69491763
  -OEChem-05042415032D

 36 38  0     0  0  0  0  0  0999 V2000
    8.0437   -3.5272    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8104   -0.5474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -0.5074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.5619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.4926    0.0000 C   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    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2067   -1.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1951   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0784   -0.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0553   -2.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386   -1.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270   -2.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8060   -0.8112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6546   -2.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0856    0.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    2.3601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4604   -2.3535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.5642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.5272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  2  0  0  0  0
  7 10  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69491763

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
392

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MQAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwIQAAAADA6Bni439vbIFACgAyZjZACCiCkxJ6AB2CA+7piNLuLF+9uENCpu0BvK6Cew0BMOIEABAgICQABAgAIEBASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chloro-5-fluoro-phenyl)-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chloro-5-fluorophenyl)-6,7-dimethoxy-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chloro-5-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(3-chloro-5-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chloranyl-5-fluoranyl-phenyl)-6,7-dimethoxy-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3-chloro-5-fluoro-phenyl)-(6,7-dimethoxyquinazolin-4-yl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13ClFN3O2/c1-22-14-6-12-13(7-15(14)23-2)19-8-20-16(12)21-11-4-9(17)3-10(18)5-11/h3-8H,1-2H3,(H,19,20,21)

> <PUBCHEM_IUPAC_INCHIKEY>
XMDSPVHULYPHBI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
333.0680325

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13ClFN3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
333.74

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC(=C3)Cl)F)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC(=C3)Cl)F)OC

> <PUBCHEM_CACTVS_TPSA>
56.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.0680325

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
11  12  8
12  14  8
13  14  8
15  17  8
15  18  8
17  19  8
18  20  8
19  21  8
20  21  8
6  16  8
6  9  8
7  10  8
7  16  8
8  10  8
8  11  8
8  9  8
9  13  8

$$$$