1044
  -OEChem-02070814312D

 13 14  0     0  0  0  0  0  0999 V2000
    4.6783    0.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1044

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
105

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjgAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHAAQAAAACAjBFwQt8L7JkACgARZnZACAgC2REqABUaA4dBCASIBASEAUBAgIEAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7H-purine

> <PUBCHEM_IUPAC_CAS_NAME>
7H-purine

> <PUBCHEM_IUPAC_NAME>
7H-purine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7H-purine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7H-purine

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)/f/h7H

> <PUBCHEM_CACTVS_XLOGP>
-0.2

> <PUBCHEM_EXACT_MASS>
120.043596

> <PUBCHEM_MOLECULAR_FORMULA>
C5H4N4

> <PUBCHEM_MOLECULAR_WEIGHT>
120.11206

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C2C(=NC=N1)N=CN2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C2C(=NC=N1)N=CN2

> <PUBCHEM_CACTVS_TPSA>
54.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
120.043596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
4

> <PUBCHEM_SUBSTANCE_ID>
7993801

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
CambridgeSoft Corporation

> <PUBCHEM_EXT_DATASOURCE_REGID>
8193

> <PUBCHEM_SUBSTANCE_COMMENT>
Traditional Chinese Medicine Database Collection from Nice Data and CambridgeSoft

> <PUBCHEM_SUBSTANCE_SYNONYM>
Purine

> <PUBCHEM_XREF_EXT_ID>
8193

> <PUBCHEM_EXT_DATASOURCE_URL>
http://tcm.cambridgesoft.com

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://tcm.cambridgesoft.com/tcm/default.asp?formgroup=basenp_form_group&dbname=TCM&formmode_override=edit&dataaction=query_string&field_type=INTEGER&full_field_name=Compound.CompoundID&field_value=8193

> <PUBCHEM_CID_ASSOCIATIONS>
1044  1

> <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  8  8
2  6  8
2  8  8
3  6  8
3  9  8
4  7  8
4  9  8
5  6  8
5  7  8

$$$$