69928706
  -OEChem-05102405412D

 50 53  0     1  0  0  0  0  0999 V2000
   12.4602    2.5171    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.9829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.0137    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6000   -1.0071    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.9961   -0.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.0138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -2.0071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7398   -2.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0077   -2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701   -1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701    1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9961    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    2.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -1.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1287   -0.0339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3317   -0.0370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181   -2.5888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2140   -1.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430   -2.9869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -2.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079    0.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6956   -1.9813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720   -2.8291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -3.0528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773   -1.6375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9283    0.8500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3773    1.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -1.5199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.2929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -0.4460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    2.3271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.1029    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.1371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1311    0.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 22  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 41  1  0  0  0  0
 15 18  2  0  0  0  0
 15 42  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69928706

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
589

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACBQAAAHwAAAAAADCjBmAwzwIMAAACoAidydACCAAElAgAJiAEoZNgIYLrA3ZGUIYhghgDIyccciACOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(3,4-dimethylpiperazin-1-yl)-2-(4-fluorophenyl)-3-methyl-quinazolin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-(3,4-dimethyl-1-piperazinyl)-2-(4-fluorophenyl)-3-methyl-4-quinazolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(3,4-dimethylpiperazin-1-yl)-2-(4-fluorophenyl)-3-methylquinazolin-4-one

> <PUBCHEM_IUPAC_NAME>
6-(3,4-dimethylpiperazin-1-yl)-2-(4-fluorophenyl)-3-methylquinazolin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(3,4-dimethylpiperazin-1-yl)-2-(4-fluorophenyl)-3-methyl-quinazolin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-(3,4-dimethylpiperazino)-2-(4-fluorophenyl)-3-methyl-quinazolin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23FN4O/c1-14-13-26(11-10-24(14)2)17-8-9-19-18(12-17)21(27)25(3)20(23-19)15-4-6-16(22)7-5-15/h4-9,12,14H,10-11,13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
OPOUIVOCZUWBGN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
366.18558953

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23FN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CCN1C)C2=CC3=C(C=C2)N=C(N(C3=O)C)C4=CC=C(C=C4)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CN(CCN1C)C2=CC3=C(C=C2)N=C(N(C3=O)C)C4=CC=C(C=C4)F

> <PUBCHEM_CACTVS_TPSA>
39.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.18558953

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  14  8
12  15  8
14  16  8
15  18  8
16  17  8
16  19  8
17  18  8
21  23  8
21  24  8
23  25  8
24  26  8
25  27  8
26  27  8
5  19  8
5  20  8
6  17  8
6  20  8
7  11  3

$$$$