68856815
  -OEChem-04252423322D

 57 59  0     0  0  0  0  0  0999 V2000
    6.3981    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6067    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6162    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3762    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  1  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  4 15  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 24  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  1  0  0  0  0
 21 49  1  0  0  0  0
 22 26  2  0  0  0  0
 22 50  1  0  0  0  0
 23 24  2  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68856815

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADAyhnwYz9vcIFACgAyZiZASCiCkhIqAJmCA+bJiOLuLE+duHNChswBPY6CewwAAOAEAAAAACAAAAgAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(hexoxymethyl)-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(hexoxymethyl)-N-(4-methoxyphenyl)-N-methyl-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(hexoxymethyl)-<I>N</I>-(4-methoxyphenyl)-<I>N</I>-methylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(hexoxymethyl)-N-(4-methoxyphenyl)-N-methylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(hexoxymethyl)-N-(4-methoxyphenyl)-N-methyl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(hexoxymethyl)quinazolin-4-yl]-(4-methoxyphenyl)-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H29N3O2/c1-4-5-6-9-16-28-17-22-24-21-11-8-7-10-20(21)23(25-22)26(2)18-12-14-19(27-3)15-13-18/h7-8,10-15H,4-6,9,16-17H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
PBRDFYRGXIACSA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
379.22597718

> <PUBCHEM_MOLECULAR_FORMULA>
C23H29N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
379.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCOCC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCOCC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC

> <PUBCHEM_CACTVS_TPSA>
47.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
379.22597718

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  12  8
12  16  8
12  18  8
16  20  8
17  21  8
17  22  8
18  23  8
20  24  8
21  25  8
22  26  8
23  24  8
25  27  8
26  27  8
4  11  8
4  15  8
5  15  8
5  16  8

$$$$