR_SURFACE_AREA>
52.489999999999995

> <JCHEM_REFRACTIVITY>
51.6682

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1R,2S)-1-hydroxy-2-(methylamino)propyl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$