Mrv1572004111621172D          

 21 23  0  0  0  0            999 V2000
   -0.8708   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    1.1687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916    0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802    0.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.1859    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0428   -0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1401    1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5354    0.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    2.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    1.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    1.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -1.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2630    0.1890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3838   -1.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213   -2.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2349   -2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791   -2.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8536    0.3781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  6  1  0  0  0  0
  9  1  1  0  0  0  0
 10  6  1  0  0  0  0
 11  3  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  1  0  0  0  0
 19 18  1  0  0  0  0
 20 17  1  0  0  0  0
  6 21  1  1  0  0  0
  4 12  2  0  0  0  0
 19 20  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03606

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CNC(=O)C1)C1=CC=C(OC)C(OC2CCCC2)=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-/m1/s1

> <INCHI_KEY>
HJORMJIFDVBMOB-GFCCVEGCSA-N

> <FORMULA>
C16H21NO3

> <MOLECULAR_WEIGHT>
275.348

> <EXACT_MASS>
275.15214354

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.337107174534054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S)-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_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.282769822153583

> <JCHEM_PKA_STRONGEST_BASIC>
-1.926921976485798

> <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>
(+)-rolipram

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03606

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00229

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-Rolipram

> <SYNONYMS>
(+)-rolipram; (S)-(+)-rolipram; S-rolipram

$$$$