190
  -OEChem-02210610152D

 15 16  0     0  0  0  0  0  0999 V2000
    5.2619   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    0.7391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
190

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQCAY4AAAAAAAAAAAAAAAAAAYAEAACwAAAAAAAABWAAAHAAA+AAAEAABCAgA8AUEFwCQyb5hBgGggIAAZKAQkS0ooFEBSIAQVEBIQAAICAQUAEACAAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7H-purin-6-amine

> <PUBCHEM_IUPAC_CAS_NAME>
7H-purin-6-amine

> <PUBCHEM_IUPAC_NAME>
7H-purin-6-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7H-purin-6-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7H-purin-6-amine

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)/f/h7H,6H2

> <PUBCHEM_CACTVS_XLOGP>
0.925

> <PUBCHEM_OPENEYE_MF>
C5H5N5

> <PUBCHEM_OPENEYE_MW>
135.127

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=NC2=C(N1)C(=NC=N2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=NC2=C(N1)C(=NC=N2)N

> <PUBCHEM_CACTVS_TPSA>
80.48

> <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>
8

> <PUBCHEM_SUBSTANCE_ID>
149245

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000073245

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,6-Dihydro-6-iminopurine
1H-Purin-6-amine
1H-Purine, 6-amino
22051-90-7
3,6-Dihydro-6-iminopurine
42911-33-1
42911-34-2
520-75-2
6-Amino-1H-purine
6-Amino-3H-purine
6-Amino-7H-purine
6-Amino-9H-purine
6-Aminopurine
73-24-5
9H-Purine, 1,6-dihydro-6-imino-
ADE
ADENINE
AI3-50679
Adenin
Adenine [JAN]
Adeninimine
CCRIS 2556
EINECS 200-796-1
Leuco-4
NSC 14666
Purine, 6-amino-
USAF CB-18
Vitamin B4

> <PUBCHEM_GENERIC_REGISTRY_NAME>
22051-90-7
42911-33-1
42911-34-2
520-75-2
73-24-5

> <PUBCHEM_XREF_EXT_ID>
000073245

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000073245

> <PUBCHEM_CID_ASSOCIATIONS>
190  1

> <PUBCHEM_BONDANNOTATIONS>
1  7  8
1  8  8
2  10  8
2  9  8
3  4  8
3  5  8
3  7  8
4  9  8
5  10  8
5  8  8

$$$$