673474
  -OEChem-05052421142D

 27 28  0     0  0  0  0  0  0999 V2000
    6.6649    3.5979    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5202   -1.8378    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3862    1.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4432   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111   -2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111   -2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6233   -3.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989   -3.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5772    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    1.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0772    2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772    2.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -3.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2589   -4.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -3.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973   -3.9623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1633   -4.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005   -3.2334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1785    1.6462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7127    3.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 16  3  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
673474

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABAEAAAAAAAAAAAAAAAASJAAAAAAAAAAAAAAAAB4AAAHgRQAAABLASB2AAyhYLABEicBqFSUAKjCIBlKB0IiBHGTOgOpjLktL+HGSjkxBH4656YFwIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-bromo-N-(3-cyano-4,5-dimethyl-2-thienyl)furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-N-(3-cyano-4,5-dimethyl-2-thiophenyl)-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-bromo-<I>N</I>-(3-cyano-4,5-dimethylthiophen-2-yl)furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
5-bromo-N-(3-cyano-4,5-dimethylthiophen-2-yl)furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-bromanyl-N-(3-cyano-4,5-dimethyl-thiophen-2-yl)furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-bromo-N-(3-cyano-4,5-dimethyl-2-thienyl)-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9BrN2O2S/c1-6-7(2)18-12(8(6)5-14)15-11(16)9-3-4-10(13)17-9/h3-4H,1-2H3,(H,15,16)

> <PUBCHEM_IUPAC_INCHIKEY>
SFTYBGCSHTUZQA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
323.95681

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9BrN2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
325.18

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=C1C#N)NC(=O)C2=CC=C(O2)Br)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=C1C#N)NC(=O)C2=CC=C(O2)Br)C

> <PUBCHEM_CACTVS_TPSA>
94.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.95681

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
14  15  8
15  17  8
17  18  8
2  10  8
2  8  8
3  14  8
3  18  8
7  8  8
7  9  8
9  10  8

$$$$