69222845
  -OEChem-04262419112D

 44 46  0     0  0  0  0  0  0999 V2000
    3.8000   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -4.5000    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  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 37  1  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>
69222845

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
352

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAzBnwYz9vbIFACgAyZiZACCiCkhIqAJmKA+bJiMLqLE+duENChswBPI6CewwBAOAAABAAACAAAAAAIAAAQAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
PGZJSWZUFJPAAF-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>
CCCC1=NC2=CC=CC=C2C(=N1)NCC3=CC(=CC=C3)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC1=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>
12  16  8
12  18  8
13  17  8
14  19  8
16  20  8
17  19  8
18  21  8
20  22  8
21  22  8
3  6  8
3  8  8
4  8  8
4  9  8
5  13  8
5  6  8
5  9  8
9  14  8

$$$$