447076
  -OEChem-10051720123D

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    3.1211   -0.2903    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    2.0652    0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030   -0.3701    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    1.9853   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6327    0.7677   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4876   -0.4360   -1.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708   -0.1042   -2.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03267

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XFOWZKUTPKXWIE-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$