68649034
  -OEChem-05082405242D

 41 43  0     0  0  0  0  0  0999 V2000
    4.6660   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.7327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900    0.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -0.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -0.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081    2.6957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    3.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    3.7696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -3.3499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -2.6597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -2.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.8043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 16  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 20  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68649034

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
351

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADAyhnwYz9vcIFACgAyZiZACCiCkhIqAJmCA/bJiOLuLE+duHPCjswBPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methyl-(2-methylquinazolin-4-yl)-o-phenetyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O/c1-4-22-17-12-8-7-11-16(17)21(3)18-14-9-5-6-10-15(14)19-13(2)20-18/h5-12H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
OVVOVNOPXSOGDH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
293.152812238

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
293.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC1=CC=CC=C1N(C)C2=NC(=NC3=CC=CC=C32)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC1=CC=CC=C1N(C)C2=NC(=NC3=CC=CC=C32)C

> <PUBCHEM_CACTVS_TPSA>
38.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.152812238

> <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  16  8
12  17  8
14  18  8
15  19  8
16  18  8
17  19  8
3  13  8
3  5  8
4  13  8
4  8  8
5  6  8
6  11  8
6  8  8
7  12  8
7  9  8
8  14  8
9  15  8

$$$$