Mrv1902 04031919052D          

 26 27  0  0  0  0            999 V2000
   -0.3837    4.1330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -0.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -3.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -1.8191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792   -0.0805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -3.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -2.0704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9406   -3.1468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1866    0.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -1.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228   -0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214   -2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4427    0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7214   -2.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375   -0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -2.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501    1.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1502   -2.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357   -4.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5064    1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6084    0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646    1.3841    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>
DBSALT002869

> <DATABASE_NAME>
drugbank

> <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_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.03284746885427

> <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>
10.0275119032966

> <JCHEM_POLAR_SURFACE_AREA>
70.47

> <JCHEM_REFRACTIVITY>
96.342

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
cerulenin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002869

> <NAME>
Fenethylline hydrochloride

> <DRUG_DRUGBANK_ID>
DB01482

> <DRUG_NAME>
Fenethylline

> <CAS_NUMBER>
1892-80-4

> <UNII>
YA7K8ADZ2V

$$$$