Mrv1572004251602122D          

 11 12  0  0  0  0            999 V2000
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  1  2  0  0  0  0
  7  3  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  1  0  0  0  0
  9  2  2  0  0  0  0
  9  4  1  0  0  0  0
 10  2  1  0  0  0  0
 10  5  2  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020939

> <DATABASE_NAME>
chemdb

> <SMILES>
ClNC1=NC=NC2=C1N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C5H4ClN5/c6-11-5-3-4(8-1-7-3)9-2-10-5/h1-2H,(H2,7,8,9,10,11)

> <INCHI_KEY>
CTEZRNZSHAUQHF-UHFFFAOYSA-N

> <FORMULA>
C5H4ClN5

> <MOLECULAR_WEIGHT>
169.57

> <EXACT_MASS>
169.0155228

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
14.692914961297143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(9H-purin-6-yl)chloranamine

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
0.5715794443333333

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.279105468349526

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.691043805148375

> <JCHEM_PKA_STRONGEST_BASIC>
3.967355485512855

> <JCHEM_POLAR_SURFACE_AREA>
66.49

> <JCHEM_REFRACTIVITY>
42.457800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(9H-purin-6-yl)chloranamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-chloroadenine

$$$$