Mrv1652306031608492D          

 22 23  0  0  0  0            999 V2000
   -3.8779    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489    1.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344    1.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4489    2.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699   -1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670   -0.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344    2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -2.1904    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -0.2781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1469   -0.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0371   -1.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600    0.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344    0.4769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8779    2.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0200    2.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    3.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7344    3.7769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 13  8  1  0  0  0  0
 14 12  2  0  0  0  0
 15  5  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17  9  2  0  0  0  0
 17 12  1  0  0  0  0
 18  4  1  0  0  0  0
 18  5  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  2  0  0  0  0
 21  1  1  0  0  0  0
 21 10  1  0  0  0  0
 22  2  1  0  0  0  0
 22 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045083

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=O)C(CCN1C=NC2=C(Cl)NC(=N)N=C12)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H14ClN5O4/c1-21-10(19)6(11(20)22-2)3-4-18-5-15-7-8(13)16-12(14)17-9(7)18/h5-6H,3-4H2,1-2H3,(H2,14,16,17)

> <INCHI_KEY>
SALNWJHEVGXTER-UHFFFAOYSA-N

> <FORMULA>
C12H14ClN5O4

> <MOLECULAR_WEIGHT>
327.73

> <EXACT_MASS>
327.0734317

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
30.739384697813385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dimethyl 2-[2-(6-chloro-2-imino-2,9-dihydro-1H-purin-9-yl)ethyl]propanedioate

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
-0.11445899600000024

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.926187472120077

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.4343768111622435

> <JCHEM_PKA_STRONGEST_BASIC>
0.40798905683023284

> <JCHEM_POLAR_SURFACE_AREA>
116.44

> <JCHEM_REFRACTIVITY>
97.7475

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dimethyl 2-[2-(6-chloro-2-imino-1H-purin-9-yl)ethyl]propanedioate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-dimethyl 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]propanedioate

> <CAS>
172529-93-0

$$$$