56840689
  -OEChem-04252411162D

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    7.2602   -4.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0275    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3608   -1.6601    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3674   -3.3882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3942   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1263   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2602   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -2.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6342   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7282   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1263   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9923   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -2.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0482    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6029    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0482    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6029    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3383   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7368   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9142    4.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5157    3.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3023    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5292    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6823    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    0.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924   -0.6671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9923   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 16  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  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 16  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 27  2  0  0  0  0
 23 48  1  0  0  0  0
 24 27  1  0  0  0  0
 24 30  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 31  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 31 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56840689

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
677

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7ocAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwAAAAAADAjBmBwzwIMAAACoAidydACCAAElAgAJiAEYZMgIYDrA3ZGUIYhghADIyccYiECOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-ethyl-1-piperazinyl)methyl]-3-(2-fluorophenyl)-6-(trifluoromethyl)-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(4-ethylpiperazino)methyl]-3-(2-fluorophenyl)-6-(trifluoromethyl)quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22F4N4O/c1-2-28-9-11-29(12-10-28)14-20-27-18-8-7-15(22(24,25)26)13-16(18)21(31)30(20)19-6-4-3-5-17(19)23/h3-8,13H,2,9-12,14H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
KSHQVJLZIPALLB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
434.17297399

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22F4N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
434.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)C(F)(F)F)C(=O)N2C4=CC=CC=C4F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCN(CC1)CC2=NC3=C(C=C(C=C3)C(F)(F)F)C(=O)N2C4=CC=CC=C4F

> <PUBCHEM_CACTVS_TPSA>
39.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.17297399

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
18  19  8
19  20  8
19  22  8
20  23  8
21  25  8
21  26  8
22  24  8
23  27  8
24  27  8
25  28  8
26  29  8
28  31  8
29  31  8
8  16  8
8  18  8
9  16  8
9  20  8

$$$$