9153752
  -OEChem-04242420382D

 47 50  0     0  0  0  0  0  0999 V2000
    7.2641    4.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8981    4.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8981    2.7010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340   -2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    3.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.0407    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1894   -0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -1.5156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -0.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    4.2216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -5.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.7341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    3.3999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -2.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -3.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780   -3.4700    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 16  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  2  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  2  0  0  0  0
 17 22  1  0  0  0  0
 17 37  1  0  0  0  0
 18 23  2  0  0  0  0
 19 25  1  0  0  0  0
 19 38  1  0  0  0  0
 20 27  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9153752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx9AAAHwAAAAAADAzBnxYz9vcIFACgAyZiZACCiCkhIqAJmCA/bJiObqLE+duVNChswBPY6CeQwAAOAAAAAAACEAAAAAAAAAQgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-(2-methoxyphenyl)-1-piperazinyl]-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_NAME>
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(2-methoxyphenyl)piperazino]-2-(trifluoromethyl)quinazoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19F3N4O/c1-28-17-9-5-4-8-16(17)26-10-12-27(13-11-26)18-14-6-2-3-7-15(14)24-19(25-18)20(21,22)23/h2-9H,10-13H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DGIOWBIDSVPGHF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
388.15109573

> <PUBCHEM_MOLECULAR_FORMULA>
C20H19F3N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
388.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1N2CCN(CC2)C3=NC(=NC4=CC=CC=C43)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
41.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.15109573

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
13  15  8
14  16  8
14  17  8
15  18  8
15  19  8
16  21  8
17  22  8
18  23  8
19  25  8
21  24  8
22  24  8
23  26  8
25  26  8
7  13  8
7  20  8
8  18  8
8  20  8

$$$$