41069062
  -OEChem-04262401292D

 54 56  0     0  0  0  0  0  0999 V2000
    5.6783    0.5436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -2.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -0.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    3.8478    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.9674    3.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -3.8478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -2.1158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    1.3483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    3.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -3.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.8232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    2.8232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -0.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -0.1266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    1.8483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    3.0243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    3.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    2.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445   -0.1717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542    0.2268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869   -0.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869   -1.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2368   -1.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2368   -0.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -2.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -2.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    1.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6793   -4.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3695   -4.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -4.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8819   -3.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2619   -3.2278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 25  2  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  7 27  2  0  0  0  0
  8 28  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 25  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 28  1  0  0  0  0
 11 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 49  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 24  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 26  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  CHG  1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
41069062

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
703

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAASAAAAAsSAAAAAAAAEgBgAAAHgQQAAAADETh2AYCiYPABAiMAgHQWACDAIBlCBkAiBGITMgIZjrgtLmeEYhmxgHo6UeYfB5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxo-acetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(4-ethoxycarbonyl-1-piperazinyl)-1,2-dioxoethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_NAME>
2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoacetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxidanylidene-ethanoyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(4-carbethoxypiperazino)-2-keto-acetyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N3O7S/c1-4-28-18(27)22-7-5-21(6-8-22)16(24)14(23)20-15-13(17(25)26)11-9-19(2,3)29-10-12(11)30-15/h4-10H2,1-3H3,(H,20,23)(H,25,26)/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
KOFRNRJMKWZBMR-UHFFFAOYSA-M

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
438.13349629

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24N3O7S-

> <PUBCHEM_MOLECULAR_WEIGHT>
438.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C(=O)NC2=C(C3=C(S2)COC(C3)(C)C)C(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)N1CCN(CC1)C(=O)C(=O)NC2=C(C3=C(S2)COC(C3)(C)C)C(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
157

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.13349629

> <PUBCHEM_TOTAL_CHARGE>
-1

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  15  8
1  24  8
14  15  8
14  19  8
19  24  8

$$$$