Mrv0541 09131211462D          

 20 21  0  0  0  0            999 V2000
   -4.2080   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0291   -1.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349    0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4935   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3501   -0.8221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1180   -0.8990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6700   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -2.2266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4770   -1.3406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1799    0.0571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7791   -0.8221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6357   -1.2346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1791    0.4987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5389   -0.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 15  3  1  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
 16 13  1  0  0  0  0
 17  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 10  1  0  0  0  0
 19 12  2  0  0  0  0
 20 13  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13592

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CC)CCN1C=NC2=C1C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C13H21N5O2/c1-5-17(6-2)7-8-18-9-14-11-10(18)12(19)16(4)13(20)15(11)3/h9H,5-8H2,1-4H3

> <INCHI_KEY>
AWKLBIOQCIORSB-UHFFFAOYSA-N

> <FORMULA>
C13H21N5O2

> <MOLECULAR_WEIGHT>
279.3381

> <EXACT_MASS>
279.169524941

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9938325183794946

> <JCHEM_AVERAGE_POLARIZABILITY>
30.381288527498256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[2-(diethylamino)ethyl]-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.18661483999999992

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.207204990556395

> <JCHEM_POLAR_SURFACE_AREA>
61.68000000000001

> <JCHEM_REFRACTIVITY>
77.34749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13592

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Etamiphylline

> <SYNONYMS>
Etamiphyllin; Etamiphylline

$$$$