3045249
  -OEChem-03052113183D

 37 38  0     1  0  0  0  0  0999 V2000
   -0.3787    2.7523   -0.5440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749    2.3407    0.8913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7266   -1.5796    0.4112 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8338    0.2870   -0.1054 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.3472    0.1314 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4876   -1.7500   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    0.5342   -0.4588 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6289   -2.6200    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664   -1.9092   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.5054    0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593   -0.0360   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    1.9603    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376   -0.3664   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009   -0.2054    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -0.8889   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6760   -0.7281    1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821   -1.0700    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3634    4.1318   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939   -0.4389    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -1.6828   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5444   -2.2579   -0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6115    0.6135   -1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6413   -3.5794   -0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -2.8394    1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620   -2.4947    0.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2085   -1.8466   -1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626    1.2130    0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8370   -0.5603    1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    0.0003    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3824   -0.2303   -2.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7891    0.0635    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6361   -1.1534   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5690    4.2305    0.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    4.6472   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8865   -1.6366    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3 17  1  0  0  0  0
  3 37  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  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
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  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
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 11 14  1  0  0  0  0
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 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02407

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO3/c1-18-14(17)13(12-4-2-3-9-15-12)10-5-7-11(16)8-6-10/h5-8,12-13,15-16H,2-4,9H2,1H3/t12-,13-/m1/s1

> <INCHI_KEY>
XVXFNANJMMTNSO-CHWSQXEVSA-N

> <FORMULA>
C14H19NO3

> <MOLECULAR_WEIGHT>
249.31

> <EXACT_MASS>
249.136493476

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9854546007551382

> <JCHEM_AVERAGE_POLARIZABILITY>
27.173453232233612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R)-2-(4-hydroxyphenyl)-2-[(2R)-piperidin-2-yl]acetate

> <JCHEM_LOGP>
1.4839595790178204

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.666579480381605

> <JCHEM_PKA_STRONGEST_BASIC>
8.910956826205814

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
68.7091

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

$$$$