412123
  -OEChem-05191308322D

 19 20  0     1  0  0  0  0  0999 V2000
    4.2690    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    0.3647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -1.2447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2006    0.6765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
412123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBjoAAAAAAAAAAAAAAAAAAAAQAAAAAgAAAAAAAAAEAAAAAAHgAQAAAACCjBgAYDAAJABAAgAAIhJAAAAAEAAAAAAAAwAAACQAAAAAABAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methoxy-5H-purin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-methoxy-5H-purin-2-amine

> <PUBCHEM_IUPAC_NAME>
6-methoxy-5H-purin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methoxy-5H-purin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6-methoxy-5H-purin-2-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H7N5O/c1-12-5-3-4(9-2-8-3)10-6(7)11-5/h2-3H,1H3,(H2,7,8,9,10)

> <PUBCHEM_IUPAC_INCHIKEY>
POZNXPGFVMRIDG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1

> <PUBCHEM_EXACT_MASS>
165.06506

> <PUBCHEM_MOLECULAR_FORMULA>
C6H7N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
165.15268

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=NC(=NC2=NC=NC21)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=NC(=NC2=NC=NC21)N

> <PUBCHEM_CACTVS_TPSA>
84.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
165.06506

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
7  9  3

$$$$