56554170
  -OEChem-04262402302D

 57 60  0     0  0  0  0  0  0999 V2000
   12.4602    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.1192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0742    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4728    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5195    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1267    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3297    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1957    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9928    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.5596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7893    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5953    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    1.9268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    2.5491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    1.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.3146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  2 29  1  0  0  0  0
  3 23  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  6 16  1  0  0  0  0
  7 14  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 45  1  0  0  0  0
  8 46  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  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
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56554170

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzhngYz9vdIFACgAyZiZACCiCkhIqAJmCA+7JiPbqLE+duXPCruwBva6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-2-[4-(2-phenoxyethyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-2-[4-(2-phenoxyethyl)-1-piperazinyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6,7-dimethoxy-2-[4-(2-phenoxyethyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-2-[4-(2-phenoxyethyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-2-[4-(2-phenoxyethyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6,7-dimethoxy-2-[4-(2-phenoxyethyl)piperazino]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N5O3/c1-28-19-14-17-18(15-20(19)29-2)24-22(25-21(17)23)27-10-8-26(9-11-27)12-13-30-16-6-4-3-5-7-16/h3-7,14-15H,8-13H2,1-2H3,(H2,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
UKMUHYSNDWMHKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.2

> <PUBCHEM_EXACT_MASS>
409.21138974

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
409.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CCOC4=CC=CC=C4)N)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CCOC4=CC=CC=C4)N)OC

> <PUBCHEM_CACTVS_TPSA>
86

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.21138974

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  19  8
17  18  8
17  20  8
19  22  8
20  23  8
21  24  8
21  25  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8
6  14  8
6  16  8
7  14  8
7  18  8

$$$$