71193323
  -OEChem-05132423452D

 44 47  0     0  0  0  0  0  0999 V2000
    8.8602   -0.4863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -1.4863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8602   -0.4863    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -2.0171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    1.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282   -0.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -1.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -2.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961   -0.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022   -1.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5961    0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961    0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5022    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   -0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1282    0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    0.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9942    2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    1.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602   -0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    2.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7263    2.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2608   -0.0373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4637   -0.0403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9502   -2.5922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3460   -1.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7857   -0.4353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898   -1.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -2.9902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722   -2.9872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094   -1.6409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604    0.8466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5094    1.6684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4573    2.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7991   -2.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7252   -2.2963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    0.7037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8602    3.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2632    2.3237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 18 38  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 24 42  1  0  0  0  0
 26 27  2  0  0  0  0
 26 43  1  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71193323

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAQAAAADAjhnxYx8PdIFACgAyZiZACCgCkhAqAJmCA4ZJiKKKLA2dGHJAhogALYyCcQgIAOgACAQAASAAAAAQCAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-morpholino-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
6-(4-morpholinyl)-2-[2-(trifluoromethyl)phenyl]-4-quinazolinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-morpholin-4-yl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-morpholino-2-[2-(trifluoromethyl)phenyl]quinazolin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17F3N4O/c20-19(21,22)15-4-2-1-3-13(15)18-24-16-6-5-12(11-14(16)17(23)25-18)26-7-9-27-10-8-26/h1-6,11H,7-10H2,(H2,23,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
DVEDHSAEVOVSJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
374.13544566

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17F3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
374.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=CC3=C(C=C2)N=C(N=C3N)C4=CC=CC=C4C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=CC3=C(C=C2)N=C(N=C3N)C4=CC=CC=C4C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
64.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.13544566

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
11  14  8
11  16  8
14  15  8
15  17  8
15  19  8
16  18  8
17  18  8
21  22  8
21  23  8
22  24  8
23  26  8
24  27  8
26  27  8
6  17  8
6  20  8
7  19  8
7  20  8

$$$$