44142144
  -OEChem-05132416162D

 35 39  0     0  0  0  0  0  0999 V2000
    6.2610   -2.8103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.0055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178    0.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.5055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.4890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.6969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   -0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716    1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5221    1.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -2.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3654    2.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2664    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1097    3.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0602    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3680    0.5545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646   -2.0055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761    2.5303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558    1.5238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9818    3.6122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217    3.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -2.8155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -0.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -1.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -1.0193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 23  2  0  0  0  0
  5 18  2  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  2  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  2  0  0  0  0
 14 26  1  0  0  0  0
 15 20  2  0  0  0  0
 17 27  1  0  0  0  0
 19 21  1  0  0  0  0
 19 28  1  0  0  0  0
 20 22  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 23 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
 25 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44142144

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7oABgAAAAAAAAAAAAAAAAAWJEgAA8QAAAAAAAAFgB/gAAHgQIAAAADASF2gS3l9YIFEiuAqBzZACD2Kt1qLgN2DEuTNiMLjLk/duGPSzswBNo6ae8yPCOgAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(benzofuran-2-yl)-4-(1-methyltetrazol-5-yl)sulfanyl-thieno[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_CAS_NAME>
5-(2-benzofuranyl)-4-[(1-methyl-5-tetrazolyl)thio]thieno[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(1-benzofuran-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_NAME>
5-(1-benzofuran-2-yl)-4-(1-methyltetrazol-5-yl)sulfanylthieno[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(1-benzofuran-2-yl)-4-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]thieno[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(benzofuran-2-yl)-4-[(1-methyltetrazol-5-yl)thio]thieno[2,3-d]pyrimidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H10N6OS2/c1-22-16(19-20-21-22)25-15-13-10(7-24-14(13)17-8-18-15)12-6-9-4-2-3-5-11(9)23-12/h2-8H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
DZXJKBGGMPENFM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
366.03575131

> <PUBCHEM_MOLECULAR_FORMULA>
C16H10N6OS2

> <PUBCHEM_MOLECULAR_WEIGHT>
366.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC5=CC=CC=C5O4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC5=CC=CC=C5O4

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.03575131

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  16  8
1  17  8
10  12  8
10  17  8
11  14  8
12  16  8
12  18  8
13  14  8
13  15  8
13  19  8
15  20  8
19  21  8
20  22  8
21  22  8
3  11  8
3  15  8
4  16  8
4  23  8
5  18  8
5  23  8
6  24  8
6  8  8
7  24  8
7  9  8
8  9  8

$$$$