69150096
  -OEChem-05191312442D

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    9.8602   -0.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564   -1.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564    2.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2364   -1.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8540   -2.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764   -1.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764    2.5265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8540    3.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2364    2.5218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 33  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  2  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  2  0  0  0  0
 16 19  1  0  0  0  0
 17 36  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  3  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 26  1  0  0  0  0
 24 50  1  0  0  0  0
 25 27  2  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 52  1  0  0  0  0
 27 28  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69150096

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
481

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAzBnwYz9vfIFACgAyZiZACCiCkhIqAJmKA+7JiNbqLE+duUNCpu0BvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(6,7-dimethoxy-2-styryl-quinazolin-4-yl)-N',N'-dimethyl-ethane-1,2-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[6,7-dimethoxy-2-(2-phenylethenyl)-4-quinazolinyl]-N',N'-dimethylethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME>
N-[6,7-dimethoxy-2-(2-phenylethenyl)quinazolin-4-yl]-N',N'-dimethylethane-1,2-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[6,7-dimethoxy-2-(2-phenylethenyl)quinazolin-4-yl]-N',N'-dimethyl-ethane-1,2-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(6,7-dimethoxy-2-styryl-quinazolin-4-yl)amino]ethyl-dimethyl-amine

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

> <PUBCHEM_IUPAC_INCHIKEY>
MOGOLYQUNCWFJD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
378.205576

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
378.46744

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCNC1=NC(=NC2=CC(=C(C=C21)OC)OC)C=CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCNC1=NC(=NC2=CC(=C(C=C21)OC)OC)C=CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
59.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.205576

> <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>
1

> <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
12  14  8
13  15  8
14  15  8
19  20  1
21  24  8
21  25  8
24  26  8
25  27  8
26  28  8
27  28  8
5  10  8
5  16  8
6  11  8
6  16  8
9  10  8
9  11  8
9  12  8

$$$$