Mrv1652306031607132D          

 25 27  0  0  0  0            999 V2000
    0.7233    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -2.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5812    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4378   -0.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2208    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1523    0.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8882   -0.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402    0.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -1.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5022   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089   -0.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277    1.0240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2472    0.1380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9501   -1.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1345    0.0320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -1.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3091   -0.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 13  1  1  0  0  0  0
 13 11  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
 20 12  2  0  0  0  0
 20 16  1  0  0  0  0
 21  2  1  0  0  0  0
 21 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22  3  1  0  0  0  0
 22 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 10  1  0  0  0  0
 23 12  1  0  0  0  0
 23 15  1  0  0  0  0
 24 17  2  0  0  0  0
 25 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043736

> <DATABASE_NAME>
chemdb

> <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>
37.05238982932975

> <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

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
1.519660340333333

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.557409461357508

> <JCHEM_POLAR_SURFACE_AREA>
70.47

> <JCHEM_REFRACTIVITY>
96.34199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fenethylline

> <JCHEM_VEBER_RULE>
0

> <NAME>
fenethylline

> <CAS>
3736-08-1

$$$$