FTB
  Mrv0541 02231215532D          

 34 37  0  0  0  0            999 V2000
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   -4.0982    2.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    2.1975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8607    0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0357    0.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7982   -0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    0.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -0.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    1.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003    2.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    2.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1858   -1.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -2.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003   -1.0729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3292   -2.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0437   -2.3104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02008

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN1C2=C(NC(CC3=CC=C(NC(C)=O)C=C3)=N2)C(=O)N(CC2=CC=CC=C2F)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H26FN5O3/c1-3-4-13-30-23-22(24(33)31(25(30)34)15-18-7-5-6-8-20(18)26)28-21(29-23)14-17-9-11-19(12-10-17)27-16(2)32/h5-12H,3-4,13-15H2,1-2H3,(H,27,32)(H,28,29)

> <INCHI_KEY>
JHSHXKJSPVHPCJ-UHFFFAOYSA-N

> <FORMULA>
C25H26FN5O3

> <MOLECULAR_WEIGHT>
463.504

> <EXACT_MASS>
463.201967928

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12182517541097129

> <JCHEM_AVERAGE_POLARIZABILITY>
48.18355031021373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-({3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl}methyl)phenyl]acetamide

> <ALOGPS_LOGP>
3.63

> <JCHEM_LOGP>
3.616867328666666

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.48413777884775

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.857843864360126

> <JCHEM_PKA_STRONGEST_BASIC>
-0.690925577454953

> <JCHEM_POLAR_SURFACE_AREA>
98.4

> <JCHEM_REFRACTIVITY>
127.6627

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02008

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01503

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-Fluorobenzyl)-3-Butyl-8-(N-Acetyl-4-Aminobenzyl)-Xanthine

$$$$