31886858
  -OEChem-05102404542D

 59 60  0     0  0  0  0  0  0999 V2000
    5.6783   -1.1699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.8651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.9632    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.3651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -2.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -1.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6318    3.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9639    3.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.1098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -3.2732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.8401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.1349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.3109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.5378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    0.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445   -1.8851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542   -1.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -4.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -4.4398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8400   -3.0458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2385   -2.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -2.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -2.7078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.1718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -4.4492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -3.8292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.2092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2479   -1.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.8432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0079   -1.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -0.6942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1787    2.7929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    3.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4254    4.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    4.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    3.4152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  4 24  2  0  0  0  0
  5 25  2  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 30  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  7 47  1  0  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  8 54  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 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 16 24  1  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
31886858

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
513

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAASAAAAAkAAAAAAAAAEgBgAAAHgQQAAAADETh2AYDiYPABAiMAgDQWACDAIBlCBkAiJEITMiIZjrgtJmWEYhu1gPo6WeYfB5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoylamino]ethyl-diethyl-ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-oxomethyl]amino]ethyl-diethylammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoylamino]ethyl-diethylazanium

> <PUBCHEM_IUPAC_NAME>
2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoylamino]ethyl-diethylazanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3-ethoxycarbonyl-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoylamino]ethyl-diethyl-azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3-carbethoxy-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoylamino]ethyl-diethyl-ammonium

> <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)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
XBUDWAVVCWSMIX-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
398.21135268

> <PUBCHEM_MOLECULAR_FORMULA>
C19H32N3O4S+

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[NH+](CC)CCNC(=O)NC1=C(C2=C(S1)COC(C2)(C)C)C(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[NH+](CC)CCNC(=O)NC1=C(C2=C(S1)COC(C2)(C)C)C(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.21135268

> <PUBCHEM_TOTAL_CHARGE>
1

> <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  20  8
11  12  8
11  16  8
16  20  8

$$$$