69790071
  -OEChem-04242417572D

 69 72  0     0  0  0  0  0  0999 V2000
   10.7282    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.0600    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
    9.8622   -0.0600    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
    5.5321    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
   11.5942   -0.0600    0.0000 N   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
    8.9962    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
    7.2641    0.4400    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
    8.1301   -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
    3.8000    0.4400    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
    2.9061   -0.0947    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
    2.0000    0.4192    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
   10.7282    0.4400    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
    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
   12.4603    0.4400    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
   12.4603    1.4400    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
   13.3263    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    1.4400    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
   14.1923   -2.5600    0.0000 C   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
    9.5331    0.7500    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
    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
    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
    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
    6.3981    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -0.5737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -0.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    2.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    2.4537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909   -0.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    2.0445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    1.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.6800    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
   11.9233    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8029   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4044   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5723   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8123   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  2 27  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 44  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  4 45  1  0  0  0  0
  5 15  2  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  2  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  8 54  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  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
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 30  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  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69790071

> <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>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACxwAAAHgAQAAAADCzhngYz9pfIFACoAyZidACCiCkhIqAJmKA/bJiOLiLE+duHPCjs1hNY6CeQwAAOAAAAAAAAEAAAAQAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-ethoxyphenyl)urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-ethoxyphenyl)urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-ethoxyphenyl)urea

> <PUBCHEM_IUPAC_NAME>
1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-ethoxyphenyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-(2-ethoxyphenyl)urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[[4-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-2-yl]amino]cyclohexyl]-3-o-phenetyl-urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H36N6O2/c1-4-33-22-12-8-7-11-21(22)29-25(32)27-18-15-13-17(14-16-18)26-24-28-20-10-6-5-9-19(20)23(30-24)31(2)3/h7-8,11-12,17-18H,4-6,9-10,13-16H2,1-3H3,(H,26,28,30)(H2,27,29,32)

> <PUBCHEM_IUPAC_INCHIKEY>
CWQRXTRRJSAQIY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
452.28997441

> <PUBCHEM_MOLECULAR_FORMULA>
C25H36N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
452.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC=C1NC(=O)NC2CCC(CC2)NC3=NC4=C(CCCC4)C(=N3)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC=C1NC(=O)NC2CCC(CC2)NC3=NC4=C(CCCC4)C(=N3)N(C)C

> <PUBCHEM_CACTVS_TPSA>
91.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
452.28997441

> <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>
16  17  8
16  23  8
26  27  8
26  28  8
27  29  8
28  30  8
29  31  8
30  31  8
5  15  8
5  17  8
6  15  8
6  23  8

$$$$