3632508
  -OEChem-06201307592D

 48 50  0     0  0  0  0  0  0999 V2000
    3.8660    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    0.1953    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    1.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9939    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7210    2.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3103    2.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9136    3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1317    2.9479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6139    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9939    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  2  0  0  0  0
  4 17  2  0  0  0  0
  5 15  1  0  0  0  0
  5 17  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  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 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3632508

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
593

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAASAAAAAwQAAAAAAAAEABwAAAHgQAAAAADgyF2ACzwYMAAAisAqVSdACDEIFlChAJiBEAZMgIIDrg3ZGEIYhghADoyUcYAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,3-dimethyl-2-oxo-butyl)sulfanyl-5,6-dimethyl-3-phenyl-thieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3,3-dimethyl-2-oxobutyl)thio]-5,6-dimethyl-3-phenyl-4-thieno[2,3-d]pyrimidinone

> <PUBCHEM_IUPAC_NAME>
2-(3,3-dimethyl-2-oxobutyl)sulfanyl-5,6-dimethyl-3-phenylthieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,3-dimethyl-2-oxidanylidene-butyl)sulfanyl-5,6-dimethyl-3-phenyl-thieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-keto-3,3-dimethyl-butyl)thio]-5,6-dimethyl-3-phenyl-thieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H22N2O2S2/c1-12-13(2)26-17-16(12)18(24)22(14-9-7-6-8-10-14)19(21-17)25-11-15(23)20(3,4)5/h6-10H,11H2,1-5H3

> <PUBCHEM_IUPAC_INCHIKEY>
PZGRBVIUGDSIKT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
386.11227

> <PUBCHEM_MOLECULAR_FORMULA>
C20H22N2O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
386.53088

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC2=C1C(=O)N(C(=N2)SCC(=O)C(C)(C)C)C3=CC=CC=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC2=C1C(=O)N(C(=N2)SCC(=O)C(C)(C)C)C3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.11227

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  16  8
13  17  8
14  18  8
19  22  8
19  23  8
2  16  8
2  18  8
22  24  8
23  25  8
24  26  8
25  26  8
5  15  8
5  17  8
6  15  8
6  16  8

$$$$