69473767
  -OEChem-05132401242D

 65 68  0     0  0  0  0  0  0999 V2000
   11.5942   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.7146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.1071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -1.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -2.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8403   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0803   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 28  1  0  0  0  0
  2 33  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  3 46  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  4 47  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 16  2  0  0  0  0
  6 19  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  7 48  1  0  0  0  0
  8 18  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 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 25  2  0  0  0  0
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 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 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 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  2  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69473767

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
612

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADSzBngYz9vfIFACoAyZidACCiCkhIqAJmKA/bJiOLqLE+duFNChs1hNY6CeQwAAOAAAAAAACEAAQAAAAAAQgAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32N6O2/c1-31(2)23-19-8-4-5-9-20(19)28-24(30-23)27-18-14-12-17(13-15-18)16-26-25(32)29-21-10-6-7-11-22(21)33-3/h4-11,17-18H,12-16H2,1-3H3,(H2,26,29,32)(H,27,28,30)

> <PUBCHEM_IUPAC_INCHIKEY>
FECXYCUQILSFSJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
448.25867428

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
448.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)CNC(=O)NC4=CC=CC=C4OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=NC(=NC2=CC=CC=C21)NC3CCC(CC3)CNC(=O)NC4=CC=CC=C4OC

> <PUBCHEM_CACTVS_TPSA>
91.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
448.25867428

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  21  8
20  22  8
21  24  8
22  25  8
23  28  8
23  29  8
24  25  8
28  30  8
29  31  8
30  32  8
31  32  8
5  16  8
5  18  8
6  16  8
6  19  8

$$$$