Mrv1572004111621162D          

 20 22  0  0  0  0            999 V2000
   -1.4054   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254   -3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504   -3.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0705   -2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4054   -2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4054   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    0.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0235    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -1.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2784    2.5858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1034    2.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2064    3.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6909   -1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -1.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
 11  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13  5  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19  1  1  0  0  0  0
 19 14  1  0  0  0  0
 20 13  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM017879

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC2CCCC2)C=C(C=C1)C1CN=C(O)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)

> <INCHI_KEY>
HJORMJIFDVBMOB-UHFFFAOYSA-N

> <FORMULA>
C16H21NO3

> <MOLECULAR_WEIGHT>
275.348

> <EXACT_MASS>
275.15214354

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.0709506176893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(cyclopentyloxy)-4-methoxyphenyl]-3,4-dihydro-2H-pyrrol-5-ol

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.0514844136217043

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.828053424212124

> <JCHEM_PKA_STRONGEST_BASIC>
6.084459879851206

> <JCHEM_POLAR_SURFACE_AREA>
51.05000000000001

> <JCHEM_REFRACTIVITY>
76.6858

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rolipramum

> <JCHEM_VEBER_RULE>
0

> <NAME>
Rolipram

> <CAS>
61413-54-5

> <TYPES>
Human Neurotoxin

$$$$