52108552
  -OEChem-05042411072D

 53 56  0     0  0  0  0  0  0999 V2000
    9.8622    0.2500    0.0000 O   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
    8.1301    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.7500    0.0000 N   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
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    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
    8.9962    2.7500    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
   10.7282    1.7500    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
    2.9061   -1.7847    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
   10.7282    2.7500    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
    3.8000   -3.2500    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
    2.0000   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    3.8700    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
    2.9132    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1100   -3.7869    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
    1.4643    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4182   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0382    0.2869    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  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  2  0  0  0  0
  4 36  1  0  0  0  0
  5 11  2  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 25  1  0  0  0  0
 20 40  1  0  0  0  0
 21 26  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 49  1  0  0  0  0
 26 50  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
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
52108552

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHgAQAAAADAzBngYz9vfJlACgAyZiZACCiCmhIqAJmSA/bJiObqLE+duVNChswBPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-dimethyl-quinazolin-3-ium-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(2-methoxyphenyl)-1-piperazinyl]-N,N-dimethyl-4-quinazolin-3-iumamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(2-methoxyphenyl)piperazin-1-yl]-<I>N</I>,<I>N</I>-dimethylquinazolin-3-ium-4-amine

> <PUBCHEM_IUPAC_NAME>
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-dimethylquinazolin-3-ium-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N,N-dimethyl-quinazolin-3-ium-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-[4-(2-methoxyphenyl)piperazino]quinazolin-3-ium-4-yl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N5O/c1-24(2)20-16-8-4-5-9-17(16)22-21(23-20)26-14-12-25(13-15-26)18-10-6-7-11-19(18)27-3/h4-11H,12-15H2,1-3H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
YTORXXMZXOHFFC-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
364.21373547

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N5O+

> <PUBCHEM_MOLECULAR_WEIGHT>
364.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=[NH+]C(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=[NH+]C(=NC2=CC=CC=C21)N3CCN(CC3)C4=CC=CC=C4OC

> <PUBCHEM_CACTVS_TPSA>
46

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.21373547

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  16  8
13  15  8
14  18  8
15  17  8
15  20  8
16  19  8
17  21  8
18  22  8
19  22  8
20  25  8
21  26  8
25  26  8
4  11  8
4  13  8
5  11  8
5  17  8

$$$$