69774671
  -OEChem-05122414102D

 38 40  0     0  0  0  0  0  0999 V2000
    2.9340   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 N   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
    3.8000    1.0000    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
    3.8000    2.0000    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
    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
    2.9061    0.4653    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    2.5347    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
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.1546    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
    1.4643    0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3140   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5540   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  2  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 20  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  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>
69774671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
338

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAyBnwIz1vZIFACgAyZiZACCiCkhIqAJmCA2bJiMLqLE+duENChs0BPI6CewwPAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-ethylquinazolin-4-yl)-4-methoxy-aniline

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-ethyl-4-quinazolinyl)-4-methoxyaniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-ethylquinazolin-4-yl)-4-methoxyaniline

> <PUBCHEM_IUPAC_NAME>
2-(2-ethylquinazolin-4-yl)-4-methoxyaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-ethylquinazolin-4-yl)-4-methoxy-aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(2-ethylquinazolin-4-yl)-4-methoxy-phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17N3O/c1-3-16-19-15-7-5-4-6-12(15)17(20-16)13-10-11(21-2)8-9-14(13)18/h4-10H,3,18H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
CWMWGWXYPSNVEN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
279.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
279.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=NC2=CC=CC=C2C(=N1)C3=C(C=CC(=C3)OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=NC2=CC=CC=C2C(=N1)C3=C(C=CC(=C3)OC)N

> <PUBCHEM_CACTVS_TPSA>
61

> <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  16  8
11  15  8
12  17  8
14  19  8
15  18  8
16  18  8
17  19  8
2  5  8
2  9  8
3  8  8
3  9  8
5  6  8
6  12  8
6  8  8
7  10  8
7  11  8
8  14  8

$$$$