68883492
  -OEChem-05112403402D

 69 73  0     0  0  0  0  0  0999 V2000
   10.7282   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7500    0.0000 N   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   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2500    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   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    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
    3.8000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7847    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
   13.3263   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -1.2500    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
   11.5942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9972    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 23  1  0  0  0  0
  2 32  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 48  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  0  0  0  0
  4 49  1  0  0  0  0
  5 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 50  1  0  0  0  0
  7 15  2  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 46  1  0  0  0  0
 14 47  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  1  0  0  0  0
 22 52  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 53  1  0  0  0  0
 25 26  2  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 31  1  0  0  0  0
 29 62  1  0  0  0  0
 30 31  2  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 65  1  0  0  0  0
 34 36  2  0  0  0  0
 34 66  1  0  0  0  0
 35 37  2  0  0  0  0
 35 67  1  0  0  0  0
 36 37  1  0  0  0  0
 36 68  1  0  0  0  0
 37 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68883492

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
709

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMGCAAAAAACx9AAAHgAQAAAADCzBngQz9vfIFACoAyZidACCiCkhIqAJmKA/bJiOLqLE+duHPCjs1hNY6CeQwAAOAAAAAAACEAAAAQAAAAQgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H32N6O2/c1-35(2)27-23-12-6-7-13-24(23)32-28(34-27)30-20-16-18-21(19-17-20)31-29(36)33-25-14-8-9-15-26(25)37-22-10-4-3-5-11-22/h3-15,20-21H,16-19H2,1-2H3,(H,30,32,34)(H2,31,33,36)

> <PUBCHEM_IUPAC_INCHIKEY>
SEQRJJUJQRPINE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.9

> <PUBCHEM_EXACT_MASS>
496.25867428

> <PUBCHEM_MOLECULAR_FORMULA>
C29H32N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
496.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)NC(=O)NC4=CC=CC=C4OC5=CC=CC=C5

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)NC(=O)NC4=CC=CC=C4OC5=CC=CC=C5

> <PUBCHEM_CACTVS_TPSA>
91.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
496.25867428

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
17  19  8
18  19  8
18  21  8
19  22  8
20  23  8
20  24  8
21  25  8
22  26  8
23  29  8
24  30  8
25  26  8
29  31  8
30  31  8
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8
5  15  8
5  17  8
7  15  8
7  18  8

$$$$