71691218
  -OEChem-04242408172D

 60 64  0     0  0  0  0  0  0999 V2000
    9.8622    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182    0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501   -4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 27  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  5 16  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  2  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 23  2  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 30  1  0  0  0  0
 28 54  1  0  0  0  0
 29 31  2  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71691218

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAA8eMECAAAAAACx9AAAHgAQAAAADAzBngYz9vfIFACgAyZiZACCiCkhIqAJmCA/bJiObuLE+duVNChs0BPY6CewwAAOAEAAAAACEAAAgAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-methoxyphenyl)-2-[4-(2-methoxyphenyl)-1-piperazinyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(4-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methoxyphenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H27N5O2/c1-32-20-13-11-19(12-14-20)27-25-21-7-3-4-8-22(21)28-26(29-25)31-17-15-30(16-18-31)23-9-5-6-10-24(23)33-2/h3-14H,15-18H2,1-2H3,(H,27,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
DRQLXVQYLOBQFU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
441.21647512

> <PUBCHEM_MOLECULAR_FORMULA>
C26H27N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)NC2=NC(=NC3=CC=CC=C32)N4CCN(CC4)C5=CC=CC=C5OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)NC2=NC(=NC3=CC=CC=C32)N4CCN(CC4)C5=CC=CC=C5OC

> <PUBCHEM_CACTVS_TPSA>
62.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.21647512

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

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

$$$$