56729185
  -OEChem-05062420552D

 50 53  0     1  0  0  0  0  0999 V2000
    8.1301    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2500    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
    3.8000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -4.7500    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
    5.5321    3.2500    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
    5.5321    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.7500    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
    5.5321   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7081   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3062    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6862    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 28  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  0  0  0  0
  3  8  2  0  0  0  0
  3 14  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  5 40  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  2  0  0  0  0
 13 35  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  2  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56729185

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQAAAADCzBngYz9vbIFACgAyZiZACCiCkhIqAJmKA/bJiOLqLE+duFNChs0BPY6CeQwIAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N2-(2-methoxyphenyl)-N4-(1-phenylethyl)quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_CAS_NAME>
N2-(2-methoxyphenyl)-N4-(1-phenylethyl)quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-<I>N</I>-(2-methoxyphenyl)-4-<I>N</I>-(1-phenylethyl)quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_NAME>
2-N-(2-methoxyphenyl)-4-N-(1-phenylethyl)quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N2-(2-methoxyphenyl)-N4-(1-phenylethyl)quinazoline-2,4-diamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2-methoxyphenyl)-[4-(1-phenylethylamino)quinazolin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N4O/c1-16(17-10-4-3-5-11-17)24-22-18-12-6-7-13-19(18)25-23(27-22)26-20-14-8-9-15-21(20)28-2/h3-16H,1-2H3,(H2,24,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
YSUAXKQFIOIEOW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
370.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
370.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)NC2=NC(=NC3=CC=CC=C32)NC4=CC=CC=C4OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1)NC2=NC(=NC3=CC=CC=C32)NC4=CC=CC=C4OC

> <PUBCHEM_CACTVS_TPSA>
59.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
370.17936134

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  16  8
12  17  8
13  18  8
15  19  8
16  20  8
17  22  8
18  22  8
19  20  8
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8
3  14  8
3  8  8
4  11  8
4  14  8
6  10  3
7  12  8
7  13  8
8  9  8
9  11  8
9  15  8

$$$$