447649
 Wcorina  10100417253D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 46 49  0     0  0  0  0  0  0999 V2000
   -0.0148    1.0259   -0.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3733    4.0657   -0.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3101    1.1617   -0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0595    4.0873   -0.0202 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4255    3.1865    0.0578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    5.1658    0.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    1.2010   -0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2504   -1.0408   -0.4547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -2.5450   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -0.8031    0.8416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -3.1935   -0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091   -1.4517    0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2498   -2.9558    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311   -0.3922   -0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    1.7557   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0691    3.1454   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724    3.8627    0.0583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4292    1.8688   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477    5.2990    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8422    1.9267   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    1.4495    0.6341 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9223    3.1209   -0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1327    2.1655    0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    3.8357   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2103    3.3610   -0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7945   -0.6007   -1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -1.2432    1.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1410    0.2685    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5376   -2.7143   -1.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -2.9851    0.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9627   -1.2823    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9532   -1.0116   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -2.7534   -1.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -4.2651   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2341   -3.4179    0.4272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057   -3.3959    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7170   -0.6365   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6408   -0.7677    0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    3.9123   -0.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206    6.2405    0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6652    0.2313   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8915    0.5189    1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0609    3.4905   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9958    1.7947    1.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1664    4.7644   -1.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9669    3.8305   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 25  1  0  0  0  0
  2 46  1  0  0  0  0
  3 15  2  0  0  0  0
  3 18  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 39  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  6 17  1  0  0  0  0
  6 19  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 41  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  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 25  2  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
447649

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
412

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB/AAAHgAQCAAADQyhlwY19r7JlgCgASZjZASCiC2xcqAJ2aAvfJiObiLG+duffCju0BtY+CewwCAOAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol

> <PUBCHEM_IUPAC_NAME>
4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[6-(cyclohexylmethoxy)-7H-purin-2-yl]amino]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
RFSDQDHHBKYQOD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
339.169525

> <PUBCHEM_MOLECULAR_FORMULA>
C18H21N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
339.39164

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

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

> <PUBCHEM_CACTVS_TPSA>
96

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.169525

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
26

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  16  8
16  17  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
3  15  8
3  18  8
4  16  8
4  19  8
5  17  8
5  18  8
6  17  8
6  19  8

$$$$