ROL
  Mrv0541 02231215512D          

 21 23  0  0  0  0            999 V2000
    0.3291   -1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3853   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    0.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436   -0.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -2.0756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9966   -2.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -3.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2266   -4.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -3.3452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3383   -2.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    0.3994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0998    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    1.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6873    2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324    1.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    1.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8494   -1.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  7  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 21  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04149

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CNC(=O)C1)C1=CC(OC2CCCC2)=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1

> <INCHI_KEY>
HJORMJIFDVBMOB-LBPRGKRZSA-N

> <FORMULA>
C16H21NO3

> <MOLECULAR_WEIGHT>
275.3428

> <EXACT_MASS>
275.152143543

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.096338929833133e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
30.286949261596796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[3-(cyclopentyloxy)-4-methoxyphenyl]pyrrolidin-2-one

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
1.958526836

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.28276982215358

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9269219764857985

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
76.16410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04149

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00228

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-Rolipram

> <SYNONYMS>
(−)-rolipram; (R)-(-)-rolipram; (R)-(−)-rolipram; (R)-4-(3-Cyclopentyloxy-4-methoxy-phenyl)-pyrrolidin-2-one; R-rolipram

$$$$