4SR
  Mrv0541 02231217032D          

 21 23  0  0  0  0            999 V2000
    2.5889   -2.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   -2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0240   -1.4545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6914   -0.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589   -1.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394   -1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -1.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3299   -0.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.4347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860    0.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7168   -0.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0679   -0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8883    0.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    1.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3614    2.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3922    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    1.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6111   -1.8674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  6  0  0  0
  4 21  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  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-/m0/s1

> <INCHI_KEY>
InChIKey=HJORMJIFDVBMOB-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.06146148098455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
275.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21NO3

> <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_MASS>
275.3428

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.282769822155451

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3210946772052803

> <JCHEM_POLAR_SURFACE_AREA>
47.56

> <JCHEM_REFRACTIVITY>
76.1641

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-rolipram

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03606

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-Rolipram

$$$$