193961
  -OEChem-10061700063D

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    5.4398   -1.0842   -1.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4662   -0.8300    1.2293 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7363    1.3081   -1.2616 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7983   -1.7523   -0.1059 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9761   -2.9562    1.9786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3848    1.5733    0.4669 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0072    1.8943    1.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590    2.1198    1.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5440    2.1217   -0.9608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    1.8974    0.9557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195    0.1790    0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4248   -1.3823    0.2391 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7629    2.0345   -0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7064    0.1424   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539    0.1322    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3932   -3.4516   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5619   -1.2846   -2.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5485   -1.0294   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -1.9531    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1038    1.4774    2.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    2.9773    1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2145    1.7141   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7301   -0.8083    1.9275 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06575

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)[C@H](N)C(=O)OCC[C@@H](CO)CN1C=NC2=C1N=C(N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N6O4/c1-8(2)10(16)14(24)25-4-3-9(6-22)5-21-7-18-11-12(21)19-15(17)20-13(11)23/h7-10,22H,3-6,16H2,1-2H3,(H3,17,19,20,23)/t9-,10+/m1/s1

> <INCHI_KEY>
ATSZELKUSAREPW-ZJUUUORDSA-N

> <FORMULA>
C15H24N6O4

> <MOLECULAR_WEIGHT>
352.395

> <EXACT_MASS>
352.185903277

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
36.06076832716226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3-[(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)methyl]-4-hydroxybutyl (2S)-2-amino-3-methylbutanoate

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-1.0922646226666664

> <ALOGPS_LOGS>
-2.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.417436641280762

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.170807114328325

> <JCHEM_PKA_STRONGEST_BASIC>
7.477105212769801

> <JCHEM_POLAR_SURFACE_AREA>
157.85000000000002

> <JCHEM_REFRACTIVITY>
91.02599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(2-amino-6-oxo-1H-purin-9-yl)methyl]-4-hydroxybutyl (2S)-2-amino-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

$$$$