135418940
  -OEChem-09272320542D

 32 34  0     0  0  0  0  0  0999 V2000
    2.0000   -1.2038    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    2.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962    0.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107    0.8214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124    0.8307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    0.4215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891   -0.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5124   -2.1967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3107   -2.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 21  1  0  0  0  0
  4 21  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 20  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135418940

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIYBAAAAAAAAAAAAAAAAAAAAAAAAwQIAAAAAAAACBAAAAHwQQAAAADAiF2BCxAILAAAioAidydACCAAEgABAJiAEgBNgIIKKgmRGEIAhghACoiUcQgAAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H11F3N2OS/c15-14(16,17)9-3-1-8(2-4-9)12-18-11-5-6-21-7-10(11)13(20)19-12/h1-4H,5-7H2,(H,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
KLGQSVMIPOVQAX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
312.05441864

> <PUBCHEM_MOLECULAR_FORMULA>
C14H11F3N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
312.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CSCC2=C1N=C(NC2=O)C3=CC=C(C=C3)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
66.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.05441864

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  14  8
15  16  8
15  17  8
16  19  8
17  20  8
18  19  8
18  20  8
6  13  8
6  8  8
7  13  8
7  14  8
8  10  8

$$$$