69238355
  -OEChem-04242413322D

 59 62  0     1  0  0  0  0  0999 V2000
    2.8680    1.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0520   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8611   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    3.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    2.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    1.1844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 27  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4 11  2  0  0  0  0
  4 19  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  2  0  0  0  0
  6 28  1  0  0  0  0
  6 31  2  0  0  0  0
  7  8  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
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 16 22  2  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
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 18 23  2  0  0  0  0
 18 46  1  0  0  0  0
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 20 23  1  0  0  0  0
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 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
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 25 26  2  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69238355

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHgAQAAAADAzBnwY/9vfIFACgAzZnZACCiCkxIqAJ2KA+bJiMbuLE+duUNChs0BPI6CewwBAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-ethyl-N-[6-methoxy-2-[(E)-2-(2-pyridyl)vinyl]quinazolin-4-yl]-N'-phenyl-ethane-1,2-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N'-ethyl-N-[6-methoxy-2-[(E)-2-(2-pyridinyl)ethenyl]-4-quinazolinyl]-N'-phenylethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-ethyl-<I>N</I>-[6-methoxy-2-[(<I>E</I>)-2-pyridin-2-ylethenyl]quinazolin-4-yl]-<I>N</I>&apos;-phenylethane-1,2-diamine

> <PUBCHEM_IUPAC_NAME>
N'-ethyl-N-[6-methoxy-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-yl]-N'-phenylethane-1,2-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-ethyl-N-[6-methoxy-2-[(E)-2-pyridin-2-ylethenyl]quinazolin-4-yl]-N'-phenyl-ethane-1,2-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
ethyl-[2-[[6-methoxy-2-[(E)-2-(2-pyridyl)vinyl]quinazolin-4-yl]amino]ethyl]-phenyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27N5O/c1-3-31(21-10-5-4-6-11-21)18-17-28-26-23-19-22(32-2)13-14-24(23)29-25(30-26)15-12-20-9-7-8-16-27-20/h4-16,19H,3,17-18H2,1-2H3,(H,28,29,30)/b15-12+

> <PUBCHEM_IUPAC_INCHIKEY>
KEAZOYURSAQYDN-NTCAYCPXSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
425.22156050

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CCNC1=NC(=NC2=C1C=C(C=C2)OC)C=CC3=CC=CC=N3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CCNC1=NC(=NC2=C1C=C(C=C2)OC)/C=C/C3=CC=CC=N3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
63.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.22156050

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
10  15  8
10  16  8
11  12  8
12  14  8
12  17  8
14  18  8
15  21  8
16  22  8
17  20  8
18  23  8
20  23  8
21  24  8
22  24  8
28  29  8
29  30  8
30  32  8
31  32  8
4  11  8
4  19  8
5  14  8
5  19  8
6  28  8
6  31  8

$$$$