69220587
  -OEChem-05072417312D

 51 54  0     0  0  0  0  0  0999 V2000
    3.8000   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    2.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    4.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 11  2  0  0  0  0
  3 13  1  0  0  0  0
  4 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 44  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 45  1  0  0  0  0
 22 24  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69220587

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
426

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADQzBnwYz9vbIFACgAyZiZACCiCkhIqAJmKA+bJiMLqLE+duENChswBPI6CewwBAOAAABAAACAAAAAAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyclohexyl-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclohexyl-N-[(3-methoxyphenyl)methyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyclohexyl-<I>N</I>-[(3-methoxyphenyl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-cyclohexyl-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyclohexyl-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-cyclohexylquinazolin-4-yl)-m-anisyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25N3O/c1-26-18-11-7-8-16(14-18)15-23-22-19-12-5-6-13-20(19)24-21(25-22)17-9-3-2-4-10-17/h5-8,11-14,17H,2-4,9-10,15H2,1H3,(H,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
TVJRMCJQUAHMGI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
347.199762429

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
347.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)CNC2=NC(=NC3=CC=CC=C32)C4CCCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)CNC2=NC(=NC3=CC=CC=C32)C4CCCCC4

> <PUBCHEM_CACTVS_TPSA>
47

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.199762429

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  14  8
13  14  8
13  15  8
14  16  8
15  18  8
16  19  8
18  19  8
2  11  8
2  12  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
3  11  8
3  13  8

$$$$