1482
  Mrv0541 02231215312D          

 26 27  0  0  1  0            999 V2000
    3.9240    8.7776    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    3.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    1.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    2.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    4.5640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    1.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    2.5741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    1.4977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    3.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307    3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505    5.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5864    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0452    4.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    5.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1575    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720    0.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4430    2.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8142    6.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1089    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6214    6.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9161    5.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1724    6.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020089

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CC(CC1=CC=CC=C1)NCCN1C=NC2=C1C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O2.ClH/c1-13(11-14-7-5-4-6-8-14)19-9-10-23-12-20-16-15(23)17(24)22(3)18(25)21(16)2;/h4-8,12-13,19H,9-11H2,1-3H3;1H

> <INCHI_KEY>
MVXGSLGVWBVZCA-UHFFFAOYSA-N

> <FORMULA>
C18H24ClN5O2

> <MOLECULAR_WEIGHT>
377.868

> <EXACT_MASS>
377.161852744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.0328474688543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dimethyl-7-{2-[(1-phenylpropan-2-yl)amino]ethyl}-2,3,6,7-tetrahydro-1H-purine-2,6-dione hydrochloride

> <JCHEM_LOGP>
1.519660340333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.057409461348545

> <JCHEM_POLAR_SURFACE_AREA>
70.47

> <JCHEM_REFRACTIVITY>
96.342

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
fenethylline hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Fenethylline hydrochloride

> <CAS>
1892-80-4

$$$$