68955340
  -OEChem-04252407062D

 65 68  0     0  0  0  0  0  0999 V2000
   10.7282    0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9244    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316    1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    0.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7316   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5287   -1.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.2146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9233    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7292   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7063   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9463   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6144    0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4613    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2344    1.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 32  1  0  0  0  0
  2 33  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 16  1  0  0  0  0
  4 45  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 46  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  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 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
 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  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 26  1  0  0  0  0
 22 48  1  0  0  0  0
 23 29  1  0  0  0  0
 23 30  1  0  0  0  0
 24 31  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 32  2  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 32  1  0  0  0  0
 31 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>
68955340

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
626

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADCzBngYz9vfIFACoAyZidACCiCkhIqAJmKA+bJiMLqLE+duENChs1hNI6CewwBAOAEABAAACAAAAgQIAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H32N6O2/c1-16-15-19(33-4)13-14-21(16)29-25(32)27-18-11-9-17(10-12-18)26-24-28-22-8-6-5-7-20(22)23(30-24)31(2)3/h5-8,13-15,17-18H,9-12H2,1-4H3,(H,26,28,30)(H2,27,29,32)

> <PUBCHEM_IUPAC_INCHIKEY>
YMXPLZXRCBCIEJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
448.25867428

> <PUBCHEM_MOLECULAR_FORMULA>
C25H32N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
448.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=CC(=C1)OC)NC(=O)NC2CCC(CC2)NC3=NC4=CC=CC=C4C(=N3)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=CC(=C1)OC)NC(=O)NC2CCC(CC2)NC3=NC4=CC=CC=C4C(=N3)N(C)C

> <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>
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  31  8
25  26  8
29  32  8
31  32  8
6  15  8
6  17  8
7  15  8
7  18  8

$$$$