59213046
  -OEChem-04272400512D

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    7.2641   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
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 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 22  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  1  0  0  0  0
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 17 25  1  0  0  0  0
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 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59213046

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADAzhnwYz9vcIFACgAyZiZACCiCkhIqAJmCA+bJiOLqLE+duHPCjuwBPY6CeQwCAOAAAAAAAKAAAAAAAAABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[2-(dimethylamino)ethoxy]phenyl]-N,N-dimethyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[2-(dimethylamino)ethoxy]phenyl]-N,N-dimethyl-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[2-(dimethylamino)ethoxy]phenyl]-<I>N</I>,<I>N</I>-dimethylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-[2-[2-(dimethylamino)ethoxy]phenyl]-N,N-dimethylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[2-(dimethylamino)ethoxy]phenyl]-N,N-dimethyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[2-[2-(dimethylamino)ethoxy]phenyl]quinazolin-4-yl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24N4O/c1-23(2)13-14-25-18-12-8-6-10-16(18)19-21-17-11-7-5-9-15(17)20(22-19)24(3)4/h5-12H,13-14H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
ADGTZEKOKCRBOM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
336.19501140

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCOC1=CC=CC=C1C2=NC3=CC=CC=C3C(=N2)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCOC1=CC=CC=C1C2=NC3=CC=CC=C3C(=N2)N(C)C

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.19501140

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  16  8
13  17  8
14  18  8
15  22  8
16  21  8
17  25  8
18  21  8
22  25  8
4  7  8
4  9  8
5  10  8
5  9  8
6  10  8
6  14  8
6  7  8
8  13  8
8  15  8

$$$$