1540
  -OEChem-10101305022D

 45 48  0     0  0  0  0  0  0999 V2000
    6.3301    0.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -1.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -2.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    3.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    4.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -0.5459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460   -1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1300    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 38  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 19  1  0  0  0  0
  6 40  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 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1540

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgAQAAAADQihlwY19L7JlACgASZjZASCiC2xcqAJ2aAtfJiObCLE+dmfLCjukApY6CeQwCAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N5O/c1-3-7-13(8-4-1)11-24-17-15-16(20-12-19-15)22-18(23-17)21-14-9-5-2-6-10-14/h2,5-6,9-10,12-13H,1,3-4,7-8,11H2,(H2,19,20,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
XWWRLKIBRPJQJX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
323.17461

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
323.39224

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)NC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)COC2=NC(=NC3=C2NC=N3)NC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
75.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.17461

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
19  20  8
19  21  8
2  14  8
2  17  8
20  22  8
21  23  8
22  24  8
23  24  8
3  15  8
3  18  8
4  16  8
4  17  8
5  16  8
5  18  8

$$$$