3076908
  -OEChem-06181303242D

 54 57  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
   11.5923   -0.3209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5923   -2.3692    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
    6.3301    0.6550    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
    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
    8.0622   -2.3450    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
    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
   11.5884    0.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4602   -1.8725    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
    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
   12.2084    0.6815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5861    1.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9685    0.6768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7682   -2.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -1.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1523   -1.3344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 27  1  0  0  0  0
  2 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  2  0  0  0  0
  8 19  1  0  0  0  0
  8 44  1  0  0  0  0
  8 45  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 24  2  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3076908

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzBngYz9vdIFACgAyZiZACCiCkhIqAJmCA/7JiPbqLE+duVNCpuwBva6Cew0BMOIEABAgACUABAgAIEAASgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6,7-dimethoxy-2-[4-(2-methoxyphenyl)-1-piperazinyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME>
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazino]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N5O3/c1-27-17-7-5-4-6-16(17)25-8-10-26(11-9-25)21-23-15-13-19(29-3)18(28-2)12-14(15)20(22)24-21/h4-7,12-13H,8-11H2,1-3H3,(H2,22,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
JVELSRINSHMKQQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
395.19574

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
395.4549

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

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

> <PUBCHEM_CACTVS_TPSA>
86

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.19574

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
13  15  8
13  16  8
15  20  8
16  21  8
17  18  8
17  23  8
18  19  8
18  24  8
20  22  8
21  22  8
23  25  8
24  26  8
25  26  8
6  14  8
6  17  8
7  14  8
7  19  8

$$$$