692194
  -OEChem-04242416132D

 26 28  0     0  0  0  0  0  0999 V2000
    2.6691   -0.0080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8590    0.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8590   -1.4060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.3988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4426   -0.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    1.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -2.2212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6438   -1.4112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035   -1.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9035   -0.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.0188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389    1.8082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478    2.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    0.6704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
692194

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
300

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgBwAAAHgQQAAAACAyF0AOwz4LABAiMACVSUACDCIAlKhBIiBkG7MgdJjLktZukMSpm1Bnu6Ye4UAMAAEAAAgAAQAAAgAAEAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,3-benzodioxol-5-yl)-2-thiophenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1,3-benzodioxol-5-yl)thiophene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H9NO3S/c14-12(11-2-1-5-17-11)13-8-3-4-9-10(6-8)16-7-15-9/h1-6H,7H2,(H,13,14)

> <PUBCHEM_IUPAC_INCHIKEY>
WEFYRXKTLVGOFU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
247.03031432

> <PUBCHEM_MOLECULAR_FORMULA>
C12H9NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
247.27

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1OC2=C(O1)C=C(C=C2)NC(=O)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1OC2=C(O1)C=C(C=C2)NC(=O)C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
75.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.03031432

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  14  8
1  17  8
10  11  8
14  15  8
15  16  8
16  17  8
6  7  8
6  9  8
7  10  8
8  11  8
8  9  8

$$$$