4318270
  -OEChem-05032416242D

 54 57  0     0  0  0  0  0  0999 V2000
    2.8680    0.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    2.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.0000    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
    5.5320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    3.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541   -4.5369    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
    7.5741   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    1.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    0.4344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918    3.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    4.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518    3.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 26  1  0  0  0  0
  2 20  1  0  0  0  0
  2 28  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 12  2  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 27  2  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4318270

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAAAAAADAzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA+7JiNbqLE+duUNCpuwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-2-phenyl-quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(4-ethyl-1-piperazinyl)-6,7-dimethoxy-2-phenylquinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-2-phenylquinazoline

> <PUBCHEM_IUPAC_NAME>
4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-2-phenylquinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(4-ethylpiperazin-1-yl)-6,7-dimethoxy-2-phenyl-quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-ethylpiperazino)-6,7-dimethoxy-2-phenyl-quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N4O2/c1-4-25-10-12-26(13-11-25)22-17-14-19(27-2)20(28-3)15-18(17)23-21(24-22)16-8-6-5-7-9-16/h5-9,14-15H,4,10-13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
DJQYKFKMWKTQMN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
378.20557608

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
378.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.20557608

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  13  8
13  15  8
13  16  8
15  18  8
16  19  8
18  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  27  8
25  27  8
5  12  8
5  17  8
6  15  8
6  17  8

$$$$