44142139
  -OEChem-05042401182D

 34 37  0     0  0  0  0  0  0999 V2000
    6.2610   -2.9803    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.1756    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4821    2.6375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.8358    3.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -3.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.6756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -0.0823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5036    2.4313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.4782    1.3190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2610   -1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5716   -0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8446   -2.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501   -0.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9038    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2144    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929    1.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646   -2.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9642   -0.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2971    0.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.8643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8004    1.7360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457   -2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548   -0.9315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323   -1.6669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677   -1.1893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5 15  1  0  0  0  0
  5 23  2  0  0  0  0
  6 16  2  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  2  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 26  1  0  0  0  0
 18 20  1  0  0  0  0
 18 27  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 22  2  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 21 30  1  0  0  0  0
 23 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
44142139

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABgAAAAAAAAAAAAAAAAAWJAAAA8QAAAAAAAAFgB/gAAHAQMAAAADAiFWgS30dYYUAinAiRjZwCD0Ktxirgt2DAoZJqIKCLg2dGEJAxogAJoyCcQgMAOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H9N7O2S2/c1-20-14(17-18-19-20)25-13-11-10(6-24-12(11)15-7-16-13)8-2-4-9(5-3-8)21(22)23/h2-7H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XKMWYIMATZNWHS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
371.02591490

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9N7O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
371.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C(=NN=N1)SC2=NC=NC3=C2C(=CS3)C4=CC=C(C=C4)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
169

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.02591490

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

$$$$