70702461
  -OEChem-05251306052D

 23 24  0     0  0  0  0  0  0999 V2000
    7.7957   -1.9880    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5878   -1.0418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851    0.5719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -1.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.6332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788    1.5273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    0.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388   -0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5878    0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4851   -1.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0687   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -1.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6887   -0.2328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6936    1.9880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6723    1.6562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6077   -0.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174   -0.8868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70702461

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
267

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABgEAAAAAAAAAAAAAAAASJAAAAAAAAAAAASAAAB+AAAHgRQAAABqAil0AKiyYBABAiMAATSSACDAIAkCBQAiBUATOgIJjqgtJmCMYRmwAEo61eYyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 6-amino-3-bromo-thieno[3,2-b]thiophene-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-amino-3-bromo-5-thieno[3,2-b]thiophenecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl 6-amino-3-bromothieno[3,2-b]thiophene-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 6-azanyl-3-bromanyl-thieno[3,2-b]thiophene-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-amino-3-bromo-thieno[3,2-b]thiophene-5-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H8BrNO2S2/c1-2-13-9(12)8-5(11)7-6(15-8)4(10)3-14-7/h3H,2,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
APBNKXPFTDRRDV-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
304.917983

> <PUBCHEM_MOLECULAR_FORMULA>
C9H8BrNO2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
306.19932

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(C2=C(S1)C(=CS2)Br)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(C2=C(S1)C(=CS2)Br)N

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.917983

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
2  10  8
2  8  8
3  12  8
3  7  8
7  8  8
7  9  8
8  11  8
9  10  8

$$$$