17967774
  -OEChem-05072413462D

 46 49  0     0  0  0  0  0  0999 V2000
    9.8622    0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -0.8819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    0.1919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 25  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 12  2  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  2  0  0  0  0
  6 18  1  0  0  0  0
  6 42  1  0  0  0  0
  6 43  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17967774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzBngYz9vdIFACgAyZiZACCiCkhIqAJmCA/bJiObqLE+duVNChswBPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-methoxyphenyl)-1-piperazinyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N5O/c1-25-17-9-5-4-8-16(17)23-10-12-24(13-11-23)19-21-15-7-3-2-6-14(15)18(20)22-19/h2-9H,10-13H2,1H3,(H2,20,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
NRVJKOIYNBSQKI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
335.17461031

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
335.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC4=CC=CC=C4C(=N3)N

> <PUBCHEM_CACTVS_TPSA>
67.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
335.17461031

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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
11  14  8
13  17  8
14  19  8
15  16  8
15  21  8
16  18  8
16  22  8
17  20  8
19  20  8
21  23  8
22  24  8
23  24  8
4  12  8
4  15  8
5  12  8
5  18  8

$$$$