756756
  -OEChem-06181319042D

 30 32  0     0  0  0  0  0  0999 V2000
    2.0000    2.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.5547    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -1.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    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
    8.7260   -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
    5.4641   -0.7500    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
    4.5981    1.7500    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
    3.7320    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
    2.8660    1.7500    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
    7.8913   -1.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6798   -1.3640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868   -0.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868    0.1647    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
    3.7320   -0.3700    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
    2.3291    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
756756

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
456

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABkAAAAAAAAAAAAAAAAAQAAAAAwQAAAAAAAAEABAAAAHgYAAAAACAqF0CCzwIMAAAioACVSdACCEAFhBxAJiAAAZsgIICLhm5GEIAhghADoyUcQAAAAAABAAAAAAAAAAIAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(4-chlorophenyl)-2-(methylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(4-chlorophenyl)-2-methylsulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(4-chlorophenyl)-2-(methylthio)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H11ClN2OS2/c1-18-13-15-10-6-7-19-11(10)12(17)16(13)9-4-2-8(14)3-5-9/h2-5H,6-7H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DXLIRPHZUFDKHH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
310.000133

> <PUBCHEM_MOLECULAR_FORMULA>
C13H11ClN2OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
310.82224

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=NC2=C(C(=O)N1C3=CC=C(C=C3)Cl)SCC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=NC2=C(C(=O)N1C3=CC=C(C=C3)Cl)SCC2

> <PUBCHEM_CACTVS_TPSA>
83.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.000133

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
5  11  8
5  12  8
6  12  8
6  8  8
8  9  8
9  11  8

$$$$