59213461
  -OEChem-05122420222D

 38 40  0     0  0  0  0  0  0999 V2000
    8.9962   -0.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59213461

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
368

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHwAAAAAADAyBnw4z9vcIFACgAyZiZACCiCkhIqAJmCA+bJiMLqLE+duENChswBPI6CewwBAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-fluorophenyl)-6-methoxy-N,N-dimethyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-fluorophenyl)-6-methoxy-N,N-dimethyl-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-fluorophenyl)-6-methoxy-<I>N</I>,<I>N</I>-dimethylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(2-fluorophenyl)-6-methoxy-N,N-dimethylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-fluorophenyl)-6-methoxy-N,N-dimethyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(2-fluorophenyl)-6-methoxy-quinazolin-4-yl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16FN3O/c1-21(2)17-13-10-11(22-3)8-9-15(13)19-16(20-17)12-6-4-5-7-14(12)18/h4-10H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PHVPEIPMXIWIQR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
297.12774030

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16FN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
297.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=NC(=NC2=C1C=C(C=C2)OC)C3=CC=CC=C3F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=NC(=NC2=C1C=C(C=C2)OC)C3=CC=CC=C3F

> <PUBCHEM_CACTVS_TPSA>
38.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
297.12774030

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  14  8
12  14  8
13  17  8
13  18  8
17  19  8
18  20  8
19  21  8
20  21  8
4  10  8
4  7  8
5  10  8
5  8  8
6  7  8
6  8  8
6  9  8
8  11  8
9  12  8

$$$$