69446872
  -OEChem-05052411312D

 37 39  0     0  0  0  0  0  0999 V2000
    4.6783   -1.0361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497   -0.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.2314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.2682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.2314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3497   -1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007   -1.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0406   -2.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3007   -0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    0.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    0.1609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.2436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.7063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.7063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5137    2.8575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    2.1403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8023   -1.9618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4510   -2.6659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8491   -3.4471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6303   -3.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8023   -0.2330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 21  1  0  0  0  0
  4 16  2  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 30  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69446872

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAASJAAAAwAAAAAAAAAEgB4AAAHgQQAAAADASh2AIyhYLABEiMAqlS0AKDCIBlKBkIiBHGTMgOJjrk9b+HGajkxBH46ceYn8KOgAAAAAAAAAAAAAAAAAgAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-3-methyl-furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylfuran-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylfuran-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-aminocarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methyl-furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-carbamoyl-4,5,6,7-tetrahydrobenzothiophen-2-yl)-3-methyl-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16N2O3S/c1-8-6-7-20-12(8)14(19)17-15-11(13(16)18)9-4-2-3-5-10(9)21-15/h6-7H,2-5H2,1H3,(H2,16,18)(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
KUNZVJZNGXLDBA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
304.08816355

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
304.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(OC=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(OC=C1)C(=O)NC2=C(C3=C(S2)CCCC3)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.08816355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  12  8
1  14  8
10  12  8
10  13  8
13  14  8
17  18  8
18  19  8
19  21  8
3  17  8
3  21  8

$$$$