69221197
  -OEChem-05112403042D

 44 46  0     0  0  0  0  0  0999 V2000
    3.8000   -3.2500    0.0000 O   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
    5.5321    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.7500    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
    6.3981    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
    5.5321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7292    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
    2.0000    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7500    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
    5.5321   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69221197

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
363

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADQzBnwYz9vbIFACgAyZiZACCiCkhIqAJmKA+bJiMLqLE+duENChswBPI6CewwBAOAAABAAACAAAAAAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropyl-N-[(3-methoxyphenyl)methyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(3-methoxyphenyl)methyl]-2-propan-2-yl-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(3-methoxyphenyl)methyl]-2-propan-2-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[(3-methoxyphenyl)methyl]-2-propan-2-ylquinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(3-methoxyphenyl)methyl]-2-propan-2-yl-quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-isopropylquinazolin-4-yl)-m-anisyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N3O/c1-13(2)18-21-17-10-5-4-9-16(17)19(22-18)20-12-14-7-6-8-15(11-14)23-3/h4-11,13H,12H2,1-3H3,(H,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
IMWKMMGIUDXFRT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
307.168462302

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
307.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=NC2=CC=CC=C2C(=N1)NCC3=CC(=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=NC2=CC=CC=C2C(=N1)NCC3=CC(=CC=C3)OC

> <PUBCHEM_CACTVS_TPSA>
47

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.168462302

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
13  17  8
13  19  8
14  16  8
15  18  8
16  18  8
17  20  8
19  21  8
20  22  8
21  22  8
3  6  8
3  7  8
4  6  8
4  9  8
7  8  8
8  14  8
8  9  8
9  15  8

$$$$