11391957
  -OEChem-03052113193D

 39 40  0     1  0  0  0  0  0999 V2000
    1.0326    2.3633   -0.3506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    1.5854    1.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3092   -0.6841    0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8806   -1.0059    0.1589 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5297   -2.2217   -0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0610    0.2110   -0.2667 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3965   -3.4257   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8739   -3.0504   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486   -1.8097    0.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4370   -0.0275   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4992    1.4463    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -0.8149    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798    0.5508   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2826   -1.0335    0.9886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6533    0.3322   -0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1545   -0.4600    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116    3.5713    0.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661    4.4731   -0.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060   -1.2454    1.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6808   -1.9805   -1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -2.5230   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2782    0.3965   -1.3303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032   -4.2490   -1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1310   -3.7820    0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775   -3.8894   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1792   -2.8627   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364    0.1176    0.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9903   -2.0316    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005   -1.5256    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -1.2539    1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987    1.1710   -1.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6743   -1.6439    1.7971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326    0.7797   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241   -0.6286    0.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    4.0752    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2999    3.3320    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    5.4080   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    3.9753   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2938    4.7062   -1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03284

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2/c1-2-18-15(17)14(12-8-4-3-5-9-12)13-10-6-7-11-16-13/h3-5,8-9,13-14,16H,2,6-7,10-11H2,1H3/t13-,14-/m1/s1

> <INCHI_KEY>
AIVSIRYZIBXTMM-ZIAGYGMSSA-N

> <FORMULA>
C15H21NO2

> <MOLECULAR_WEIGHT>
247.338

> <EXACT_MASS>
247.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9919154484338717

> <JCHEM_AVERAGE_POLARIZABILITY>
28.169956266517943

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2R)-2-phenyl-2-[(2R)-piperidin-2-yl]acetate

> <JCHEM_LOGP>
2.611743036333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.088818718700658

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
71.47680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
1

$$$$