17967774
  -OEChem-05181307332D

 46 49  0     0  0  0  0  0  0999 V2000
    4.5981    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.5473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    0.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -2.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -0.5121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -2.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.6550    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 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  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>
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>
335.17461

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
335.40294

> <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>
335.17461

> <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>
3

> <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

$$$$