69933630
  -OEChem-05132408392D

 55 58  0     0  0  0  0  0  0999 V2000
   10.6535   -3.0072    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6766   -1.0074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    2.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.5064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5368   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4085   -1.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854   -3.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2687   -1.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2572   -2.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.5554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.0804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1361   -1.3111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    1.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4157   -0.4074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    3.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    3.0272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3782   -3.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8092   -1.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7905   -2.8535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 47  1  0  0  0  0
  7 20  1  0  0  0  0
  7 24  2  0  0  0  0
  8 22  2  0  0  0  0
  8 24  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 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 46  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 48  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 30  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69933630

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAEAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgIQAAAADA7hniY39vfIFACgAyZjZACCiCkxJ6AJ2CA+7piPLuLF+9vHPCru0Bva6Cew0BMOIEABAgACQBBAgAIEAASAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-chlorophenyl)-7-methoxy-6-(3-morpholinopropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-chlorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-chlorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(2-chlorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-chlorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25ClN4O3/c1-28-20-14-19-16(13-21(20)30-10-4-7-27-8-11-29-12-9-27)22(25-15-24-19)26-18-6-3-2-5-17(18)23/h2-3,5-6,13-15H,4,7-12H2,1H3,(H,24,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
ARTSOAZHZLUJEE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
428.1615184

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25ClN4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
428.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC=C3Cl)OCCCN4CCOCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC=C3Cl)OCCCN4CCOCC4

> <PUBCHEM_CACTVS_TPSA>
68.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.1615184

> <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  18  8
16  19  8
17  18  8
17  20  8
17  22  8
19  21  8
20  21  8
23  26  8
23  27  8
26  28  8
27  29  8
28  30  8
29  30  8
7  20  8
7  24  8
8  22  8
8  24  8

$$$$