69150168
  -OEChem-05241313192D

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    9.8602   -0.2742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    1.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8564    2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -5.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0361   -0.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2663    0.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4203    0.7606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4764    2.7765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8540    3.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2364    2.7718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 24  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  2  0  0  0  0
  5 19  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 40  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
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 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  3  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
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 23 26  2  0  0  0  0
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 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 28  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  2  0  0  0  0
 27 57  1  0  0  0  0
 28 30  2  0  0  0  0
 28 58  1  0  0  0  0
 29 30  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69150168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
523

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAAAAAADAzBnwYz9vcIFACgAyZiZACCiCkhIqAJmCA+7JiNLqLE+duENCpuwBvK6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N'-(6,7-dimethoxy-2-styryl-quinazolin-4-yl)-N,N,N'-trimethyl-propane-1,3-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[6,7-dimethoxy-2-(2-phenylethenyl)-4-quinazolinyl]-N,N,N'-trimethylpropane-1,3-diamine

> <PUBCHEM_IUPAC_NAME>
N'-[6,7-dimethoxy-2-(2-phenylethenyl)quinazolin-4-yl]-N,N,N'-trimethylpropane-1,3-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[6,7-dimethoxy-2-(2-phenylethenyl)quinazolin-4-yl]-N,N,N'-trimethyl-propane-1,3-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6,7-dimethoxy-2-styryl-quinazolin-4-yl)-[3-(dimethylamino)propyl]-methyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30N4O2/c1-27(2)14-9-15-28(3)24-19-16-21(29-4)22(30-5)17-20(19)25-23(26-24)13-12-18-10-7-6-8-11-18/h6-8,10-13,16-17H,9,14-15H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
IBHMQWMPFWMAQZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
406.236876

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5206

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCCN(C)C1=NC(=NC2=CC(=C(C=C21)OC)OC)C=CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCCN(C)C1=NC(=NC2=CC(=C(C=C21)OC)OC)C=CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
50.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.236876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
10  11  8
11  13  8
11  14  8
13  17  8
14  18  8
17  20  8
18  20  8
21  22  1
23  26  8
23  27  8
26  28  8
27  29  8
28  30  8
29  30  8
5  10  8
5  19  8
6  13  8
6  19  8

$$$$