TSX
  Mrv0541 02231216492D          

 29 31  0  0  0  0            999 V2000
    3.0492   -0.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347   -1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492   -1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -0.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913    0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5232    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -0.4659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9058   -1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -1.9583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -2.7833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -1.8008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888   -1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    1.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    1.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1888    0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    1.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4263    2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8388    3.1535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6013    2.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03267

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N5O3/c1-4-6-12-25-19-18(20(28)26(11-5-2)21(25)29)23-17(24-19)13-15-7-9-16(10-8-15)22-14(3)27/h5,7-10H,2,4,6,11-13H2,1,3H3,(H,22,27)(H,23,24)

> <INCHI_KEY>
XFOWZKUTPKXWIE-UHFFFAOYSA-N

> <FORMULA>
C21H25N5O3

> <MOLECULAR_WEIGHT>
395.4549

> <EXACT_MASS>
395.195739691

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.12154328762640544

> <JCHEM_AVERAGE_POLARIZABILITY>
42.91071356420572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.4809420983333332

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.48413777988655

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.858989313033043

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6904246812931224

> <JCHEM_POLAR_SURFACE_AREA>
98.4

> <JCHEM_REFRACTIVITY>
111.9964

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03267

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03126

> <DRUG_GROUPS>
experimental

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

$$$$