46886609
  -OEChem-10061700253D

 33 34  0     1  0  0  0  0  0999 V2000
   -0.7526    2.4312   -0.6073 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0318   -0.8493   -2.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -0.8896    0.3411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333   -0.8805    0.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7699    0.2831   -0.2014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1689    0.9144   -0.2166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341   -0.1105   -0.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    1.3007    0.2598 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1253   -1.3487    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -1.9009    0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6626    0.7153    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    0.1943   -0.8913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3953    0.6960    1.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -0.3459   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    0.1557    1.4822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2344   -0.3652    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5453   -0.0405   -1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073    1.3315    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    1.7452   -0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1068   -0.3981   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2319    0.3318   -0.5023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9893    1.6717    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4256   -1.0940    1.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8203   -2.1181   -0.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -2.7434    0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405   -2.2933   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9419   -0.5793    1.6457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    2.9779   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6563    0.2181   -1.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777    1.0978    2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2409    0.1469    2.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3832   -0.7520   -2.7421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439   -0.8174    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 28  1  0  0  0  0
  2 14  1  0  0  0  0
  2 32  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 30  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13559

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]([C@@H]1CCCCN1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H17NO3/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9/h4-5,7,9,12-16H,1-3,6H2/t9-,12+/m0/s1

> <INCHI_KEY>
IYMMESGOJVNCKV-JOYOIKCWSA-N

> <FORMULA>
C12H17NO3

> <MOLECULAR_WEIGHT>
223.272

> <EXACT_MASS>
223.120843411

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
23.79389035935845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(R)-hydroxy[(2S)-piperidin-2-yl]methyl]benzene-1,2-diol

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
0.439356008547134

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.643607796977342

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.739072381479081

> <JCHEM_PKA_STRONGEST_BASIC>
8.93475159238834

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
61.0425

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(R)-hydroxy((2S)-piperidin-2-yl)methyl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$