769569
  -OEChem-05082404582D

 49 52  0     0  0  0  0  0  0999 V2000
    8.1301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5000    0.0000 N   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
    3.8000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0000    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
    4.6660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0000    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   -0.5347    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
    2.9061    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0208    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
    7.2641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  2  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 41  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 40  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
769569

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
442

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzBngYz9vfIFACgAyZiZACCiCkhIqAJmCA/bJiObqLE+duVNChs0BPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-methoxyphenyl)-4-(4-methyl-1-piperazinyl)-2-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine

> <PUBCHEM_IUPAC_NAME>
N-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-methoxyphenyl)-4-(4-methylpiperazin-1-yl)quinazolin-2-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5O/c1-24-11-13-25(14-12-24)19-15-7-3-4-8-16(15)21-20(23-19)22-17-9-5-6-10-18(17)26-2/h3-10H,11-14H2,1-2H3,(H,21,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
VDJSVDXVLYLFHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
349.19026037

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
349.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)C2=NC(=NC3=CC=CC=C32)NC4=CC=CC=C4OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)C2=NC(=NC3=CC=CC=C32)NC4=CC=CC=C4OC

> <PUBCHEM_CACTVS_TPSA>
53.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
349.19026037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  13  8
13  14  8
13  15  8
14  17  8
15  18  8
17  19  8
18  19  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
4  11  8
4  16  8
5  14  8
5  16  8

$$$$