3233811
  -OEChem-04262419262D

 38 40  0     0  0  0  0  0  0999 V2000
    8.9962    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    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
    2.9061   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.5000    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
    2.0000    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.0000    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
    7.2641    2.5000    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
    2.9132   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 21  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 30  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3233811

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
336

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADAyBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA+bJiMLqLE+duENChswBPI6CewwBAOAAABAAACAAAAAAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-methoxyphenyl)-N,N-dimethyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-methoxyphenyl)-N,N-dimethyl-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-methoxyphenyl)-<I>N</I>,<I>N</I>-dimethylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(3-methoxyphenyl)-N,N-dimethylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methoxyphenyl)-N,N-dimethyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(3-methoxyphenyl)quinazolin-4-yl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17N3O/c1-20(2)17-14-9-4-5-10-15(14)18-16(19-17)12-7-6-8-13(11-12)21-3/h4-11H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PQFIRGSFSRNTLR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.9

> <PUBCHEM_EXACT_MASS>
279.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
279.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=NC(=NC2=CC=CC=C21)C3=CC(=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=NC(=NC2=CC=CC=C21)C3=CC(=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
38.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
279.137162174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  12  8
11  16  8
12  16  8
15  18  8
17  19  8
18  20  8
19  20  8
3  6  8
3  8  8
4  7  8
4  8  8
5  10  8
5  6  8
5  7  8
7  11  8
9  15  8
9  17  8

$$$$