8035117
  -OEChem-04202411072D

 48 49  0     0  0  0  0  0  0999 V2000
    5.6783   -1.3344    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    1.9699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -3.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.5297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.3957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    2.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    3.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    0.9453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    0.9453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -2.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -2.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -0.0297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.3733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.5263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.0073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -2.4738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -2.8723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -0.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445   -2.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542   -1.6512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    2.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    3.4083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793   -3.3398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695   -3.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254    4.0788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    4.1262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    3.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719   -3.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 23  1  0  0  0  0
  6 48  1  0  0  0  0
  7 17  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 38  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 23  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8035117

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
460

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAkAAAAAAAAAEgBgAAAHgQQCAAADETh2AYDiYLABgiMAgDQWACDAIBlCBkAiJEITMiINjrgtJmGUYhu1gNo6WeYfB5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(3-hydroxypropylamino)-oxomethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid ethyl ester

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24N2O5S/c1-4-22-14(20)12-10-8-16(2,3)23-9-11(10)24-13(12)18-15(21)17-6-5-7-19/h19H,4-9H2,1-3H3,(H2,17,18,21)

> <PUBCHEM_IUPAC_INCHIKEY>
SCLDGLTZUGTEEF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
356.14059304

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
356.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)NCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1=C(SC2=C1CC(OC2)(C)C)NC(=O)NCCCO

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
356.14059304

> <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  12  8
1  17  8
11  12  8
11  16  8
16  17  8

$$$$