1540
 Wcorina  10100417213D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 45 48  0     0  0  0  0  0  0999 V2000
   -0.0146    1.0226   -0.2492 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    1.1600   -0.1392 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    4.0841   -0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    3.1854    0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    5.1639    0.1401 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    1.2008   -0.0363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2489   -1.0450   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0886   -2.5490   -0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0262   -0.8077    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697   -3.1985   -0.7931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4073   -1.4572    0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2470   -2.9612    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -0.3954   -0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1221    1.7532   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677    3.1429   -0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2706    3.8610    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    1.8679   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450    5.2962    0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8399    1.9261   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9510    1.4506    0.6340 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9206    3.1208   -0.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.1693    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1028    3.8346   -0.7672 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2055    3.3610   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932   -0.6053   -1.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5347   -2.7180   -1.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442   -2.9887    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -1.2474    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1404    0.2638    1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -2.7588   -1.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -4.2700   -0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611   -1.2882    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9516   -1.0175   -0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309   -3.4240    0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7027   -3.4009    1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7183   -0.6393   -1.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   -0.7704    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8949    3.9085   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1173    6.2374    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2311   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926    0.5201    1.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598    3.4910   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9943    1.8003    1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1663    4.7634   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1288    3.9213   -0.0913 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
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 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
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 21 23  2  0  0  0  0
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 22 24  2  0  0  0  0
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 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

$$$$