992629
  -OEChem-05261303102D

 46 49  0     0  0  0  0  0  0999 V2000
    8.1424   -2.6081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7422    1.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7852    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0958    1.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7207    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3850    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.3285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8456   -0.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3460   -1.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1785    0.5683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6818    2.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8486    0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3274    1.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5929    1.9215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    0.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    0.1966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9743    2.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5776    3.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    2.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 12  2  0  0  0  0
  8 17  1  0  0  0  0
 10 16  1  0  0  0  0
 10 20  2  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  2  0  0  0  0
 14 22  1  0  0  0  0
 15 31  1  0  0  0  0
 16 21  2  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 33  1  0  0  0  0
 20 25  1  0  0  0  0
 20 34  1  0  0  0  0
 21 26  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
992629

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAEAB0AAAHgQAAAAADADF2ASzgYMAAAisAiFTdACDAIFkCBAJiBEIRMgIIDqg3ZGEIYhghgCoyUcYiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(3,4-dimethylphenyl)-3-(o-tolylmethyl)thieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3,4-dimethylphenyl)-3-[(2-methylphenyl)methyl]-4-thieno[2,3-d]pyrimidinone

> <PUBCHEM_IUPAC_NAME>
5-(3,4-dimethylphenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(3,4-dimethylphenyl)-3-[(2-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(3,4-dimethylphenyl)-3-(2-methylbenzyl)thieno[2,3-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N2OS/c1-14-8-9-17(10-16(14)3)19-12-26-21-20(19)22(25)24(13-23-21)11-18-7-5-4-6-15(18)2/h4-10,12-13H,11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LNVBYERVGQMRFF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
360.129634

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
360.472

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)C2=CSC3=C2C(=O)N(C=N3)CC4=CC=CC=C4C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)C2=CSC3=C2C(=O)N(C=N3)CC4=CC=CC=C4C)C

> <PUBCHEM_CACTVS_TPSA>
60.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
360.129634

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  13  8
10  16  8
10  20  8
12  14  8
14  18  8
16  21  8
17  19  8
18  19  8
20  25  8
21  26  8
25  26  8
3  15  8
3  9  8
4  11  8
4  15  8
5  11  8
5  6  8
5  9  8
6  13  8
8  12  8
8  17  8

$$$$