31886859
  -OEChem-05132411472D

 58 59  0     0  0  0  0  0  0999 V2000
    5.6783   -0.7369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    2.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    0.0679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.5302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.7982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -2.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -4.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    3.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    4.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.4071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.5679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.7439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.1239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.6048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445   -1.4521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542   -1.0536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -1.8762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -2.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3445   -2.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6542   -1.9196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7869   -2.9977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7869   -3.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -0.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7249   -3.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -3.9332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7988   -3.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -4.5723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -4.7992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988   -3.9522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    3.2259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    4.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254    4.6763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    4.7237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    3.8482    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 26  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  2  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  6 38  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 47  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 28  1  0  0  0  0
 10 29  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 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 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31886859

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAkAAAAAAAAAEgBgAAAHgQQAAAADETh2AYDiYPABAiMAgDQWACDAIBlCBkAiJEITMiIZjrgtJmWEYhu1gPo6WeYfB5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H31N3O4S/c1-6-22(7-2)10-9-20-18(24)21-16-15(17(23)25-8-3)13-11-19(4,5)26-12-14(13)27-16/h6-12H2,1-5H3,(H2,20,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
XBUDWAVVCWSMIX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
397.20352765

> <PUBCHEM_MOLECULAR_FORMULA>
C19H31N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
397.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCNC(=O)NC1=C(C2=C(S1)COC(C2)(C)C)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCNC(=O)NC1=C(C2=C(S1)COC(C2)(C)C)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
397.20352765

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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

$$$$