Mrv1909 07102021182D          

 28 30  0  0  0  0            999 V2000
    0.7233   -1.6180    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
    0.0089   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223    3.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354    3.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3376    3.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    2.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1661    2.7635    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
    0.7233    0.0320    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
   -1.6077    1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7792    2.2115    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
   -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
   -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
    0.0089   -0.3805    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
    2.1523    0.0320    0.0000 O   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
  4  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11 10  1  0  0  0  0
 13 12  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 21 16  2  0  0  0  0
 21 18  1  0  0  0  0
 22  2  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23  3  1  0  0  0  0
 23 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24  4  1  0  0  0  0
 24 10  1  0  0  0  0
 24 12  1  0  0  0  0
 25 11  1  0  0  0  0
 25 16  1  0  0  0  0
 25 17  1  0  0  0  0
 26 13  1  0  0  0  0
 27 19  2  0  0  0  0
 28 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13203

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(CCO)CCN1C(CC2=CC=CC=C2)=NC2=C1C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C20H27N5O3/c1-4-24(12-13-26)10-11-25-16(14-15-8-6-5-7-9-15)21-18-17(25)19(27)23(3)20(28)22(18)2/h5-9,26H,4,10-14H2,1-3H3

> <INCHI_KEY>
VVUYEFBRTFASAH-UHFFFAOYSA-N

> <FORMULA>
C20H27N5O3

> <MOLECULAR_WEIGHT>
385.468

> <EXACT_MASS>
385.211389749

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9802557449180284

> <JCHEM_AVERAGE_POLARIZABILITY>
42.03924906251966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-benzyl-7-{2-[ethyl(2-hydroxyethyl)amino]ethyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.0971094236666663

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.593173843032874

> <JCHEM_PKA_STRONGEST_BASIC>
8.695896237415708

> <JCHEM_POLAR_SURFACE_AREA>
81.91

> <JCHEM_REFRACTIVITY>
108.0538

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ergosterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13203

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Bamifylline

> <SYNONYMS>
Bamifilina; Bamifylline; Bamifyllinum

> <SALTS>
Bamifylline hydrochloride

$$$$