5074
  -OEChem-04252407392D

 59 63  0     0  0  0  0  0  0999 V2000
   13.3385   -3.5547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385   -1.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9221   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -2.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042   -4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5311   -1.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5421   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 34  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  6 31  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  2  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 12  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 23  1  0  0  0  0
 18 22  2  0  0  0  0
 18 24  1  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 47  1  0  0  0  0
 22 28  1  0  0  0  0
 22 48  1  0  0  0  0
 23 29  2  0  0  0  0
 23 49  1  0  0  0  0
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 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 32  2  0  0  0  0
 27 54  1  0  0  0  0
 28 33  2  0  0  0  0
 28 55  1  0  0  0  0
 29 32  1  0  0  0  0
 29 56  1  0  0  0  0
 30 33  1  0  0  0  0
 30 57  1  0  0  0  0
 31 34  2  0  0  0  0
 31 58  1  0  0  0  0
 34 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5074

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
877

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IYBAAAAAAAAAAAAAAAAAAQAAAAA8YIEAAAAAAEABQAAAHwQAAAAADAjF2AyzAIMAAAioAiVWdACCEAFgAgAJiAEIAMgIIDKAmRCEIAAgggCIiUcUgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[2-[4-[bis(4-fluorophenyl)methylene]-1-piperidyl]ethyl]-7-methyl-thiazolo[3,2-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[2-[4-[bis(4-fluorophenyl)methylidene]-1-piperidinyl]ethyl]-7-methyl-5-thiazolo[3,2-a]pyrimidinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_NAME>
6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2-[4-[bis(4-fluorophenyl)methylidene]piperidin-1-yl]ethyl]-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[2-[4-[bis(4-fluorophenyl)methylene]piperidino]ethyl]-7-methyl-thiazolo[3,2-a]pyrimidin-5-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H25F2N3OS/c1-18-24(26(33)32-16-17-34-27(32)30-18)12-15-31-13-10-21(11-14-31)25(19-2-6-22(28)7-3-19)20-4-8-23(29)9-5-20/h2-9,16-17H,10-15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JUQLTPCYUFPYKE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
477.16863993

> <PUBCHEM_MOLECULAR_FORMULA>
C27H25F2N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
477.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=O)N2C=CSC2=N1)CCN3CCC(=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)CC3

> <PUBCHEM_CACTVS_TPSA>
61.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
477.16863993

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
1  25  8
1  34  8
16  19  8
16  20  8
17  21  8
17  23  8
18  22  8
18  24  8
21  27  8
22  28  8
23  29  8
24  30  8
27  32  8
28  33  8
29  32  8
30  33  8
31  34  8
6  20  8
6  25  8
6  31  8
7  19  8
7  25  8

$$$$