68885800
  -OEChem-05082423342D

 66 69  0     0  0  0  0  0  0999 V2000
   10.7282    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9233    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8823   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5023   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6783    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4383    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 24  1  0  0  0  0
  2 33  1  0  0  0  0
  3 32  1  0  0  0  0
  3 34  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 45  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 46  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  2  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 47  1  0  0  0  0
  8 16  2  0  0  0  0
  8 19  1  0  0  0  0
  9 18  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 13  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 27  1  0  0  0  0
 23 49  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 32  1  0  0  0  0
 31 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68885800

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADCzBngYz9vfIFACoAyZidACCiCkhIqAJmKA/bJiOL6LE+duFNCht1hdY6Cew4AwOAEAACAACEAAAgQAQAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)-2-quinazolinyl]amino]cyclohexyl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea

> <PUBCHEM_IUPAC_NAME>
1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,4-dimethoxyphenyl)-3-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32N6O3/c1-31(2)23-19-7-5-6-8-20(19)28-24(30-23)26-16-9-11-17(12-10-16)27-25(32)29-21-14-13-18(33-3)15-22(21)34-4/h5-8,13-17H,9-12H2,1-4H3,(H,26,28,30)(H2,27,29,32)

> <PUBCHEM_IUPAC_INCHIKEY>
CYWOUCSTXNTTCD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
464.25358890

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
464.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)NC(=O)NC4=C(C=C(C=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)NC(=O)NC4=C(C=C(C=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.25358890

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
18  20  8
19  20  8
19  22  8
20  23  8
21  24  8
21  25  8
22  26  8
23  27  8
24  30  8
25  31  8
26  27  8
30  32  8
31  32  8
6  16  8
6  18  8
8  16  8
8  19  8

$$$$