4564
 Wcorina  10100417253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 35 37  0     0  0  0  0  0  0999 V2000
   -0.0173    1.4248    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3133    1.3614   -0.0127 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3288    4.4760    0.0223 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054    3.2881   -0.0156 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3042    5.3918    0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    1.2014   -0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333   -0.5336    0.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -2.0577   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1103   -0.1453    1.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5456   -0.6748    1.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8510   -2.5872   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280   -2.1989    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1817    2.0564    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519    3.4488    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5156    4.0622   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919    1.9718   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    5.6358    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9862   -0.1019   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9334   -2.3344   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628   -2.4894    0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574   -0.5770    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1228    0.9405    1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -2.1555   -0.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8385   -3.6730   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0279   -0.3982    2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -0.2431    0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751   -2.6306    2.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5506   -2.5761    1.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5123   -0.3556   -0.8948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5293   -0.3651    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    4.3827    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813    6.6212    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5800    0.2335   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5140    1.6301   -0.0421 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

$$$$