3233952
  -OEChem-04242409582D

 50 53  0     0  0  0  0  0  0999 V2000
    6.2641    1.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2641    1.0000    0.0000 F   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
    6.3981   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5000    0.0000 N   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
    5.5321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.5000    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
    4.6660    0.5000    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
    3.8000    2.0000    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
    6.3981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.4653    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
    2.9061    2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9792    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
    2.0000    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    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
    7.2641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   -3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860   -4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8656   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626   -4.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407   -2.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422   -1.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  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 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 42  1  0  0  0  0
  7 15  2  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  2  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 28  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 29  1  0  0  0  0
 26 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3233952

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAQAAAADAjhnxYx8PfIFACgAyZiZACCgCkhAqAJmKA4ZJiKaKLA2dGXJAhokALYyCcQgIAOgAAAAAASAAAAAAAAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-morpholinoethyl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-morpholin-4-ylethyl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-(2-morpholin-4-ylethyl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-morpholin-4-ylethyl)-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21F3N4O/c22-21(23,24)17-7-3-1-5-15(17)20-26-18-8-4-2-6-16(18)19(27-20)25-9-10-28-11-13-29-14-12-28/h1-8H,9-14H2,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
MOJAYMGKXVBSRB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
402.16674579

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21F3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
402.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1CCNC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1CCNC2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
50.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.16674579

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15  16  8
16  17  8
16  20  8
17  22  8
19  21  8
19  24  8
20  23  8
21  26  8
22  25  8
23  25  8
24  28  8
26  29  8
28  29  8
7  15  8
7  18  8
8  17  8
8  18  8

$$$$