3233449
  -OEChem-04192407102D

 42 45  0     0  0  0  0  0  0999 V2000
    6.2641    0.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    0.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2500    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
    5.5321   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7500    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
    5.5321   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -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
    3.8000    1.2500    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
    6.3981    1.7500    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
    7.2641    1.2500    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
    8.1301    1.7500    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    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -3.3326    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
    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
    5.8612    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 22  2  0  0  0  0
 18 21  1  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  1  0  0  0  0
 23 40  1  0  0  0  0
 25 26  2  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3233449

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
469

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAAAAAADAjhnxYx8PcIFACgAyZiZACCgCkhAqAJmCA4ZJiKKKLA2dGHJAhogALYyCcQgIAOgAAAAAASAAAAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]morpholine

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[2-(trifluoromethyl)phenyl]-4-quinazolinyl]morpholine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]morpholine

> <PUBCHEM_IUPAC_NAME>
4-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]morpholine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]morpholine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]morpholine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16F3N3O/c20-19(21,22)15-7-3-1-5-13(15)17-23-16-8-4-2-6-14(16)18(24-17)25-9-11-26-12-10-25/h1-8H,9-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
MMFABYWYULZIBJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
359.12454663

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16F3N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
359.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
38.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.12454663

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  13  8
13  14  8
13  16  8
14  18  8
16  20  8
17  19  8
17  22  8
18  21  8
19  23  8
20  21  8
22  25  8
23  26  8
25  26  8
6  10  8
6  15  8
7  14  8
7  15  8

$$$$