1482
  Mrv1902 04031919052D          

 25 27  0  0  1  0            999 V2000
    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
    4.4306    3.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    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
    2.5863    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
  1 16  2  0  0  0  0
  2 18  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01482

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O2/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

> <INCHI_KEY>
NMCHYWGKBADVMK-UHFFFAOYSA-N

> <FORMULA>
C18H23N5O2

> <MOLECULAR_WEIGHT>
341.415

> <EXACT_MASS>
341.185175001

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <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

> <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>
DB01482

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Fenethylline

> <SYNONYMS>
Amfetyline; Fenethylline; Fenetilina; Fenetillina; Fenetylline; Fenetyllinum

> <INTERNATIONAL_BRANDS>
Captagon

> <SALTS>
Fenethylline hydrochloride

$$$$