69238359
  -OEChem-04182423402D

 59 62  0     0  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  0  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
    8.9962    5.7500    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
    8.1301   -2.7500    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   -3.2500    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
    8.9962   -4.2500    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
    4.6381    1.2153    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
    9.8622   -4.7500    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
    3.7320    1.7292    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    2.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -6.2500    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
    8.1301    4.2500    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
    8.9962    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.2500    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
    9.8622    6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    5.7500    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
    7.5195   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181   -3.3326    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
    9.6067   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.4400    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
    4.6453    0.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -4.4400    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
    3.1963    3.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5932    4.5600    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
    9.8622    3.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    4.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    6.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 27  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 41  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 42  1  0  0  0  0
  4 11  2  0  0  0  0
  4 20  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  2  0  0  0  0
  6 28  1  0  0  0  0
  6 31  2  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 13  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
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 16 22  1  0  0  0  0
 16 44  1  0  0  0  0
 17 23  2  0  0  0  0
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 18 21  2  0  0  0  0
 18 46  1  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
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 23 24  1  0  0  0  0
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 29 30  1  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>
69238359

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
552

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/AAAHgAQAAAADAzBnwY/9vbIFACgAzZnZACCiCkxIqAJ2KA+bJiMbuLE+duUNChs0BPI6CewwJAOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27N5O/c1-32-22-11-12-24-23(19-22)26(29-18-17-27-16-14-20-7-3-2-4-8-20)31-25(30-24)13-10-21-9-5-6-15-28-21/h2-13,15,19,27H,14,16-18H2,1H3,(H,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
SQXSJRSVRNHFIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
425.22156050

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)N=C(N=C2NCCNCCC3=CC=CC=C3)C=CC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)N=C(N=C2NCCNCCC3=CC=CC=C3)C=CC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
72

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
12  14  8
12  15  8
13  16  8
13  17  8
14  18  8
15  19  8
16  22  8
17  23  8
18  21  8
19  21  8
22  24  8
23  24  8
25  26  1
28  29  8
29  30  8
30  32  8
31  32  8
4  11  8
4  20  8
5  14  8
5  20  8
6  28  8
6  31  8

$$$$