4564
  -OEChem-10101305032D

 35 37  0     0  0  0  0  0  0999 V2000
    4.2690    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -1.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -2.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3249    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1909   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738   -0.5459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 18  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  2  0  0  0  0
  5 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 17  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  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
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4564

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB+AAAHgAQAAAADQihlwYF9L7JlACgAQZhZASAiC2RcKABUaAtXBCGTAJEaEgfDCiOAApQICGAwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(cyclohexylmethoxy)-7H-purin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-(cyclohexylmethoxy)-7H-purin-2-amine

> <PUBCHEM_IUPAC_NAME>
6-(cyclohexylmethoxy)-7H-purin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(cyclohexylmethoxy)-7H-purin-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-(cyclohexylmethoxy)-7H-purin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
MWGXGTJJAOZBNW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
247.14331

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
247.29628

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)N

> <PUBCHEM_CACTVS_TPSA>
89.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.14331

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
15  16  8
2  14  8
2  17  8
3  15  8
3  18  8
4  16  8
4  17  8
5  16  8
5  18  8

$$$$