22253347
  -OEChem-05082404082D

 13 14  0     0  0  0  0  0  0999 V2000
    4.9889    1.3776    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22253347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
131

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBjgAAEAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHAAAIAAACAjBFwQt8L4IEACgARZnZACAgC0REqABUCA4dBCASIBASEAUBAgIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-chloropurine

> <PUBCHEM_IUPAC_CAS_NAME>
9-chloropurine

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-chloropurine

> <PUBCHEM_IUPAC_NAME>
9-chloropurine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-chloranylpurine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-chloropurine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H3ClN4/c6-10-3-9-4-1-7-2-8-5(4)10/h1-3H

> <PUBCHEM_IUPAC_INCHIKEY>
LLNNEUFFUNTORG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
154.0046238

> <PUBCHEM_MOLECULAR_FORMULA>
C5H3ClN4

> <PUBCHEM_MOLECULAR_WEIGHT>
154.56

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C(=NC=N1)N(C=N2)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C(=NC=N1)N(C=N2)Cl

> <PUBCHEM_CACTVS_TPSA>
43.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.0046238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  6  8
2  8  8
3  7  8
3  8  8
4  10  8
4  6  8
5  10  8
5  9  8
6  7  8
7  9  8

$$$$