4512415
  -OEChem-05251320512D

 40 43  0     0  0  0  0  0  0999 V2000
    8.1424   -1.8229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0182    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -1.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958    2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744    2.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    0.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    0.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -1.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3460   -1.0182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -0.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8456    0.4819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    1.3536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3489    2.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6818    2.8934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2670    3.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 24  2  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 21  1  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 24  1  0  0  0  0
 19 34  1  0  0  0  0
 20 25  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 23  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4512415

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
517

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7IABgAAAAAAAAAAAAAAAAASAAAAA8WIAAAAAAAFgB8AAAHgQQAAAADADB2gQ/gZPIEAisAjF3VACDgKB1CjkI2DE4ZNiIIHrg1ZGEIYhohwLoyWcYiMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-methyl-5-phenyl-3-(4-pyridylmethyl)-2-thioxo-1H-thieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-5-phenyl-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
6-methyl-5-phenyl-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-methyl-5-phenyl-3-(pyridin-4-ylmethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methyl-5-phenyl-3-(4-pyridylmethyl)-2-thioxo-1H-thieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15N3OS2/c1-12-15(14-5-3-2-4-6-14)16-17(25-12)21-19(24)22(18(16)23)11-13-7-9-20-10-8-13/h2-10H,11H2,1H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
QEASEDKUIXUYEY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
365.065654

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15N3OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
365.4719

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C2=C(S1)NC(=S)N(C2=O)CC3=CC=NC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C2=C(S1)NC(=S)N(C2=O)CC3=CC=NC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.065654

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  9  8
13  17  8
13  18  8
15  19  8
15  20  8
17  21  8
18  22  8
19  24  8
20  25  8
21  23  8
22  23  8
4  10  8
4  14  8
5  14  8
5  9  8
6  24  8
6  25  8
7  10  8
7  8  8
7  9  8
8  11  8

$$$$