68678774
  -OEChem-05191319482D

 57 60  0     0  0  0  0  0  0999 V2000
    2.0000    4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446   -2.4374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    0.6319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.9236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3853   -4.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8047   -2.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932   -3.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6765   -2.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6534   -4.4572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5367   -2.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251   -3.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    2.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.6798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.6223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    4.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    5.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.2049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.5146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.7049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    3.0146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    5.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    5.5722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.1798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041   -2.7411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    0.4301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2527   -4.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6837   -1.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.4028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6462   -5.0772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0772   -2.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3781   -5.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9258   -4.1735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  3 27  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 47  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  2  0  0  0  0
  7 22  2  0  0  0  0
  7 24  1  0  0  0  0
  8 30  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 29  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68678774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzhngY39vfIFACgAyZjZACCiCkxIqAJ2CA+7JiPLuLE+duHPCru0Bva6Cew0BMOIECBAgACQABAgQIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N4-[6-methoxy-7-(3-morpholinopropoxy)quinazolin-4-yl]benzene-1,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N4-[6-methoxy-7-[3-(4-morpholinyl)propoxy]-4-quinazolinyl]benzene-1,4-diamine

> <PUBCHEM_IUPAC_NAME>
4-N-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]benzene-1,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]benzene-1,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-aminophenyl)-[6-methoxy-7-(3-morpholinopropoxy)quinazolin-4-yl]amine

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

> <PUBCHEM_IUPAC_INCHIKEY>
XJFJRBLNIFZTPK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
409.21139

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
409.48148

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)N)OCCCN4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)N)OCCCN4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
94.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.21139

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
16  17  8
16  19  8
17  21  8
18  20  8
18  21  8
18  22  8
19  20  8
23  25  8
23  26  8
25  28  8
26  29  8
28  30  8
29  30  8
6  20  8
6  24  8
7  22  8
7  24  8

$$$$