1251136
  -OEChem-05062421012D

 43 45  0     0  0  0  0  0  0999 V2000
    5.6783   -2.0359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497   -2.9062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.7312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    1.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    0.7303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    0.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    2.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3497   -1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3007   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3007   -2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.2438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -2.7061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.7061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.7312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    0.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631   -0.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719   -0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    1.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    2.7068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254    3.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    3.4247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    2.5492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1581   -0.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8023   -1.2328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8023   -2.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  2  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1251136

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
499

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABgAAAAAAAAAAAAAAAAASJAAAAkAAAAAAAAAEgB4AAAHgQQAAAADESl2AKyiYLABAiMAiHSWACDAIBlCBlIiBkATMgIJjrgtZmGEYhmxAHo6ceYfB5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 5,5-dimethyl-2-(thiophene-2-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
5,5-dimethyl-2-[[oxo(thiophen-2-yl)methyl]amino]-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 5,5-dimethyl-2-(thiophene-2-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 5,5-dimethyl-2-(thiophene-2-carbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 5,5-dimethyl-2-(thiophen-2-ylcarbonylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5,5-dimethyl-2-(2-thenoylamino)-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19NO4S2/c1-4-21-16(20)13-10-8-17(2,3)22-9-12(10)24-15(13)18-14(19)11-6-5-7-23-11/h5-7H,4,8-9H2,1-3H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
DWWBKUJXNLBWFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
365.07555043

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19NO4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
365.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.07555043

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  11  8
1  16  8
10  11  8
10  15  8
15  16  8
2  20  8
2  24  8
20  22  8
22  23  8
23  24  8

$$$$