1565031
  -OEChem-05072417292D

 51 54  0     0  0  0  0  0  0999 V2000
    7.2641    1.6160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -4.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.8840    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6660    0.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.1160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3981   -2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8981   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    4.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087   -1.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6101   -1.3014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058   -2.2734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8155   -2.6719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730   -4.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3730   -3.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -1.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -3.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -4.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2904   -5.2266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9807   -4.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.4916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.2831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.9489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    4.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    5.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    4.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 43  1  0  0  0  0
  5 14  2  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
1565031

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
448

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAQAAAADAjhnw4x8PfIFACgAyZiZACCgCkhAqAJmKA4ZJiKKKLA2dGHJAhokALYyCcQgAAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-fluorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
2-(2-fluorophenyl)-N-[3-(4-morpholin-4-iumyl)propyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2-fluorophenyl)-<I>N</I>-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
2-(2-fluorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(2-fluorophenyl)-N-(3-morpholin-4-ium-4-ylpropyl)quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-(2-fluorophenyl)quinazolin-4-yl]-(3-morpholin-4-ium-4-ylpropyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23FN4O/c22-18-8-3-1-6-16(18)21-24-19-9-4-2-7-17(19)20(25-21)23-10-5-11-26-12-14-27-15-13-26/h1-4,6-9H,5,10-15H2,(H,23,24,25)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
PIRZAMYJPZQUGW-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
367.19341456

> <PUBCHEM_MOLECULAR_FORMULA>
C21H24FN4O+

> <PUBCHEM_MOLECULAR_WEIGHT>
367.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCC[NH+]1CCCNC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCC[NH+]1CCCNC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4F

> <PUBCHEM_CACTVS_TPSA>
51.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
367.19341456

> <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>
14  15  8
15  16  8
15  18  8
16  19  8
18  21  8
19  22  8
20  23  8
20  24  8
21  22  8
23  25  8
24  26  8
25  27  8
26  27  8
5  14  8
5  17  8
6  16  8
6  17  8

$$$$